 vasp.6.5.0 dev (build Apr 24 2024 15:46:29) gamma-only                         
  
 executed on             LinuxIFC date 2024.08.31  08:59:08
 running    4 mpi-ranks, on    1 nodes
 distrk:  each k-point on    4 cores,    1 groups
 distr:  one band on NCORE=   1 cores,    4 groups


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


 INCAR:
   NSW = 5000
   IBRION = 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
  velocities in cartesian coordinates


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


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


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

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

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

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


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

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


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


The static configuration has the point symmetry C_1 .


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

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


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


The dynamic configuration has the point symmetry C_1 .


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


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

                                     Primitive cell                                     

  volume of cell :     804.5771

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

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620

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

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

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

 
 
 KPOINTS: auto k-points                           

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

 Generating k-lattice:

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

  Length of vectors
     0.107978566  0.107978115  0.107979620

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 
 
 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) 
   0.62072507  0.36998902  0.33680501
   0.35186729  0.00922229  0.61274791
   0.42878036  0.10418483  0.44729139
   0.37284752  0.19635603  0.48424701
   0.37424891  0.01723586  0.37159044
   0.54058738  0.10004721  0.48901379
   0.23935979  0.74344068  0.99979508
   0.17712568  0.46060382  0.95141457
   0.25545736  0.61247614  0.73817897
   0.51862799  0.74915396  0.72999616
   0.01872535  0.33578691  0.14041487
   0.35554968  0.65310393  0.49007129
   0.24547267  0.51438728  0.23886826
   0.40783821  0.76258784  0.25110575
   0.46746183  0.46323471  0.65766946
   0.76519634  0.75554551  0.90728803
   0.28186678  0.98426506  0.70323693
   0.58391523  0.23889161  0.74639751
   0.52380993  0.82200413  0.01276934
   0.27397683  0.25669156  0.09669141
   0.74254252  0.49613464  0.76739741
   0.52893149  0.52188945  0.31463726
   0.79074095  0.24740517  0.96215523
   0.67392994  0.34800190  0.51479753
   0.49339251  0.21084887  0.28549168
   0.65613584  0.99581497  0.84232071
   0.00152823  0.64137808  0.83433631
   0.34079262  0.99345756  0.12841137
   0.51386474  0.17528700  0.00073495
   0.75963357  0.35984221  0.22956330
   0.85644332  0.53123417  0.03858413
   0.16807177  0.61353084  0.88084184
   0.40071420  0.61814518  0.65443181
   0.61615214  0.82888777  0.87327550
   0.37862524  0.82752495  0.09669072
   0.38933410  0.60810402  0.32313931
   0.17971223  0.39402554  0.10810995
   0.62060174  0.38803996  0.66924528
   0.84139532  0.60513960  0.88730543
   0.63871592  0.16477096  0.89068700
   0.40632025  0.16029707  0.12626186
   0.85302909  0.36942244  0.09658378
 
 position of ions in cartesian coordinates  (Angst):
   2.12483541  0.22844367  6.50661701
   0.32492320 -4.15455237  4.77308283
   1.21644841 -2.36187827  4.80455967
   0.25863383 -1.98177295  5.16329168
   1.42944433 -2.43931460  3.74008941
   1.95579709 -2.67757455  5.53678653
  -5.02586462 -1.76461142  9.71723953
  -4.20410971 -3.37858665  7.78882295
  -3.33760482 -0.86525121  7.87200530
  -1.75643873  0.13193992  9.79170536
  -1.74383370  1.34493597  2.42576604
  -1.71738450  1.12233908  7.34569153
  -1.04263040  1.89665954  4.89506296
  -0.78715274  3.52099769  6.96736002
  -0.73928352 -1.33841462  7.78506389
  -0.52656665 -1.04451138 11.90052134
  -4.46650671  1.93463627  9.65242202
   0.72539779 -3.49355871  7.69116766
   0.84577771  5.57066204  6.65885674
   0.77324351  1.10142176  3.07489820
   0.88039551 -1.86729148  9.83240803
   0.87955712  1.42671265  6.69255001
   1.47805122 -4.92019063  9.80411882
   1.92771674 -1.14817681  7.53201771
   1.94915457 -0.51382439  4.85101934
  -2.09021956  1.05670416 12.22516957
  -5.85306939 -1.32820637  7.24033518
  -1.75004685  5.95488456  7.16893655
   3.38497440  1.20157230  3.38140204
   3.69553980  0.89681523  6.61211763
   4.54288346  3.39131255  6.99062397
  -4.60340829 -1.84004588  8.14808584
  -1.87267786 -0.24973663  8.20129198
  -1.86760525 -0.30548891 11.36275645
  -0.66374309  5.03097805  6.38562190
  -0.60652446  1.96168537  6.47255293
  -0.56726765  1.96821639  3.34194047
   0.73084704 -1.93574031  8.22385623
   0.75633790 -1.94233784 11.43888824
   0.88212256 -4.99705684  8.30368368
   2.09080908  0.23428923  3.39604872
   4.92835968  1.87816116  6.46507942
 


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


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

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

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



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



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

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.83 kB
  Total+kin.   -28.728     -28.019     -26.731       2.173      -2.048      -0.641
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


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


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



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

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

      MLFF:  cpu time      0.0116: real time      0.0116
 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:    -14.28095   -14.16701   -13.46898     1.33752    -1.01027    -0.27181
  in kB     -28.43807   -28.21117   -26.82117     2.66345    -2.01177    -0.54127
  external pressure =      -27.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.82 kB
  Total+kin.   -28.438     -28.211     -26.821       2.663      -2.012      -0.541
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.13484      0.22844      6.50662        -0.335574     -0.025058      0.007564
      0.32492     -4.15455      4.77308        -0.003223     -0.003284      0.000197
      1.21645     -2.36188      4.80456         0.000866      0.003296     -0.000311
      0.25863     -1.98177      5.16329        -0.000820      0.001817     -0.003028
      1.42944     -2.43931      3.74009         0.002172     -0.000471      0.000939
      1.95580     -2.67757      5.53679        -0.003345      0.000100      0.001333
     -5.02586     -1.76461      9.71724        -0.000138      0.001760     -0.001981
     -4.20411     -3.37859      7.78882        -0.001913      0.001554     -0.001153
     -3.33760     -0.86525      7.87201        -0.003626     -0.002759      0.000668
     -1.75644      0.13194      9.79171         0.000392      0.000460      0.001581
     -1.74383      1.34494      2.42577        -0.014115     -0.001808     -0.005492
     -1.71738      1.12234      7.34569        -0.009148     -0.002925      0.004281
     -1.04263      1.89666      4.89506        -0.006859      0.001943     -0.011914
     -0.78715      3.52100      6.96736        -0.005508      0.010570      0.002186
     -0.73928     -1.33841      7.78506        -0.002652     -0.002694      0.002603
     -0.52657     -1.04451     11.90052         0.002056     -0.001657     -0.000405
     -4.46651      1.93464      9.65242         0.001284      0.002984      0.003320
      0.72540     -3.49356      7.69117         0.001057     -0.004340      0.002488
      0.84578      5.57066      6.65886        -0.000065      0.001006     -0.000389
      0.77324      1.10142      3.07490         0.000579     -0.000262     -0.002384
      0.88040     -1.86729      9.83241        -0.000832     -0.002947      0.004289
      0.87956      1.42671      6.69255         0.089965     -0.070995     -0.011542
      1.47805     -4.92019      9.80412        -0.006525     -0.005666      0.013107
      1.92772     -1.14818      7.53202         0.016772      0.012760     -0.011113
      1.94915     -0.51382      4.85102         0.017580      0.004326      0.007383
     -2.09022      1.05670     12.22517        -0.000597     -0.000264      0.001116
     -5.85307     -1.32821      7.24034         0.000181     -0.003160      0.000578
     -1.75005      5.95488      7.16894         0.002167      0.002061     -0.000415
      3.38497      1.20157      3.38140         0.001090     -0.001341      0.004530
      3.69554      0.89682      6.61212         0.170702      0.067329      0.011327
      4.54288      3.39131      6.99062        -0.004121     -0.015533     -0.003315
     -4.60341     -1.84005      8.14809        -0.000236      0.000970     -0.001002
     -1.87268     -0.24974      8.20129         0.007997      0.001371     -0.006715
     -1.86761     -0.30549     11.36276         0.001343     -0.002171     -0.001117
     -0.66374      5.03098      6.38562        -0.002065     -0.005575      0.000171
     -0.60652      1.96169      6.47255         0.037653     -0.019216      0.002922
     -0.56727      1.96822      3.34194         0.008066      0.002016      0.011925
      0.73085     -1.93574      8.22386         0.004374      0.014773     -0.010330
      0.75634     -1.94234     11.43889         0.002300      0.010663     -0.001472
      0.88212     -4.99706      8.30368        -0.000498      0.005778     -0.010188
      2.09081      0.23429      3.39605        -0.008170     -0.004129      0.000814
      4.92836      1.87816      6.46508         0.041429      0.028717     -0.001059
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26371824 eV

  ML energy  without entropy=     -319.26371824  ML energy(sigma->0) =     -319.26371824

      MLFF:  cpu time      0.0196: real time      0.0740
     LOOP+:  cpu time      0.0312: real time      0.0856
 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:    -14.55803   -13.96594   -13.37963     0.84754    -1.04569    -0.37139
  in kB     -28.98981   -27.81077   -26.64325     1.68773    -2.08232    -0.73955
  external pressure =      -27.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.81 kB
  Total+kin.   -28.990     -27.811     -26.643       1.688      -2.082      -0.740
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11484      0.22844      6.50662         0.332370      0.011780     -0.011650
      0.32492     -4.15455      4.77308        -0.003454     -0.001396      0.001180
      1.21645     -2.36188      4.80456        -0.001578     -0.001189     -0.000967
      0.25863     -1.98177      5.16329        -0.001010     -0.001261     -0.004591
      1.42944     -2.43931      3.74009         0.001195     -0.000588      0.000053
      1.95580     -2.67757      5.53679        -0.002435      0.000329      0.001449
     -5.02586     -1.76461      9.71724         0.000640     -0.001527     -0.000108
     -4.20411     -3.37859      7.78882         0.000928      0.000726      0.003273
     -3.33760     -0.86525      7.87201         0.001011     -0.001278      0.000331
     -1.75644      0.13194      9.79171         0.003022      0.000023     -0.003352
     -1.74383      1.34494      2.42577         0.014002      0.002116      0.007188
     -1.71738      1.12234      7.34569         0.010560      0.001490     -0.003385
     -1.04263      1.89666      4.89506         0.008645     -0.002565      0.010550
     -0.78715      3.52100      6.96736         0.006332     -0.009829     -0.000206
     -0.73928     -1.33841      7.78506         0.003059      0.002130     -0.003086
     -0.52657     -1.04451     11.90052         0.001890      0.000261     -0.001789
     -4.46651      1.93464      9.65242         0.001445      0.003256      0.002879
      0.72540     -3.49356      7.69117         0.000328      0.003110     -0.002219
      0.84578      5.57066      6.65886        -0.001195     -0.002281     -0.001486
      0.77324      1.10142      3.07490         0.000638     -0.000679      0.002914
      0.88040     -1.86729      9.83241        -0.000916      0.002129     -0.003332
      0.87956      1.42671      6.69255        -0.092251      0.076125      0.013697
      1.47805     -4.92019      9.80412         0.009191      0.005465     -0.010859
      1.92772     -1.14818      7.53202        -0.017712     -0.011728      0.009052
      1.94915     -0.51382      4.85102        -0.018102     -0.002184     -0.004161
     -2.09022      1.05670     12.22517         0.000974     -0.000082     -0.002199
     -5.85307     -1.32821      7.24034         0.000698     -0.000616      0.000161
     -1.75005      5.95488      7.16894         0.000908      0.000413      0.001719
      3.38497      1.20157      3.38140        -0.002826     -0.001786     -0.003066
      3.69554      0.89682      6.61212        -0.163322     -0.062686     -0.011572
      4.54288      3.39131      6.99062         0.003212      0.018716      0.000810
     -4.60341     -1.84005      8.14809        -0.002399      0.000568     -0.002757
     -1.87268     -0.24974      8.20129        -0.008683     -0.004983      0.005108
     -1.86761     -0.30549     11.36276         0.000303     -0.002076      0.001809
     -0.66374      5.03098      6.38562        -0.002384      0.008728     -0.000879
     -0.60652      1.96169      6.47255        -0.038183      0.020748     -0.003985
     -0.56727      1.96822      3.34194        -0.007461      0.001480     -0.014173
      0.73085     -1.93574      8.22386        -0.003368     -0.013821      0.010668
      0.75634     -1.94234     11.43889         0.002312     -0.006501      0.005536
      0.88212     -4.99706      8.30368        -0.001308     -0.003394      0.010782
      2.09081      0.23429      3.39605         0.006317      0.000926     -0.002101
      4.92836      1.87816      6.46508        -0.041394     -0.028067      0.002766
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26370437 eV

  ML energy  without entropy=     -319.26370437  ML energy(sigma->0) =     -319.26370437

      MLFF:  cpu time      0.0199: real time      0.0347
     LOOP+:  cpu time      0.0199: real time      0.0347
 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:    -14.18445   -14.12616   -13.55751     1.00396    -0.91830    -0.30703
  in kB     -28.24590   -28.12982   -26.99745     1.99922    -1.82864    -0.61140
  external pressure =      -27.79 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.79 kB
  Total+kin.   -28.246     -28.130     -26.997       1.999      -1.829      -0.611
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.23844      6.50662        -0.014466     -0.312339      0.038369
      0.32492     -4.15455      4.77308        -0.004569     -0.004884      0.001121
      1.21645     -2.36188      4.80456         0.003543      0.011191      0.000954
      0.25863     -1.98177      5.16329        -0.000966      0.000890     -0.002589
      1.42944     -2.43931      3.74009         0.001743     -0.001135      0.000344
      1.95580     -2.67757      5.53679        -0.002083      0.002401      0.003431
     -5.02586     -1.76461      9.71724         0.000734     -0.001195     -0.000392
     -4.20411     -3.37859      7.78882        -0.000896     -0.000113      0.002390
     -3.33760     -0.86525      7.87201        -0.001673     -0.001399      0.000304
     -1.75644      0.13194      9.79171         0.000948      0.001476     -0.000935
     -1.74383      1.34494      2.42577        -0.007093     -0.000018     -0.001235
     -1.71738      1.12234      7.34569         0.011246      0.003216     -0.004224
     -1.04263      1.89666      4.89506         0.007076     -0.001956      0.007491
     -0.78715      3.52100      6.96736         0.005110     -0.007767     -0.000188
     -0.73928     -1.33841      7.78506        -0.013350      0.003107      0.000963
     -0.52657     -1.04451     11.90052         0.001495     -0.001675      0.000253
     -4.46651      1.93464      9.65242         0.000799      0.002697      0.003226
      0.72540     -3.49356      7.69117        -0.003538     -0.013268      0.002869
      0.84578      5.57066      6.65886        -0.000837     -0.002376     -0.001119
      0.77324      1.10142      3.07490        -0.001980      0.003668     -0.001307
      0.88040     -1.86729      9.83241        -0.005169     -0.004548      0.014663
      0.87956      1.42671      6.69255        -0.075190      0.089143      0.012249
      1.47805     -4.92019      9.80412        -0.002262     -0.003408      0.007757
      1.92772     -1.14818      7.53202         0.011866      0.119663     -0.077935
      1.94915     -0.51382      4.85102         0.003480      0.032656      0.030652
     -2.09022      1.05670     12.22517         0.000119     -0.001670     -0.000181
     -5.85307     -1.32821      7.24034         0.000191     -0.002610      0.001653
     -1.75005      5.95488      7.16894         0.002760      0.000351     -0.003934
      3.38497      1.20157      3.38140         0.000140      0.000933      0.002304
      3.69554      0.89682      6.61212         0.063604      0.042048      0.004383
      4.54288      3.39131      6.99062        -0.003006     -0.004780     -0.000532
     -4.60341     -1.84005      8.14809        -0.001453      0.002046     -0.002965
     -1.87268     -0.24974      8.20129         0.003366     -0.010143      0.001165
     -1.86761     -0.30549     11.36276         0.001135     -0.001011     -0.000038
     -0.66374      5.03098      6.38562        -0.003885      0.008094      0.000173
     -0.60652      1.96169      6.47255        -0.030842      0.013765     -0.002736
     -0.56727      1.96822      3.34194         0.002981      0.002016     -0.005094
      0.73085     -1.93574      8.22386         0.026770      0.022339     -0.022487
      0.75634     -1.94234     11.43889         0.003809      0.007671     -0.005028
      0.88212     -4.99706      8.30368         0.000129      0.009029     -0.006034
      2.09081      0.23429      3.39605        -0.003078     -0.014412      0.003563
      4.92836      1.87816      6.46508         0.023291      0.012308     -0.001325
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26381009 eV

  ML energy  without entropy=     -319.26381009  ML energy(sigma->0) =     -319.26381009

      MLFF:  cpu time      0.0212: real time      0.0215
     LOOP+:  cpu time      0.0212: real time      0.0215
 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:    -14.66044   -14.00981   -13.28293     1.17663    -1.14432    -0.33868
  in kB     -29.19376   -27.89814   -26.45067     2.34307    -2.27873    -0.67442
  external pressure =      -27.85 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.85 kB
  Total+kin.   -29.194     -27.898     -26.451       2.343      -2.279      -0.674
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.21844      6.50662         0.022320      0.313353     -0.046051
      0.32492     -4.15455      4.77308        -0.002111      0.000206      0.000241
      1.21645     -2.36188      4.80456        -0.004287     -0.009095     -0.002254
      0.25863     -1.98177      5.16329        -0.000913     -0.000379     -0.005051
      1.42944     -2.43931      3.74009         0.001601      0.000049      0.000665
      1.95580     -2.67757      5.53679        -0.003695     -0.002092     -0.000667
     -5.02586     -1.76461      9.71724        -0.000237      0.001446     -0.001708
     -4.20411     -3.37859      7.78882        -0.000055      0.002425     -0.000275
     -3.33760     -0.86525      7.87201        -0.000956     -0.002658      0.000698
     -1.75644      0.13194      9.79171         0.002499     -0.001003     -0.000842
     -1.74383      1.34494      2.42577         0.007060      0.000368      0.002949
     -1.71738      1.12234      7.34569        -0.009834     -0.004693      0.005146
     -1.04263      1.89666      4.89506        -0.005289      0.001352     -0.008869
     -0.78715      3.52100      6.96736        -0.004325      0.008550      0.002174
     -0.73928     -1.33841      7.78506         0.013966     -0.003768     -0.001407
     -0.52657     -1.04451     11.90052         0.002456      0.000295     -0.002462
     -4.46651      1.93464      9.65242         0.001942      0.003562      0.002976
      0.72540     -3.49356      7.69117         0.004967      0.012211     -0.002638
      0.84578      5.57066      6.65886        -0.000414      0.001110     -0.000765
      0.77324      1.10142      3.07490         0.003261     -0.004653      0.001872
      0.88040     -1.86729      9.83241         0.003489      0.003810     -0.013873
      0.87956      1.42671      6.69255         0.072115     -0.085701     -0.010167
      1.47805     -4.92019      9.80412         0.005041      0.003306     -0.005661
      1.92772     -1.14818      7.53202        -0.014061     -0.124821      0.081364
      1.94915     -0.51382      4.85102        -0.004278     -0.030802     -0.028771
     -2.09022      1.05670     12.22517         0.000269      0.001348     -0.000931
     -5.85307     -1.32821      7.24034         0.000699     -0.001149     -0.000935
     -1.75005      5.95488      7.16894         0.000304      0.002133      0.005277
      3.38497      1.20157      3.38140        -0.001933     -0.004062     -0.000898
      3.69554      0.89682      6.61212        -0.064263     -0.042542     -0.005215
      4.54288      3.39131      6.99062         0.002143      0.008159     -0.001958
     -4.60341     -1.84005      8.14809        -0.001182     -0.000526     -0.000791
     -1.87268     -0.24974      8.20129        -0.004080      0.006640     -0.002827
     -1.86761     -0.30549     11.36276         0.000496     -0.003264      0.000755
     -0.66374      5.03098      6.38562        -0.000551     -0.004977     -0.000877
     -0.60652      1.96169      6.47255         0.030449     -0.012469      0.001666
     -0.56727      1.96822      3.34194        -0.002495      0.001440      0.002842
      0.73085     -1.93574      8.22386        -0.026370     -0.021689      0.023170
      0.75634     -1.94234     11.43889         0.000784     -0.003612      0.009181
      0.88212     -4.99706      8.30368        -0.001938     -0.006768      0.006788
      2.09081      0.23429      3.39605         0.001277      0.011242     -0.004929
      4.92836      1.87816      6.46508        -0.023871     -0.012281      0.003054
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26382356 eV

  ML energy  without entropy=     -319.26382356  ML energy(sigma->0) =     -319.26382356

      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:    -14.40140   -13.96538   -13.51740     1.10031    -1.17896    -0.35922
  in kB     -28.67793   -27.80966   -26.91759     2.19108    -2.34770    -0.71533
  external pressure =      -27.80 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.80 kB
  Total+kin.   -28.678     -27.810     -26.918       2.191      -2.348      -0.715
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.51662         0.012337      0.044978     -0.213405
      0.32492     -4.15455      4.77308        -0.006145     -0.007580      0.000715
      1.21645     -2.36188      4.80456         0.012274      0.033898     -0.002130
      0.25863     -1.98177      5.16329        -0.003509     -0.002943     -0.003405
      1.42944     -2.43931      3.74009         0.000486     -0.004817     -0.000002
      1.95580     -2.67757      5.53679        -0.003823     -0.005239      0.000236
     -5.02586     -1.76461      9.71724         0.000371     -0.000375     -0.002068
     -4.20411     -3.37859      7.78882        -0.001564      0.002887      0.000538
     -3.33760     -0.86525      7.87201        -0.000215     -0.001926      0.000305
     -1.75644      0.13194      9.79171         0.003184     -0.000487     -0.001964
     -1.74383      1.34494      2.42577        -0.001660      0.000296      0.000460
     -1.71738      1.12234      7.34569         0.002299     -0.001811      0.000537
     -1.04263      1.89666      4.89506         0.001477      0.000316      0.002730
     -0.78715      3.52100      6.96736         0.001590     -0.002188      0.000170
     -0.73928     -1.33841      7.78506         0.011408     -0.000480     -0.000134
     -0.52657     -1.04451     11.90052         0.002751     -0.001121     -0.002427
     -4.46651      1.93464      9.65242         0.001550      0.003492      0.002507
      0.72540     -3.49356      7.69117         0.005523      0.012018     -0.000243
      0.84578      5.57066      6.65886         0.001135     -0.001563     -0.001989
      0.77324      1.10142      3.07490        -0.006800      0.006138     -0.005009
      0.88040     -1.86729      9.83241         0.001890      0.002298     -0.009041
      0.87956      1.42671      6.69255        -0.009368      0.009363      0.018197
      1.47805     -4.92019      9.80412        -0.000301      0.000515      0.003731
      1.92772     -1.14818      7.53202        -0.010124     -0.077328      0.073493
      1.94915     -0.51382      4.85102         0.003405      0.017312      0.084128
     -2.09022      1.05670     12.22517         0.002355      0.001154     -0.001400
     -5.85307     -1.32821      7.24034        -0.000033     -0.001930     -0.001115
     -1.75005      5.95488      7.16894         0.003650     -0.001576     -0.008504
      3.38497      1.20157      3.38140         0.008001      0.005927     -0.003258
      3.69554      0.89682      6.61212         0.007092      0.003714      0.013768
      4.54288      3.39131      6.99062        -0.000977      0.001517     -0.002202
     -4.60341     -1.84005      8.14809        -0.001062      0.000247     -0.000857
     -1.87268     -0.24974      8.20129        -0.006375      0.000608     -0.000363
     -1.86761     -0.30549     11.36276        -0.000814     -0.001790      0.001608
     -0.66374      5.03098      6.38562        -0.006161      0.007095      0.004553
     -0.60652      1.96169      6.47255        -0.003474      0.002826     -0.003205
     -0.56727      1.96822      3.34194         0.008755     -0.003322     -0.000916
      0.73085     -1.93574      8.22386        -0.021830     -0.023176      0.014771
      0.75634     -1.94234     11.43889         0.001840      0.002121      0.008003
      0.88212     -4.99706      8.30368        -0.009375     -0.009033      0.001554
      2.09081      0.23429      3.39605        -0.003247     -0.011420      0.032619
      4.92836      1.87816      6.46508         0.003486      0.001385     -0.000983
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26430373 eV

  ML energy  without entropy=     -319.26430373  ML energy(sigma->0) =     -319.26430373

      MLFF:  cpu time      0.0213: real time      0.0217
     LOOP+:  cpu time      0.0213: real time      0.0217
 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:    -14.45361   -14.16875   -13.32220     1.08445    -0.87655    -0.28404
  in kB     -28.78189   -28.21463   -26.52889     2.15950    -1.74550    -0.56561
  external pressure =      -27.84 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.84 kB
  Total+kin.   -28.782     -28.215     -26.529       2.159      -1.746      -0.566
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.49662        -0.006871     -0.039367      0.216257
      0.32492     -4.15455      4.77308        -0.000491      0.002965      0.000650
      1.21645     -2.36188      4.80456        -0.013227     -0.032368      0.000920
      0.25863     -1.98177      5.16329         0.001759      0.003579     -0.004239
      1.42944     -2.43931      3.74009         0.002878      0.003778      0.001063
      1.95580     -2.67757      5.53679        -0.001961      0.005754      0.002486
     -5.02586     -1.76461      9.71724         0.000118      0.000657     -0.000024
     -4.20411     -3.37859      7.78882         0.000633     -0.000586      0.001557
     -3.33760     -0.86525      7.87201        -0.002430     -0.002136      0.000701
     -1.75644      0.13194      9.79171         0.000230      0.000955      0.000226
     -1.74383      1.34494      2.42577         0.001705      0.000059      0.001264
     -1.71738      1.12234      7.34569        -0.001054      0.000307      0.000435
     -1.04263      1.89666      4.89506         0.000230     -0.000901     -0.004238
     -0.78715      3.52100      6.96736        -0.000853      0.003069      0.001821
     -0.73928     -1.33841      7.78506        -0.010929     -0.000193     -0.000276
     -0.52657     -1.04451     11.90052         0.001198     -0.000240      0.000226
     -4.46651      1.93464      9.65242         0.001176      0.002746      0.003702
      0.72540     -3.49356      7.69117        -0.004124     -0.013178      0.000473
      0.84578      5.57066      6.65886        -0.002412      0.000355      0.000121
      0.77324      1.10142      3.07490         0.008198     -0.007241      0.005588
      0.88040     -1.86729      9.83241        -0.003599     -0.003055      0.009890
      0.87956      1.42671      6.69255         0.010847     -0.009064     -0.016996
      1.47805     -4.92019      9.80412         0.003118     -0.000619     -0.001672
      1.92772     -1.14818      7.53202         0.008362      0.073941     -0.073669
      1.94915     -0.51382      4.85102        -0.004722     -0.018209     -0.087638
     -2.09022      1.05670     12.22517        -0.001991     -0.001501      0.000287
     -5.85307     -1.32821      7.24034         0.000927     -0.001813      0.001844
     -1.75005      5.95488      7.16894        -0.000620      0.004114      0.009911
      3.38497      1.20157      3.38140        -0.009916     -0.009192      0.004674
      3.69554      0.89682      6.61212        -0.009987     -0.004463     -0.014953
      4.54288      3.39131      6.99062         0.000159      0.001949     -0.000279
     -4.60341     -1.84005      8.14809        -0.001571      0.001252     -0.002883
     -1.87268     -0.24974      8.20129         0.005745     -0.004091     -0.001345
     -1.86761     -0.30549     11.36276         0.002457     -0.002476     -0.000901
     -0.66374      5.03098      6.38562         0.001807     -0.004137     -0.005326
     -0.60652      1.96169      6.47255         0.003592     -0.001738      0.002193
     -0.56727      1.96822      3.34194        -0.008425      0.006857     -0.001275
      0.73085     -1.93574      8.22386         0.022523      0.023976     -0.014402
      0.75634     -1.94234     11.43889         0.002741      0.001870     -0.003879
      0.88212     -4.99706      8.30368         0.007682      0.011424     -0.000796
      2.09081      0.23429      3.39605         0.001462      0.008383     -0.034225
      4.92836      1.87816      6.46508        -0.004364     -0.001420      0.002725
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26431016 eV

  ML energy  without entropy=     -319.26431016  ML energy(sigma->0) =     -319.26431016

      MLFF:  cpu time      0.0200: real time      0.0252
     LOOP+:  cpu time      0.0200: real time      0.0252
 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:    -14.87630   -14.49200   -13.42463     0.65138    -1.03341    -0.33929
  in kB     -29.62361   -28.85833   -26.73285     1.29712    -2.05786    -0.67564
  external pressure =      -28.40 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.40 kB
  Total+kin.   -29.624     -28.858     -26.733       1.297      -2.058      -0.676
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662         0.001957     -0.002486     -0.004014
      0.33492     -4.15455      4.77308        -0.596447     -0.540485     -0.010260
      1.21645     -2.36188      4.80456         0.017187     -0.023987     -0.000520
      0.25863     -1.98177      5.16329        -0.007822     -0.008104     -0.002734
      1.42944     -2.43931      3.74009         0.005722      0.005186      0.001105
      1.95580     -2.67757      5.53679         0.000499      0.011783     -0.000638
     -5.02586     -1.76461      9.71724         0.000284     -0.001265     -0.000597
     -4.20411     -3.37859      7.78882        -0.000244      0.001468      0.001131
     -3.33760     -0.86525      7.87201         0.000500     -0.002479     -0.000156
     -1.75644      0.13194      9.79171         0.003925      0.000891     -0.000549
     -1.74383      1.34494      2.42577         0.000076      0.000218      0.000669
     -1.71738      1.12234      7.34569         0.000509     -0.000015      0.000702
     -1.04263      1.89666      4.89506         0.000365     -0.000234      0.000732
     -0.78715      3.52100      6.96736        -0.001739     -0.000471      0.003075
     -0.73928     -1.33841      7.78506        -0.000315      0.000086     -0.000321
     -0.52657     -1.04451     11.90052         0.001125      0.000521     -0.001546
     -4.46651      1.93464      9.65242         0.574640      0.550861      0.015356
      0.72540     -3.49356      7.69117         0.002457      0.001043     -0.001354
      0.84578      5.57066      6.65886         0.000516      0.000133     -0.001215
      0.77324      1.10142      3.07490         0.000583     -0.000104      0.000240
      0.88040     -1.86729      9.83241        -0.000945     -0.000550     -0.000089
      0.87956      1.42671      6.69255        -0.000867      0.001399      0.001660
      1.47805     -4.92019      9.80412         0.001436     -0.000016     -0.000153
      1.92772     -1.14818      7.53202        -0.001229     -0.000608     -0.000637
      1.94915     -0.51382      4.85102        -0.001123      0.010631      0.000825
     -2.09022      1.05670     12.22517         0.001922      0.000199     -0.000822
     -5.85307     -1.32821      7.24034         0.000072     -0.002274      0.000061
     -1.75005      5.95488      7.16894         0.000985     -0.000090      0.001134
      3.38497      1.20157      3.38140         0.000401     -0.000811      0.001002
      3.69554      0.89682      6.61212        -0.000716      0.000213     -0.000202
      4.54288      3.39131      6.99062        -0.000336      0.001781     -0.001174
     -4.60341     -1.84005      8.14809        -0.002096      0.000645     -0.001951
     -1.87268     -0.24974      8.20129        -0.001681     -0.004210     -0.002054
     -1.86761     -0.30549     11.36276         0.000189     -0.004789      0.002017
     -0.66374      5.03098      6.38562        -0.001830      0.002804     -0.001941
     -0.60652      1.96169      6.47255         0.002531      0.000283     -0.003372
     -0.56727      1.96822      3.34194         0.000531      0.001892     -0.001871
      0.73085     -1.93574      8.22386         0.001071      0.001793      0.001874
      0.75634     -1.94234     11.43889         0.002945      0.001510      0.002259
      0.88212     -4.99706      8.30368        -0.003285      0.000165      0.001404
      2.09081      0.23429      3.39605        -0.001629     -0.002449      0.001561
      4.92836      1.87816      6.46508        -0.000127     -0.000078      0.001365
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26237123 eV

  ML energy  without entropy=     -319.26237123  ML energy(sigma->0) =     -319.26237123

      MLFF:  cpu time      0.0239: real time      0.0265
     LOOP+:  cpu time      0.0239: real time      0.0265
 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:    -13.98100   -13.63191   -13.42716     1.54130    -1.02292    -0.30342
  in kB     -27.84077   -27.14562   -26.73789     3.06924    -2.03697    -0.60422
  external pressure =      -27.24 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.24 kB
  Total+kin.   -27.841     -27.146     -26.738       3.069      -2.037      -0.604
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662         0.001726     -0.000027      0.001640
      0.31492     -4.15455      4.77308         0.601964      0.561092      0.012642
      1.21645     -2.36188      4.80456        -0.017138      0.027053     -0.000565
      0.25863     -1.98177      5.16329         0.006485      0.008847     -0.004913
      1.42944     -2.43931      3.74009        -0.002506     -0.006452      0.000333
      1.95580     -2.67757      5.53679        -0.006884     -0.011461      0.003002
     -5.02586     -1.76461      9.71724         0.000214      0.001537     -0.001497
     -4.20411     -3.37859      7.78882        -0.000700      0.000860      0.000977
     -3.33760     -0.86525      7.87201        -0.003084     -0.001637      0.001125
     -1.75644      0.13194      9.79171        -0.000284     -0.000490     -0.001195
     -1.74383      1.34494      2.42577        -0.000105      0.000132      0.001029
     -1.71738      1.12234      7.34569         0.000804     -0.001441      0.000282
     -1.04263      1.89666      4.89506         0.001358     -0.000352     -0.002171
     -0.78715      3.52100      6.96736         0.002379      0.001247     -0.000969
     -0.73928     -1.33841      7.78506         0.000742     -0.000766     -0.000158
     -0.52657     -1.04451     11.90052         0.002811     -0.001875     -0.000651
     -4.46651      1.93464      9.65242        -0.584332     -0.570582     -0.009843
      0.72540     -3.49356      7.69117        -0.000951     -0.002175      0.001493
      0.84578      5.57066      6.65886        -0.001790     -0.001308     -0.000695
      0.77324      1.10142      3.07490         0.000704     -0.000893      0.000258
      0.88040     -1.86729      9.83241        -0.000796     -0.000239      0.001001
      0.87956      1.42671      6.69255         0.001642     -0.000396     -0.000129
      1.47805     -4.92019      9.80412         0.001357     -0.000114      0.002263
      1.92772     -1.14818      7.53202        -0.000089      0.000768     -0.001114
      1.94915     -0.51382      4.85102         0.000240     -0.009230      0.001620
     -2.09022      1.05670     12.22517        -0.001500     -0.000518     -0.000310
     -5.85307     -1.32821      7.24034         0.000836     -0.001460      0.000697
     -1.75005      5.95488      7.16894         0.002054      0.002531      0.000206
      3.38497      1.20157      3.38140        -0.002165     -0.002346      0.000401
      3.69554      0.89682      6.61212        -0.001106     -0.000399     -0.000748
      4.54288      3.39131      6.99062        -0.000481      0.001626     -0.001306
     -4.60341     -1.84005      8.14809        -0.000536      0.000987     -0.001758
     -1.87268     -0.24974      8.20129         0.000972      0.000754      0.000379
     -1.86761     -0.30549     11.36276         0.001344      0.000616     -0.001361
     -0.66374      5.03098      6.38562        -0.002604      0.000366      0.001201
     -0.60652      1.96169      6.47255        -0.002506      0.000795      0.002364
     -0.56727      1.96822      3.34194        -0.000031      0.001566     -0.000348
      0.73085     -1.93574      8.22386        -0.000234     -0.000819     -0.001662
      0.75634     -1.94234     11.43889         0.001657      0.002525      0.001826
      0.88212     -4.99706      8.30368         0.001408      0.002232     -0.000850
      2.09081      0.23429      3.39605        -0.000161     -0.000622     -0.002867
      4.92836      1.87816      6.46508        -0.000714      0.000071      0.000372
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26239716 eV

  ML energy  without entropy=     -319.26239716  ML energy(sigma->0) =     -319.26239716

      MLFF:  cpu time      0.0308: real time      0.0311
     LOOP+:  cpu time      0.0308: real time      0.0311
 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:    -14.89318   -14.44944   -13.44874     0.64712    -1.04450    -0.34149
  in kB     -29.65723   -28.77358   -26.78086     1.28863    -2.07993    -0.68002
  external pressure =      -28.40 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.40 kB
  Total+kin.   -29.657     -28.774     -26.781       1.289      -2.080      -0.680
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662         0.000902     -0.003797     -0.006471
      0.32492     -4.14455      4.77308        -0.541791     -0.568481     -0.003900
      1.21645     -2.36188      4.80456        -0.033778     -0.042974     -0.002434
      0.25863     -1.98177      5.16329         0.007151      0.015940     -0.003616
      1.42944     -2.43931      3.74009         0.004246      0.008704     -0.001107
      1.95580     -2.67757      5.53679        -0.003918      0.003806      0.003057
     -5.02586     -1.76461      9.71724         0.000432     -0.000095     -0.000777
     -4.20411     -3.37859      7.78882         0.000021      0.000794      0.000643
     -3.33760     -0.86525      7.87201        -0.000548     -0.000466      0.000670
     -1.75644      0.13194      9.79171         0.004133     -0.000096     -0.001538
     -1.74383      1.34494      2.42577         0.000237      0.000239      0.000727
     -1.71738      1.12234      7.34569        -0.000436      0.001568      0.002082
     -1.04263      1.89666      4.89506         0.000318      0.000183     -0.000286
     -0.78715      3.52100      6.96736        -0.002869     -0.000726      0.003553
     -0.73928     -1.33841      7.78506         0.000583     -0.002466     -0.001870
     -0.52657     -1.04451     11.90052         0.002280     -0.000540     -0.001033
     -4.46651      1.93464      9.65242         0.553059      0.560763      0.015962
      0.72540     -3.49356      7.69117         0.001040     -0.000198     -0.004100
      0.84578      5.57066      6.65886        -0.001055     -0.000839     -0.000931
      0.77324      1.10142      3.07490         0.000684      0.000439     -0.000714
      0.88040     -1.86729      9.83241        -0.001057     -0.000478     -0.000516
      0.87956      1.42671      6.69255        -0.000175      0.001734      0.001759
      1.47805     -4.92019      9.80412         0.001135      0.000265     -0.000061
      1.92772     -1.14818      7.53202        -0.001127     -0.001691     -0.000267
      1.94915     -0.51382      4.85102         0.010862      0.025908      0.000248
     -2.09022      1.05670     12.22517        -0.000694      0.002151     -0.001522
     -5.85307     -1.32821      7.24034         0.000426     -0.002111      0.000288
     -1.75005      5.95488      7.16894         0.000884      0.000266      0.000584
      3.38497      1.20157      3.38140         0.000236      0.000730     -0.001567
      3.69554      0.89682      6.61212        -0.000198      0.000504      0.000236
      4.54288      3.39131      6.99062        -0.000507      0.001651     -0.001123
     -4.60341     -1.84005      8.14809        -0.001676      0.000618     -0.001892
     -1.87268     -0.24974      8.20129        -0.002087     -0.001618      0.001116
     -1.86761     -0.30549     11.36276         0.000916     -0.003064     -0.000644
     -0.66374      5.03098      6.38562         0.000253      0.002111     -0.002775
     -0.60652      1.96169      6.47255         0.002632     -0.000867     -0.003362
     -0.56727      1.96822      3.34194        -0.000050      0.002092     -0.000893
      0.73085     -1.93574      8.22386         0.000910      0.003828      0.001736
      0.75634     -1.94234     11.43889         0.002089      0.002482      0.002746
      0.88212     -4.99706      8.30368        -0.001351     -0.001885      0.001137
      2.09081      0.23429      3.39605        -0.001679     -0.004552      0.006250
      4.92836      1.87816      6.46508        -0.000433      0.000167      0.000605
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26251834 eV

  ML energy  without entropy=     -319.26251834  ML energy(sigma->0) =     -319.26251834

      MLFF:  cpu time      0.0331: real time      0.0336
     LOOP+:  cpu time      0.0331: real time      0.0336
 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:    -13.94348   -13.69891   -13.40178     1.54138    -1.01210    -0.30087
  in kB     -27.76605   -27.27903   -26.68734     3.06940    -2.01543    -0.59913
  external pressure =      -27.24 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.24 kB
  Total+kin.   -27.766     -27.279     -26.687       3.069      -2.015      -0.599
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662         0.002790      0.001294      0.004074
      0.32492     -4.16455      4.77308         0.559732      0.573359      0.006188
      1.21645     -2.36188      4.80456         0.032357      0.044905      0.001321
      0.25863     -1.98177      5.16329        -0.008511     -0.014775     -0.004052
      1.42944     -2.43931      3.74009        -0.001049     -0.009930      0.002370
      1.95580     -2.67757      5.53679        -0.002336     -0.003578     -0.000511
     -5.02586     -1.76461      9.71724         0.000059      0.000395     -0.001311
     -4.20411     -3.37859      7.78882        -0.000940      0.001537      0.001450
     -3.33760     -0.86525      7.87201        -0.002045     -0.003718      0.000263
     -1.75644      0.13194      9.79171        -0.000390      0.000217     -0.000177
     -1.74383      1.34494      2.42577        -0.000259      0.000112      0.000967
     -1.71738      1.12234      7.34569         0.001850     -0.003117     -0.001260
     -1.04263      1.89666      4.89506         0.001399     -0.000768     -0.001146
     -0.78715      3.52100      6.96736         0.003532      0.001537     -0.001479
     -0.73928     -1.33841      7.78506        -0.000120      0.001700      0.001297
     -0.52657     -1.04451     11.90052         0.001665     -0.000814     -0.001161
     -4.46651      1.93464      9.65242        -0.574152     -0.563624     -0.010456
      0.72540     -3.49356      7.69117         0.000451     -0.000798      0.004468
      0.84578      5.57066      6.65886        -0.000220     -0.000393     -0.000950
      0.77324      1.10142      3.07490         0.000619     -0.001456      0.001199
      0.88040     -1.86729      9.83241        -0.000688     -0.000317      0.001405
      0.87956      1.42671      6.69255         0.000947     -0.000737     -0.000230
      1.47805     -4.92019      9.80412         0.001657     -0.000391      0.002151
      1.92772     -1.14818      7.53202        -0.000232      0.001785     -0.001552
      1.94915     -0.51382      4.85102        -0.011627     -0.024349      0.002185
     -2.09022      1.05670     12.22517         0.001160     -0.002558      0.000525
     -5.85307     -1.32821      7.24034         0.000477     -0.001619      0.000472
     -1.75005      5.95488      7.16894         0.002115      0.002132      0.000793
      3.38497      1.20157      3.38140        -0.002014     -0.003873      0.002988
      3.69554      0.89682      6.61212        -0.001617     -0.000682     -0.001180
      4.54288      3.39131      6.99062        -0.000309      0.001759     -0.001355
     -4.60341     -1.84005      8.14809        -0.000969      0.000928     -0.001844
     -1.87268     -0.24974      8.20129         0.001329     -0.001697     -0.002699
     -1.86761     -0.30549     11.36276         0.000564     -0.000974      0.001224
     -0.66374      5.03098      6.38562        -0.004649      0.000998      0.002021
     -0.60652      1.96169      6.47255        -0.002629      0.001935      0.002400
     -0.56727      1.96822      3.34194         0.000538      0.001367     -0.001315
      0.73085     -1.93574      8.22386        -0.000024     -0.002868     -0.001490
      0.75634     -1.94234     11.43889         0.002511      0.001547      0.001338
      0.88212     -4.99706      8.30368        -0.000477      0.004226     -0.000547
      2.09081      0.23429      3.39605        -0.000089      0.001479     -0.007513
      4.92836      1.87816      6.46508        -0.000407     -0.000174      0.001130
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26253297 eV

  ML energy  without entropy=     -319.26253297  ML energy(sigma->0) =     -319.26253297

      MLFF:  cpu time      0.0252: real time      0.0262
     LOOP+:  cpu time      0.0252: real time      0.0262
 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:    -14.44605   -14.08741   -13.41399     1.06867    -1.00111    -0.31514
  in kB     -28.76683   -28.05266   -26.71167     2.12807    -1.99353    -0.62755
  external pressure =      -27.84 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.84 kB
  Total+kin.   -28.767     -28.053     -26.712       2.128      -1.994      -0.628
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662         0.001351     -0.000817     -0.001145
      0.32492     -4.15455      4.78308        -0.018180     -0.010757     -0.033572
      1.21645     -2.36188      4.80456        -0.002264     -0.004515      0.031646
      0.25863     -1.98177      5.16329         0.001774      0.005616     -0.003005
      1.42944     -2.43931      3.74009        -0.004126     -0.015617     -0.005718
      1.95580     -2.67757      5.53679        -0.000615      0.010609      0.001029
     -5.02586     -1.76461      9.71724         0.000266     -0.000061     -0.001034
     -4.20411     -3.37859      7.78882        -0.000340      0.001002      0.000771
     -3.33760     -0.86525      7.87201        -0.000953     -0.002407      0.000642
     -1.75644      0.13194      9.79171         0.001987     -0.000346      0.000447
     -1.74383      1.34494      2.42577        -0.000020      0.000271      0.000576
     -1.71738      1.12234      7.34569         0.002760     -0.002406     -0.000782
     -1.04263      1.89666      4.89506         0.001157     -0.000316     -0.001450
     -0.78715      3.52100      6.96736         0.000618      0.001175      0.000487
     -0.73928     -1.33841      7.78506         0.001261     -0.001755      0.000020
     -0.52657     -1.04451     11.90052         0.001480     -0.000104     -0.000998
     -4.46651      1.93464      9.65242         0.018519      0.020101      0.013406
      0.72540     -3.49356      7.69117        -0.000360     -0.001183     -0.000741
      0.84578      5.57066      6.65886        -0.000107      0.000441     -0.000468
      0.77324      1.10142      3.07490         0.000757     -0.000670      0.000258
      0.88040     -1.86729      9.83241        -0.000944     -0.000871     -0.001057
      0.87956      1.42671      6.69255         0.001073      0.000262      0.000808
      1.47805     -4.92019      9.80412         0.000972      0.000534     -0.001137
      1.92772     -1.14818      7.53202        -0.001106     -0.000536      0.000114
      1.94915     -0.51382      4.85102         0.000374      0.001821     -0.003267
     -2.09022      1.05670     12.22517        -0.000371      0.001262     -0.000410
     -5.85307     -1.32821      7.24034         0.000297     -0.002215      0.000345
     -1.75005      5.95488      7.16894         0.001197      0.000426      0.001493
      3.38497      1.20157      3.38140         0.000468     -0.000367      0.000720
      3.69554      0.89682      6.61212        -0.000701      0.000085     -0.000849
      4.54288      3.39131      6.99062        -0.000411      0.001574     -0.001820
     -4.60341     -1.84005      8.14809        -0.001374      0.001579     -0.001749
     -1.87268     -0.24974      8.20129        -0.001248     -0.000120     -0.002354
     -1.86761     -0.30549     11.36276         0.001229     -0.004437     -0.000913
     -0.66374      5.03098      6.38562        -0.002916      0.000312     -0.000129
     -0.60652      1.96169      6.47255        -0.001513      0.000527      0.000670
     -0.56727      1.96822      3.34194        -0.000510      0.001872     -0.000324
      0.73085     -1.93574      8.22386         0.000903      0.004341     -0.000197
      0.75634     -1.94234     11.43889         0.002922      0.001966      0.002757
      0.88212     -4.99706      8.30368        -0.000306     -0.002858      0.004360
      2.09081      0.23429      3.39605        -0.002445     -0.003255     -0.000153
      4.92836      1.87816      6.46508        -0.000559     -0.000162      0.002725
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26521722 eV

  ML energy  without entropy=     -319.26521722  ML energy(sigma->0) =     -319.26521722

      MLFF:  cpu time      0.0211: real time      0.0215
     LOOP+:  cpu time      0.0211: real time      0.0215
 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:    -14.41246   -14.05850   -13.43429     1.10943    -1.05685    -0.32890
  in kB     -28.69995   -27.99510   -26.75209     2.20924    -2.10454    -0.65496
  external pressure =      -27.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.82 kB
  Total+kin.   -28.700     -27.995     -26.752       2.209      -2.105      -0.655
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662         0.002334     -0.001697     -0.001209
      0.32492     -4.15455      4.76308         0.004717     -0.000696      0.034329
      1.21645     -2.36188      4.80456         0.001987      0.007762     -0.032774
      0.25863     -1.98177      5.16329        -0.003577     -0.005152     -0.004652
      1.42944     -2.43931      3.74009         0.007503      0.014527      0.006711
      1.95580     -2.67757      5.53679        -0.005179     -0.010220      0.001788
     -5.02586     -1.76461      9.71724         0.000226      0.000306     -0.001074
     -4.20411     -3.37859      7.78882        -0.000604      0.001319      0.001338
     -3.33760     -0.86525      7.87201        -0.001678     -0.001700      0.000332
     -1.75644      0.13194      9.79171         0.001506      0.000744     -0.002186
     -1.74383      1.34494      2.42577        -0.000013      0.000092      0.001113
     -1.71738      1.12234      7.34569        -0.001450      0.000915      0.001687
     -1.04263      1.89666      4.89506         0.000568     -0.000265     -0.000001
     -0.78715      3.52100      6.96736         0.000164     -0.000366      0.001478
     -0.73928     -1.33841      7.78506        -0.000818      0.001068     -0.000488
     -0.52657     -1.04451     11.90052         0.002459     -0.001255     -0.001190
     -4.46651      1.93464      9.65242        -0.009347     -0.007494     -0.006646
      0.72540     -3.49356      7.69117         0.001774      0.000035      0.000968
      0.84578      5.57066      6.65886        -0.001145     -0.001675     -0.001400
      0.77324      1.10142      3.07490         0.000515     -0.000316      0.000261
      0.88040     -1.86729      9.83241        -0.000795      0.000064      0.001954
      0.87956      1.42671      6.69255        -0.000280      0.000745      0.000712
      1.47805     -4.92019      9.80412         0.001814     -0.000650      0.003208
      1.92772     -1.14818      7.53202        -0.000202      0.000718     -0.001834
      1.94915     -0.51382      4.85102        -0.001200     -0.000357      0.005739
     -2.09022      1.05670     12.22517         0.000764     -0.001607     -0.000648
     -5.85307     -1.32821      7.24034         0.000594     -0.001545      0.000393
     -1.75005      5.95488      7.16894         0.001855      0.002047     -0.000165
      3.38497      1.20157      3.38140        -0.002257     -0.002793      0.000712
      3.69554      0.89682      6.61212        -0.001116     -0.000263     -0.000107
      4.54288      3.39131      6.99062        -0.000407      0.001827     -0.000663
     -4.60341     -1.84005      8.14809        -0.001261     -0.000041     -0.001998
     -1.87268     -0.24974      8.20129         0.000602     -0.003363      0.000682
     -1.86761     -0.30549     11.36276         0.000400      0.000168      0.001574
     -0.66374      5.03098      6.38562        -0.001510      0.002762     -0.000565
     -0.60652      1.96169      6.47255         0.001557      0.000560     -0.001669
     -0.56727      1.96822      3.34194         0.000989      0.001587     -0.001874
      0.73085     -1.93574      8.22386        -0.000004     -0.003270      0.000432
      0.75634     -1.94234     11.43889         0.001668      0.002068      0.001330
      0.88212     -4.99706      8.30368        -0.001470      0.005143     -0.003567
      2.09081      0.23429      3.39605         0.000600      0.000116     -0.001092
      4.92836      1.87816      6.46508        -0.000284      0.000151     -0.000939
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26520548 eV

  ML energy  without entropy=     -319.26520548  ML energy(sigma->0) =     -319.26520548

      MLFF:  cpu time      0.0211: real time      0.0215
     LOOP+:  cpu time      0.0211: real time      0.0215
 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:    -14.52585   -14.07788   -13.28549     1.13447    -1.09808    -0.15377
  in kB     -28.92575   -28.03368   -26.45577     2.25909    -2.18665    -0.30620
  external pressure =      -27.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.81 kB
  Total+kin.   -28.926     -28.034     -26.456       2.259      -2.187      -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)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662         0.003059      0.002643      0.011525
      0.32492     -4.15455      4.77308         0.013524     -0.035124     -0.001369
      1.22645     -2.36188      4.80456        -0.506127      0.237218     -0.000160
      0.25863     -1.98177      5.16329         0.254700     -0.098770     -0.086371
      1.42944     -2.43931      3.74009         0.051992     -0.016602     -0.050366
      1.95580     -2.67757      5.53679         0.176082     -0.070918      0.139752
     -5.02586     -1.76461      9.71724         0.000300      0.000109     -0.000303
     -4.20411     -3.37859      7.78882        -0.000531      0.001034      0.001280
     -3.33760     -0.86525      7.87201        -0.001163     -0.002634      0.000501
     -1.75644      0.13194      9.79171         0.002516     -0.000941     -0.000121
     -1.74383      1.34494      2.42577        -0.000170      0.000143      0.000656
     -1.71738      1.12234      7.34569         0.002003     -0.001800     -0.000811
     -1.04263      1.89666      4.89506         0.001563     -0.000153     -0.000439
     -0.78715      3.52100      6.96736         0.001552      0.000882     -0.000359
     -0.73928     -1.33841      7.78506        -0.000187      0.000477      0.000160
     -0.52657     -1.04451     11.90052         0.001469     -0.000510     -0.000980
     -4.46651      1.93464      9.65242        -0.007706      0.008560      0.003851
      0.72540     -3.49356      7.69117         0.001520     -0.000590      0.000014
      0.84578      5.57066      6.65886        -0.001053     -0.000622     -0.000811
      0.77324      1.10142      3.07490         0.004086     -0.004822      0.004514
      0.88040     -1.86729      9.83241        -0.000639     -0.000221      0.000660
      0.87956      1.42671      6.69255         0.002587     -0.001476     -0.001589
      1.47805     -4.92019      9.80412         0.000812     -0.000730      0.001274
      1.92772     -1.14818      7.53202         0.000834      0.001359     -0.004162
      1.94915     -0.51382      4.85102         0.008155     -0.028390      0.003993
     -2.09022      1.05670     12.22517         0.000317     -0.000877      0.000376
     -5.85307     -1.32821      7.24034         0.000233     -0.002000      0.000284
     -1.75005      5.95488      7.16894         0.000001      0.004604      0.003857
      3.38497      1.20157      3.38140        -0.004786     -0.004856      0.003717
      3.69554      0.89682      6.61212        -0.003251     -0.001207     -0.001970
      4.54288      3.39131      6.99062        -0.000627      0.001177     -0.001342
     -4.60341     -1.84005      8.14809        -0.000826      0.001215     -0.002421
     -1.87268     -0.24974      8.20129        -0.000616     -0.001944     -0.001023
     -1.86761     -0.30549     11.36276         0.001219     -0.000955     -0.000583
     -0.66374      5.03098      6.38562        -0.001862      0.000487     -0.000449
     -0.60652      1.96169      6.47255        -0.002628      0.001078      0.000354
     -0.56727      1.96822      3.34194        -0.002164      0.003424     -0.001672
      0.73085     -1.93574      8.22386        -0.001856     -0.001019     -0.001139
      0.75634     -1.94234     11.43889         0.002499      0.002061      0.001772
      0.88212     -4.99706      8.30368         0.001273      0.003493     -0.000718
      2.09081      0.23429      3.39605         0.002367      0.005889     -0.020612
      4.92836      1.87816      6.46508         0.001531      0.001308      0.001228
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26284062 eV

  ML energy  without entropy=     -319.26284062  ML energy(sigma->0) =     -319.26284062

      MLFF:  cpu time      0.0213: real time      0.0217
     LOOP+:  cpu time      0.0213: real time      0.0217
 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:    -14.32512   -14.06240   -13.55824     1.04495    -0.95909    -0.49023
  in kB     -28.52602   -28.00285   -26.99891     2.08083    -1.90986    -0.97621
  external pressure =      -27.84 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.84 kB
  Total+kin.   -28.526     -28.003     -26.999       2.081      -1.910      -0.976
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662         0.000613     -0.005188     -0.013978
      0.32492     -4.15455      4.77308        -0.020814      0.031015      0.002882
      1.20645     -2.36188      4.80456         0.514760     -0.239004     -0.015744
      0.25863     -1.98177      5.16329        -0.267356      0.105727      0.084828
      1.42944     -2.43931      3.74009        -0.049911      0.015651      0.053331
      1.95580     -2.67757      5.53679        -0.178830      0.068693     -0.130414
     -5.02586     -1.76461      9.71724         0.000196      0.000167     -0.001802
     -4.20411     -3.37859      7.78882        -0.000415      0.001285      0.000826
     -3.33760     -0.86525      7.87201        -0.001489     -0.001434      0.000501
     -1.75644      0.13194      9.79171         0.000910      0.001412     -0.001624
     -1.74383      1.34494      2.42577         0.000130      0.000221      0.001032
     -1.71738      1.12234      7.34569        -0.000699      0.000315      0.001749
     -1.04263      1.89666      4.89506         0.000166     -0.000441     -0.001008
     -0.78715      3.52100      6.96736        -0.000811     -0.000064      0.002337
     -0.73928     -1.33841      7.78506         0.000597     -0.001116     -0.000574
     -0.52657     -1.04451     11.90052         0.002473     -0.000858     -0.001211
     -4.46651      1.93464      9.65242         0.010543     -0.002431      0.002335
      0.72540     -3.49356      7.69117        -0.000133     -0.000592      0.000236
      0.84578      5.57066      6.65886        -0.000202     -0.000608     -0.001073
      0.77324      1.10142      3.07490        -0.002812      0.003859     -0.004021
      0.88040     -1.86729      9.83241        -0.001097     -0.000571      0.000271
      0.87956      1.42671      6.69255        -0.001807      0.002495      0.003111
      1.47805     -4.92019      9.80412         0.001982      0.000596      0.000853
      1.92772     -1.14818      7.53202        -0.002137     -0.001136      0.002462
      1.94915     -0.51382      4.85102        -0.008599      0.029903     -0.001487
     -2.09022      1.05670     12.22517         0.000077      0.000519     -0.001485
     -5.85307     -1.32821      7.24034         0.000668     -0.001747      0.000458
     -1.75005      5.95488      7.16894         0.003081     -0.002102     -0.002612
      3.38497      1.20157      3.38140         0.003013      0.001717     -0.002365
      3.69554      0.89682      6.61212         0.001467      0.001044      0.001052
      4.54288      3.39131      6.99062        -0.000192      0.002225     -0.001141
     -4.60341     -1.84005      8.14809        -0.001809      0.000296     -0.001338
     -1.87268     -0.24974      8.20129         0.000024     -0.001577     -0.000689
     -1.86761     -0.30549     11.36276         0.000423     -0.003277      0.001277
     -0.66374      5.03098      6.38562        -0.002564      0.002573     -0.000201
     -0.60652      1.96169      6.47255         0.002722     -0.000044     -0.001391
     -0.56727      1.96822      3.34194         0.002666     -0.000012     -0.000506
      0.73085     -1.93574      8.22386         0.002774      0.002054      0.001290
      0.75634     -1.94234     11.43889         0.002091      0.001970      0.002293
      0.88212     -4.99706      8.30368        -0.003095     -0.001105      0.001424
      2.09081      0.23429      3.39605        -0.004218     -0.009100      0.019616
      4.92836      1.87816      6.46508        -0.002386     -0.001330      0.000501
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26281673 eV

  ML energy  without entropy=     -319.26281673  ML energy(sigma->0) =     -319.26281673

      MLFF:  cpu time      0.0212: real time      0.0216
     LOOP+:  cpu time      0.0212: real time      0.0216
 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:    -14.37217   -14.04990   -13.42603     1.11705    -0.99890    -0.39096
  in kB     -28.61971   -27.97798   -26.73565     2.22441    -1.98914    -0.77853
  external pressure =      -27.78 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.78 kB
  Total+kin.   -28.620     -27.978     -26.736       2.224      -1.989      -0.779
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662         0.004101      0.008939      0.032114
      0.32492     -4.15455      4.77308        -0.028327     -0.045585     -0.005377
      1.21645     -2.35188      4.80456         0.238145     -0.028513      0.008189
      0.25863     -1.98177      5.16329        -0.097603      0.050372      0.028800
      1.42944     -2.43931      3.74009        -0.013854      0.020891      0.025354
      1.95580     -2.67757      5.53679        -0.074173      0.048647     -0.060819
     -5.02586     -1.76461      9.71724        -0.000171      0.000133      0.000050
     -4.20411     -3.37859      7.78882         0.000099     -0.000462      0.001397
     -3.33760     -0.86525      7.87201        -0.001436     -0.003756     -0.000164
     -1.75644      0.13194      9.79171         0.002930     -0.002211     -0.000887
     -1.74383      1.34494      2.42577         0.000327     -0.000371      0.000943
     -1.71738      1.12234      7.34569         0.003680     -0.001454     -0.001744
     -1.04263      1.89666      4.89506         0.002504     -0.001185     -0.001392
     -0.78715      3.52100      6.96736         0.000255      0.001349      0.001424
     -0.73928     -1.33841      7.78506         0.001323     -0.000387     -0.000529
     -0.52657     -1.04451     11.90052         0.002283     -0.001263     -0.000930
     -4.46651      1.93464      9.65242        -0.011829     -0.008377      0.004175
      0.72540     -3.49356      7.69117         0.000457      0.000233      0.004418
      0.84578      5.57066      6.65886        -0.002024     -0.001025     -0.000243
      0.77324      1.10142      3.07490         0.008272     -0.007763      0.007609
      0.88040     -1.86729      9.83241        -0.000518      0.000003     -0.000032
      0.87956      1.42671      6.69255         0.005831     -0.005153     -0.004593
      1.47805     -4.92019      9.80412        -0.000336     -0.001036      0.001850
      1.92772     -1.14818      7.53202         0.000931      0.006404     -0.006322
      1.94915     -0.51382      4.85102        -0.020759     -0.053384      0.010360
     -2.09022      1.05670     12.22517        -0.000436     -0.001234      0.001816
     -5.85307     -1.32821      7.24034         0.000250     -0.002174      0.000139
     -1.75005      5.95488      7.16894         0.001541      0.008338      0.009610
      3.38497      1.20157      3.38140        -0.012675     -0.011719      0.010417
      3.69554      0.89682      6.61212        -0.007870     -0.004602     -0.005963
      4.54288      3.39131      6.99062        -0.000908      0.000622     -0.001437
     -4.60341     -1.84005      8.14809        -0.000883      0.002356     -0.001686
     -1.87268     -0.24974      8.20129        -0.001784      0.000709      0.000603
     -1.86761     -0.30549     11.36276         0.000548      0.000900     -0.001398
     -0.66374      5.03098      6.38562         0.000307     -0.001402     -0.003562
     -0.60652      1.96169      6.47255        -0.005967      0.002492      0.002069
     -0.56727      1.96822      3.34194        -0.005454      0.005739     -0.001565
      0.73085     -1.93574      8.22386        -0.001846     -0.003843      0.000372
      0.75634     -1.94234     11.43889         0.002149      0.002583      0.002184
      0.88212     -4.99706      8.30368         0.006348      0.005574     -0.003411
      2.09081      0.23429      3.39605         0.003324      0.017178     -0.052745
      4.92836      1.87816      6.46508         0.003248      0.003438      0.000903
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26524502 eV

  ML energy  without entropy=     -319.26524502  ML energy(sigma->0) =     -319.26524502

      MLFF:  cpu time      0.0217: real time      0.0221
     LOOP+:  cpu time      0.0217: real time      0.0221
 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:    -14.48275   -14.09602   -13.42380     1.06703    -1.05857    -0.25281
  in kB     -28.83991   -28.06980   -26.73120     2.12482    -2.10796    -0.50344
  external pressure =      -27.88 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.88 kB
  Total+kin.   -28.840     -28.070     -26.731       2.125      -2.108      -0.503
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662        -0.000383     -0.011342     -0.034151
      0.32492     -4.15455      4.77308         0.022713      0.042283      0.006899
      1.21645     -2.37188      4.80456        -0.237938      0.028996     -0.011879
      0.25863     -1.98177      5.16329         0.095251     -0.051301     -0.036204
      1.42944     -2.43931      3.74009         0.016586     -0.021377     -0.021980
      1.95580     -2.67757      5.53679         0.068029     -0.046508      0.063480
     -5.02586     -1.76461      9.71724         0.000670      0.000162     -0.002147
     -4.20411     -3.37859      7.78882        -0.001032      0.002765      0.000709
     -3.33760     -0.86525      7.87201        -0.001212     -0.000301      0.001175
     -1.75644      0.13194      9.79171         0.000526      0.002622     -0.000857
     -1.74383      1.34494      2.42577        -0.000357      0.000730      0.000751
     -1.71738      1.12234      7.34569        -0.002364     -0.000050      0.002662
     -1.04263      1.89666      4.89506        -0.000756      0.000592     -0.000060
     -0.78715      3.52100      6.96736         0.000531     -0.000538      0.000522
     -0.73928     -1.33841      7.78506        -0.000923     -0.000252      0.000102
     -0.52657     -1.04451     11.90052         0.001659     -0.000102     -0.001263
     -4.46651      1.93464      9.65242         0.014615      0.014664      0.002002
      0.72540     -3.49356      7.69117         0.000929     -0.001455     -0.004143
      0.84578      5.57066      6.65886         0.000763     -0.000178     -0.001644
      0.77324      1.10142      3.07490        -0.006878      0.006725     -0.007026
      0.88040     -1.86729      9.83241        -0.001221     -0.000790      0.000955
      0.87956      1.42671      6.69255        -0.004977      0.006103      0.006049
      1.47805     -4.92019      9.80412         0.003105      0.000890      0.000265
      1.92772     -1.14818      7.53202        -0.002192     -0.006112      0.004558
      1.94915     -0.51382      4.85102         0.019400      0.054638     -0.007851
     -2.09022      1.05670     12.22517         0.000817      0.000845     -0.002895
     -5.85307     -1.32821      7.24034         0.000651     -0.001568      0.000607
     -1.75005      5.95488      7.16894         0.001541     -0.005765     -0.008218
      3.38497      1.20157      3.38140         0.010758      0.008444     -0.008953
      3.69554      0.89682      6.61212         0.005980      0.004372      0.004940
      4.54288      3.39131      6.99062         0.000082      0.002769     -0.001048
     -4.60341     -1.84005      8.14809        -0.001760     -0.000854     -0.002072
     -1.87268     -0.24974      8.20129         0.001183     -0.004266     -0.002307
     -1.86761     -0.30549     11.36276         0.001115     -0.005197      0.002113
     -0.66374      5.03098      6.38562        -0.004713      0.004416      0.002853
     -0.60652      1.96169      6.47255         0.006017     -0.001396     -0.003093
     -0.56727      1.96822      3.34194         0.005874     -0.002251     -0.000634
      0.73085     -1.93574      8.22386         0.002742      0.004865     -0.000195
      0.75634     -1.94234     11.43889         0.002444      0.001444      0.001885
      0.88212     -4.99706      8.30368        -0.008065     -0.003157      0.004153
      2.09081      0.23429      3.39605        -0.005156     -0.020147      0.051096
      4.92836      1.87816      6.46508        -0.004055     -0.003419      0.000842
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26522951 eV

  ML energy  without entropy=     -319.26522951  ML energy(sigma->0) =     -319.26522951

      MLFF:  cpu time      0.0213: real time      0.0217
     LOOP+:  cpu time      0.0213: real time      0.0217
 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:    -14.25742   -14.04703   -13.57866     1.01567    -1.05761    -0.18909
  in kB     -28.39121   -27.97225   -27.03957     2.02254    -2.10605    -0.37653
  external pressure =      -27.80 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.80 kB
  Total+kin.   -28.391     -27.972     -27.040       2.023      -2.106      -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)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662         0.002214      0.000408     -0.002782
      0.32492     -4.15455      4.77308        -0.003203     -0.004260      0.032793
      1.21645     -2.36188      4.81456         0.001871      0.013154     -0.625644
      0.25863     -1.98177      5.16329        -0.084577      0.032962      0.071529
      1.42944     -2.43931      3.74009        -0.051116      0.020148      0.310065
      1.95580     -2.67757      5.53679         0.133902     -0.060953      0.179880
     -5.02586     -1.76461      9.71724         0.000216      0.000022     -0.001501
     -4.20411     -3.37859      7.78882        -0.000563      0.001811      0.000588
     -3.33760     -0.86525      7.87201        -0.000686     -0.002141      0.000532
     -1.75644      0.13194      9.79171         0.002127      0.000088     -0.001409
     -1.74383      1.34494      2.42577        -0.001132      0.000307      0.000578
     -1.71738      1.12234      7.34569         0.001184     -0.000619      0.001397
     -1.04263      1.89666      4.89506         0.000921     -0.000489     -0.000402
     -0.78715      3.52100      6.96736        -0.000114     -0.000419      0.000941
     -0.73928     -1.33841      7.78506         0.001509     -0.001150      0.000694
     -0.52657     -1.04451     11.90052         0.002335     -0.000583     -0.001545
     -4.46651      1.93464      9.65242         0.001485      0.003560     -0.005803
      0.72540     -3.49356      7.69117         0.000442     -0.000200      0.003223
      0.84578      5.57066      6.65886         0.000354     -0.000194     -0.000533
      0.77324      1.10142      3.07490         0.000287     -0.000970      0.001481
      0.88040     -1.86729      9.83241        -0.000810     -0.000160     -0.001644
      0.87956      1.42671      6.69255         0.001435      0.000825      0.001733
      1.47805     -4.92019      9.80412         0.001142      0.000454      0.000437
      1.92772     -1.14818      7.53202         0.001272      0.002738      0.003002
      1.94915     -0.51382      4.85102        -0.000981     -0.001331      0.027078
     -2.09022      1.05670     12.22517         0.000938      0.000560     -0.000109
     -5.85307     -1.32821      7.24034         0.000169     -0.002037     -0.000361
     -1.75005      5.95488      7.16894         0.000398     -0.002108      0.002768
      3.38497      1.20157      3.38140         0.000486     -0.001253      0.002348
      3.69554      0.89682      6.61212        -0.000398      0.000663      0.000878
      4.54288      3.39131      6.99062        -0.000677      0.001366     -0.002036
     -4.60341     -1.84005      8.14809        -0.001769      0.000622     -0.000859
     -1.87268     -0.24974      8.20129        -0.002469      0.000688     -0.001024
     -1.86761     -0.30549     11.36276        -0.000420     -0.003090      0.000350
     -0.66374      5.03098      6.38562        -0.001900      0.002277     -0.001643
     -0.60652      1.96169      6.47255        -0.001717      0.001825     -0.001160
     -0.56727      1.96822      3.34194         0.001912      0.000592     -0.001337
      0.73085     -1.93574      8.22386        -0.001160      0.001078      0.002302
      0.75634     -1.94234     11.43889         0.002320      0.002030      0.004400
      0.88212     -4.99706      8.30368        -0.003128     -0.002320      0.000634
      2.09081      0.23429      3.39605        -0.003323     -0.004526     -0.001311
      4.92836      1.87816      6.46508         0.001224      0.000624      0.001470
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26223614 eV

  ML energy  without entropy=     -319.26223614  ML energy(sigma->0) =     -319.26223614

      MLFF:  cpu time      0.0211: real time      0.0215
     LOOP+:  cpu time      0.0211: real time      0.0215
 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:    -14.59056   -14.09431   -13.26289     1.16488    -0.99973    -0.45433
  in kB     -29.05460   -28.06641   -26.41078     2.31966    -1.99080    -0.90472
  external pressure =      -27.84 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.84 kB
  Total+kin.   -29.055     -28.066     -26.411       2.320      -1.991      -0.905
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662         0.001558     -0.002797      0.000270
      0.32492     -4.15455      4.77308        -0.003245     -0.000498     -0.031635
      1.21645     -2.36188      4.79456        -0.013711     -0.006918      0.640900
      0.25863     -1.98177      5.16329         0.082698     -0.032258     -0.080936
      1.42944     -2.43931      3.74009         0.059047     -0.022700     -0.326177
      1.95580     -2.67757      5.53679        -0.133256      0.058730     -0.174523
     -5.02586     -1.76461      9.71724         0.000279      0.000252     -0.000596
     -4.20411     -3.37859      7.78882        -0.000381      0.000506      0.001520
     -3.33760     -0.86525      7.87201        -0.001952     -0.001931      0.000476
     -1.75644      0.13194      9.79171         0.001302      0.000366     -0.000342
     -1.74383      1.34494      2.42577         0.001089      0.000061      0.001115
     -1.71738      1.12234      7.34569         0.000127     -0.000877     -0.000460
     -1.04263      1.89666      4.89506         0.000806     -0.000093     -0.001051
     -0.78715      3.52100      6.96736         0.000855      0.001275      0.001044
     -0.73928     -1.33841      7.78506        -0.001070      0.000482     -0.001124
     -0.52657     -1.04451     11.90052         0.001612     -0.000789     -0.000659
     -4.46651      1.93464      9.65242         0.001217      0.002778      0.012013
      0.72540     -3.49356      7.69117         0.000981     -0.000946     -0.002945
      0.84578      5.57066      6.65886        -0.001620     -0.001036     -0.001352
      0.77324      1.10142      3.07490         0.000969      0.000028     -0.001021
      0.88040     -1.86729      9.83241        -0.000922     -0.000632      0.002492
      0.87956      1.42671      6.69255        -0.000654      0.000218     -0.000182
      1.47805     -4.92019      9.80412         0.001649     -0.000574      0.001673
      1.92772     -1.14818      7.53202        -0.002533     -0.002524     -0.004655
      1.94915     -0.51382      4.85102         0.000254      0.002792     -0.024879
     -2.09022      1.05670     12.22517        -0.000557     -0.000896     -0.000984
     -5.85307     -1.32821      7.24034         0.000724     -0.001713      0.001094
     -1.75005      5.95488      7.16894         0.002684      0.004558     -0.001451
      3.38497      1.20157      3.38140        -0.002235     -0.001854     -0.001025
      3.69554      0.89682      6.61212        -0.001384     -0.000820     -0.001780
      4.54288      3.39131      6.99062        -0.000141      0.002044     -0.000457
     -4.60341     -1.84005      8.14809        -0.000865      0.000893     -0.002909
     -1.87268     -0.24974      8.20129         0.001815     -0.004141     -0.000658
     -1.86761     -0.30549     11.36276         0.002058     -0.001135      0.000351
     -0.66374      5.03098      6.38562        -0.002575      0.000775      0.001055
     -0.60652      1.96169      6.47255         0.001774     -0.000733      0.000152
     -0.56727      1.96822      3.34194        -0.001409      0.002831     -0.000850
      0.73085     -1.93574      8.22386         0.001990     -0.000070     -0.001952
      0.75634     -1.94234     11.43889         0.002269      0.002002     -0.000263
      0.88212     -4.99706      8.30368         0.001316      0.004637      0.000096
      2.09081      0.23429      3.39605         0.001519      0.001364      0.000351
      4.92836      1.87816      6.46508        -0.002082     -0.000653      0.000265
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26219303 eV

  ML energy  without entropy=     -319.26219303  ML energy(sigma->0) =     -319.26219303

      MLFF:  cpu time      0.0213: real time      0.0217
     LOOP+:  cpu time      0.0213: real time      0.0217
 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:    -14.15806   -14.04422   -13.39729     1.00060    -0.99983    -0.41260
  in kB     -28.19335   -27.96666   -26.67840     1.99252    -1.99098    -0.82162
  external pressure =      -27.61 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.61 kB
  Total+kin.   -28.193     -27.967     -26.678       1.993      -1.991      -0.822
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662         0.001922     -0.001271     -0.003788
      0.32492     -4.15455      4.77308        -0.010501      0.005585      0.003401
      1.21645     -2.36188      4.80456         0.266016     -0.098478     -0.087098
      0.26863     -1.98177      5.16329        -0.273895      0.094555      0.084424
      1.42944     -2.43931      3.74009         0.001637     -0.000867      0.002685
      1.95580     -2.67757      5.53679         0.006133     -0.003749     -0.005810
     -5.02586     -1.76461      9.71724         0.000244     -0.000019     -0.000910
     -4.20411     -3.37859      7.78882        -0.000654      0.001146      0.001248
     -3.33760     -0.86525      7.87201        -0.001604     -0.002081      0.000403
     -1.75644      0.13194      9.79171         0.001316      0.001031     -0.000740
     -1.74383      1.34494      2.42577         0.000159     -0.000000      0.000926
     -1.71738      1.12234      7.34569         0.000536      0.000227      0.000984
     -1.04263      1.89666      4.89506         0.000607     -0.000142     -0.000628
     -0.78715      3.52100      6.96736        -0.000020      0.000245      0.001217
     -0.73928     -1.33841      7.78506         0.001485     -0.000713      0.000272
     -0.52657     -1.04451     11.90052         0.001983     -0.000761     -0.001085
     -4.46651      1.93464      9.65242         0.004727      0.001409      0.002236
      0.72540     -3.49356      7.69117         0.000756      0.000320      0.000048
      0.84578      5.57066      6.65886        -0.000890     -0.000786     -0.000786
      0.77324      1.10142      3.07490         0.000299     -0.000300     -0.000756
      0.88040     -1.86729      9.83241        -0.000851     -0.000325      0.000244
      0.87956      1.42671      6.69255         0.000079      0.000540      0.001356
      1.47805     -4.92019      9.80412         0.001433     -0.000014      0.000936
      1.92772     -1.14818      7.53202        -0.001550      0.000014     -0.000963
      1.94915     -0.51382      4.85102         0.000676      0.002637     -0.001120
     -2.09022      1.05670     12.22517         0.000087      0.000042     -0.000655
     -5.85307     -1.32821      7.24034         0.000468     -0.001896      0.000386
     -1.75005      5.95488      7.16894         0.001367      0.000392      0.000466
      3.38497      1.20157      3.38140        -0.000489     -0.001425     -0.000037
      3.69554      0.89682      6.61212        -0.000522      0.000050      0.000352
      4.54288      3.39131      6.99062        -0.000428      0.001740     -0.001305
     -4.60341     -1.84005      8.14809        -0.001389      0.000774     -0.001908
     -1.87268     -0.24974      8.20129         0.000050     -0.002134     -0.001248
     -1.86761     -0.30549     11.36276         0.000890     -0.002090      0.000235
     -0.66374      5.03098      6.38562        -0.001956      0.001642     -0.000980
     -0.60652      1.96169      6.47255         0.000076      0.000349     -0.000594
     -0.56727      1.96822      3.34194         0.000287      0.001590     -0.001033
      0.73085     -1.93574      8.22386         0.000196      0.000594      0.001779
      0.75634     -1.94234     11.43889         0.002418      0.002142      0.002049
      0.88212     -4.99706      8.30368        -0.000987      0.000682      0.001096
      2.09081      0.23429      3.39605         0.000695     -0.000445      0.003701
      4.92836      1.87816      6.46508        -0.000807     -0.000208      0.000998
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26401609 eV

  ML energy  without entropy=     -319.26401609  ML energy(sigma->0) =     -319.26401609

      MLFF:  cpu time      0.0212: real time      0.0215
     LOOP+:  cpu time      0.0212: real time      0.0215
 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:    -14.69052   -14.09618   -13.44886     1.17800    -1.05555    -0.23482
  in kB     -29.25365   -28.07014   -26.78110     2.34578    -2.10194    -0.46761
  external pressure =      -28.03 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.03 kB
  Total+kin.   -29.254     -28.070     -26.781       2.346      -2.102      -0.468
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662         0.001733     -0.001215      0.001481
      0.32492     -4.15455      4.77308         0.003800     -0.010067     -0.001950
      1.21645     -2.36188      4.80456        -0.256019      0.094476      0.080258
      0.24863     -1.98177      5.16329         0.261213     -0.087816     -0.086395
      1.42944     -2.43931      3.74009         0.001667     -0.000166     -0.001644
      1.95580     -2.67757      5.53679        -0.011670      0.004129      0.008611
     -5.02586     -1.76461      9.71724         0.000248      0.000285     -0.001193
     -4.20411     -3.37859      7.78882        -0.000293      0.001172      0.000858
     -3.33760     -0.86525      7.87201        -0.001050     -0.001979      0.000610
     -1.75644      0.13194      9.79171         0.002102     -0.000566     -0.001006
     -1.74383      1.34494      2.42577        -0.000195      0.000366      0.000761
     -1.71738      1.12234      7.34569         0.000763     -0.001697     -0.000032
     -1.04263      1.89666      4.89506         0.001114     -0.000433     -0.000824
     -0.78715      3.52100      6.96736         0.000770      0.000573      0.000786
     -0.73928     -1.33841      7.78506        -0.001049      0.000034     -0.000751
     -0.52657     -1.04451     11.90052         0.001963     -0.000609     -0.001108
     -4.46651      1.93464      9.65242        -0.001926      0.004926      0.003947
      0.72540     -3.49356      7.69117         0.000642     -0.001472      0.000149
      0.84578      5.57066      6.65886        -0.000373     -0.000448     -0.001089
      0.77324      1.10142      3.07490         0.000993     -0.000714      0.001278
      0.88040     -1.86729      9.83241        -0.000885     -0.000468      0.000692
      0.87956      1.42671      6.69255         0.000731      0.000461      0.000162
      1.47805     -4.92019      9.80412         0.001355     -0.000118      0.001184
      1.92772     -1.14818      7.53202         0.000243      0.000197     -0.000811
      1.94915     -0.51382      4.85102        -0.001372     -0.001125      0.003547
     -2.09022      1.05670     12.22517         0.000300     -0.000406     -0.000454
     -5.85307     -1.32821      7.24034         0.000425     -0.001854      0.000356
     -1.75005      5.95488      7.16894         0.001679      0.002095      0.000904
      3.38497      1.20157      3.38140        -0.001322     -0.001758      0.001437
      3.69554      0.89682      6.61212        -0.001305     -0.000236     -0.001317
      4.54288      3.39131      6.99062        -0.000381      0.001667     -0.001179
     -4.60341     -1.84005      8.14809        -0.001248      0.000740     -0.001851
     -1.87268     -0.24974      8.20129        -0.000658     -0.001374     -0.000464
     -1.86761     -0.30549     11.36276         0.000753     -0.002166      0.000464
     -0.66374      5.03098      6.38562        -0.002463      0.001405      0.000281
     -0.60652      1.96169      6.47255         0.000002      0.000681     -0.000461
     -0.56727      1.96822      3.34194         0.000195      0.001825     -0.001137
      0.73085     -1.93574      8.22386         0.000707      0.000446     -0.001474
      0.75634     -1.94234     11.43889         0.002174      0.001891      0.002021
      0.88212     -4.99706      8.30368        -0.000809      0.001699     -0.000371
      2.09081      0.23429      3.39605        -0.002525     -0.002578     -0.005019
      4.92836      1.87816      6.46508        -0.000027      0.000197      0.000744
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26407035 eV

  ML energy  without entropy=     -319.26407035  ML energy(sigma->0) =     -319.26407035

      MLFF:  cpu time      0.0213: real time      0.0216
     LOOP+:  cpu time      0.0213: real time      0.0216
 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:    -14.49836   -14.10077   -13.44342     1.16428    -1.05289    -0.28849
  in kB     -28.87099   -28.07928   -26.77028     2.31847    -2.09665    -0.57449
  external pressure =      -27.91 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.91 kB
  Total+kin.   -28.871     -28.079     -26.770       2.318      -2.097      -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)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662         0.003386     -0.000627     -0.004443
      0.32492     -4.15455      4.77308        -0.011694      0.012829      0.006033
      1.21645     -2.36188      4.80456        -0.102253      0.052637      0.031954
      0.25863     -1.97177      5.16329         0.089945     -0.080633     -0.040697
      1.42944     -2.43931      3.74009         0.002839     -0.002248      0.000783
      1.95580     -2.67757      5.53679        -0.004655     -0.000151      0.003937
     -5.02586     -1.76461      9.71724         0.000164     -0.000595     -0.001123
     -4.20411     -3.37859      7.78882        -0.000670      0.001121      0.001230
     -3.33760     -0.86525      7.87201        -0.000894     -0.002606      0.000083
     -1.75644      0.13194      9.79171         0.002015     -0.000253     -0.000928
     -1.74383      1.34494      2.42577        -0.000053      0.000291      0.000977
     -1.71738      1.12234      7.34569         0.001468     -0.001503     -0.000208
     -1.04263      1.89666      4.89506         0.001323     -0.000778     -0.000925
     -0.78715      3.52100      6.96736         0.001028      0.000276      0.000729
     -0.73928     -1.33841      7.78506         0.000069      0.000444     -0.000073
     -0.52657     -1.04451     11.90052         0.001963     -0.000920     -0.001078
     -4.46651      1.93464      9.65242         0.004911      0.005141      0.002562
      0.72540     -3.49356      7.69117         0.000998     -0.001404      0.001181
      0.84578      5.57066      6.65886        -0.000447     -0.000760     -0.000835
      0.77324      1.10142      3.07490        -0.000757      0.000394     -0.000810
      0.88040     -1.86729      9.83241        -0.000753     -0.000449      0.000802
      0.87956      1.42671      6.69255         0.000036      0.000690      0.001373
      1.47805     -4.92019      9.80412         0.001202     -0.000133      0.001426
      1.92772     -1.14818      7.53202        -0.000721      0.000105     -0.000056
      1.94915     -0.51382      4.85102         0.012520      0.014427     -0.003630
     -2.09022      1.05670     12.22517         0.000505     -0.000669     -0.000082
     -5.85307     -1.32821      7.24034         0.000370     -0.002199      0.000177
     -1.75005      5.95488      7.16894         0.001125      0.000607     -0.001237
      3.38497      1.20157      3.38140         0.000145     -0.000438      0.000448
      3.69554      0.89682      6.61212         0.000167      0.000534      0.000724
      4.54288      3.39131      6.99062        -0.000179      0.001800     -0.001292
     -4.60341     -1.84005      8.14809        -0.001134      0.001665     -0.001635
     -1.87268     -0.24974      8.20129        -0.001090     -0.001221     -0.000358
     -1.86761     -0.30549     11.36276         0.000503     -0.001205     -0.000125
     -0.66374      5.03098      6.38562        -0.002812      0.002295      0.000337
     -0.60652      1.96169      6.47255        -0.000828      0.000409     -0.000103
     -0.56727      1.96822      3.34194         0.000221      0.001822     -0.001101
      0.73085     -1.93574      8.22386         0.000709     -0.000166     -0.000744
      0.75634     -1.94234     11.43889         0.002353      0.002181      0.002066
      0.88212     -4.99706      8.30368        -0.001147      0.002149     -0.001951
      2.09081      0.23429      3.39605         0.001143     -0.002630      0.005839
      4.92836      1.87816      6.46508        -0.001021     -0.000227      0.000778
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26498029 eV

  ML energy  without entropy=     -319.26498029  ML energy(sigma->0) =     -319.26498029

      MLFF:  cpu time      0.0201: real time      0.0227
     LOOP+:  cpu time      0.0201: real time      0.0227
 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:    -14.35427   -14.04092   -13.40419     1.02056    -1.00466    -0.35552
  in kB     -28.58406   -27.96008   -26.69215     2.03227    -2.00061    -0.70795
  external pressure =      -27.75 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.75 kB
  Total+kin.   -28.584     -27.960     -26.692       2.032      -2.001      -0.708
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662         0.000308     -0.001895      0.002080
      0.32492     -4.15455      4.77308         0.005252     -0.017877     -0.004740
      1.21645     -2.36188      4.80456         0.102140     -0.049029     -0.033262
      0.25863     -1.99177      5.16329        -0.092327      0.080176      0.033379
      1.42944     -2.43931      3.74009         0.000427      0.001125      0.000191
      1.95580     -2.67757      5.53679        -0.001206      0.000645     -0.001137
     -5.02586     -1.76461      9.71724         0.000332      0.000881     -0.000984
     -4.20411     -3.37859      7.78882        -0.000274      0.001194      0.000874
     -3.33760     -0.86525      7.87201        -0.001762     -0.001463      0.000922
     -1.75644      0.13194      9.79171         0.001397      0.000744     -0.000814
     -1.74383      1.34494      2.42577         0.000023      0.000068      0.000717
     -1.71738      1.12234      7.34569        -0.000170      0.000028      0.001158
     -1.04263      1.89666      4.89506         0.000404      0.000195     -0.000529
     -0.78715      3.52100      6.96736        -0.000236      0.000532      0.001227
     -0.73928     -1.33841      7.78506         0.000350     -0.001097     -0.000367
     -0.52657     -1.04451     11.90052         0.001981     -0.000447     -0.001114
     -4.46651      1.93464      9.65242        -0.002399      0.000907      0.003594
      0.72540     -3.49356      7.69117         0.000404      0.000225     -0.001011
      0.84578      5.57066      6.65886        -0.000813     -0.000475     -0.001044
      0.77324      1.10142      3.07490         0.002053     -0.001386      0.001317
      0.88040     -1.86729      9.83241        -0.000985     -0.000343      0.000126
      0.87956      1.42671      6.69255         0.000776      0.000319      0.000150
      1.47805     -4.92019      9.80412         0.001586     -0.000003      0.000689
      1.92772     -1.14818      7.53202        -0.000562      0.000121     -0.001673
      1.94915     -0.51382      4.85102        -0.013096     -0.012414      0.006121
     -2.09022      1.05670     12.22517        -0.000133      0.000319     -0.001041
     -5.85307     -1.32821      7.24034         0.000531     -0.001546      0.000569
     -1.75005      5.95488      7.16894         0.001918      0.001878      0.002579
      3.38497      1.20157      3.38140        -0.001951     -0.002729      0.000938
      3.69554      0.89682      6.61212        -0.002003     -0.000725     -0.001686
      4.54288      3.39131      6.99062        -0.000645      0.001605     -0.001189
     -4.60341     -1.84005      8.14809        -0.001500     -0.000168     -0.002126
     -1.87268     -0.24974      8.20129         0.000481     -0.002311     -0.001348
     -1.86761     -0.30549     11.36276         0.001158     -0.003084      0.000838
     -0.66374      5.03098      6.38562        -0.001600      0.000747     -0.001028
     -0.60652      1.96169      6.47255         0.000898      0.000665     -0.000954
     -0.56727      1.96822      3.34194         0.000243      0.001631     -0.001073
      0.73085     -1.93574      8.22386         0.000189      0.001227      0.001013
      0.75634     -1.94234     11.43889         0.002237      0.001849      0.002008
      0.88212     -4.99706      8.30368        -0.000634      0.000209      0.002732
      2.09081      0.23429      3.39605        -0.002975     -0.000519     -0.007060
      4.92836      1.87816      6.46508         0.000186      0.000220      0.000957
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26497767 eV

  ML energy  without entropy=     -319.26497767  ML energy(sigma->0) =     -319.26497767

      MLFF:  cpu time      0.0214: real time      0.0217
     LOOP+:  cpu time      0.0214: real time      0.0217
 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:    -14.50288   -14.07534   -13.45485     1.12201    -1.05495    -0.25801
  in kB     -28.87999   -28.02863   -26.79303     2.23430    -2.10076    -0.51378
  external pressure =      -27.90 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.90 kB
  Total+kin.   -28.880     -28.029     -26.793       2.234      -2.101      -0.514
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662         0.002592     -0.000053     -0.000794
      0.32492     -4.15455      4.77308        -0.002224     -0.002065      0.001516
      1.21645     -2.36188      4.80456        -0.085833      0.033495      0.076507
      0.25863     -1.98177      5.17329         0.084294     -0.036640     -0.076632
      1.42944     -2.43931      3.74009        -0.015273      0.008870      0.001730
      1.95580     -2.67757      5.53679         0.011987     -0.006822     -0.006874
     -5.02586     -1.76461      9.71724         0.000129     -0.000055     -0.000931
     -4.20411     -3.37859      7.78882        -0.000266      0.000997      0.001043
     -3.33760     -0.86525      7.87201        -0.000740     -0.002024      0.000448
     -1.75644      0.13194      9.79171         0.001460      0.000294     -0.000834
     -1.74383      1.34494      2.42577         0.000057      0.000183      0.000784
     -1.71738      1.12234      7.34569         0.000956     -0.001254      0.000360
     -1.04263      1.89666      4.89506         0.000886      0.000066     -0.000725
     -0.78715      3.52100      6.96736         0.000289      0.000707      0.000905
     -0.73928     -1.33841      7.78506         0.000954     -0.001087     -0.002076
     -0.52657     -1.04451     11.90052         0.002000     -0.000663     -0.000934
     -4.46651      1.93464      9.65242         0.000771      0.003355      0.003993
      0.72540     -3.49356      7.69117         0.000580      0.000582     -0.001445
      0.84578      5.57066      6.65886        -0.000472     -0.000757     -0.000914
      0.77324      1.10142      3.07490         0.000801      0.000032      0.000076
      0.88040     -1.86729      9.83241        -0.000713     -0.000075      0.000681
      0.87956      1.42671      6.69255         0.000354      0.000709      0.000603
      1.47805     -4.92019      9.80412         0.001553     -0.000067      0.001004
      1.92772     -1.14818      7.53202        -0.002125     -0.000610     -0.000824
      1.94915     -0.51382      4.85102         0.001558      0.002001      0.000900
     -2.09022      1.05670     12.22517        -0.000025     -0.000466     -0.000232
     -5.85307     -1.32821      7.24034         0.000306     -0.001834      0.000138
     -1.75005      5.95488      7.16894         0.001628      0.000754      0.001170
      3.38497      1.20157      3.38140        -0.000808     -0.001347      0.000494
      3.69554      0.89682      6.61212        -0.000884     -0.000022     -0.000720
      4.54288      3.39131      6.99062        -0.000255      0.001819     -0.001192
     -4.60341     -1.84005      8.14809        -0.001108      0.000816     -0.001644
     -1.87268     -0.24974      8.20129        -0.000798     -0.001321     -0.000064
     -1.86761     -0.30549     11.36276         0.000426     -0.001794      0.000332
     -0.66374      5.03098      6.38562        -0.002223      0.001677     -0.000349
     -0.60652      1.96169      6.47255        -0.000094      0.000440     -0.000657
     -0.56727      1.96822      3.34194         0.000154      0.001467     -0.001070
      0.73085     -1.93574      8.22386         0.001205     -0.000630      0.002637
      0.75634     -1.94234     11.43889         0.002246      0.001999      0.001687
      0.88212     -4.99706      8.30368        -0.000680      0.001254      0.001149
      2.09081      0.23429      3.39605        -0.001959     -0.001555     -0.000276
      4.92836      1.87816      6.46508        -0.000706     -0.000375      0.001027
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26498012 eV

  ML energy  without entropy=     -319.26498012  ML energy(sigma->0) =     -319.26498012

      MLFF:  cpu time      0.0199: real time      0.0226
     LOOP+:  cpu time      0.0199: real time      0.0226
 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:    -14.35020   -14.06624   -13.39432     1.06059    -1.00291    -0.38453
  in kB     -28.57596   -28.01051   -26.67249     2.11198    -1.99712    -0.76573
  external pressure =      -27.75 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.75 kB
  Total+kin.   -28.576     -28.011     -26.672       2.112      -1.997      -0.766
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662         0.001030     -0.002513     -0.001628
      0.32492     -4.15455      4.77308        -0.004404     -0.002500     -0.000130
      1.21645     -2.36188      4.80456         0.085249     -0.031504     -0.075963
      0.25863     -1.98177      5.15329        -0.086428      0.037431      0.067477
      1.42944     -2.43931      3.74009         0.018911     -0.010073     -0.000968
      1.95580     -2.67757      5.53679        -0.017847      0.007376      0.009628
     -5.02586     -1.76461      9.71724         0.000364      0.000321     -0.001181
     -4.20411     -3.37859      7.78882        -0.000679      0.001324      0.001061
     -3.33760     -0.86525      7.87201        -0.001907     -0.002042      0.000561
     -1.75644      0.13194      9.79171         0.001956      0.000182     -0.000910
     -1.74383      1.34494      2.42577        -0.000085      0.000170      0.000916
     -1.71738      1.12234      7.34569         0.000346     -0.000219      0.000594
     -1.04263      1.89666      4.89506         0.000837     -0.000638     -0.000732
     -0.78715      3.52100      6.96736         0.000488      0.000096      0.001061
     -0.73928     -1.33841      7.78506        -0.000524      0.000422      0.001646
     -0.52657     -1.04451     11.90052         0.001948     -0.000709     -0.001261
     -4.46651      1.93464      9.65242         0.001953      0.002885      0.002212
      0.72540     -3.49356      7.69117         0.000828     -0.001767      0.001651
      0.84578      5.57066      6.65886        -0.000780     -0.000481     -0.000967
      0.77324      1.10142      3.07490         0.000477     -0.001014      0.000431
      0.88040     -1.86729      9.83241        -0.001014     -0.000707      0.000275
      0.87956      1.42671      6.69255         0.000447      0.000300      0.000927
      1.47805     -4.92019      9.80412         0.001247     -0.000066      0.001123
      1.92772     -1.14818      7.53202         0.000854      0.000824     -0.000875
      1.94915     -0.51382      4.85102        -0.002242     -0.000280      0.001575
     -2.09022      1.05670     12.22517         0.000408      0.000115     -0.000875
     -5.85307     -1.32821      7.24034         0.000585     -0.001915      0.000602
     -1.75005      5.95488      7.16894         0.001405      0.001734      0.000159
      3.38497      1.20157      3.38140        -0.000995     -0.001809      0.000891
      3.69554      0.89682      6.61212        -0.000937     -0.000157     -0.000226
      4.54288      3.39131      6.99062        -0.000566      0.001589     -0.001295
     -4.60341     -1.84005      8.14809        -0.001520      0.000699     -0.002112
     -1.87268     -0.24974      8.20129         0.000159     -0.002168     -0.001618
     -1.86761     -0.30549     11.36276         0.001211     -0.002461      0.000371
     -0.66374      5.03098      6.38562        -0.002206      0.001372     -0.000319
     -0.60652      1.96169      6.47255         0.000167      0.000629     -0.000381
     -0.56727      1.96822      3.34194         0.000327      0.001986     -0.001119
      0.73085     -1.93574      8.22386        -0.000302      0.001651     -0.002361
      0.75634     -1.94234     11.43889         0.002344      0.002031      0.002396
      0.88212     -4.99706      8.30368        -0.001113      0.001103     -0.000388
      2.09081      0.23429      3.39605         0.000146     -0.001578     -0.000957
      4.92836      1.87816      6.46508        -0.000135      0.000360      0.000710
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26506132 eV

  ML energy  without entropy=     -319.26506132  ML energy(sigma->0) =     -319.26506132

      MLFF:  cpu time      0.0207: real time      0.0227
     LOOP+:  cpu time      0.0207: real time      0.0227
 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:    -14.44017   -14.05564   -13.47845     1.09811    -1.02980    -0.27787
  in kB     -28.75512   -27.98939   -26.84002     2.18670    -2.05066    -0.55333
  external pressure =      -27.86 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.86 kB
  Total+kin.   -28.755     -27.989     -26.840       2.187      -2.051      -0.553
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662         0.002323     -0.001193     -0.002382
      0.32492     -4.15455      4.77308         0.000854      0.000376     -0.005094
      1.21645     -2.36188      4.80456         0.051213     -0.014250     -0.056421
      0.25863     -1.98177      5.16329        -0.000930      0.001551     -0.020774
      1.43944     -2.43931      3.74009        -0.050905     -0.000208      0.059084
      1.95580     -2.67757      5.53679        -0.009569      0.000868      0.018125
     -5.02586     -1.76461      9.71724        -0.000052      0.000064     -0.000831
     -4.20411     -3.37859      7.78882        -0.000520      0.001112      0.001196
     -3.33760     -0.86525      7.87201        -0.001469     -0.002453      0.000560
     -1.75644      0.13194      9.79171         0.001672     -0.000075     -0.000790
     -1.74383      1.34494      2.42577         0.000021      0.000145      0.000853
     -1.71738      1.12234      7.34569         0.000891     -0.000135      0.000552
     -1.04263      1.89666      4.89506         0.000879      0.000060     -0.000828
     -0.78715      3.52100      6.96736         0.000204      0.001775      0.002101
     -0.73928     -1.33841      7.78506         0.000259     -0.000581     -0.000449
     -0.52657     -1.04451     11.90052         0.001847     -0.000796     -0.001024
     -4.46651      1.93464      9.65242         0.001416      0.003783      0.004642
      0.72540     -3.49356      7.69117         0.000280     -0.000279     -0.000291
      0.84578      5.57066      6.65886        -0.000919     -0.001052     -0.000452
      0.77324      1.10142      3.07490         0.000392     -0.000006     -0.000398
      0.88040     -1.86729      9.83241        -0.000880     -0.000398      0.000585
      0.87956      1.42671      6.69255        -0.000043      0.001151      0.001328
      1.47805     -4.92019      9.80412         0.001362     -0.000149      0.001154
      1.92772     -1.14818      7.53202        -0.000906      0.000584      0.000222
      1.94915     -0.51382      4.85102         0.001642      0.007301      0.003645
     -2.09022      1.05670     12.22517         0.000037     -0.000782     -0.000346
     -5.85307     -1.32821      7.24034         0.000510     -0.001971      0.000627
     -1.75005      5.95488      7.16894         0.002659     -0.000344     -0.000242
      3.38497      1.20157      3.38140        -0.000463     -0.001201      0.000426
      3.69554      0.89682      6.61212        -0.000348      0.000435     -0.000066
      4.54288      3.39131      6.99062        -0.000502      0.001789     -0.001270
     -4.60341     -1.84005      8.14809        -0.001031      0.000927     -0.002039
     -1.87268     -0.24974      8.20129        -0.000469     -0.001157     -0.000770
     -1.86761     -0.30549     11.36276         0.001019     -0.001386     -0.000025
     -0.66374      5.03098      6.38562        -0.000260      0.003025     -0.003926
     -0.60652      1.96169      6.47255        -0.000045     -0.001531     -0.000944
     -0.56727      1.96822      3.34194         0.000352      0.001294     -0.000757
      0.73085     -1.93574      8.22386         0.000618      0.000383     -0.000902
      0.75634     -1.94234     11.43889         0.002413      0.002030      0.001926
      0.88212     -4.99706      8.30368        -0.000640      0.001598     -0.000275
      2.09081      0.23429      3.39605        -0.002382     -0.000231      0.003448
      4.92836      1.87816      6.46508        -0.000528     -0.000072      0.000822
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26513589 eV

  ML energy  without entropy=     -319.26513589  ML energy(sigma->0) =     -319.26513589

      MLFF:  cpu time      0.0204: real time      0.0221
     LOOP+:  cpu time      0.0204: real time      0.0221
 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:    -14.41449   -14.08582   -13.37023     1.08480    -1.02775    -0.36489
  in kB     -28.70399   -28.04950   -26.62453     2.16019    -2.04658    -0.72661
  external pressure =      -27.79 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.79 kB
  Total+kin.   -28.704     -28.050     -26.625       2.160      -2.047      -0.727
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662         0.001346     -0.001335      0.000010
      0.32492     -4.15455      4.77308        -0.007370     -0.004923      0.006538
      1.21645     -2.36188      4.80456        -0.050699      0.016196      0.053638
      0.25863     -1.98177      5.16329        -0.000892     -0.000862      0.013408
      1.41944     -2.43931      3.74009         0.053072     -0.000787     -0.056719
      1.95580     -2.67757      5.53679         0.003703     -0.000441     -0.015345
     -5.02586     -1.76461      9.71724         0.000545      0.000209     -0.001278
     -4.20411     -3.37859      7.78882        -0.000423      0.001208      0.000909
     -3.33760     -0.86525      7.87201        -0.001180     -0.001610      0.000452
     -1.75644      0.13194      9.79171         0.001747      0.000549     -0.000959
     -1.74383      1.34494      2.42577        -0.000059      0.000220      0.000841
     -1.71738      1.12234      7.34569         0.000403     -0.001322      0.000408
     -1.04263      1.89666      4.89506         0.000848     -0.000633     -0.000619
     -0.78715      3.52100      6.96736         0.000570     -0.000942     -0.000103
     -0.73928     -1.33841      7.78506         0.000155     -0.000072      0.000015
     -0.52657     -1.04451     11.90052         0.002100     -0.000574     -0.001168
     -4.46651      1.93464      9.65242         0.001231      0.002400      0.001532
      0.72540     -3.49356      7.69117         0.001115     -0.000902      0.000541
      0.84578      5.57066      6.65886        -0.000340     -0.000183     -0.001429
      0.77324      1.10142      3.07490         0.000893     -0.000979      0.000902
      0.88040     -1.86729      9.83241        -0.000859     -0.000394      0.000337
      0.87956      1.42671      6.69255         0.000833     -0.000122      0.000193
      1.47805     -4.92019      9.80412         0.001430      0.000020      0.000963
      1.92772     -1.14818      7.53202        -0.000368     -0.000357     -0.001895
      1.94915     -0.51382      4.85102        -0.002369     -0.005548     -0.001198
     -2.09022      1.05670     12.22517         0.000347      0.000423     -0.000766
     -5.85307     -1.32821      7.24034         0.000387     -0.001778      0.000118
     -1.75005      5.95488      7.16894         0.000438      0.002850      0.001521
      3.38497      1.20157      3.38140        -0.001343     -0.001973      0.000951
      3.69554      0.89682      6.61212        -0.001473     -0.000617     -0.000887
      4.54288      3.39131      6.99062        -0.000316      0.001618     -0.001209
     -4.60341     -1.84005      8.14809        -0.001603      0.000583     -0.001721
     -1.87268     -0.24974      8.20129        -0.000147     -0.002365     -0.000922
     -1.86761     -0.30549     11.36276         0.000632     -0.002879      0.000731
     -0.66374      5.03098      6.38562        -0.004128      0.000078      0.003167
     -0.60652      1.96169      6.47255         0.000123      0.002557     -0.000101
     -0.56727      1.96822      3.34194         0.000131      0.002162     -0.001439
      0.73085     -1.93574      8.22386         0.000289      0.000668      0.001154
      0.75634     -1.94234     11.43889         0.002178      0.002003      0.002147
      0.88212     -4.99706      8.30368        -0.001148      0.000766      0.001022
      2.09081      0.23429      3.39605         0.000516     -0.002975     -0.004654
      4.92836      1.87816      6.46508        -0.000313      0.000062      0.000911
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26510628 eV

  ML energy  without entropy=     -319.26510628  ML energy(sigma->0) =     -319.26510628

      MLFF:  cpu time      0.0213: real time      0.0218
     LOOP+:  cpu time      0.0213: real time      0.0218
 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:    -14.41821   -14.04570   -13.41476     1.08671    -0.97752    -0.32560
  in kB     -28.71140   -27.96961   -26.71319     2.16400    -1.94656    -0.64837
  external pressure =      -27.80 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.80 kB
  Total+kin.   -28.711     -27.970     -26.713       2.164      -1.947      -0.648
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662         0.001896     -0.001861     -0.005487
      0.32492     -4.15455      4.77308         0.002454      0.006949     -0.014273
      1.21645     -2.36188      4.80456        -0.016252      0.021853      0.019578
      0.25863     -1.98177      5.16329        -0.001249     -0.001412      0.005660
      1.42944     -2.42931      3.74009         0.001776     -0.048603     -0.017752
      1.95580     -2.67757      5.53679        -0.000715     -0.001553     -0.003682
     -5.02586     -1.76461      9.71724        -0.000008      0.000061     -0.000325
     -4.20411     -3.37859      7.78882        -0.000615      0.000842      0.001244
     -3.33760     -0.86525      7.87201        -0.001287     -0.002819      0.000249
     -1.75644      0.13194      9.79171         0.001800      0.000347     -0.000691
     -1.74383      1.34494      2.42577         0.000243      0.000284      0.000931
     -1.71738      1.12234      7.34569         0.000715     -0.001065      0.000124
     -1.04263      1.89666      4.89506         0.000975     -0.000263     -0.001123
     -0.78715      3.52100      6.96736         0.002694      0.000742     -0.000572
     -0.73928     -1.33841      7.78506         0.000261     -0.000193      0.000079
     -0.52657     -1.04451     11.90052         0.001795     -0.000865     -0.001052
     -4.46651      1.93464      9.65242         0.002818      0.003968      0.005346
      0.72540     -3.49356      7.69117         0.001083     -0.000179     -0.001005
      0.84578      5.57066      6.65886        -0.000963     -0.000600     -0.000694
      0.77324      1.10142      3.07490        -0.000046     -0.000439     -0.001022
      0.88040     -1.86729      9.83241        -0.000854     -0.000406      0.000600
      0.87956      1.42671      6.69255        -0.000335      0.001547      0.001955
      1.47805     -4.92019      9.80412         0.001307     -0.000211      0.001274
      1.92772     -1.14818      7.53202        -0.000539     -0.000420      0.000054
      1.94915     -0.51382      4.85102         0.001765      0.014800      0.006413
     -2.09022      1.05670     12.22517         0.000200     -0.000137     -0.000388
     -5.85307     -1.32821      7.24034         0.000347     -0.002012      0.000414
     -1.75005      5.95488      7.16894        -0.000956      0.000065      0.000507
      3.38497      1.20157      3.38140        -0.000408     -0.000940     -0.000374
      3.69554      0.89682      6.61212         0.000627      0.000901      0.000883
      4.54288      3.39131      6.99062        -0.000402      0.001557     -0.001300
     -4.60341     -1.84005      8.14809        -0.001107      0.001508     -0.002060
     -1.87268     -0.24974      8.20129        -0.000600     -0.001224     -0.000493
     -1.86761     -0.30549     11.36276         0.001139     -0.001313     -0.000444
     -0.66374      5.03098      6.38562        -0.000475     -0.001986     -0.001938
     -0.60652      1.96169      6.47255        -0.000752      0.001827      0.000656
     -0.56727      1.96822      3.34194        -0.000217      0.001890     -0.000827
      0.73085     -1.93574      8.22386         0.000506      0.000493     -0.000966
      0.75634     -1.94234     11.43889         0.002331      0.002086      0.002051
      0.88212     -4.99706      8.30368        -0.000674      0.001438     -0.000424
      2.09081      0.23429      3.39605         0.002209      0.005178      0.007940
      4.92836      1.87816      6.46508        -0.000485      0.000164      0.000933
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26513491 eV

  ML energy  without entropy=     -319.26513491  ML energy(sigma->0) =     -319.26513491

      MLFF:  cpu time      0.0204: real time      0.0228
     LOOP+:  cpu time      0.0204: real time      0.0228
 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:    -14.43513   -14.09558   -13.43550     1.09674    -1.08026    -0.31768
  in kB     -28.74509   -28.06893   -26.75449     2.18396    -2.15116    -0.63261
  external pressure =      -27.86 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.86 kB
  Total+kin.   -28.745     -28.069     -26.754       2.184      -2.151      -0.633
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662         0.001779     -0.000677      0.003110
      0.32492     -4.15455      4.77308        -0.009181     -0.011683      0.015875
      1.21645     -2.36188      4.80456         0.016007     -0.020410     -0.023233
      0.25863     -1.98177      5.16329        -0.000549      0.001961     -0.013282
      1.42944     -2.44931      3.74009         0.001197      0.048036      0.020830
      1.95580     -2.67757      5.53679        -0.005062      0.002122      0.006430
     -5.02586     -1.76461      9.71724         0.000501      0.000229     -0.001753
     -4.20411     -3.37859      7.78882        -0.000323      0.001477      0.000860
     -3.33760     -0.86525      7.87201        -0.001362     -0.001238      0.000761
     -1.75644      0.13194      9.79171         0.001611      0.000132     -0.001053
     -1.74383      1.34494      2.42577        -0.000279      0.000079      0.000760
     -1.71738      1.12234      7.34569         0.000571     -0.000388      0.000834
     -1.04263      1.89666      4.89506         0.000757     -0.000314     -0.000328
     -0.78715      3.52100      6.96736        -0.001926      0.000046      0.002553
     -0.73928     -1.33841      7.78506         0.000146     -0.000451     -0.000507
     -0.52657     -1.04451     11.90052         0.002148     -0.000500     -0.001140
     -4.46651      1.93464      9.65242        -0.000188      0.002182      0.000796
      0.72540     -3.49356      7.69117         0.000311     -0.001008      0.001257
      0.84578      5.57066      6.65886        -0.000322     -0.000628     -0.001186
      0.77324      1.10142      3.07490         0.001334     -0.000539      0.001522
      0.88040     -1.86729      9.83241        -0.000882     -0.000389      0.000322
      0.87956      1.42671      6.69255         0.001147     -0.000539     -0.000454
      1.47805     -4.92019      9.80412         0.001482      0.000079      0.000840
      1.92772     -1.14818      7.53202        -0.000735      0.000655     -0.001741
      1.94915     -0.51382      4.85102        -0.002355     -0.012809     -0.003843
     -2.09022      1.05670     12.22517         0.000177     -0.000223     -0.000733
     -5.85307     -1.32821      7.24034         0.000552     -0.001733      0.000331
     -1.75005      5.95488      7.16894         0.003966      0.002400      0.000889
      3.38497      1.20157      3.38140        -0.001411     -0.002252      0.001754
      3.69554      0.89682      6.61212        -0.002460     -0.001087     -0.001848
      4.54288      3.39131      6.99062        -0.000416      0.001849     -0.001180
     -4.60341     -1.84005      8.14809        -0.001529     -0.000010     -0.001710
     -1.87268     -0.24974      8.20129        -0.000013     -0.002320     -0.001189
     -1.86761     -0.30549     11.36276         0.000519     -0.002967      0.001155
     -0.66374      5.03098      6.38562        -0.003939      0.004992      0.001249
     -0.60652      1.96169      6.47255         0.000842     -0.000755     -0.001702
     -0.56727      1.96822      3.34194         0.000684      0.001569     -0.001369
      0.73085     -1.93574      8.22386         0.000399      0.000567      0.001218
      0.75634     -1.94234     11.43889         0.002259      0.001944      0.002021
      0.88212     -4.99706      8.30368        -0.001123      0.000924      0.001183
      2.09081      0.23429      3.39605        -0.003981     -0.008154     -0.009101
      4.92836      1.87816      6.46508        -0.000355     -0.000171      0.000803
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26514398 eV

  ML energy  without entropy=     -319.26514398  ML energy(sigma->0) =     -319.26514398

      MLFF:  cpu time      0.0208: real time      0.0223
     LOOP+:  cpu time      0.0208: real time      0.0223
 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:    -14.42758   -14.08534   -13.07096     1.08594    -1.00820    -0.37875
  in kB     -28.73005   -28.04854   -26.02859     2.16246    -2.00766    -0.75422
  external pressure =      -27.60 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.60 kB
  Total+kin.   -28.730     -28.049     -26.029       2.162      -2.008      -0.754
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662         0.002294     -0.001407     -0.001704
      0.32492     -4.15455      4.77308        -0.002857     -0.003950     -0.005559
      1.21645     -2.36188      4.80456        -0.054419      0.025590      0.325857
      0.25863     -1.98177      5.16329         0.001307      0.000561     -0.002457
      1.42944     -2.43931      3.75009         0.061749     -0.020589     -0.335473
      1.95580     -2.67757      5.53679        -0.008289      0.002746      0.009365
     -5.02586     -1.76461      9.71724         0.000752     -0.000018     -0.001687
     -4.20411     -3.37859      7.78882        -0.000321      0.001084      0.001021
     -3.33760     -0.86525      7.87201        -0.001083     -0.001948      0.000354
     -1.75644      0.13194      9.79171         0.001579      0.001165     -0.001052
     -1.74383      1.34494      2.42577         0.000151     -0.000013      0.001013
     -1.71738      1.12234      7.34569         0.000631     -0.001244      0.000636
     -1.04263      1.89666      4.89506         0.000690     -0.000706     -0.000682
     -0.78715      3.52100      6.96736         0.002185     -0.001636      0.001179
     -0.73928     -1.33841      7.78506         0.000806     -0.000599     -0.000822
     -0.52657     -1.04451     11.90052         0.002301     -0.000662     -0.001163
     -4.46651      1.93464      9.65242         0.002477      0.004290      0.005635
      0.72540     -3.49356      7.69117         0.000209     -0.001217      0.000727
      0.84578      5.57066      6.65886         0.000119     -0.000438     -0.001313
      0.77324      1.10142      3.07490         0.000110      0.000408      0.000002
      0.88040     -1.86729      9.83241        -0.000721     -0.000614     -0.000114
      0.87956      1.42671      6.69255         0.000033      0.000150      0.000704
      1.47805     -4.92019      9.80412         0.001537      0.000184      0.000726
      1.92772     -1.14818      7.53202        -0.000882      0.000437     -0.000990
      1.94915     -0.51382      4.85102        -0.002734     -0.003736      0.000512
     -2.09022      1.05670     12.22517        -0.000205      0.000568     -0.000767
     -5.85307     -1.32821      7.24034         0.000373     -0.001774      0.000072
     -1.75005      5.95488      7.16894         0.002816      0.003554      0.002535
      3.38497      1.20157      3.38140        -0.000414     -0.000545     -0.000093
      3.69554      0.89682      6.61212        -0.000781     -0.000140     -0.000297
      4.54288      3.39131      6.99062        -0.000412      0.001710     -0.001250
     -4.60341     -1.84005      8.14809        -0.001609      0.000699     -0.001688
     -1.87268     -0.24974      8.20129        -0.000514     -0.002219     -0.000887
     -1.86761     -0.30549     11.36276         0.000736     -0.003061      0.000599
     -0.66374      5.03098      6.38562        -0.008636      0.000684      0.004633
     -0.60652      1.96169      6.47255        -0.000221      0.002626     -0.000523
     -0.56727      1.96822      3.34194         0.000373      0.001729     -0.001133
      0.73085     -1.93574      8.22386         0.000278      0.000754      0.001890
      0.75634     -1.94234     11.43889         0.002248      0.002068      0.002506
      0.88212     -4.99706      8.30368        -0.000946      0.000583      0.001647
      2.09081      0.23429      3.39605        -0.000261     -0.005017     -0.002831
      4.92836      1.87816      6.46508        -0.000448     -0.000059      0.000872
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26371999 eV

  ML energy  without entropy=     -319.26371999  ML energy(sigma->0) =     -319.26371999

      MLFF:  cpu time      0.0279: real time      0.0284
     LOOP+:  cpu time      0.0279: real time      0.0284
 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:    -14.42535   -14.05781   -13.76576     1.09637    -1.04779    -0.26834
  in kB     -28.72561   -27.99372   -27.41215     2.18323    -2.08649    -0.53436
  external pressure =      -28.04 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.04 kB
  Total+kin.   -28.726     -27.994     -27.412       2.183      -2.086      -0.534
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662         0.001409     -0.001086     -0.000640
      0.32492     -4.15455      4.77308        -0.003629     -0.000462      0.006866
      1.21645     -2.36188      4.80456         0.049359     -0.021773     -0.310348
      0.25863     -1.98177      5.16329        -0.003029     -0.000022     -0.005156
      1.42944     -2.43931      3.73009        -0.054144      0.018026      0.319723
      1.95580     -2.67757      5.53679         0.002479     -0.002311     -0.006395
     -5.02586     -1.76461      9.71724        -0.000256      0.000296     -0.000415
     -4.20411     -3.37859      7.78882        -0.000621      0.001237      0.001080
     -3.33760     -0.86525      7.87201        -0.001562     -0.002124      0.000654
     -1.75644      0.13194      9.79171         0.001828     -0.000686     -0.000689
     -1.74383      1.34494      2.42577        -0.000194      0.000385      0.000680
     -1.71738      1.12234      7.34569         0.000653     -0.000197      0.000340
     -1.04263      1.89666      4.89506         0.001039      0.000128     -0.000782
     -0.78715      3.52100      6.96736        -0.001548      0.002565      0.000872
     -0.73928     -1.33841      7.78506        -0.000375     -0.000067      0.000365
     -0.52657     -1.04451     11.90052         0.001643     -0.000706     -0.001029
     -4.46651      1.93464      9.65242         0.000255      0.001971      0.000541
      0.72540     -3.49356      7.69117         0.001191      0.000040     -0.000531
      0.84578      5.57066      6.65886        -0.001392     -0.000786     -0.000566
      0.77324      1.10142      3.07490         0.001198     -0.001425      0.000508
      0.88040     -1.86729      9.83241        -0.001016     -0.000179      0.001031
      0.87956      1.42671      6.69255         0.000774      0.000862      0.000806
      1.47805     -4.92019      9.80412         0.001256     -0.000311      0.001383
      1.92772     -1.14818      7.53202        -0.000404     -0.000209     -0.000719
      1.94915     -0.51382      4.85102         0.001935      0.005195      0.001786
     -2.09022      1.05670     12.22517         0.000586     -0.000922     -0.000345
     -5.85307     -1.32821      7.24034         0.000524     -0.001974      0.000672
     -1.75005      5.95488      7.16894         0.000157     -0.001243     -0.001073
      3.38497      1.20157      3.38140        -0.001409     -0.002649      0.001454
      3.69554      0.89682      6.61212        -0.001038     -0.000036     -0.000653
      4.54288      3.39131      6.99062        -0.000405      0.001699     -0.001229
     -4.60341     -1.84005      8.14809        -0.001026      0.000807     -0.002073
     -1.87268     -0.24974      8.20129        -0.000108     -0.001262     -0.000804
     -1.86761     -0.30549     11.36276         0.000909     -0.001199      0.000099
     -0.66374      5.03098      6.38562         0.004410      0.002395     -0.005453
     -0.60652      1.96169      6.47255         0.000303     -0.001607     -0.000520
     -0.56727      1.96822      3.34194         0.000105      0.001713     -0.001051
      0.73085     -1.93574      8.22386         0.000624      0.000292     -0.001631
      0.75634     -1.94234     11.43889         0.002344      0.001964      0.001568
      0.88212     -4.99706      8.30368        -0.000845      0.001770     -0.000875
      2.09081      0.23429      3.39605        -0.001584      0.001843      0.001683
      4.92836      1.87816      6.46508        -0.000395      0.000047      0.000865
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26376616 eV

  ML energy  without entropy=     -319.26376616  ML energy(sigma->0) =     -319.26376616

      MLFF:  cpu time      0.0215: real time      0.0218
     LOOP+:  cpu time      0.0215: real time      0.0218
 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:    -14.57306   -14.06962   -13.51773     1.14663    -0.98716    -0.44252
  in kB     -29.01976   -28.01723   -26.91824     2.28332    -1.96576    -0.88120
  external pressure =      -27.99 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.99 kB
  Total+kin.   -29.020     -28.017     -26.918       2.283      -1.966      -0.881
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662         0.001391     -0.000476     -0.002115
      0.32492     -4.15455      4.77308         0.000407     -0.003057      0.002968
      1.21645     -2.36188      4.80456         0.175608     -0.068672      0.129811
      0.25863     -1.98177      5.16329         0.007896     -0.001357      0.011004
      1.42944     -2.43931      3.74009        -0.004937      0.001608     -0.004780
      1.96580     -2.67757      5.53679        -0.184952      0.059903     -0.136554
     -5.02586     -1.76461      9.71724         0.000201     -0.000070     -0.001198
     -4.20411     -3.37859      7.78882        -0.000608      0.000920      0.001161
     -3.33760     -0.86525      7.87201        -0.001376     -0.002330      0.000348
     -1.75644      0.13194      9.79171         0.002004      0.000033     -0.000754
     -1.74383      1.34494      2.42577        -0.000102      0.000376      0.000804
     -1.71738      1.12234      7.34569         0.000783     -0.000963      0.000132
     -1.04263      1.89666      4.89506         0.001007     -0.000294     -0.000983
     -0.78715      3.52100      6.96736         0.001277      0.000315      0.001184
     -0.73928     -1.33841      7.78506         0.000663     -0.000370      0.000027
     -0.52657     -1.04451     11.90052         0.001982     -0.000800     -0.000999
     -4.46651      1.93464      9.65242         0.000634      0.003058      0.003109
      0.72540     -3.49356      7.69117         0.000513     -0.001352      0.000980
      0.84578      5.57066      6.65886        -0.000596     -0.000622     -0.000756
      0.77324      1.10142      3.07490         0.000158      0.000262     -0.000141
      0.88040     -1.86729      9.83241        -0.000820     -0.000436      0.000378
      0.87956      1.42671      6.69255         0.000496      0.000317      0.000925
      1.47805     -4.92019      9.80412         0.001232     -0.000130      0.001131
      1.92772     -1.14818      7.53202        -0.000287      0.000646      0.000368
      1.94915     -0.51382      4.85102        -0.000101      0.010797     -0.001802
     -2.09022      1.05670     12.22517         0.000490     -0.000200     -0.000554
     -5.85307     -1.32821      7.24034         0.000381     -0.001955      0.000329
     -1.75005      5.95488      7.16894         0.002310      0.001501     -0.000518
      3.38497      1.20157      3.38140        -0.000314     -0.001034      0.000987
      3.69554      0.89682      6.61212        -0.000531     -0.000387     -0.000437
      4.54288      3.39131      6.99062        -0.000389      0.001791     -0.001326
     -4.60341     -1.84005      8.14809        -0.001155      0.001148     -0.001784
     -1.87268     -0.24974      8.20129        -0.000985     -0.001278     -0.000625
     -1.86761     -0.30549     11.36276         0.000738     -0.001986      0.000010
     -0.66374      5.03098      6.38562        -0.002896      0.001611      0.000019
     -0.60652      1.96169      6.47255        -0.000268      0.000505     -0.000277
     -0.56727      1.96822      3.34194         0.000293      0.001752     -0.001147
      0.73085     -1.93574      8.22386         0.000893      0.000114     -0.001520
      0.75634     -1.94234     11.43889         0.002307      0.002100      0.002179
      0.88212     -4.99706      8.30368        -0.001114      0.001390     -0.000821
      2.09081      0.23429      3.39605        -0.001850     -0.002459      0.000282
      4.92836      1.87816      6.46508        -0.000381      0.000083      0.000955
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26443905 eV

  ML energy  without entropy=     -319.26443905  ML energy(sigma->0) =     -319.26443905

      MLFF:  cpu time      0.0205: real time      0.0220
     LOOP+:  cpu time      0.0205: real time      0.0220
 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:    -14.28140   -14.07142   -13.32584     1.03533    -1.07215    -0.19902
  in kB     -28.43895   -28.02083   -26.53613     2.06169    -2.13500    -0.39631
  external pressure =      -27.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.67 kB
  Total+kin.   -28.439     -28.021     -26.536       2.062      -2.135      -0.396
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662         0.002301     -0.002088     -0.000253
      0.32492     -4.15455      4.77308        -0.006970     -0.001487     -0.001600
      1.21645     -2.36188      4.80456        -0.179294      0.073565     -0.137327
      0.25863     -1.98177      5.16329        -0.009910      0.002094     -0.018840
      1.42944     -2.43931      3.74009         0.008327     -0.002735      0.005974
      1.94580     -2.67757      5.53679         0.182431     -0.062248      0.145689
     -5.02586     -1.76461      9.71724         0.000294      0.000346     -0.000910
     -4.20411     -3.37859      7.78882        -0.000333      0.001399      0.000943
     -3.33760     -0.86525      7.87201        -0.001272     -0.001724      0.000664
     -1.75644      0.13194      9.79171         0.001413      0.000464     -0.000996
     -1.74383      1.34494      2.42577         0.000071     -0.000014      0.000890
     -1.71738      1.12234      7.34569         0.000500     -0.000500      0.000834
     -1.04263      1.89666      4.89506         0.000720     -0.000289     -0.000467
     -0.78715      3.52100      6.96736        -0.000518      0.000499      0.000810
     -0.73928     -1.33841      7.78506        -0.000228     -0.000293     -0.000458
     -0.52657     -1.04451     11.90052         0.001965     -0.000568     -0.001194
     -4.46651      1.93464      9.65242         0.001975      0.003094      0.003071
      0.72540     -3.49356      7.69117         0.000869      0.000208     -0.000797
      0.84578      5.57066      6.65886        -0.000651     -0.000608     -0.001135
      0.77324      1.10142      3.07490         0.001129     -0.001261      0.000658
      0.88040     -1.86729      9.83241        -0.000913     -0.000356      0.000549
      0.87956      1.42671      6.69255         0.000297      0.000697      0.000594
      1.47805     -4.92019      9.80412         0.001559     -0.000003      0.000993
      1.92772     -1.14818      7.53202        -0.001043     -0.000406     -0.002083
      1.94915     -0.51382      4.85102        -0.000679     -0.009205      0.004314
     -2.09022      1.05670     12.22517        -0.000113     -0.000165     -0.000569
     -5.85307     -1.32821      7.24034         0.000517     -0.001791      0.000414
     -1.75005      5.95488      7.16894         0.000740      0.000974      0.001864
      3.38497      1.20157      3.38140        -0.001493     -0.002125      0.000386
      3.69554      0.89682      6.61212        -0.001290      0.000202     -0.000519
      4.54288      3.39131      6.99062        -0.000429      0.001614     -0.001156
     -4.60341     -1.84005      8.14809        -0.001480      0.000358     -0.001973
     -1.87268     -0.24974      8.20129         0.000372     -0.002237     -0.001074
     -1.86761     -0.30549     11.36276         0.000906     -0.002265      0.000696
     -0.66374      5.03098      6.38562        -0.001526      0.001439     -0.000705
     -0.60652      1.96169      6.47255         0.000347      0.000578     -0.000756
     -0.56727      1.96822      3.34194         0.000185      0.001703     -0.001048
      0.73085     -1.93574      8.22386         0.000016      0.000952      0.001815
      0.75634     -1.94234     11.43889         0.002283      0.001932      0.001893
      0.88212     -4.99706      8.30368        -0.000671      0.000969      0.001564
      2.09081      0.23429      3.39605         0.000054     -0.000626     -0.001536
      4.92836      1.87816      6.46508        -0.000457     -0.000090      0.000781
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26448587 eV

  ML energy  without entropy=     -319.26448587  ML energy(sigma->0) =     -319.26448587

      MLFF:  cpu time      0.0196: real time      0.0268
     LOOP+:  cpu time      0.0196: real time      0.0268
 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:    -14.38374   -14.02994   -13.39378     1.05010    -1.07094    -0.28151
  in kB     -28.64275   -27.93821   -26.67143     2.09108    -2.13260    -0.56057
  external pressure =      -27.75 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.75 kB
  Total+kin.   -28.643     -27.938     -26.671       2.091      -2.133      -0.561
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662         0.001745      0.001042     -0.006646
      0.32492     -4.15455      4.77308         0.008231      0.001320      0.011088
      1.21645     -2.36188      4.80456        -0.070006      0.047711     -0.060256
      0.25863     -1.98177      5.16329        -0.004858     -0.000092     -0.010916
      1.42944     -2.43931      3.74009         0.002340     -0.002343      0.003010
      1.95580     -2.66757      5.53679         0.058093     -0.065407      0.061356
     -5.02586     -1.76461      9.71724         0.000241     -0.000297     -0.001106
     -4.20411     -3.37859      7.78882        -0.000586      0.001130      0.001116
     -3.33760     -0.86525      7.87201        -0.001165     -0.002578      0.000301
     -1.75644      0.13194      9.79171         0.001878      0.000005     -0.000595
     -1.74383      1.34494      2.42577        -0.000068      0.000156      0.000788
     -1.71738      1.12234      7.34569         0.000710     -0.000912     -0.000071
     -1.04263      1.89666      4.89506         0.000953     -0.000323     -0.000839
     -0.78715      3.52100      6.96736         0.000797      0.000473      0.000622
     -0.73928     -1.33841      7.78506         0.000461     -0.000214     -0.000269
     -0.52657     -1.04451     11.90052         0.001960     -0.000918     -0.001071
     -4.46651      1.93464      9.65242         0.002432      0.004687      0.001738
      0.72540     -3.49356      7.69117         0.000446     -0.000409      0.000128
      0.84578      5.57066      6.65886        -0.000507     -0.000671     -0.000721
      0.77324      1.10142      3.07490        -0.000770      0.000628     -0.001201
      0.88040     -1.86729      9.83241        -0.001008     -0.000477      0.000684
      0.87956      1.42671      6.69255        -0.000126      0.001026      0.001868
      1.47805     -4.92019      9.80412         0.001411     -0.000053      0.001142
      1.92772     -1.14818      7.53202         0.000578     -0.000272     -0.001297
      1.94915     -0.51382      4.85102        -0.001700      0.014682     -0.006084
     -2.09022      1.05670     12.22517         0.000385     -0.000567     -0.000384
     -5.85307     -1.32821      7.24034         0.000391     -0.002021      0.000287
     -1.75005      5.95488      7.16894         0.001503      0.000061     -0.000843
      3.38497      1.20157      3.38140         0.000629      0.000040     -0.000620
      3.69554      0.89682      6.61212         0.000235     -0.000196      0.000766
      4.54288      3.39131      6.99062        -0.000145      0.001753     -0.001300
     -4.60341     -1.84005      8.14809        -0.001321      0.001228     -0.001807
     -1.87268     -0.24974      8.20129        -0.000571     -0.001192     -0.000430
     -1.86761     -0.30549     11.36276         0.000534     -0.001618      0.000035
     -0.66374      5.03098      6.38562        -0.002529      0.002120     -0.000214
     -0.60652      1.96169      6.47255        -0.000275      0.000462     -0.000101
     -0.56727      1.96822      3.34194         0.000586      0.001448     -0.000807
      0.73085     -1.93574      8.22386        -0.000793     -0.000313      0.001942
      0.75634     -1.94234     11.43889         0.002298      0.002300      0.001939
      0.88212     -4.99706      8.30368        -0.000920      0.001481     -0.000364
      2.09081      0.23429      3.39605        -0.000497     -0.002664      0.008222
      4.92836      1.87816      6.46508        -0.000991     -0.000214      0.000911
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26505408 eV

  ML energy  without entropy=     -319.26505408  ML energy(sigma->0) =     -319.26505408

      MLFF:  cpu time      0.0205: real time      0.0227
     LOOP+:  cpu time      0.0205: real time      0.0227
 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:    -14.46942   -14.11200   -13.45387     1.13451    -0.98535    -0.36257
  in kB     -28.81338   -28.10163   -26.79108     2.25918    -1.96215    -0.72199
  external pressure =      -27.90 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.90 kB
  Total+kin.   -28.813     -28.102     -26.791       2.259      -1.962      -0.722
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662         0.001972     -0.003453      0.004345
      0.32492     -4.15455      4.77308        -0.015007     -0.006063     -0.009744
      1.21645     -2.36188      4.80456         0.069565     -0.047437      0.059381
      0.25863     -1.98177      5.16329         0.003023      0.000705      0.003283
      1.42944     -2.43931      3.74009         0.001031      0.001333     -0.002037
      1.95580     -2.68757      5.53679        -0.064019      0.067257     -0.058750
     -5.02586     -1.76461      9.71724         0.000255      0.000572     -0.001003
     -4.20411     -3.37859      7.78882        -0.000356      0.001185      0.000990
     -3.33760     -0.86525      7.87201        -0.001482     -0.001477      0.000707
     -1.75644      0.13194      9.79171         0.001539      0.000479     -0.001154
     -1.74383      1.34494      2.42577         0.000032      0.000204      0.000905
     -1.71738      1.12234      7.34569         0.000587     -0.000560      0.001027
     -1.04263      1.89666      4.89506         0.000779     -0.000257     -0.000608
     -0.78715      3.52100      6.96736        -0.000022      0.000331      0.001357
     -0.73928     -1.33841      7.78506        -0.000042     -0.000443     -0.000163
     -0.52657     -1.04451     11.90052         0.001982     -0.000448     -0.001120
     -4.46651      1.93464      9.65242         0.000276      0.001519      0.004479
      0.72540     -3.49356      7.69117         0.000936     -0.000793      0.000099
      0.84578      5.57066      6.65886        -0.000746     -0.000550     -0.001160
      0.77324      1.10142      3.07490         0.002063     -0.001618      0.001732
      0.88040     -1.86729      9.83241        -0.000728     -0.000321      0.000228
      0.87956      1.42671      6.69255         0.000933     -0.000036     -0.000371
      1.47805     -4.92019      9.80412         0.001369     -0.000082      0.000974
      1.92772     -1.14818      7.53202        -0.001856      0.000538     -0.000444
      1.94915     -0.51382      4.85102         0.001022     -0.012584      0.008461
     -2.09022      1.05670     12.22517        -0.000001      0.000228     -0.000733
     -5.85307     -1.32821      7.24034         0.000507     -0.001726      0.000455
     -1.75005      5.95488      7.16894         0.001542      0.002422      0.002181
      3.38497      1.20157      3.38140        -0.002447     -0.003188      0.002009
      3.69554      0.89682      6.61212        -0.002071      0.000017     -0.001731
      4.54288      3.39131      6.99062        -0.000674      0.001651     -0.001184
     -4.60341     -1.84005      8.14809        -0.001316      0.000276     -0.001948
     -1.87268     -0.24974      8.20129        -0.000050     -0.002318     -0.001259
     -1.86761     -0.30549     11.36276         0.001118     -0.002656      0.000652
     -0.66374      5.03098      6.38562        -0.001886      0.000923     -0.000473
     -0.60652      1.96169      6.47255         0.000328      0.000637     -0.000934
     -0.56727      1.96822      3.34194        -0.000122      0.002023     -0.001396
      0.73085     -1.93574      8.22386         0.001676      0.001332     -0.001623
      0.75634     -1.94234     11.43889         0.002294      0.001731      0.002140
      0.88212     -4.99706      8.30368        -0.000864      0.000884      0.001121
      2.09081      0.23429      3.39605        -0.001310     -0.000455     -0.009524
      4.92836      1.87816      6.46508         0.000173      0.000218      0.000833
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26504464 eV

  ML energy  without entropy=     -319.26504464  ML energy(sigma->0) =     -319.26504464

      MLFF:  cpu time      0.0205: real time      0.0225
     LOOP+:  cpu time      0.0205: real time      0.0225
 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:    -14.51686   -14.07104   -13.55712     1.13512    -0.97884    -0.44400
  in kB     -28.90783   -28.02007   -26.99669     2.26039    -1.94918    -0.88416
  external pressure =      -27.97 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.97 kB
  Total+kin.   -28.908     -28.020     -26.997       2.260      -1.949      -0.884
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662         0.001795      0.000782     -0.002336
      0.32492     -4.15455      4.77308        -0.005070     -0.000459      0.000294
      1.21645     -2.36188      4.80456         0.131514     -0.059766      0.175249
      0.25863     -1.98177      5.16329        -0.008005      0.002813     -0.012049
      1.42944     -2.43931      3.74009         0.018281     -0.005540      0.008174
      1.95580     -2.67757      5.54679        -0.140816      0.058945     -0.175806
     -5.02586     -1.76461      9.71724         0.000251     -0.000056     -0.001030
     -4.20411     -3.37859      7.78882        -0.000447      0.001022      0.001045
     -3.33760     -0.86525      7.87201        -0.001176     -0.002225      0.000432
     -1.75644      0.13194      9.79171         0.001909     -0.000369     -0.000767
     -1.74383      1.34494      2.42577         0.000035      0.000390      0.000766
     -1.71738      1.12234      7.34569         0.000487     -0.001345     -0.000075
     -1.04263      1.89666      4.89506         0.000969     -0.000207     -0.000919
     -0.78715      3.52100      6.96736         0.000443      0.000605      0.000642
     -0.73928     -1.33841      7.78506         0.000318     -0.000055     -0.000708
     -0.52657     -1.04451     11.90052         0.002084     -0.000781     -0.001135
     -4.46651      1.93464      9.65242         0.000238      0.000566      0.003291
      0.72540     -3.49356      7.69117         0.001655      0.000630     -0.000542
      0.84578      5.57066      6.65886        -0.000361     -0.000744     -0.001351
      0.77324      1.10142      3.07490         0.000586      0.000208     -0.000071
      0.88040     -1.86729      9.83241        -0.000768     -0.000161      0.001134
      0.87956      1.42671      6.69255         0.000514      0.000383      0.000750
      1.47805     -4.92019      9.80412         0.001392     -0.000058      0.001461
      1.92772     -1.14818      7.53202         0.000261     -0.001501     -0.000352
      1.94915     -0.51382      4.85102         0.000032      0.005393      0.001371
     -2.09022      1.05670     12.22517         0.000134      0.000111     -0.000587
     -5.85307     -1.32821      7.24034         0.000347     -0.001900      0.000183
     -1.75005      5.95488      7.16894         0.001256      0.001293      0.000547
      3.38497      1.20157      3.38140        -0.001053     -0.001740      0.001037
      3.69554      0.89682      6.61212        -0.001161     -0.000796     -0.000484
      4.54288      3.39131      6.99062        -0.000282      0.001881     -0.001141
     -4.60341     -1.84005      8.14809        -0.001277      0.000934     -0.001434
     -1.87268     -0.24974      8.20129         0.000026     -0.001263     -0.000566
     -1.86761     -0.30549     11.36276         0.000257     -0.001935      0.000729
     -0.66374      5.03098      6.38562        -0.002225      0.001686      0.000590
     -0.60652      1.96169      6.47255        -0.000335      0.000909      0.000186
     -0.56727      1.96822      3.34194         0.000242      0.001750     -0.000991
      0.73085     -1.93574      8.22386        -0.001802      0.000120      0.002716
      0.75634     -1.94234     11.43889         0.002316      0.001874      0.001872
      0.88212     -4.99706      8.30368        -0.000958      0.000820      0.000671
      2.09081      0.23429      3.39605        -0.000946     -0.001994     -0.001597
      4.92836      1.87816      6.46508        -0.000663     -0.000220      0.000802
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26450624 eV

  ML energy  without entropy=     -319.26450624  ML energy(sigma->0) =     -319.26450624

      MLFF:  cpu time      0.0206: real time      0.0229
     LOOP+:  cpu time      0.0206: real time      0.0229
 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:    -14.33216   -14.07021   -13.29118     1.04572    -1.07966    -0.19764
  in kB     -28.54005   -28.01842   -26.46712     2.08238    -2.14997    -0.39358
  external pressure =      -27.68 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.68 kB
  Total+kin.   -28.540     -28.018     -26.467       2.082      -2.150      -0.394
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662         0.001910     -0.003316     -0.000087
      0.32492     -4.15455      4.77308        -0.001430     -0.004038      0.001051
      1.21645     -2.36188      4.80456        -0.138629      0.064563     -0.179148
      0.25863     -1.98177      5.16329         0.006407     -0.002261      0.004447
      1.42944     -2.43931      3.74009        -0.015196      0.004577     -0.007589
      1.95580     -2.67757      5.52679         0.141424     -0.061199      0.181707
     -5.02586     -1.76461      9.71724         0.000246      0.000330     -0.001084
     -4.20411     -3.37859      7.78882        -0.000494      0.001297      0.001060
     -3.33760     -0.86525      7.87201        -0.001465     -0.001839      0.000574
     -1.75644      0.13194      9.79171         0.001508      0.000849     -0.000985
     -1.74383      1.34494      2.42577        -0.000067     -0.000028      0.000928
     -1.71738      1.12234      7.34569         0.000807     -0.000145      0.001026
     -1.04263      1.89666      4.89506         0.000754     -0.000371     -0.000534
     -0.78715      3.52100      6.96736         0.000322      0.000212      0.001340
     -0.73928     -1.33841      7.78506         0.000116     -0.000611      0.000243
     -0.52657     -1.04451     11.90052         0.001865     -0.000594     -0.001063
     -4.46651      1.93464      9.65242         0.002454      0.005647      0.002929
      0.72540     -3.49356      7.69117        -0.000223     -0.001762      0.000807
      0.84578      5.57066      6.65886        -0.000880     -0.000488     -0.000545
      0.77324      1.10142      3.07490         0.000695     -0.001197      0.000591
      0.88040     -1.86729      9.83241        -0.000953     -0.000631     -0.000205
      0.87956      1.42671      6.69255         0.000288      0.000601      0.000767
      1.47805     -4.92019      9.80412         0.001398     -0.000075      0.000679
      1.92772     -1.14818      7.53202        -0.001536      0.001683     -0.001332
      1.94915     -0.51382      4.85102        -0.000775     -0.003775      0.001115
     -2.09022      1.05670     12.22517         0.000241     -0.000441     -0.000543
     -5.85307     -1.32821      7.24034         0.000549     -0.001850      0.000553
     -1.75005      5.95488      7.16894         0.001795      0.001191      0.000765
      3.38497      1.20157      3.38140        -0.000763     -0.001416      0.000357
      3.69554      0.89682      6.61212        -0.000680      0.000594     -0.000467
      4.54288      3.39131      6.99062        -0.000536      0.001524     -0.001343
     -4.60341     -1.84005      8.14809        -0.001361      0.000576     -0.002314
     -1.87268     -0.24974      8.20129        -0.000650     -0.002228     -0.001123
     -1.86761     -0.30549     11.36276         0.001380     -0.002314     -0.000030
     -0.66374      5.03098      6.38562        -0.002198      0.001373     -0.001271
     -0.60652      1.96169      6.47255         0.000411      0.000157     -0.001220
     -0.56727      1.96822      3.34194         0.000236      0.001704     -0.001203
      0.73085     -1.93574      8.22386         0.002621      0.000950     -0.002392
      0.75634     -1.94234     11.43889         0.002272      0.002155      0.002211
      0.88212     -4.99706      8.30368        -0.000826      0.001495      0.000070
      2.09081      0.23429      3.39605        -0.000861     -0.001112      0.000327
      4.92836      1.87816      6.46508        -0.000175      0.000211      0.000932
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26446803 eV

  ML energy  without entropy=     -319.26446803  ML energy(sigma->0) =     -319.26446803

      MLFF:  cpu time      0.0194: real time      0.0265
     LOOP+:  cpu time      0.0194: real time      0.0265
 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:    -14.37812   -14.06562   -13.23036     1.09894    -1.02548    -0.32330
  in kB     -28.63155   -28.00928   -26.34600     2.18835    -2.04207    -0.64380
  external pressure =      -27.66 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.66 kB
  Total+kin.   -28.632     -28.009     -26.346       2.188      -2.042      -0.644
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662         0.001454     -0.000780     -0.001067
      0.32492     -4.15455      4.77308        -0.003288     -0.002135      0.000711
      1.21645     -2.36188      4.80456        -0.000318      0.000622     -0.000610
      0.25863     -1.98177      5.16329        -0.000901      0.000227     -0.003919
      1.42944     -2.43931      3.74009         0.001381     -0.000794      0.000980
      1.95580     -2.67757      5.53679        -0.002928      0.000239      0.001393
     -5.01586     -1.76461      9.71724        -0.082236      0.005512      0.004909
     -4.20411     -3.37859      7.78882        -0.006681     -0.005876     -0.004758
     -3.33760     -0.86525      7.87201         0.008919      0.006276     -0.014634
     -1.75644      0.13194      9.79171         0.003918      0.002024     -0.000641
     -1.74383      1.34494      2.42577        -0.000942     -0.000743      0.000681
     -1.71738      1.12234      7.34569         0.002236      0.001505     -0.000779
     -1.04263      1.89666      4.89506        -0.000315      0.000040     -0.000743
     -0.78715      3.52100      6.96736        -0.005800      0.000893      0.000407
     -0.73928     -1.33841      7.78506         0.003764     -0.001356     -0.000408
     -0.52657     -1.04451     11.90052         0.007061     -0.001668      0.000086
     -4.46651      1.93464      9.65242         0.001303      0.003356      0.003064
      0.72540     -3.49356      7.69117         0.001019     -0.000499      0.000136
      0.84578      5.57066      6.65886         0.011997      0.007225      0.016359
      0.77324      1.10142      3.07490         0.001811     -0.002391      0.000044
      0.88040     -1.86729      9.83241         0.000762     -0.000454      0.002360
      0.87956      1.42671      6.69255         0.001010     -0.000084      0.000570
      1.47805     -4.92019      9.80412         0.001365      0.000275      0.001540
      1.92772     -1.14818      7.53202        -0.000186     -0.000024     -0.000687
      1.94915     -0.51382      4.85102        -0.000082      0.000491     -0.000227
     -2.09022      1.05670     12.22517         0.000773      0.002587      0.000929
     -5.85307     -1.32821      7.24034         0.000782     -0.002582      0.014604
     -1.75005      5.95488      7.16894        -0.000603     -0.004684     -0.012589
      3.38497      1.20157      3.38140        -0.001931     -0.002579      0.000397
      3.69554      0.89682      6.61212        -0.000713      0.000093     -0.000367
      4.54288      3.39131      6.99062         0.000166      0.002780     -0.000207
     -4.60341     -1.84005      8.14809         0.044076     -0.001379     -0.056835
     -1.87268     -0.24974      8.20129        -0.010223     -0.006492     -0.002031
     -1.86761     -0.30549     11.36276        -0.009737     -0.009380      0.000444
     -0.66374      5.03098      6.38562         0.039444     -0.001214      0.053404
     -0.60652      1.96169      6.47255        -0.000383      0.000772      0.001687
     -0.56727      1.96822      3.34194         0.002081      0.006358     -0.003323
      0.73085     -1.93574      8.22386        -0.001972      0.001544     -0.000966
      0.75634     -1.94234     11.43889        -0.004958      0.001255     -0.001611
      0.88212     -4.99706      8.30368         0.000190     -0.000200     -0.001044
      2.09081      0.23429      3.39605        -0.001283      0.002365      0.002256
      4.92836      1.87816      6.46508        -0.000035     -0.001123      0.000483
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26497007 eV

  ML energy  without entropy=     -319.26497007  ML energy(sigma->0) =     -319.26497007

      MLFF:  cpu time      0.0213: real time      0.0216
     LOOP+:  cpu time      0.0213: 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:    -14.47718   -14.07576   -13.61698     1.08429    -1.03226    -0.32057
  in kB     -28.82882   -28.02945   -27.11587     2.15917    -2.05557    -0.63836
  external pressure =      -27.99 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.99 kB
  Total+kin.   -28.829     -28.029     -27.116       2.159      -2.056      -0.638
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662         0.002232     -0.001751     -0.001321
      0.32492     -4.15455      4.77308        -0.003358     -0.002509      0.000671
      1.21645     -2.36188      4.80456        -0.000422      0.001463     -0.000545
      0.25863     -1.98177      5.16329        -0.000897      0.000396     -0.003684
      1.42944     -2.43931      3.74009         0.001979     -0.000285     -0.000028
      1.95580     -2.67757      5.53679        -0.002835      0.000253      0.001388
     -5.03586     -1.76461      9.71724         0.083962     -0.005561     -0.006894
     -4.20411     -3.37859      7.78882         0.005706      0.008225      0.006860
     -3.33760     -0.86525      7.87201        -0.011530     -0.010247      0.015417
     -1.75644      0.13194      9.79171        -0.000523     -0.001557     -0.001120
     -1.74383      1.34494      2.42577         0.000925      0.001112      0.001018
     -1.71738      1.12234      7.34569        -0.000926     -0.002972      0.001719
     -1.04263      1.89666      4.89506         0.002056     -0.000600     -0.000703
     -0.78715      3.52100      6.96736         0.006578     -0.000045      0.001551
     -0.73928     -1.33841      7.78506        -0.003364      0.000706     -0.000036
     -0.52657     -1.04451     11.90052        -0.003101      0.000293     -0.002282
     -4.46651      1.93464      9.65242         0.001415      0.002874      0.003135
      0.72540     -3.49356      7.69117         0.000372     -0.000682      0.000099
      0.84578      5.57066      6.65886        -0.013155     -0.008413     -0.017975
      0.77324      1.10142      3.07490        -0.000524      0.001414      0.000454
      0.88040     -1.86729      9.83241        -0.002492     -0.000335     -0.001424
      0.87956      1.42671      6.69255        -0.000230      0.001120      0.000952
      1.47805     -4.92019      9.80412         0.001429     -0.000402      0.000577
      1.92772     -1.14818      7.53202        -0.001094      0.000250     -0.000997
      1.94915     -0.51382      4.85102        -0.000630      0.001238      0.002667
     -2.09022      1.05670     12.22517        -0.000390     -0.002940     -0.002041
     -5.85307     -1.32821      7.24034         0.000186     -0.001127     -0.013897
     -1.75005      5.95488      7.16894         0.003697      0.007163      0.013880
      3.38497      1.20157      3.38140         0.000116     -0.000595      0.000968
      3.69554      0.89682      6.61212        -0.001106     -0.000272     -0.000581
      4.54288      3.39131      6.99062        -0.000966      0.000645     -0.002276
     -4.60341     -1.84005      8.14809        -0.047474      0.002885      0.053089
     -1.87268     -0.24974      8.20129         0.009687      0.003021      0.000356
     -1.86761     -0.30549     11.36276         0.011434      0.005147      0.000267
     -0.66374      5.03098      6.38562        -0.044642      0.004278     -0.054345
     -0.60652      1.96169      6.47255         0.000464      0.000199     -0.002738
     -0.56727      1.96822      3.34194        -0.001640     -0.002997      0.001135
      0.73085     -1.93574      8.22386         0.002870     -0.000486      0.001244
      0.75634     -1.94234     11.43889         0.009444      0.002747      0.005664
      0.88212     -4.99706      8.30368        -0.001970      0.002559      0.001794
      2.09081      0.23429      3.39605        -0.000545     -0.005442     -0.003393
      4.92836      1.87816      6.46508        -0.000738      0.001233      0.001376
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26496108 eV

  ML energy  without entropy=     -319.26496108  ML energy(sigma->0) =     -319.26496108

      MLFF:  cpu time      0.0213: real time      0.0217
     LOOP+:  cpu time      0.0213: real time      0.0217
 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:    -14.41902   -14.09647   -13.45379     1.10267    -1.03368    -0.32207
  in kB     -28.71300   -28.07071   -26.79093     2.19579    -2.05839    -0.64135
  external pressure =      -27.86 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.86 kB
  Total+kin.   -28.713     -28.071     -26.791       2.196      -2.058      -0.641
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662         0.003485     -0.002588     -0.001713
      0.32492     -4.15455      4.77308        -0.004731     -0.002583      0.000507
      1.21645     -2.36188      4.80456        -0.000398      0.001029     -0.000696
      0.25863     -1.98177      5.16329        -0.001052     -0.000437     -0.003991
      1.42944     -2.43931      3.74009         0.001602     -0.000626      0.000321
      1.95580     -2.67757      5.53679        -0.003094     -0.000193      0.001196
     -5.02586     -1.75461      9.71724         0.006016     -0.055006     -0.001313
     -4.20411     -3.37859      7.78882        -0.005776      0.010697      0.018386
     -3.33760     -0.86525      7.87201         0.010523     -0.002752     -0.009976
     -1.75644      0.13194      9.79171         0.002741      0.000907     -0.000951
     -1.74383      1.34494      2.42577         0.001904      0.001746      0.002365
     -1.71738      1.12234      7.34569         0.003326      0.003779     -0.001908
     -1.04263      1.89666      4.89506         0.000472      0.004502     -0.000888
     -0.78715      3.52100      6.96736        -0.001858      0.008575     -0.015020
     -0.73928     -1.33841      7.78506         0.001923     -0.000620     -0.000597
     -0.52657     -1.04451     11.90052         0.002644     -0.000993     -0.000920
     -4.46651      1.93464      9.65242         0.003264      0.005669      0.003140
      0.72540     -3.49356      7.69117         0.000844     -0.000173      0.000278
      0.84578      5.57066      6.65886         0.005044     -0.005769      0.005386
      0.77324      1.10142      3.07490        -0.002538      0.003124      0.000876
      0.88040     -1.86729      9.83241        -0.000993     -0.000804     -0.000315
      0.87956      1.42671      6.69255        -0.002767      0.003520      0.000330
      1.47805     -4.92019      9.80412         0.001757      0.000273      0.001897
      1.92772     -1.14818      7.53202        -0.000658      0.000280     -0.000872
      1.94915     -0.51382      4.85102        -0.001275      0.001656      0.003281
     -2.09022      1.05670     12.22517         0.000307      0.000361      0.000213
     -5.85307     -1.32821      7.24034        -0.002893     -0.007443     -0.005881
     -1.75005      5.95488      7.16894        -0.001814      0.000713      0.014793
      3.38497      1.20157      3.38140        -0.000607     -0.000576      0.001429
      3.69554      0.89682      6.61212        -0.000682      0.000303     -0.000097
      4.54288      3.39131      6.99062        -0.000009      0.000916     -0.000279
     -4.60341     -1.84005      8.14809        -0.004140      0.031957      0.010694
     -1.87268     -0.24974      8.20129        -0.006343     -0.005769      0.000247
     -1.86761     -0.30549     11.36276        -0.001761     -0.003799     -0.000512
     -0.66374      5.03098      6.38562        -0.004830      0.034540     -0.013769
     -0.60652      1.96169      6.47255         0.001297     -0.011378      0.001226
     -0.56727      1.96822      3.34194         0.000370     -0.010181     -0.002955
      0.73085     -1.93574      8.22386        -0.000509      0.000906      0.000045
      0.75634     -1.94234     11.43889         0.003324      0.004371      0.002341
      0.88212     -4.99706      8.30368        -0.001241     -0.000247     -0.000586
      2.09081      0.23429      3.39605         0.001714     -0.007775     -0.004645
      4.92836      1.87816      6.46508        -0.002586     -0.000114     -0.001067
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26510703 eV

  ML energy  without entropy=     -319.26510703  ML energy(sigma->0) =     -319.26510703

      MLFF:  cpu time      0.0211: real time      0.0215
     LOOP+:  cpu time      0.0211: real time      0.0215
 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:    -14.43464   -14.04660   -13.39752     1.07994    -1.02431    -0.32240
  in kB     -28.74412   -27.97140   -26.67887     2.15052    -2.03973    -0.64200
  external pressure =      -27.80 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.80 kB
  Total+kin.   -28.744     -27.971     -26.679       2.151      -2.040      -0.642
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662         0.000197      0.000053     -0.000681
      0.32492     -4.15455      4.77308        -0.001930     -0.002093      0.000874
      1.21645     -2.36188      4.80456        -0.000339      0.001059     -0.000467
      0.25863     -1.98177      5.16329        -0.000748      0.001039     -0.003616
      1.42944     -2.43931      3.74009         0.001746     -0.000458      0.000635
      1.95580     -2.67757      5.53679        -0.002678      0.000677      0.001583
     -5.02586     -1.77461      9.71724        -0.005047      0.054929     -0.000861
     -4.20411     -3.37859      7.78882         0.004922     -0.008382     -0.016473
     -3.33760     -0.86525      7.87201        -0.013158     -0.001376      0.010936
     -1.75644      0.13194      9.79171         0.000649     -0.000452     -0.000799
     -1.74383      1.34494      2.42577        -0.001916     -0.001384     -0.000672
     -1.71738      1.12234      7.34569        -0.002029     -0.005252      0.002860
     -1.04263      1.89666      4.89506         0.001288     -0.005129     -0.000555
     -0.78715      3.52100      6.96736         0.002632     -0.007776      0.017188
     -0.73928     -1.33841      7.78506        -0.001523     -0.000032      0.000159
     -0.52657     -1.04451     11.90052         0.001302     -0.000380     -0.001275
     -4.46651      1.93464      9.65242        -0.000513      0.000581      0.003066
      0.72540     -3.49356      7.69117         0.000546     -0.001008     -0.000042
      0.84578      5.57066      6.65886        -0.006341      0.004443     -0.007282
      0.77324      1.10142      3.07490         0.003823     -0.004108     -0.000390
      0.88040     -1.86729      9.83241        -0.000736      0.000016      0.001254
      0.87956      1.42671      6.69255         0.003563     -0.002500      0.001204
      1.47805     -4.92019      9.80412         0.001038     -0.000399      0.000224
      1.92772     -1.14818      7.53202        -0.000628     -0.000054     -0.000809
      1.94915     -0.51382      4.85102         0.000559      0.000075     -0.000840
     -2.09022      1.05670     12.22517         0.000069     -0.000737     -0.001333
     -5.85307     -1.32821      7.24034         0.003828      0.003684      0.006652
     -1.75005      5.95488      7.16894         0.004842      0.001707     -0.013456
      3.38497      1.20157      3.38140        -0.001208     -0.002608     -0.000074
      3.69554      0.89682      6.61212        -0.001134     -0.000478     -0.000847
      4.54288      3.39131      6.99062        -0.000787      0.002509     -0.002197
     -4.60341     -1.84005      8.14809         0.001143     -0.030158     -0.013303
     -1.87268     -0.24974      8.20129         0.005809      0.002295     -0.001915
     -1.86761     -0.30549     11.36276         0.003465     -0.000401      0.001196
     -0.66374      5.03098      6.38562         0.000089     -0.031180      0.011824
     -0.60652      1.96169      6.47255        -0.001224      0.012383     -0.002341
     -0.56727      1.96822      3.34194         0.000064      0.013558      0.000832
      0.73085     -1.93574      8.22386         0.001417      0.000142      0.000229
      0.75634     -1.94234     11.43889         0.001191     -0.000377      0.001703
      0.88212     -4.99706      8.30368        -0.000549      0.002614      0.001336
      2.09081      0.23429      3.39605        -0.003533      0.004680      0.003495
      4.92836      1.87816      6.46508         0.001838      0.000277      0.002976
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26510567 eV

  ML energy  without entropy=     -319.26510567  ML energy(sigma->0) =     -319.26510567

      MLFF:  cpu time      0.0214: real time      0.0218
     LOOP+:  cpu time      0.0214: real time      0.0218
 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:    -14.40841   -14.07964   -13.37278     1.09834    -1.08421    -0.08146
  in kB     -28.69189   -28.03718   -26.62960     2.18715    -2.15902    -0.16221
  external pressure =      -27.79 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.79 kB
  Total+kin.   -28.692     -28.037     -26.630       2.187      -2.159      -0.162
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662         0.000907     -0.000610     -0.002227
      0.32492     -4.15455      4.77308        -0.002868     -0.002043      0.000708
      1.21645     -2.36188      4.80456         0.000385      0.002147     -0.001029
      0.25863     -1.98177      5.16329        -0.000757      0.000241     -0.003679
      1.42944     -2.43931      3.74009         0.001883      0.000175     -0.000140
      1.95580     -2.67757      5.53679        -0.003022      0.000194      0.001411
     -5.02586     -1.76461      9.72724         0.001624      0.000708     -0.606510
     -4.20411     -3.37859      7.78882        -0.009477      0.031229      0.017570
     -3.33760     -0.86525      7.87201        -0.030546     -0.016607      0.013557
     -1.75644      0.13194      9.79171         0.002038      0.000119     -0.006015
     -1.74383      1.34494      2.42577         0.002031      0.003719      0.001629
     -1.71738      1.12234      7.34569        -0.004469     -0.009803      0.002314
     -1.04263      1.89666      4.89506         0.000839     -0.000828     -0.006815
     -0.78715      3.52100      6.96736         0.005339     -0.028994      0.020431
     -0.73928     -1.33841      7.78506        -0.004307      0.000211     -0.000086
     -0.52657     -1.04451     11.90052         0.012094     -0.002157     -0.000793
     -4.46651      1.93464      9.65242         0.001149      0.003313      0.002791
      0.72540     -3.49356      7.69117         0.000604      0.000571      0.000459
      0.84578      5.57066      6.65886         0.028848      0.010814      0.012379
      0.77324      1.10142      3.07490        -0.005390      0.007910      0.000684
      0.88040     -1.86729      9.83241         0.002009      0.000733      0.006542
      0.87956      1.42671      6.69255         0.003562     -0.003629      0.000348
      1.47805     -4.92019      9.80412         0.001923      0.000800      0.002151
      1.92772     -1.14818      7.53202        -0.000987     -0.000312     -0.000030
      1.94915     -0.51382      4.85102        -0.001453      0.000922      0.007504
     -2.09022      1.05670     12.22517         0.002052      0.003248      0.000515
     -5.85307     -1.32821      7.24034         0.021463     -0.002829      0.035336
     -1.75005      5.95488      7.16894        -0.010327      0.022631      0.040964
      3.38497      1.20157      3.38140         0.001637      0.003531      0.003024
      3.69554      0.89682      6.61212        -0.000085      0.000548      0.000138
      4.54288      3.39131      6.99062         0.003218      0.006207     -0.000466
     -4.60341     -1.84005      8.14809        -0.050783      0.011902      0.214629
     -1.87268     -0.24974      8.20129         0.016602      0.007848      0.004919
     -1.86761     -0.30549     11.36276        -0.015344     -0.011865      0.005032
     -0.66374      5.03098      6.38562         0.051969     -0.013082      0.245889
     -0.60652      1.96169      6.47255        -0.000793      0.022692      0.006913
     -0.56727      1.96822      3.34194        -0.000982     -0.019025      0.006242
      0.73085     -1.93574      8.22386         0.001655     -0.000239     -0.001984
      0.75634     -1.94234     11.43889        -0.020574     -0.004861     -0.007342
      0.88212     -4.99706      8.30368        -0.002129     -0.002026     -0.001290
      2.09081      0.23429      3.39605         0.003070     -0.020262     -0.014720
      4.92836      1.87816      6.46508        -0.002607     -0.003244     -0.000954
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26234447 eV

  ML energy  without entropy=     -319.26234447  ML energy(sigma->0) =     -319.26234447

      MLFF:  cpu time      0.0212: real time      0.0216
     LOOP+:  cpu time      0.0212: real time      0.0216
 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:    -14.44069   -14.06178   -13.43635     1.08318    -0.97415    -0.56273
  in kB     -28.75616   -28.00162   -26.75619     2.15697    -1.93984    -1.12059
  external pressure =      -27.84 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.84 kB
  Total+kin.   -28.756     -28.002     -26.756       2.157      -1.940      -1.121
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662         0.002780     -0.001927     -0.000183
      0.32492     -4.15455      4.77308        -0.003768     -0.002577      0.000669
      1.21645     -2.36188      4.80456        -0.001114     -0.000050     -0.000126
      0.25863     -1.98177      5.16329        -0.001040      0.000380     -0.003929
      1.42944     -2.43931      3.74009         0.001437     -0.001253      0.001130
      1.95580     -2.67757      5.53679        -0.002734      0.000297      0.001358
     -5.02586     -1.76461      9.70724        -0.010166      0.001157      0.603230
     -4.20411     -3.37859      7.78882         0.008637     -0.029114     -0.015460
     -3.33760     -0.86525      7.87201         0.028101      0.012636     -0.012514
     -1.75644      0.13194      9.79171         0.001374      0.000362      0.004267
     -1.74383      1.34494      2.42577        -0.002057     -0.003356      0.000075
     -1.71738      1.12234      7.34569         0.005762      0.008332     -0.001380
     -1.04263      1.89666      4.89506         0.000870      0.000293      0.005365
     -0.78715      3.52100      6.96736        -0.004485      0.029521     -0.018332
     -0.73928     -1.33841      7.78506         0.004728     -0.000860     -0.000356
     -0.52657     -1.04451     11.90052        -0.008172      0.000790     -0.001395
     -4.46651      1.93464      9.65242         0.001565      0.002899      0.003410
      0.72540     -3.49356      7.69117         0.000791     -0.001748     -0.000228
      0.84578      5.57066      6.65886        -0.029937     -0.011992     -0.014253
      0.77324      1.10142      3.07490         0.006672     -0.008902     -0.000186
      0.88040     -1.86729      9.83241        -0.003750     -0.001520     -0.005638
      0.87956      1.42671      6.69255        -0.002773      0.004651      0.001169
      1.47805     -4.92019      9.80412         0.000873     -0.000923     -0.000030
      1.92772     -1.14818      7.53202        -0.000299      0.000539     -0.001657
      1.94915     -0.51382      4.85102         0.000730      0.000803     -0.005062
     -2.09022      1.05670     12.22517        -0.001677     -0.003613     -0.001634
     -5.85307     -1.32821      7.24034        -0.020852     -0.000823     -0.035145
     -1.75005      5.95488      7.16894         0.013153     -0.019793     -0.039059
      3.38497      1.20157      3.38140        -0.003438     -0.006687     -0.001655
      3.69554      0.89682      6.61212        -0.001731     -0.000726     -0.001076
      4.54288      3.39131      6.99062        -0.004061     -0.002822     -0.002006
     -4.60341     -1.84005      8.14809         0.052571     -0.011203     -0.233460
     -1.87268     -0.24974      8.20129        -0.017203     -0.011353     -0.006604
     -1.86761     -0.30549     11.36276         0.016986      0.007577     -0.004317
     -0.66374      5.03098      6.38562        -0.051961      0.015065     -0.230698
     -0.60652      1.96169      6.47255         0.000883     -0.021574     -0.007896
     -0.56727      1.96822      3.34194         0.001486      0.022460     -0.008472
      0.73085     -1.93574      8.22386        -0.000753      0.001291      0.002278
      0.75634     -1.94234     11.43889         0.025234      0.008905      0.011448
      0.88212     -4.99706      8.30368         0.000322      0.004367      0.002035
      2.09081      0.23429      3.39605        -0.004857      0.017060      0.013451
      4.92836      1.87816      6.46508         0.001874      0.003431      0.002866
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26236964 eV

  ML energy  without entropy=     -319.26236964  ML energy(sigma->0) =     -319.26236964

      MLFF:  cpu time      0.0195: real time      0.0260
     LOOP+:  cpu time      0.0195: real time      0.0260
 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:    -14.46979   -14.22020   -13.45274     1.09899    -1.02963    -0.29949
  in kB     -28.81411   -28.31710   -26.78883     2.18845    -2.05033    -0.59639
  external pressure =      -27.97 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.97 kB
  Total+kin.   -28.814     -28.317     -26.789       2.188      -2.050      -0.596
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662         0.000420     -0.001687     -0.002293
      0.32492     -4.15455      4.77308        -0.003098     -0.001833      0.000825
      1.21645     -2.36188      4.80456        -0.000423      0.001606     -0.000672
      0.25863     -1.98177      5.16329        -0.001081      0.000111     -0.003594
      1.42944     -2.43931      3.74009         0.001630     -0.000688      0.000626
      1.95580     -2.67757      5.53679        -0.003021      0.000131      0.001415
     -5.02586     -1.76461      9.71724        -0.005935     -0.005215     -0.010128
     -4.19411     -3.37859      7.78882        -0.078964      0.016205      0.029972
     -3.33760     -0.86525      7.87201        -0.000625      0.012997      0.001323
     -1.75644      0.13194      9.79171         0.002568      0.000687      0.000854
     -1.74383      1.34494      2.42577         0.004675      0.013171      0.004931
     -1.71738      1.12234      7.34569         0.002075      0.001271     -0.001366
     -1.04263      1.89666      4.89506        -0.005138      0.004003     -0.008369
     -0.78715      3.52100      6.96736         0.000001      0.000363     -0.000031
     -0.73928     -1.33841      7.78506         0.002421      0.000405      0.000166
     -0.52657     -1.04451     11.90052         0.005654     -0.001800     -0.000147
     -4.46651      1.93464      9.65242         0.001571      0.003140      0.003129
      0.72540     -3.49356      7.69117         0.001914     -0.000488      0.001115
      0.84578      5.57066      6.65886        -0.001388     -0.000937     -0.001227
      0.77324      1.10142      3.07490         0.004019     -0.018866      0.002064
      0.88040     -1.86729      9.83241         0.000425     -0.000384      0.004262
      0.87956      1.42671      6.69255        -0.000390      0.000675      0.000591
      1.47805     -4.92019      9.80412         0.001970     -0.000048      0.004564
      1.92772     -1.14818      7.53202        -0.000134      0.000102     -0.000313
      1.94915     -0.51382      4.85102         0.000172     -0.000706      0.002787
     -2.09022      1.05670     12.22517         0.000858     -0.000243     -0.000260
     -5.85307     -1.32821      7.24034         0.007609     -0.014993      0.004926
     -1.75005      5.95488      7.16894         0.003041     -0.000982     -0.001501
      3.38497      1.20157      3.38140         0.001041     -0.001805      0.001054
      3.69554      0.89682      6.61212         0.002651      0.001172      0.000861
      4.54288      3.39131      6.99062         0.003973      0.002426      0.000735
     -4.60341     -1.84005      8.14809         0.044302     -0.050866     -0.012217
     -1.87268     -0.24974      8.20129        -0.005711     -0.005675     -0.002033
     -1.86761     -0.30549     11.36276        -0.001098     -0.000869     -0.001456
     -0.66374      5.03098      6.38562        -0.000473      0.001532      0.004221
     -0.60652      1.96169      6.47255         0.001757      0.000379      0.003636
     -0.56727      1.96822      3.34194         0.040271      0.042551     -0.011291
      0.73085     -1.93574      8.22386        -0.001813      0.000482     -0.002657
      0.75634     -1.94234     11.43889        -0.007169      0.000922     -0.004400
      0.88212     -4.99706      8.30368        -0.003207      0.001190     -0.002168
      2.09081      0.23429      3.39605        -0.007194      0.002775     -0.001754
      4.92836      1.87816      6.46508        -0.008154     -0.000210     -0.006178
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26498490 eV

  ML energy  without entropy=     -319.26498490  ML energy(sigma->0) =     -319.26498490

      MLFF:  cpu time      0.0215: real time      0.0219
     LOOP+:  cpu time      0.0215: real time      0.0219
 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:    -14.38507   -13.92100   -13.39453     1.08407    -1.02762    -0.34338
  in kB     -28.64539   -27.72129   -26.67292     2.15874    -2.04633    -0.68379
  external pressure =      -27.68 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.68 kB
  Total+kin.   -28.645     -27.721     -26.673       2.159      -2.046      -0.684
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662         0.003260     -0.000847     -0.000096
      0.32492     -4.15455      4.77308        -0.003554     -0.002794      0.000560
      1.21645     -2.36188      4.80456        -0.000307      0.000475     -0.000490
      0.25863     -1.98177      5.16329        -0.000720      0.000507     -0.004007
      1.42944     -2.43931      3.74009         0.001726     -0.000395      0.000327
      1.95580     -2.67757      5.53679        -0.002745      0.000361      0.001368
     -5.02586     -1.76461      9.71724         0.006452      0.005483      0.007994
     -4.21411     -3.37859      7.78882         0.076750     -0.014170     -0.027554
     -3.33760     -0.86525      7.87201        -0.002082     -0.016993     -0.000344
     -1.75644      0.13194      9.79171         0.000828     -0.000209     -0.002617
     -1.74383      1.34494      2.42577        -0.004680     -0.012958     -0.003250
     -1.71738      1.12234      7.34569        -0.000788     -0.002751      0.002300
     -1.04263      1.89666      4.89506         0.006875     -0.004583      0.006889
     -0.78715      3.52100      6.96736         0.000769      0.000440      0.001977
     -0.73928     -1.33841      7.78506        -0.002016     -0.001045     -0.000607
     -0.52657     -1.04451     11.90052        -0.001682      0.000429     -0.002041
     -4.46651      1.93464      9.65242         0.001168      0.003089      0.003060
      0.72540     -3.49356      7.69117        -0.000509     -0.000692     -0.000864
      0.84578      5.57066      6.65886         0.000120     -0.000296     -0.000661
      0.77324      1.10142      3.07490        -0.002786      0.017806     -0.001579
      0.88040     -1.86729      9.83241        -0.002156     -0.000409     -0.003335
      0.87956      1.42671      6.69255         0.001168      0.000340      0.000926
      1.47805     -4.92019      9.80412         0.000829     -0.000080     -0.002429
      1.92772     -1.14818      7.53202        -0.001151      0.000123     -0.001363
      1.94915     -0.51382      4.85102        -0.000897      0.002444     -0.000333
     -2.09022      1.05670     12.22517        -0.000474     -0.000113     -0.000849
     -5.85307     -1.32821      7.24034        -0.006708      0.011426     -0.004217
     -1.75005      5.95488      7.16894         0.000012      0.003468      0.002794
      3.38497      1.20157      3.38140        -0.002854     -0.001359      0.000317
      3.69554      0.89682      6.61212        -0.004435     -0.001346     -0.001798
      4.54288      3.39131      6.99062        -0.004817      0.000977     -0.003235
     -4.60341     -1.84005      8.14809        -0.046253      0.052259      0.008394
     -1.87268     -0.24974      8.20129         0.005195      0.002163      0.000355
     -1.86761     -0.30549     11.36276         0.002750     -0.003396      0.002163
     -0.66374      5.03098      6.38562        -0.003911      0.001523     -0.004818
     -0.60652      1.96169      6.47255        -0.001643      0.000703     -0.004586
     -0.56727      1.96822      3.34194        -0.039200     -0.038712      0.008958
      0.73085     -1.93574      8.22386         0.002721      0.000571      0.002921
      0.75634     -1.94234     11.43889         0.011666      0.003073      0.008432
      0.88212     -4.99706      8.30368         0.001402      0.001171      0.002897
      2.09081      0.23429      3.39605         0.005453     -0.005926      0.000574
      4.92836      1.87816      6.46508         0.007227      0.000243      0.007868
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26499857 eV

  ML energy  without entropy=     -319.26499857  ML energy(sigma->0) =     -319.26499857

      MLFF:  cpu time      0.0213: real time      0.0217
     LOOP+:  cpu time      0.0213: real time      0.0217
 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:    -14.42521   -14.03232   -13.42946     0.88714    -0.83732    -0.32321
  in kB     -28.72534   -27.94296   -26.74246     1.76659    -1.66737    -0.64362
  external pressure =      -27.80 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.80 kB
  Total+kin.   -28.725     -27.943     -26.742       1.767      -1.667      -0.644
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662         0.002253     -0.002536      0.000539
      0.32492     -4.15455      4.77308        -0.003022     -0.002689      0.000532
      1.21645     -2.36188      4.80456        -0.000492     -0.000566      0.000070
      0.25863     -1.98177      5.16329        -0.000913      0.000274     -0.003967
      1.42944     -2.43931      3.74009         0.001629     -0.000857      0.000401
      1.95580     -2.67757      5.53679        -0.003122      0.000218      0.001254
     -5.02586     -1.76461      9.71724        -0.006822      0.009618      0.029172
     -4.20411     -3.36859      7.78882         0.018404     -0.548173      0.005733
     -3.33760     -0.86525      7.87201         0.021440      0.032526      0.004815
     -1.75644      0.13194      9.79171         0.004790      0.002440      0.003216
     -1.74383      1.34494      2.42577         0.027681      0.019814      0.011598
     -1.71738      1.12234      7.34569         0.006020      0.005298     -0.005247
     -1.04263      1.89666      4.89506         0.006907      0.008384     -0.028872
     -0.78715      3.52100      6.96736         0.000398     -0.004265      0.001089
     -0.73928     -1.33841      7.78506         0.005425     -0.001455     -0.001187
     -0.52657     -1.04451     11.90052        -0.002635     -0.000144     -0.001172
     -4.46651      1.93464      9.65242         0.001051      0.003329      0.003171
      0.72540     -3.49356      7.69117         0.000697     -0.001393      0.000128
      0.84578      5.57066      6.65886         0.001320      0.000101      0.002139
      0.77324      1.10142      3.07490        -0.024409      0.036499     -0.004760
      0.88040     -1.86729      9.83241        -0.002291     -0.001511     -0.003475
      0.87956      1.42671      6.69255        -0.001605      0.001323     -0.002144
      1.47805     -4.92019      9.80412         0.002027     -0.001422      0.005255
      1.92772     -1.14818      7.53202        -0.000298      0.000710     -0.001921
      1.94915     -0.51382      4.85102        -0.002477      0.005230     -0.002507
     -2.09022      1.05670     12.22517        -0.000254      0.000527      0.000447
     -5.85307     -1.32821      7.24034        -0.027973      0.013917     -0.009939
     -1.75005      5.95488      7.16894        -0.003275      0.007309      0.006960
      3.38497      1.20157      3.38140        -0.006239     -0.002293      0.000821
      3.69554      0.89682      6.61212         0.003875      0.000708      0.000483
      4.54288      3.39131      6.99062        -0.000051     -0.004730     -0.001152
     -4.60341     -1.84005      8.14809        -0.051700      0.225058      0.042278
     -1.87268     -0.24974      8.20129        -0.022175     -0.010473     -0.003474
     -1.86761     -0.30549     11.36276         0.000701     -0.003791     -0.002409
     -0.66374      5.03098      6.38562        -0.004293      0.003720     -0.018206
     -0.60652      1.96169      6.47255         0.002133      0.002694      0.016643
     -0.56727      1.96822      3.34194         0.037470      0.195136     -0.048569
      0.73085     -1.93574      8.22386        -0.001525      0.001732      0.001800
      0.75634     -1.94234     11.43889         0.019101      0.011623      0.011747
      0.88212     -4.99706      8.30368         0.000933      0.002024     -0.001627
      2.09081      0.23429      3.39605         0.019249     -0.012104      0.001655
      4.92836      1.87816      6.46508        -0.017933      0.008193     -0.011316
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26264662 eV

  ML energy  without entropy=     -319.26264662  ML energy(sigma->0) =     -319.26264662

      MLFF:  cpu time      0.0213: real time      0.0216
     LOOP+:  cpu time      0.0213: real time      0.0216
 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:    -14.42400   -14.07548   -13.41440     1.29477    -1.22105    -0.32336
  in kB     -28.72293   -28.02892   -26.71248     2.57832    -2.43152    -0.64391
  external pressure =      -27.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.82 kB
  Total+kin.   -28.723     -28.029     -26.712       2.578      -2.432      -0.644
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662         0.001425      0.000002     -0.002934
      0.32492     -4.15455      4.77308        -0.003630     -0.001946      0.000849
      1.21645     -2.36188      4.80456        -0.000241      0.002661     -0.001235
      0.25863     -1.98177      5.16329        -0.000886      0.000347     -0.003641
      1.42944     -2.43931      3.74009         0.001725     -0.000222      0.000555
      1.95580     -2.67757      5.53679        -0.002643      0.000273      0.001529
     -5.02586     -1.76461      9.71724         0.007272     -0.009457     -0.031171
     -4.20411     -3.38859      7.78882        -0.011982      0.549931     -0.011792
     -3.33760     -0.86525      7.87201        -0.023735     -0.036035     -0.003785
     -1.75644      0.13194      9.79171        -0.001358     -0.001954     -0.004943
     -1.74383      1.34494      2.42577        -0.028013     -0.019575     -0.010010
     -1.71738      1.12234      7.34569        -0.004725     -0.006777      0.006184
     -1.04263      1.89666      4.89506        -0.005208     -0.008886      0.027541
     -0.78715      3.52100      6.96736         0.000378      0.005073      0.000885
     -0.73928     -1.33841      7.78506        -0.004993      0.000780      0.000742
     -0.52657     -1.04451     11.90052         0.006587     -0.001234     -0.001014
     -4.46651      1.93464      9.65242         0.001671      0.002926      0.003041
      0.72540     -3.49356      7.69117         0.000689      0.000213      0.000111
      0.84578      5.57066      6.65886        -0.002568     -0.001342     -0.004012
      0.77324      1.10142      3.07490         0.026144     -0.038079      0.005320
      0.88040     -1.86729      9.83241         0.000563      0.000704      0.004405
      0.87956      1.42671      6.69255         0.002408     -0.000300      0.003679
      1.47805     -4.92019      9.80412         0.000774      0.001312     -0.003124
      1.92772     -1.14818      7.53202        -0.000985     -0.000484      0.000241
      1.94915     -0.51382      4.85102         0.001766     -0.003519      0.004977
     -2.09022      1.05670     12.22517         0.000640     -0.000881     -0.001558
     -5.85307     -1.32821      7.24034         0.028637     -0.017637      0.010608
     -1.75005      5.95488      7.16894         0.006331     -0.004818     -0.005665
      3.38497      1.20157      3.38140         0.004451     -0.000855      0.000551
      3.69554      0.89682      6.61212        -0.005680     -0.000875     -0.001422
      4.54288      3.39131      6.99062        -0.000757      0.008129     -0.001338
     -4.60341     -1.84005      8.14809         0.044891     -0.209606     -0.042456
     -1.87268     -0.24974      8.20129         0.021515      0.006959      0.001769
     -1.86761     -0.30549     11.36276         0.000942     -0.000475      0.003100
     -0.66374      5.03098      6.38562        -0.000134     -0.000668      0.017535
     -0.60652      1.96169      6.47255        -0.002067     -0.001616     -0.017685
     -0.56727      1.96822      3.34194        -0.040387     -0.204906      0.050761
      0.73085     -1.93574      8.22386         0.002413     -0.000667     -0.001526
      0.75634     -1.94234     11.43889        -0.014513     -0.007542     -0.007662
      0.88212     -4.99706      8.30368        -0.002735      0.000326      0.002372
      2.09081      0.23429      3.39605        -0.021082      0.008977     -0.002854
      4.92836      1.87816      6.46508         0.017101     -0.008256      0.013073
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26262530 eV

  ML energy  without entropy=     -319.26262530  ML energy(sigma->0) =     -319.26262530

      MLFF:  cpu time      0.0195: real time      0.0239
     LOOP+:  cpu time      0.0195: real time      0.0239
 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:    -14.41727   -13.90449   -13.36014     1.09115    -1.03338    -0.37042
  in kB     -28.70952   -27.68841   -26.60443     2.17284    -2.05780    -0.73763
  external pressure =      -27.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.67 kB
  Total+kin.   -28.710     -27.688     -26.604       2.173      -2.058      -0.738
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662        -0.000380      0.000070     -0.001701
      0.32492     -4.15455      4.77308        -0.003248     -0.002719      0.000407
      1.21645     -2.36188      4.80456        -0.000140      0.001383     -0.001047
      0.25863     -1.98177      5.16329        -0.000705      0.000488     -0.003810
      1.42944     -2.43931      3.74009         0.001821     -0.000347      0.000448
      1.95580     -2.67757      5.53679        -0.002773      0.000309      0.001384
     -5.02586     -1.76461      9.71724        -0.005630      0.017690      0.015515
     -4.20411     -3.37859      7.79882         0.028303      0.010190     -0.087920
     -3.33760     -0.86525      7.87201        -0.002797     -0.005138     -0.004937
     -1.75644      0.13194      9.79171         0.002214      0.000157     -0.000813
     -1.74383      1.34494      2.42577         0.006211      0.008947     -0.003944
     -1.71738      1.12234      7.34569        -0.000260     -0.002370      0.004110
     -1.04263      1.89666      4.89506        -0.003692     -0.016492      0.016483
     -0.78715      3.52100      6.96736         0.000342      0.000719      0.003808
     -0.73928     -1.33841      7.78506         0.000649     -0.001138     -0.000101
     -0.52657     -1.04451     11.90052         0.003749     -0.000964     -0.000789
     -4.46651      1.93464      9.65242         0.001074      0.003360      0.003176
      0.72540     -3.49356      7.69117         0.000553     -0.000518      0.000533
      0.84578      5.57066      6.65886         0.002249      0.000714      0.000644
      0.77324      1.10142      3.07490         0.000401     -0.000316     -0.005039
      0.88040     -1.86729      9.83241         0.000038     -0.000937      0.001648
      0.87956      1.42671      6.69255         0.003478     -0.001143      0.002546
      1.47805     -4.92019      9.80412         0.002525      0.000708      0.002199
      1.92772     -1.14818      7.53202        -0.000269     -0.000617      0.000100
      1.94915     -0.51382      4.85102        -0.000366      0.000228      0.001593
     -2.09022      1.05670     12.22517         0.000718      0.000588      0.000123
     -5.85307     -1.32821      7.24034         0.008927     -0.011371     -0.003319
     -1.75005      5.95488      7.16894         0.000683      0.002511      0.003855
      3.38497      1.20157      3.38140         0.000051     -0.000757      0.001166
      3.69554      0.89682      6.61212         0.000755      0.000308     -0.000186
      4.54288      3.39131      6.99062         0.001288      0.002018     -0.001626
     -4.60341     -1.84005      8.14809        -0.012726      0.047796      0.041083
     -1.87268     -0.24974      8.20129        -0.000588     -0.000014     -0.001926
     -1.86761     -0.30549     11.36276        -0.002018     -0.003402     -0.000296
     -0.66374      5.03098      6.38562        -0.005462      0.000438     -0.012646
     -0.60652      1.96169      6.47255        -0.003874      0.000865     -0.013363
     -0.56727      1.96822      3.34194        -0.010537     -0.051633      0.046527
      0.73085     -1.93574      8.22386         0.000025      0.001117     -0.001137
      0.75634     -1.94234     11.43889        -0.002437      0.002695      0.000844
      0.88212     -4.99706      8.30368        -0.001723      0.000537     -0.001066
      2.09081      0.23429      3.39605        -0.002206     -0.002393     -0.002494
      4.92836      1.87816      6.46508        -0.004225     -0.001568     -0.000036
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26494579 eV

  ML energy  without entropy=     -319.26494579  ML energy(sigma->0) =     -319.26494579

      MLFF:  cpu time      0.0212: real time      0.0215
     LOOP+:  cpu time      0.0212: real time      0.0215
 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:    -14.43576   -14.23650   -13.48912     1.09198    -1.02404    -0.27314
  in kB     -28.74634   -28.34955   -26.86127     2.17450    -2.03921    -0.54391
  external pressure =      -27.99 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.99 kB
  Total+kin.   -28.746     -28.350     -26.861       2.175      -2.039      -0.544
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662         0.004045     -0.002595     -0.000681
      0.32492     -4.15455      4.77308        -0.003403     -0.001912      0.000974
      1.21645     -2.36188      4.80456        -0.000593      0.000695     -0.000115
      0.25863     -1.98177      5.16329        -0.001096      0.000132     -0.003793
      1.42944     -2.43931      3.74009         0.001534     -0.000731      0.000507
      1.95580     -2.67757      5.53679        -0.002991      0.000183      0.001399
     -5.02586     -1.76461      9.71724         0.005990     -0.017169     -0.017524
     -4.20411     -3.37859      7.77882        -0.029225     -0.007324      0.091090
     -3.33760     -0.86525      7.87201         0.000111      0.001053      0.005949
     -1.75644      0.13194      9.79171         0.001189      0.000308     -0.000954
     -1.74383      1.34494      2.42577        -0.006219     -0.008573      0.005714
     -1.71738      1.12234      7.34569         0.001546      0.000865     -0.003154
     -1.04263      1.89666      4.89506         0.005290      0.015650     -0.017776
     -0.78715      3.52100      6.96736         0.000423      0.000095     -0.001834
     -0.73928     -1.33841      7.78506        -0.000260      0.000483     -0.000333
     -0.52657     -1.04451     11.90052         0.000218     -0.000412     -0.001402
     -4.46651      1.93464      9.65242         0.001665      0.002871      0.003015
      0.72540     -3.49356      7.69117         0.000838     -0.000662     -0.000292
      0.84578      5.57066      6.65886        -0.003502     -0.001940     -0.002531
      0.77324      1.10142      3.07490         0.000850     -0.000631      0.005532
      0.88040     -1.86729      9.83241        -0.001776      0.000150     -0.000708
      0.87956      1.42671      6.69255        -0.002668      0.002150     -0.001017
      1.47805     -4.92019      9.80412         0.000257     -0.000848     -0.000057
      1.92772     -1.14818      7.53202        -0.001019      0.000843     -0.001782
      1.94915     -0.51382      4.85102        -0.000356      0.001517      0.000860
     -2.09022      1.05670     12.22517        -0.000335     -0.000943     -0.001235
     -5.85307     -1.32821      7.24034        -0.007999      0.007614      0.004151
     -1.75005      5.95488      7.16894         0.002369     -0.000009     -0.002548
      3.38497      1.20157      3.38140        -0.001873     -0.002397      0.000210
      3.69554      0.89682      6.61212        -0.002547     -0.000479     -0.000753
      4.54288      3.39131      6.99062        -0.002092      0.001389     -0.000832
     -4.60341     -1.84005      8.14809         0.010260     -0.046619     -0.045631
     -1.87268     -0.24974      8.20129         0.000078     -0.003444      0.000239
     -1.86761     -0.30549     11.36276         0.003656     -0.000856      0.001017
     -0.66374      5.03098      6.38562         0.001055      0.002580      0.012000
     -0.60652      1.96169      6.47255         0.003948      0.000225      0.012345
     -0.56727      1.96822      3.34194         0.011042      0.054883     -0.049427
      0.73085     -1.93574      8.22386         0.000893     -0.000069      0.001412
      0.75634     -1.94234     11.43889         0.006951      0.001297      0.003162
      0.88212     -4.99706      8.30368        -0.000050      0.001830      0.001812
      2.09081      0.23429      3.39605         0.000475     -0.000800      0.001306
      4.92836      1.87816      6.46508         0.003324      0.001602      0.001686
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26492119 eV

  ML energy  without entropy=     -319.26492119  ML energy(sigma->0) =     -319.26492119

      MLFF:  cpu time      0.0212: real time      0.0216
     LOOP+:  cpu time      0.0212: real time      0.0216
 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:    -14.30617   -14.12274   -13.43114     1.07034    -0.94204    -0.17511
  in kB     -28.48829   -28.12302   -26.74582     2.13139    -1.87591    -0.34871
  external pressure =      -27.79 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.79 kB
  Total+kin.   -28.488     -28.123     -26.746       2.131      -1.876      -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)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662        -0.000493     -0.001630     -0.000077
      0.32492     -4.15455      4.77308        -0.001534     -0.001570      0.001057
      1.21645     -2.36188      4.80456        -0.000207      0.000931      0.000056
      0.25863     -1.98177      5.16329        -0.001174      0.000746     -0.003220
      1.42944     -2.43931      3.74009         0.001535     -0.000501      0.000718
      1.95580     -2.67757      5.53679        -0.002935      0.000404      0.001533
     -5.02586     -1.76461      9.71724         0.010498      0.011939     -0.030312
     -4.20411     -3.37859      7.78882         0.000320      0.023802     -0.000405
     -3.32760     -0.86525      7.87201        -0.475747     -0.242282     -0.013133
     -1.75644      0.13194      9.79171         0.010651      0.007454      0.024939
     -1.74383      1.34494      2.42577         0.001233      0.002365      0.001093
     -1.71738      1.12234      7.34569         0.017969      0.025064     -0.009410
     -1.04263      1.89666      4.89506         0.001834      0.002767     -0.006699
     -0.78715      3.52100      6.96736         0.001019      0.007478     -0.002526
     -0.73928     -1.33841      7.78506         0.043537     -0.010070      0.002131
     -0.52657     -1.04451     11.90052         0.009899     -0.003618      0.002094
     -4.46651      1.93464      9.65242        -0.000137      0.002004      0.002973
      0.72540     -3.49356      7.69117         0.002875     -0.005153      0.000346
      0.84578      5.57066      6.65886        -0.004794     -0.002782     -0.000995
      0.77324      1.10142      3.07490        -0.000520      0.001613     -0.000297
      0.88040     -1.86729      9.83241         0.004430     -0.001080      0.010869
      0.87956      1.42671      6.69255         0.004537      0.001362     -0.000647
      1.47805     -4.92019      9.80412         0.001680      0.000095      0.001928
      1.92772     -1.14818      7.53202         0.005086      0.000628     -0.001212
      1.94915     -0.51382      4.85102        -0.000003      0.000559      0.000320
     -2.09022      1.05670     12.22517        -0.000303      0.000547      0.002407
     -5.85307     -1.32821      7.24034         0.040603      0.010053      0.014712
     -1.75005      5.95488      7.16894         0.002278     -0.000099     -0.003001
      3.38497      1.20157      3.38140        -0.001372     -0.002197      0.000646
      3.69554      0.89682      6.61212        -0.000041      0.000453     -0.000426
      4.54288      3.39131      6.99062         0.003077      0.006586     -0.000062
     -4.60341     -1.84005      8.14809         0.155623      0.098531     -0.030502
     -1.87268     -0.24974      8.20129         0.210951      0.074140      0.040170
     -1.86761     -0.30549     11.36276         0.002472      0.003103     -0.014677
     -0.66374      5.03098      6.38562         0.003800      0.000678      0.015254
     -0.60652      1.96169      6.47255        -0.009289     -0.009896      0.010217
     -0.56727      1.96822      3.34194        -0.000932     -0.008362      0.002971
      0.73085     -1.93574      8.22386        -0.017664      0.009824     -0.007733
      0.75634     -1.94234     11.43889        -0.015623     -0.003276     -0.010407
      0.88212     -4.99706      8.30368        -0.000833      0.002888     -0.001321
      2.09081      0.23429      3.39605        -0.000724     -0.000953      0.001032
      4.92836      1.87816      6.46508        -0.001586     -0.002544     -0.000403
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26299977 eV

  ML energy  without entropy=     -319.26299977  ML energy(sigma->0) =     -319.26299977

      MLFF:  cpu time      0.0193: real time      0.0273
     LOOP+:  cpu time      0.0193: real time      0.0273
 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:    -14.52718   -14.00773   -13.41434     1.12685    -1.11535    -0.46646
  in kB     -28.92839   -27.89398   -26.71237     2.24392    -2.22104    -0.92888
  external pressure =      -27.84 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.84 kB
  Total+kin.   -28.928     -27.894     -26.712       2.244      -2.221      -0.929
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662         0.004145     -0.000913     -0.002292
      0.32492     -4.15455      4.77308        -0.005117     -0.003067      0.000332
      1.21645     -2.36188      4.80456        -0.000533      0.001155     -0.001210
      0.25863     -1.98177      5.16329        -0.000620     -0.000121     -0.004388
      1.42944     -2.43931      3.74009         0.001824     -0.000576      0.000238
      1.95580     -2.67757      5.53679        -0.002831      0.000087      0.001244
     -5.02586     -1.76461      9.71724        -0.009945     -0.011742      0.028342
     -4.20411     -3.37859      7.78882        -0.001142     -0.021374      0.002506
     -3.34760     -0.86525      7.87201         0.468245      0.239208      0.009035
     -1.75644      0.13194      9.79171        -0.007282     -0.006925     -0.026594
     -1.74383      1.34494      2.42577        -0.001254     -0.001998      0.000603
     -1.71738      1.12234      7.34569        -0.016613     -0.026275      0.010278
     -1.04263      1.89666      4.89506        -0.000110     -0.003372      0.005268
     -0.78715      3.52100      6.96736        -0.000253     -0.006704      0.004500
     -0.73928     -1.33841      7.78506        -0.042367      0.009237     -0.002608
     -0.52657     -1.04451     11.90052        -0.005957      0.002257     -0.004315
     -4.46651      1.93464      9.65242         0.002841      0.004244      0.003238
      0.72540     -3.49356      7.69117        -0.001482      0.003973     -0.000117
      0.84578      5.57066      6.65886         0.003544      0.001552     -0.000861
      0.77324      1.10142      3.07490         0.001789     -0.002578      0.000797
      0.88040     -1.86729      9.83241        -0.006137      0.000269     -0.009919
      0.87956      1.42671      6.69255        -0.003735     -0.000327      0.002149
      1.47805     -4.92019      9.80412         0.001119     -0.000228      0.000192
      1.92772     -1.14818      7.53202        -0.006376     -0.000404     -0.000482
      1.94915     -0.51382      4.85102        -0.000716      0.001165      0.002147
     -2.09022      1.05670     12.22517         0.000691     -0.000909     -0.003541
     -5.85307     -1.32821      7.24034        -0.040380     -0.013991     -0.014201
     -1.75005      5.95488      7.16894         0.000782      0.002577      0.004291
      3.38497      1.20157      3.38140        -0.000429     -0.000960      0.000725
      3.69554      0.89682      6.61212        -0.001773     -0.000631     -0.000521
      4.54288      3.39131      6.99062        -0.003918     -0.003205     -0.002429
     -4.60341     -1.84005      8.14809        -0.165603     -0.104250      0.028664
     -1.87268     -0.24974      8.20129        -0.199593     -0.071408     -0.038688
     -1.86761     -0.30549     11.36276        -0.000799     -0.007379      0.015425
     -0.66374      5.03098      6.38562        -0.008217      0.002357     -0.015928
     -0.60652      1.96169      6.47255         0.009363      0.010960     -0.011249
     -0.56727      1.96822      3.34194         0.001403      0.011804     -0.005138
      0.73085     -1.93574      8.22386         0.018464     -0.008708      0.008019
      0.75634     -1.94234     11.43889         0.020290      0.007324      0.014503
      0.88212     -4.99706      8.30368        -0.000965     -0.000501      0.002070
      2.09081      0.23429      3.39605        -0.001096     -0.002186     -0.002225
      4.92836      1.87816      6.46508         0.000744      0.002565      0.002142
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26304242 eV

  ML energy  without entropy=     -319.26304242  ML energy(sigma->0) =     -319.26304242

      MLFF:  cpu time      0.0250: real time      0.0254
     LOOP+:  cpu time      0.0250: real time      0.0254
 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:    -14.45416   -14.16162   -13.41481     1.03806    -0.98601    -0.23557
  in kB     -28.78298   -28.20045   -26.71329     2.06712    -1.96348    -0.46909
  external pressure =      -27.90 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.90 kB
  Total+kin.   -28.783     -28.200     -26.713       2.067      -1.963      -0.469
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662         0.001098     -0.000631     -0.001092
      0.32492     -4.15455      4.77308        -0.003765     -0.000672      0.000343
      1.21645     -2.36188      4.80456        -0.000973     -0.000696     -0.000685
      0.25863     -1.98177      5.16329        -0.000949     -0.000255     -0.003792
      1.42944     -2.43931      3.74009         0.001257     -0.001330      0.000562
      1.95580     -2.67757      5.53679        -0.003184     -0.000310      0.001196
     -5.02586     -1.76461      9.71724         0.008496     -0.000506     -0.015690
     -4.20411     -3.37859      7.78882         0.014384      0.035152     -0.002054
     -3.33760     -0.85525      7.87201        -0.240384     -0.200770      0.006112
     -1.75644      0.13194      9.79171         0.011985     -0.000825      0.016567
     -1.74383      1.34494      2.42577         0.003311      0.003958      0.001924
     -1.71738      1.12234      7.34569         0.026392      0.020415     -0.010533
     -1.04263      1.89666      4.89506         0.002644      0.003131     -0.008670
     -0.78715      3.52100      6.96736         0.001468      0.006194     -0.001403
     -0.73928     -1.33841      7.78506        -0.001731     -0.007329     -0.000315
     -0.52657     -1.04451     11.90052         0.004794     -0.002261      0.000505
     -4.46651      1.93464      9.65242         0.003131      0.004940      0.003450
      0.72540     -3.49356      7.69117         0.000642     -0.000477      0.000511
      0.84578      5.57066      6.65886        -0.002768     -0.002300     -0.001253
      0.77324      1.10142      3.07490        -0.001674      0.003291     -0.000361
      0.88040     -1.86729      9.83241         0.000037     -0.000596      0.001671
      0.87956      1.42671      6.69255         0.004869      0.000936     -0.000799
      1.47805     -4.92019      9.80412         0.001481      0.000294      0.001534
      1.92772     -1.14818      7.53202        -0.001029     -0.000270     -0.000528
      1.94915     -0.51382      4.85102        -0.000354      0.001133      0.000719
     -2.09022      1.05670     12.22517        -0.000486      0.000576      0.001332
     -5.85307     -1.32821      7.24034         0.012416     -0.004348      0.004026
     -1.75005      5.95488      7.16894         0.001786      0.000823     -0.001113
      3.38497      1.20157      3.38140        -0.001513     -0.001400      0.000771
      3.69554      0.89682      6.61212        -0.000442      0.000298     -0.000453
      4.54288      3.39131      6.99062         0.000783      0.002674     -0.001012
     -4.60341     -1.84005      8.14809         0.098067      0.106525     -0.023852
     -1.87268     -0.24974      8.20129         0.074482      0.057221      0.015953
     -1.86761     -0.30549     11.36276         0.002367      0.001450     -0.007564
     -0.66374      5.03098      6.38562         0.000407      0.000726      0.009406
     -0.60652      1.96169      6.47255        -0.009118     -0.008046      0.010591
     -0.56727      1.96822      3.34194        -0.001896     -0.014715      0.005671
      0.73085     -1.93574      8.22386         0.000048      0.000744      0.000173
      0.75634     -1.94234     11.43889        -0.003859      0.001070     -0.001148
      0.88212     -4.99706      8.30368        -0.000277      0.000099     -0.000616
      2.09081      0.23429      3.39605         0.000661     -0.002684      0.000483
      4.92836      1.87816      6.46508        -0.002602     -0.001234     -0.000567
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26436487 eV

  ML energy  without entropy=     -319.26436487  ML energy(sigma->0) =     -319.26436487

      MLFF:  cpu time      0.0289: real time      0.0319
     LOOP+:  cpu time      0.0289: real time      0.0319
 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:    -14.38998   -13.98053   -13.43210     1.14745    -1.07211    -0.40926
  in kB     -28.65518   -27.83982   -26.74773     2.28495    -2.13492    -0.81496
  external pressure =      -27.75 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.75 kB
  Total+kin.   -28.655     -27.840     -26.748       2.285      -2.135      -0.815
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662         0.002579     -0.001890     -0.001302
      0.32492     -4.15455      4.77308        -0.002925     -0.003930      0.001049
      1.21645     -2.36188      4.80456         0.000227      0.002760     -0.000475
      0.25863     -1.98177      5.16329        -0.000847      0.000889     -0.003810
      1.42944     -2.43931      3.74009         0.002101      0.000251      0.000386
      1.95580     -2.67757      5.53679        -0.002577      0.000792      0.001582
     -5.02586     -1.76461      9.71724        -0.008024      0.000871      0.013564
     -4.20411     -3.37859      7.78882        -0.015609     -0.033423      0.004137
     -3.33760     -0.87525      7.87201         0.240982      0.199221     -0.006468
     -1.75644      0.13194      9.79171        -0.008533      0.001206     -0.018306
     -1.74383      1.34494      2.42577        -0.003350     -0.003605     -0.000236
     -1.71738      1.12234      7.34569        -0.024756     -0.021593      0.011340
     -1.04263      1.89666      4.89506        -0.000928     -0.003735      0.007258
     -0.78715      3.52100      6.96736        -0.000700     -0.005392      0.003357
     -0.73928     -1.33841      7.78506         0.002008      0.006694     -0.000138
     -0.52657     -1.04451     11.90052        -0.000830      0.000889     -0.002702
     -4.46651      1.93464      9.65242        -0.000368      0.001311      0.002761
      0.72540     -3.49356      7.69117         0.000745     -0.000677     -0.000272
      0.84578      5.57066      6.65886         0.001513      0.001073     -0.000636
      0.77324      1.10142      3.07490         0.002958     -0.004285      0.000860
      0.88040     -1.86729      9.83241        -0.001777     -0.000196     -0.000751
      0.87956      1.42671      6.69255        -0.004072      0.000080      0.002325
      1.47805     -4.92019      9.80412         0.001312     -0.000415      0.000582
      1.92772     -1.14818      7.53202        -0.000280      0.000490     -0.001148
      1.94915     -0.51382      4.85102        -0.000356      0.000591      0.001754
     -2.09022      1.05670     12.22517         0.000879     -0.000940     -0.002463
     -5.85307     -1.32821      7.24034        -0.011457      0.000685     -0.003255
     -1.75005      5.95488      7.16894         0.001281      0.001647      0.002402
      3.38497      1.20157      3.38140        -0.000285     -0.001755      0.000597
      3.69554      0.89682      6.61212        -0.001382     -0.000479     -0.000493
      4.54288      3.39131      6.99062        -0.001619      0.000749     -0.001484
     -4.60341     -1.84005      8.14809        -0.105711     -0.107108      0.021126
     -1.87268     -0.24974      8.20129        -0.073369     -0.061008     -0.017253
     -1.86761     -0.30549     11.36276        -0.000728     -0.005733      0.008335
     -0.66374      5.03098      6.38562        -0.004818      0.002318     -0.010036
     -0.60652      1.96169      6.47255         0.009211      0.009113     -0.011669
     -0.56727      1.96822      3.34194         0.002375      0.018287     -0.007880
      0.73085     -1.93574      8.22386         0.000927      0.000276      0.000127
      0.75634     -1.94234     11.43889         0.008438      0.002934      0.005217
      0.88212     -4.99706      8.30368        -0.001520      0.002254      0.001371
      2.09081      0.23429      3.39605        -0.002507     -0.000436     -0.001673
      4.92836      1.87816      6.46508         0.001793      0.001220      0.002324
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26439710 eV

  ML energy  without entropy=     -319.26439710  ML energy(sigma->0) =     -319.26439710

      MLFF:  cpu time      0.0332: real time      0.0335
     LOOP+:  cpu time      0.0332: real time      0.0335
 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:    -14.31917   -14.04604   -13.38075     1.16075    -1.02563    -0.32058
  in kB     -28.51418   -27.97029   -26.64548     2.31143    -2.04236    -0.63838
  external pressure =      -27.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.71 kB
  Total+kin.   -28.514     -27.970     -26.645       2.311      -2.042      -0.638
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662         0.002012     -0.001459     -0.001395
      0.32492     -4.15455      4.77308        -0.003975     -0.002116      0.000846
      1.21645     -2.36188      4.80456        -0.000370      0.000375     -0.000552
      0.25863     -1.98177      5.16329        -0.001003     -0.000106     -0.003858
      1.42944     -2.43931      3.74009         0.001734     -0.000795      0.000325
      1.95580     -2.67757      5.53679        -0.003038      0.000043      0.001321
     -5.02586     -1.76461      9.71724        -0.014909     -0.010381      0.012023
     -4.20411     -3.37859      7.78882         0.000368      0.005488     -0.004387
     -3.33760     -0.86525      7.88201        -0.012445      0.004096     -0.070980
     -1.75644      0.13194      9.79171         0.017812      0.008174      0.013275
     -1.74383      1.34494      2.42577        -0.000057      0.000280      0.001151
     -1.71738      1.12234      7.34569        -0.007379     -0.009517     -0.002301
     -1.04263      1.89666      4.89506         0.000620     -0.001051     -0.000769
     -0.78715      3.52100      6.96736         0.000001     -0.003612      0.003105
     -0.73928     -1.33841      7.78506        -0.003738      0.001076     -0.005626
     -0.52657     -1.04451     11.90052         0.005794     -0.002587      0.000769
     -4.46651      1.93464      9.65242         0.002758      0.004647      0.003130
      0.72540     -3.49356      7.69117         0.000436     -0.000057      0.000449
      0.84578      5.57066      6.65886        -0.000345     -0.001260      0.001618
      0.77324      1.10142      3.07490         0.000205     -0.000031      0.000647
      0.88040     -1.86729      9.83241        -0.000204     -0.000420      0.000721
      0.87956      1.42671      6.69255        -0.000469     -0.000129      0.001068
      1.47805     -4.92019      9.80412         0.001485      0.000187      0.001466
      1.92772     -1.14818      7.53202        -0.000539      0.000228     -0.000314
      1.94915     -0.51382      4.85102        -0.000611      0.001104      0.001844
     -2.09022      1.05670     12.22517        -0.000539      0.001642      0.002373
     -5.85307     -1.32821      7.24034         0.013212      0.001165     -0.001447
     -1.75005      5.95488      7.16894         0.000175      0.002679      0.003820
      3.38497      1.20157      3.38140        -0.001333     -0.000746      0.001454
      3.69554      0.89682      6.61212        -0.000805     -0.000056     -0.000283
      4.54288      3.39131      6.99062         0.000669      0.002508     -0.001050
     -4.60341     -1.84005      8.14809        -0.032677     -0.023191      0.034571
     -1.87268     -0.24974      8.20129         0.041187      0.015238      0.037921
     -1.86761     -0.30549     11.36276         0.000011      0.000004     -0.010853
     -0.66374      5.03098      6.38562        -0.003242      0.003237     -0.011763
     -0.60652      1.96169      6.47255         0.002735      0.005690     -0.002762
     -0.56727      1.96822      3.34194         0.000479      0.001695     -0.001657
      0.73085     -1.93574      8.22386         0.000463      0.000451     -0.000409
      0.75634     -1.94234     11.43889        -0.004142      0.001962      0.000086
      0.88212     -4.99706      8.30368         0.000287     -0.000595     -0.001570
      2.09081      0.23429      3.39605        -0.000072     -0.003321     -0.002634
      4.92836      1.87816      6.46508        -0.000554     -0.000537      0.000630
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26502787 eV

  ML energy  without entropy=     -319.26502787  ML energy(sigma->0) =     -319.26502787

      MLFF:  cpu time      0.0260: real time      0.0263
     LOOP+:  cpu time      0.0260: real time      0.0263
 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:    -14.53493   -14.09577   -13.46802     1.02176    -1.03148    -0.32335
  in kB     -28.94381   -28.06931   -26.81925     2.03467    -2.05401    -0.64389
  external pressure =      -27.94 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.94 kB
  Total+kin.   -28.944     -28.069     -26.819       2.035      -2.054      -0.644
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662         0.001675     -0.001066     -0.000999
      0.32492     -4.15455      4.77308        -0.002694     -0.002526      0.000536
      1.21645     -2.36188      4.80456        -0.000370      0.001714     -0.000609
      0.25863     -1.98177      5.16329        -0.000795      0.000733     -0.003746
      1.42944     -2.43931      3.74009         0.001626     -0.000283      0.000625
      1.95580     -2.67757      5.53679        -0.002723      0.000449      0.001463
     -5.02586     -1.76461      9.71724         0.015142      0.010531     -0.014055
     -4.20411     -3.37859      7.78882        -0.001299     -0.003109      0.006499
     -3.33760     -0.86525      7.86201         0.009699     -0.008474      0.072917
     -1.75644      0.13194      9.79171        -0.014144     -0.007528     -0.014905
     -1.74383      1.34494      2.42577         0.000037      0.000096      0.000547
     -1.71738      1.12234      7.34569         0.008645      0.008032      0.003319
     -1.04263      1.89666      4.89506         0.001109      0.000471     -0.000670
     -0.78715      3.52100      6.96736         0.000765      0.004399     -0.001141
     -0.73928     -1.33841      7.78506         0.004107     -0.001716      0.005194
     -0.52657     -1.04451     11.90052        -0.001825      0.001212     -0.002965
     -4.46651      1.93464      9.65242        -0.000022      0.001593      0.003071
      0.72540     -3.49356      7.69117         0.000954     -0.001107     -0.000213
      0.84578      5.57066      6.65886        -0.000912      0.000026     -0.003504
      0.77324      1.10142      3.07490         0.001063     -0.000939     -0.000146
      0.88040     -1.86729      9.83241        -0.001535     -0.000372      0.000203
      0.87956      1.42671      6.69255         0.001239      0.001144      0.000457
      1.47805     -4.92019      9.80412         0.001306     -0.000312      0.000653
      1.92772     -1.14818      7.53202        -0.000771     -0.000007     -0.001368
      1.94915     -0.51382      4.85102        -0.000108      0.000624      0.000630
     -2.09022      1.05670     12.22517         0.000926     -0.001993     -0.003487
     -5.85307     -1.32821      7.24034        -0.012313     -0.004897      0.002260
     -1.75005      5.95488      7.16894         0.002879     -0.000200     -0.002518
      3.38497      1.20157      3.38140        -0.000468     -0.002409     -0.000084
      3.69554      0.89682      6.61212        -0.001014     -0.000122     -0.000663
      4.54288      3.39131      6.99062        -0.001476      0.000918     -0.001433
     -4.60341     -1.84005      8.14809         0.030621      0.025148     -0.039012
     -1.87268     -0.24974      8.20129        -0.042257     -0.018930     -0.040312
     -1.86761     -0.30549     11.36276         0.001624     -0.004282      0.011617
     -0.66374      5.03098      6.38562        -0.001149     -0.000173      0.011137
     -0.60652      1.96169      6.47255        -0.002623     -0.004590      0.001685
     -0.56727      1.96822      3.34194        -0.000008      0.001692     -0.000520
      0.73085     -1.93574      8.22386         0.000507      0.000568      0.000708
      0.75634     -1.94234     11.43889         0.008693      0.002057      0.003966
      0.88212     -4.99706      8.30368        -0.002072      0.002937      0.002319
      2.09081      0.23429      3.39605        -0.001745      0.000170      0.001443
      4.92836      1.87816      6.46508        -0.000294      0.000518      0.001103
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26501470 eV

  ML energy  without entropy=     -319.26501470  ML energy(sigma->0) =     -319.26501470

      MLFF:  cpu time      0.0212: real time      0.0215
     LOOP+:  cpu time      0.0212: real time      0.0215
 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:    -14.44323   -14.07173   -13.48276     1.06651    -1.02581    -0.32239
  in kB     -28.76123   -28.02145   -26.84861     2.12378    -2.04273    -0.64198
  external pressure =      -27.88 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.88 kB
  Total+kin.   -28.761     -28.021     -26.849       2.124      -2.043      -0.642
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662         0.000537     -0.002035      0.000274
      0.32492     -4.15455      4.77308        -0.001239     -0.000057      0.000934
      1.21645     -2.36188      4.80456         0.000436      0.002243     -0.000173
      0.25863     -1.98177      5.16329        -0.001291      0.000618     -0.004044
      1.42944     -2.43931      3.74009         0.001642     -0.000447      0.000353
      1.95580     -2.67757      5.53679        -0.002590      0.000417      0.001594
     -5.02586     -1.76461      9.71724         0.002484      0.001185     -0.000722
     -4.20411     -3.37859      7.78882         0.000401      0.004235      0.001565
     -3.33760     -0.86525      7.87201         0.007633      0.008197      0.016385
     -1.74644      0.13194      9.79171        -0.057039     -0.009441      0.000694
     -1.74383      1.34494      2.42577         0.000195      0.000187      0.000815
     -1.71738      1.12234      7.34569        -0.005137     -0.000013     -0.001397
     -1.04263      1.89666      4.89506         0.001074      0.000730     -0.001002
     -0.78715      3.52100      6.96736         0.001509      0.003511      0.000221
     -0.73928     -1.33841      7.78506         0.001420     -0.009036     -0.012114
     -0.52657     -1.04451     11.90052         0.005659     -0.009347      0.012007
     -4.46651      1.93464      9.65242        -0.000078      0.000246      0.002747
      0.72540     -3.49356      7.69117         0.001774     -0.003475     -0.000088
      0.84578      5.57066      6.65886         0.005241      0.009895     -0.014666
      0.77324      1.10142      3.07490         0.001091     -0.000453      0.000087
      0.88040     -1.86729      9.83241         0.001373     -0.002904      0.000326
      0.87956      1.42671      6.69255         0.000169      0.001240     -0.000172
      1.47805     -4.92019      9.80412         0.001690     -0.000974      0.000258
      1.92772     -1.14818      7.53202         0.000950      0.000344     -0.002210
      1.94915     -0.51382      4.85102         0.000012      0.000424      0.000004
     -2.09022      1.05670     12.22517        -0.004481     -0.001211     -0.004894
     -5.85307     -1.32821      7.24034         0.006016     -0.001600      0.002825
     -1.75005      5.95488      7.16894         0.003505      0.000531     -0.000674
      3.38497      1.20157      3.38140        -0.000612     -0.002200      0.000255
      3.69554      0.89682      6.61212        -0.000445     -0.000225     -0.000853
      4.54288      3.39131      6.99062         0.000670     -0.000857     -0.000871
     -4.60341     -1.84005      8.14809        -0.010801     -0.005255     -0.002824
     -1.87268     -0.24974      8.20129         0.032495      0.002174      0.012530
     -1.86761     -0.30549     11.36276         0.033899      0.000766     -0.014695
     -0.66374      5.03098      6.38562        -0.010347     -0.002340      0.000021
     -0.60652      1.96169      6.47255        -0.000084     -0.002731      0.000598
     -0.56727      1.96822      3.34194        -0.000155     -0.000361     -0.000518
      0.73085     -1.93574      8.22386        -0.006023      0.004943      0.002577
      0.75634     -1.94234     11.43889        -0.006012      0.006982      0.000129
      0.88212     -4.99706      8.30368        -0.002416      0.004598      0.001938
      2.09081      0.23429      3.39605        -0.002341     -0.000391      0.001215
      4.92836      1.87816      6.46508        -0.000782      0.001887      0.001567
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26510473 eV

  ML energy  without entropy=     -319.26510473  ML energy(sigma->0) =     -319.26510473

      MLFF:  cpu time      0.0212: real time      0.0215
     LOOP+:  cpu time      0.0212: real time      0.0215
 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:    -14.41098   -14.06946   -13.36745     1.11624    -1.03147    -0.32119
  in kB     -28.69700   -28.01693   -26.61898     2.22280    -2.05399    -0.63960
  external pressure =      -27.78 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.78 kB
  Total+kin.   -28.697     -28.017     -26.619       2.223      -2.054      -0.640
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662         0.003167     -0.000484     -0.002680
      0.32492     -4.15455      4.77308        -0.005451     -0.004579      0.000453
      1.21645     -2.36188      4.80456        -0.001169     -0.000162     -0.000997
      0.25863     -1.98177      5.16329        -0.000506     -0.000001     -0.003549
      1.42944     -2.43931      3.74009         0.001717     -0.000636      0.000602
      1.95580     -2.67757      5.53679        -0.003182      0.000078      0.001193
     -5.02586     -1.76461      9.71724        -0.001957     -0.000906     -0.001387
     -4.20411     -3.37859      7.78882        -0.001340     -0.001912      0.000539
     -3.33760     -0.86525      7.87201        -0.010302     -0.012322     -0.015570
     -1.76644      0.13194      9.79171         0.060041      0.009522     -0.002366
     -1.74383      1.34494      2.42577        -0.000230      0.000171      0.000879
     -1.71738      1.12234      7.34569         0.006378     -0.001491      0.002400
     -1.04263      1.89666      4.89506         0.000645     -0.001315     -0.000421
     -0.78715      3.52100      6.96736        -0.000737     -0.002719      0.001750
     -0.73928     -1.33841      7.78506        -0.001085      0.008331      0.011608
     -0.52657     -1.04451     11.90052        -0.001757      0.007938     -0.014083
     -4.46651      1.93464      9.65242         0.002825      0.006010      0.003462
      0.72540     -3.49356      7.69117        -0.000384      0.002290      0.000308
      0.84578      5.57066      6.65886        -0.006449     -0.011228      0.012924
      0.77324      1.10142      3.07490         0.000193     -0.000524      0.000413
      0.88040     -1.86729      9.83241        -0.003113      0.002086      0.000586
      0.87956      1.42671      6.69255         0.000599     -0.000226      0.001698
      1.47805     -4.92019      9.80412         0.001098      0.000845      0.001830
      1.92772     -1.14818      7.53202        -0.002252     -0.000126      0.000525
      1.94915     -0.51382      4.85102        -0.000726      0.001303      0.002466
     -2.09022      1.05670     12.22517         0.004907      0.000837      0.003740
     -5.85307     -1.32821      7.24034        -0.005124     -0.002145     -0.002082
     -1.75005      5.95488      7.16894        -0.000429      0.001952      0.001977
      3.38497      1.20157      3.38140        -0.001161     -0.000954      0.001104
      3.69554      0.89682      6.61212        -0.001374      0.000047     -0.000094
      4.54288      3.39131      6.99062        -0.001500      0.004270     -0.001607
     -4.60341     -1.84005      8.14809         0.008098      0.006718     -0.000921
     -1.87268     -0.24974      8.20129        -0.032888     -0.005335     -0.013217
     -1.86761     -0.30549     11.36276        -0.031991     -0.004642      0.014333
     -0.66374      5.03098      6.38562         0.005859      0.005377     -0.000752
     -0.60652      1.96169      6.47255         0.000235      0.003859     -0.001670
     -0.56727      1.96822      3.34194         0.000632      0.003821     -0.001684
      0.73085     -1.93574      8.22386         0.007008     -0.003904     -0.002231
      0.75634     -1.94234     11.43889         0.010684     -0.002993      0.003900
      0.88212     -4.99706      8.30368         0.000573     -0.002200     -0.001149
      2.09081      0.23429      3.39605         0.000504     -0.002751     -0.002404
      4.92836      1.87816      6.46508        -0.000054     -0.001901      0.000174
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26507195 eV

  ML energy  without entropy=     -319.26507195  ML energy(sigma->0) =     -319.26507195

      MLFF:  cpu time      0.0215: real time      0.0218
     LOOP+:  cpu time      0.0215: real time      0.0218
 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:    -14.44437   -14.11257   -13.58663     1.08124    -1.02203    -0.31567
  in kB     -28.76348   -28.10277   -27.05544     2.15310    -2.03520    -0.62860
  external pressure =      -27.97 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.97 kB
  Total+kin.   -28.763     -28.103     -27.055       2.153      -2.035      -0.629
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662         0.002063     -0.000022     -0.001923
      0.32492     -4.15455      4.77308        -0.002642     -0.002454      0.000145
      1.21645     -2.36188      4.80456        -0.001553     -0.001374     -0.000720
      0.25863     -1.98177      5.16329        -0.000100     -0.000190     -0.003749
      1.42944     -2.43931      3.74009         0.001364     -0.000425      0.001404
      1.95580     -2.67757      5.53679        -0.003095      0.000016      0.000791
     -5.02586     -1.76461      9.71724         0.002049      0.000821     -0.001182
     -4.20411     -3.37859      7.78882        -0.000018      0.003370      0.000978
     -3.33760     -0.86525      7.87201         0.005861     -0.003019      0.008327
     -1.75644      0.14194      9.79171        -0.007757     -0.082075      0.008562
     -1.74383      1.34494      2.42577        -0.000054      0.000750      0.000835
     -1.71738      1.12234      7.34569         0.004160      0.000541     -0.016493
     -1.04263      1.89666      4.89506         0.001626      0.001038     -0.002767
     -0.78715      3.52100      6.96736         0.002067      0.004259     -0.000110
     -0.73928     -1.33841      7.78506        -0.009908      0.002256      0.012333
     -0.52657     -1.04451     11.90052        -0.004762     -0.000404     -0.009709
     -4.46651      1.93464      9.65242         0.001499      0.004679      0.003529
      0.72540     -3.49356      7.69117        -0.001099      0.003212      0.000699
      0.84578      5.57066      6.65886         0.012505      0.002795     -0.013013
      0.77324      1.10142      3.07490         0.000718     -0.000196      0.000092
      0.88040     -1.86729      9.83241        -0.003140      0.000763      0.000848
      0.87956      1.42671      6.69255         0.001904      0.000422      0.000318
      1.47805     -4.92019      9.80412         0.000833      0.001078      0.002784
      1.92772     -1.14818      7.53202        -0.002956     -0.000192      0.000335
      1.94915     -0.51382      4.85102        -0.000211      0.001171      0.001232
     -2.09022      1.05670     12.22517        -0.003269      0.000239      0.015438
     -5.85307     -1.32821      7.24034         0.000221     -0.001649      0.000528
     -1.75005      5.95488      7.16894         0.003702      0.000657     -0.000540
      3.38497      1.20157      3.38140        -0.002327     -0.001688      0.000935
      3.69554      0.89682      6.61212        -0.000877      0.000233     -0.000327
      4.54288      3.39131      6.99062        -0.001308      0.004402     -0.001337
     -4.60341     -1.84005      8.14809        -0.005922     -0.003183     -0.000718
     -1.87268     -0.24974      8.20129         0.003049      0.039926      0.042812
     -1.86761     -0.30549     11.36276         0.003177      0.042817     -0.050805
     -0.66374      5.03098      6.38562        -0.011244     -0.002518     -0.001224
     -0.60652      1.96169      6.47255        -0.004750     -0.004362      0.002837
     -0.56727      1.96822      3.34194        -0.000182     -0.000059     -0.000102
      0.73085     -1.93574      8.22386         0.009472     -0.003730      0.000360
      0.75634     -1.94234     11.43889         0.008664     -0.002194      0.000955
      0.88212     -4.99706      8.30368         0.003111     -0.003343     -0.002611
      2.09081      0.23429      3.39605        -0.000924     -0.000330      0.000247
      4.92836      1.87816      6.46508         0.000053     -0.002038      0.000005
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26497299 eV

  ML energy  without entropy=     -319.26497299  ML energy(sigma->0) =     -319.26497299

      MLFF:  cpu time      0.0212: real time      0.0216
     LOOP+:  cpu time      0.0212: real time      0.0216
 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:    -14.40803   -14.03067   -13.26013     1.10134    -1.03531    -0.32841
  in kB     -28.69113   -27.93968   -26.40528     2.19313    -2.06164    -0.65397
  external pressure =      -27.68 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.68 kB
  Total+kin.   -28.691     -27.940     -26.405       2.193      -2.062      -0.654
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662         0.001626     -0.002501     -0.000482
      0.32492     -4.15455      4.77308        -0.004018     -0.002141      0.001236
      1.21645     -2.36188      4.80456         0.000800      0.003459     -0.000442
      0.25863     -1.98177      5.16329        -0.001698      0.000808     -0.003861
      1.42944     -2.43931      3.74009         0.001987     -0.000640     -0.000446
      1.95580     -2.67757      5.53679        -0.002664      0.000490      0.002009
     -5.02586     -1.76461      9.71724        -0.001532     -0.000538     -0.000939
     -4.20411     -3.37859      7.78882        -0.000914     -0.001025      0.001129
     -3.33760     -0.86525      7.87201        -0.008524     -0.000989     -0.007375
     -1.75644      0.12194      9.79171         0.011206      0.081156     -0.010590
     -1.74383      1.34494      2.42577         0.000020     -0.000393      0.000859
     -1.71738      1.12234      7.34569        -0.002888     -0.002042      0.017404
     -1.04263      1.89666      4.89506         0.000093     -0.001621      0.001342
     -0.78715      3.52100      6.96736        -0.001291     -0.003463      0.002077
     -0.73928     -1.33841      7.78506         0.010376     -0.002904     -0.012918
     -0.52657     -1.04451     11.90052         0.008725     -0.000926      0.007601
     -4.46651      1.93464      9.65242         0.001194      0.001585      0.002675
      0.72540     -3.49356      7.69117         0.002485     -0.004394     -0.000471
      0.84578      5.57066      6.65886        -0.013834     -0.004028      0.011265
      0.77324      1.10142      3.07490         0.000564     -0.000782      0.000407
      0.88040     -1.86729      9.83241         0.001381     -0.001540      0.000072
      0.87956      1.42671      6.69255        -0.001130      0.000585      0.001209
      1.47805     -4.92019      9.80412         0.001957     -0.001207     -0.000697
      1.92772     -1.14818      7.53202         0.001667      0.000414     -0.002013
      1.94915     -0.51382      4.85102        -0.000503      0.000558      0.001239
     -2.09022      1.05670     12.22517         0.003676     -0.000625     -0.016535
     -5.85307     -1.32821      7.24034         0.000681     -0.002100      0.000218
     -1.75005      5.95488      7.16894        -0.000636      0.001824      0.001838
      3.38497      1.20157      3.38140         0.000548     -0.001466      0.000430
      3.69554      0.89682      6.61212        -0.000945     -0.000415     -0.000618
      4.54288      3.39131      6.99062         0.000475     -0.000974     -0.001146
     -4.60341     -1.84005      8.14809         0.003207      0.004639     -0.003027
     -1.87268     -0.24974      8.20129        -0.003666     -0.042811     -0.044302
     -1.86761     -0.30549     11.36276        -0.001506     -0.046424      0.051603
     -0.66374      5.03098      6.38562         0.006747      0.005549      0.000527
     -0.60652      1.96169      6.47255         0.004896      0.005498     -0.003914
     -0.56727      1.96822      3.34194         0.000656      0.003512     -0.002096
      0.73085     -1.93574      8.22386        -0.008474      0.004742     -0.000082
      0.75634     -1.94234     11.43889        -0.003988      0.006168      0.003113
      0.88212     -4.99706      8.30368        -0.004958      0.005746      0.003400
      2.09081      0.23429      3.39605        -0.000909     -0.002811     -0.001435
      4.92836      1.87816      6.46508        -0.000889      0.002025      0.001734
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26497288 eV

  ML energy  without entropy=     -319.26497288  ML energy(sigma->0) =     -319.26497288

      MLFF:  cpu time      0.0212: real time      0.0223
     LOOP+:  cpu time      0.0212: real time      0.0223
 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:    -14.42238   -14.05715   -13.40117     1.11038    -1.25062    -0.38111
  in kB     -28.71970   -27.99241   -26.68614     2.21113    -2.49040    -0.75892
  external pressure =      -27.80 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.80 kB
  Total+kin.   -28.720     -27.992     -26.686       2.211      -2.490      -0.759
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662         0.004306     -0.001305     -0.002294
      0.32492     -4.15455      4.77308        -0.003016     -0.002975      0.002007
      1.21645     -2.36188      4.80456         0.000387      0.001033     -0.001115
      0.25863     -1.98177      5.16329        -0.000769      0.000255     -0.003760
      1.42944     -2.43931      3.74009         0.001763     -0.000354      0.000295
      1.95580     -2.67757      5.53679        -0.002764      0.000522      0.001499
     -5.02586     -1.76461      9.71724         0.000488      0.000063     -0.006198
     -4.20411     -3.37859      7.78882         0.001265      0.005244      0.001124
     -3.33760     -0.86525      7.87201         0.024294      0.015309      0.014574
     -1.75644      0.13194      9.80171         0.004429      0.013974     -0.558264
     -1.74383      1.34494      2.42577         0.000551      0.000208      0.001708
     -1.71738      1.12234      7.34569        -0.008485     -0.020183      0.035625
     -1.04263      1.89666      4.89506        -0.000569     -0.002261      0.005564
     -0.78715      3.52100      6.96736        -0.003315     -0.008971      0.001341
     -0.73928     -1.33841      7.78506        -0.020261      0.020352      0.016279
     -0.52657     -1.04451     11.90052         0.024014     -0.020234      0.016242
     -4.46651      1.93464      9.65242         0.001212      0.002915      0.002456
      0.72540     -3.49356      7.69117        -0.003642      0.008923      0.000052
      0.84578      5.57066      6.65886        -0.025193     -0.020351      0.010794
      0.77324      1.10142      3.07490        -0.000358      0.000117      0.000781
      0.88040     -1.86729      9.83241        -0.000438     -0.000547     -0.005601
      0.87956      1.42671      6.69255        -0.005174     -0.000607      0.002046
      1.47805     -4.92019      9.80412         0.000737      0.002167      0.007046
      1.92772     -1.14818      7.53202        -0.004882      0.000318     -0.000378
      1.94915     -0.51382      4.85102        -0.001282      0.000935      0.002441
     -2.09022      1.05670     12.22517        -0.013158      0.020168      0.037288
     -5.85307     -1.32821      7.24034         0.010304     -0.001564      0.001974
     -1.75005      5.95488      7.16894        -0.002342      0.001390      0.001527
      3.38497      1.20157      3.38140        -0.006552     -0.000872      0.002519
      3.69554      0.89682      6.61212        -0.001811     -0.000615      0.000147
      4.54288      3.39131      6.99062         0.001817     -0.002715     -0.001274
     -4.60341     -1.84005      8.14809        -0.018288     -0.009495      0.003290
     -1.87268     -0.24974      8.20129         0.009730      0.040174      0.199346
     -1.86761     -0.30549     11.36276        -0.010975     -0.055964      0.218616
     -0.66374      5.03098      6.38562         0.013841      0.010099      0.005168
     -0.60652      1.96169      6.47255         0.016088      0.015941     -0.010907
     -0.56727      1.96822      3.34194         0.000329      0.000266     -0.003293
      0.73085     -1.93574      8.22386         0.018431     -0.009853      0.006937
      0.75634     -1.94234     11.43889        -0.016268      0.012653      0.008760
      0.88212     -4.99706      8.30368         0.013566     -0.013621     -0.010754
      2.09081      0.23429      3.39605         0.002596     -0.002020     -0.002357
      4.92836      1.87816      6.46508        -0.000607      0.001482     -0.001250
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26258542 eV

  ML energy  without entropy=     -319.26258542  ML energy(sigma->0) =     -319.26258542

      MLFF:  cpu time      0.0209: real time      0.0218
     LOOP+:  cpu time      0.0209: real time      0.0218
 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:    -14.42961   -14.07913   -13.40818     1.07333    -0.80746    -0.26267
  in kB     -28.73410   -28.03617   -26.70010     2.13735    -1.60791    -0.52305
  external pressure =      -27.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.82 kB
  Total+kin.   -28.734     -28.036     -26.700       2.137      -1.608      -0.523
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662        -0.000627     -0.001212     -0.000105
      0.32492     -4.15455      4.77308        -0.003662     -0.001614     -0.000626
      1.21645     -2.36188      4.80456        -0.001116      0.001063     -0.000048
      0.25863     -1.98177      5.16329        -0.001034      0.000369     -0.003836
      1.42944     -2.43931      3.74009         0.001595     -0.000717      0.000657
      1.95580     -2.67757      5.53679        -0.003006     -0.000037      0.001281
     -5.02586     -1.76461      9.71724         0.000009      0.000215      0.004084
     -4.20411     -3.37859      7.78882        -0.002205     -0.002916      0.000982
     -3.33760     -0.86525      7.87201        -0.027239     -0.019556     -0.013598
     -1.75644      0.13194      9.78171         0.001370     -0.005184      0.556715
     -1.74383      1.34494      2.42577        -0.000585      0.000153     -0.000014
     -1.71738      1.12234      7.34569         0.009868      0.019153     -0.035296
     -1.04263      1.89666      4.89506         0.002288      0.001683     -0.007011
     -0.78715      3.52100      6.96736         0.004094      0.009786      0.000635
     -0.73928     -1.33841      7.78506         0.020923     -0.021296     -0.016827
     -0.52657     -1.04451     11.90052        -0.019829      0.018652     -0.018339
     -4.46651      1.93464      9.65242         0.001524      0.003305      0.003740
      0.72540     -3.49356      7.69117         0.005032     -0.010093      0.000187
      0.84578      5.57066      6.65886         0.023758      0.018947     -0.012716
      0.77324      1.10142      3.07490         0.001639     -0.001096     -0.000287
      0.88040     -1.86729      9.83241        -0.001292     -0.000228      0.006513
      0.87956      1.42671      6.69255         0.006004      0.001634     -0.000522
      1.47805     -4.92019      9.80412         0.002054     -0.002295     -0.004943
      1.92772     -1.14818      7.53202         0.003583     -0.000086     -0.001294
      1.94915     -0.51382      4.85102         0.000567      0.000786      0.000029
     -2.09022      1.05670     12.22517         0.013369     -0.020110     -0.037774
     -5.85307     -1.32821      7.24034        -0.009393     -0.002174     -0.001236
     -1.75005      5.95488      7.16894         0.005410      0.001094     -0.000229
      3.38497      1.20157      3.38140         0.004718     -0.002272     -0.001133
      3.69554      0.89682      6.61212        -0.000009      0.000435     -0.001088
      4.54288      3.39131      6.99062        -0.002637      0.006119     -0.001208
     -4.60341     -1.84005      8.14809         0.015630      0.010991     -0.007054
     -1.87268     -0.24974      8.20129        -0.011533     -0.047496     -0.215716
     -1.86761     -0.30549     11.36276         0.011546      0.047204     -0.203332
     -0.66374      5.03098      6.38562        -0.018292     -0.007083     -0.005865
     -0.60652      1.96169      6.47255        -0.016050     -0.014895      0.009891
     -0.56727      1.96822      3.34194         0.000147      0.003190      0.001121
      0.73085     -1.93574      8.22386        -0.017523      0.010865     -0.006701
      0.75634     -1.94234     11.43889         0.020859     -0.008630     -0.004637
      0.88212     -4.99706      8.30368        -0.015323      0.015947      0.011476
      2.09081      0.23429      3.39605        -0.004403     -0.001112      0.001162
      4.92836      1.87816      6.46508        -0.000229     -0.001492      0.002961
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26260225 eV

  ML energy  without entropy=     -319.26260225  ML energy(sigma->0) =     -319.26260225

      MLFF:  cpu time      0.0206: real time      0.0220
     LOOP+:  cpu time      0.0206: real time      0.0220
 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:    -14.44604   -14.06299   -13.40243     1.30817    -0.89497    -0.31687
  in kB     -28.76682   -28.00404   -26.68865     2.60500    -1.78218    -0.63098
  external pressure =      -27.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.82 kB
  Total+kin.   -28.767     -28.004     -26.689       2.605      -1.782      -0.631
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662        -0.012203     -0.008332     -0.002890
      0.32492     -4.15455      4.77308        -0.003233     -0.002069      0.000685
      1.21645     -2.36188      4.80456        -0.000512      0.001397     -0.001692
      0.25863     -1.98177      5.16329        -0.000723      0.000267     -0.003729
      1.42944     -2.43931      3.74009         0.001719     -0.000282      0.000648
      1.95580     -2.67757      5.53679        -0.002969      0.000193      0.001443
     -5.02586     -1.76461      9.71724        -0.000687      0.002049      0.000990
     -4.20411     -3.37859      7.78882         0.004141      0.029001      0.007304
     -3.33760     -0.86525      7.87201        -0.000079      0.001295      0.000457
     -1.75644      0.13194      9.79171         0.001920      0.000201     -0.000307
     -1.73383      1.34494      2.42577        -0.392836     -0.016613     -0.248607
     -1.71738      1.12234      7.34569        -0.000089     -0.001390      0.002515
     -1.04263      1.89666      4.89506        -0.000266      0.003408      0.019095
     -0.78715      3.52100      6.96736         0.000951      0.001230      0.002773
     -0.73928     -1.33841      7.78506         0.000998     -0.000487      0.000293
     -0.52657     -1.04451     11.90052         0.003576     -0.004179     -0.001227
     -4.46651      1.93464      9.65242         0.001350      0.003119      0.003003
      0.72540     -3.49356      7.69117         0.001927     -0.001469      0.002143
      0.84578      5.57066      6.65886         0.000438     -0.000560     -0.000550
      0.77324      1.10142      3.07490         0.042945     -0.012177      0.014074
      0.88040     -1.86729      9.83241        -0.001055     -0.002531      0.003093
      0.87956      1.42671      6.69255         0.006917     -0.001201      0.002496
      1.47805     -4.92019      9.80412         0.001661     -0.004082      0.021074
      1.92772     -1.14818      7.53202         0.001751      0.002834     -0.001701
      1.94915     -0.51382      4.85102         0.004010      0.000032      0.008535
     -2.09022      1.05670     12.22517        -0.000198      0.000676      0.001642
     -5.85307     -1.32821      7.24034        -0.003797     -0.002222     -0.001481
     -1.75005      5.95488      7.16894         0.004052     -0.002034     -0.000846
      3.38497      1.20157      3.38140         0.007409     -0.000106      0.002640
      3.69554      0.89682      6.61212         0.035830      0.009008      0.012450
      4.54288      3.39131      6.99062         0.007795     -0.027800      0.004482
     -4.60341     -1.84005      8.14809         0.004555     -0.012839     -0.002968
     -1.87268     -0.24974      8.20129        -0.001272     -0.002187     -0.001714
     -1.86761     -0.30549     11.36276        -0.000227     -0.001674     -0.000705
     -0.66374      5.03098      6.38562        -0.004024      0.002110     -0.000690
     -0.60652      1.96169      6.47255        -0.002613      0.000948     -0.010052
     -0.56727      1.96822      3.34194         0.155768      0.069724      0.098368
      0.73085     -1.93574      8.22386        -0.001225      0.000641     -0.000912
      0.75634     -1.94234     11.43889         0.006592      0.016500     -0.000007
      0.88212     -4.99706      8.30368        -0.005318     -0.000206     -0.009231
      2.09081      0.23429      3.39605        -0.019150      0.010107     -0.005585
      4.92836      1.87816      6.46508         0.156174     -0.050300      0.084691
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26341548 eV

  ML energy  without entropy=     -319.26341548  ML energy(sigma->0) =     -319.26341548

      MLFF:  cpu time      0.0203: real time      0.0221
     LOOP+:  cpu time      0.0203: real time      0.0221
 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:    -14.39722   -14.07371   -13.43455     0.87445    -1.16193    -0.31566
  in kB     -28.66960   -28.02538   -26.75260     1.74133    -2.31379    -0.62859
  external pressure =      -27.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.82 kB
  Total+kin.   -28.670     -28.025     -26.753       1.741      -2.314      -0.629
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662         0.015915      0.005821      0.000475
      0.32492     -4.15455      4.77308        -0.003414     -0.002565      0.000693
      1.21645     -2.36188      4.80456        -0.000213      0.000714      0.000529
      0.25863     -1.98177      5.16329        -0.001076      0.000343     -0.003871
      1.42944     -2.43931      3.74009         0.001640     -0.000804      0.000304
      1.95580     -2.67757      5.53679        -0.002796      0.000293      0.001341
     -5.02586     -1.76461      9.71724         0.001180     -0.001772     -0.003099
     -4.20411     -3.37859      7.78882        -0.005210     -0.026697     -0.005130
     -3.33760     -0.86525      7.87201        -0.002566     -0.005367      0.000551
     -1.75644      0.13194      9.79171         0.001495      0.000275     -0.001442
     -1.75383      1.34494      2.42577         0.394295      0.009428      0.250581
     -1.71738      1.12234      7.34569         0.001394     -0.000079     -0.001582
     -1.04263      1.89666      4.89506         0.001894     -0.003988     -0.020732
     -0.78715      3.52100      6.96736        -0.000178     -0.000441     -0.000812
     -0.73928     -1.33841      7.78506        -0.000586     -0.000174     -0.000732
     -0.52657     -1.04451     11.90052         0.000370      0.002797     -0.000965
     -4.46651      1.93464      9.65242         0.001375      0.003113      0.003197
      0.72540     -3.49356      7.69117        -0.000526      0.000279     -0.001894
      0.84578      5.57066      6.65886        -0.001685     -0.000680     -0.001335
      0.77324      1.10142      3.07490        -0.040989      0.011074     -0.013333
      0.88040     -1.86729      9.83241        -0.000684      0.001740     -0.002177
      0.87956      1.42671      6.69255        -0.006152      0.002211     -0.000969
      1.47805     -4.92019      9.80412         0.001216      0.003949     -0.018783
      1.92772     -1.14818      7.53202        -0.003031     -0.002613      0.000025
      1.94915     -0.51382      4.85102        -0.004734      0.001678     -0.006066
     -2.09022      1.05670     12.22517         0.000581     -0.001019     -0.002740
     -5.85307     -1.32821      7.24034         0.004696     -0.001512      0.002225
     -1.75005      5.95488      7.16894        -0.000987      0.004519      0.002147
      3.38497      1.20157      3.38140        -0.009194     -0.003049     -0.001275
      3.69554      0.89682      6.61212        -0.038307     -0.009379     -0.013602
      4.54288      3.39131      6.99062        -0.008548      0.031269     -0.007024
     -4.60341     -1.84005      8.14809        -0.007201      0.014358     -0.000785
     -1.87268     -0.24974      8.20129         0.000652     -0.001331      0.000024
     -1.86761     -0.30549     11.36276         0.001876     -0.002599      0.001409
     -0.66374      5.03098      6.38562        -0.000401      0.000964      0.000017
     -0.60652      1.96169      6.47255         0.002716      0.000125      0.009053
     -0.56727      1.96822      3.34194        -0.149828     -0.062248     -0.094572
      0.73085     -1.93574      8.22386         0.002131      0.000431      0.001178
      0.75634     -1.94234     11.43889        -0.001986     -0.012468      0.004080
      0.88212     -4.99706      8.30368         0.003490      0.002549      0.009942
      2.09081      0.23429      3.39605         0.017315     -0.013240      0.004398
      4.92836      1.87816      6.46508        -0.163936      0.054096     -0.089247
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26341083 eV

  ML energy  without entropy=     -319.26341083  ML energy(sigma->0) =     -319.26341083

      MLFF:  cpu time      0.0202: real time      0.0222
     LOOP+:  cpu time      0.0202: real time      0.0222
 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:    -14.25904   -13.96061   -13.32228     1.09836    -1.01575    -0.20418
  in kB     -28.39444   -27.80017   -26.52905     2.18720    -2.02269    -0.40659
  external pressure =      -27.57 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.57 kB
  Total+kin.   -28.394     -27.800     -26.529       2.187      -2.023      -0.407
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662        -0.000153     -0.001480     -0.001073
      0.32492     -4.15455      4.77308        -0.003281     -0.002252      0.000778
      1.21645     -2.36188      4.80456        -0.000407      0.000491     -0.000458
      0.25863     -1.98177      5.16329        -0.001082      0.000425     -0.003799
      1.42944     -2.43931      3.74009         0.001644     -0.000440      0.000278
      1.95580     -2.67757      5.53679        -0.002688      0.000220      0.001600
     -5.02586     -1.76461      9.71724        -0.000682      0.001703      0.002490
     -4.20411     -3.37859      7.78882         0.012725      0.020943      0.009861
     -3.33760     -0.86525      7.87201         0.000860      0.001746      0.000598
     -1.75644      0.13194      9.79171         0.001716      0.000813     -0.000847
     -1.74383      1.35494      2.42577        -0.013318     -0.124055     -0.015832
     -1.71738      1.12234      7.34569         0.000200     -0.001174      0.001050
     -1.04263      1.89666      4.89506         0.002304     -0.005730      0.002683
     -0.78715      3.52100      6.96736         0.000214      0.001077      0.001787
     -0.73928     -1.33841      7.78506         0.000511      0.000108     -0.000920
     -0.52657     -1.04451     11.90052        -0.000381      0.002794     -0.001060
     -4.46651      1.93464      9.65242         0.001325      0.002924      0.003104
      0.72540     -3.49356      7.69117         0.000582     -0.000032     -0.000821
      0.84578      5.57066      6.65886        -0.000887     -0.000134     -0.000235
      0.77324      1.10142      3.07490        -0.008596     -0.004914     -0.002602
      0.88040     -1.86729      9.83241        -0.000477      0.001097     -0.003053
      0.87956      1.42671      6.69255         0.002400     -0.000250      0.000918
      1.47805     -4.92019      9.80412        -0.000303     -0.005298     -0.002337
      1.92772     -1.14818      7.53202         0.000462      0.000589     -0.001552
      1.94915     -0.51382      4.85102        -0.000166      0.001524      0.001269
     -2.09022      1.05670     12.22517         0.000504     -0.000734     -0.001158
     -5.85307     -1.32821      7.24034         0.000286      0.000543      0.000174
     -1.75005      5.95488      7.16894         0.000677      0.001295      0.001184
      3.38497      1.20157      3.38140        -0.002666     -0.002199      0.000564
      3.69554      0.89682      6.61212         0.010788     -0.004037      0.003178
      4.54288      3.39131      6.99062        -0.016144      0.019804     -0.009037
     -4.60341     -1.84005      8.14809         0.001775     -0.012047     -0.005450
     -1.87268     -0.24974      8.20129        -0.002138     -0.002969     -0.001015
     -1.86761     -0.30549     11.36276         0.002392     -0.003326      0.000550
     -0.66374      5.03098      6.38562        -0.001800      0.000277     -0.003494
     -0.60652      1.96169      6.47255        -0.000528      0.000981     -0.002821
     -0.56727      1.96822      3.34194         0.069033      0.067960      0.051642
      0.73085     -1.93574      8.22386        -0.000122     -0.000541      0.002843
      0.75634     -1.94234     11.43889         0.000982     -0.009089      0.005998
      0.88212     -4.99706      8.30368         0.000131      0.002231      0.001695
      2.09081      0.23429      3.39605         0.001936     -0.002022     -0.000185
      4.92836      1.87816      6.46508        -0.057627      0.053176     -0.036498
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26476073 eV

  ML energy  without entropy=     -319.26476073  ML energy(sigma->0) =     -319.26476073

      MLFF:  cpu time      0.0202: real time      0.0222
     LOOP+:  cpu time      0.0202: real time      0.0222
 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:    -14.59121   -14.18359   -13.52390     1.08488    -1.04148    -0.43778
  in kB     -29.05589   -28.24418   -26.93052     2.16035    -2.07393    -0.87177
  external pressure =      -28.08 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.08 kB
  Total+kin.   -29.056     -28.244     -26.931       2.160      -2.074      -0.872
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662         0.003770     -0.001094     -0.001310
      0.32492     -4.15455      4.77308        -0.003367     -0.002380      0.000599
      1.21645     -2.36188      4.80456        -0.000329      0.001593     -0.000705
      0.25863     -1.98177      5.16329        -0.000716      0.000202     -0.003812
      1.42944     -2.43931      3.74009         0.001719     -0.000645      0.000676
      1.95580     -2.67757      5.53679        -0.003078      0.000268      0.001182
     -5.02586     -1.76461      9.71724         0.001172     -0.001427     -0.004585
     -4.20411     -3.37859      7.78882        -0.013405     -0.018458     -0.007660
     -3.33760     -0.86525      7.87201        -0.003503     -0.005817      0.000414
     -1.75644      0.13194      9.79171         0.001700     -0.000330     -0.000902
     -1.74383      1.33494      2.42577         0.012732      0.125479      0.017043
     -1.71738      1.12234      7.34569         0.001106     -0.000291     -0.000114
     -1.04263      1.89666      4.89506        -0.000596      0.005143     -0.004189
     -0.78715      3.52100      6.96736         0.000560     -0.000292      0.000164
     -0.73928     -1.33841      7.78506        -0.000091     -0.000765      0.000478
     -0.52657     -1.04451     11.90052         0.004330     -0.004178     -0.001143
     -4.46651      1.93464      9.65242         0.001392      0.003311      0.003095
      0.72540     -3.49356      7.69117         0.000818     -0.001165      0.001081
      0.84578      5.57066      6.65886        -0.000369     -0.001099     -0.001643
      0.77324      1.10142      3.07490         0.009822      0.004011      0.003084
      0.88040     -1.86729      9.83241        -0.001260     -0.001894      0.003965
      0.87956      1.42671      6.69255        -0.001600      0.001262      0.000593
      1.47805     -4.92019      9.80412         0.003109      0.005173      0.004511
      1.92772     -1.14818      7.53202        -0.001743     -0.000346     -0.000141
      1.94915     -0.51382      4.85102        -0.000550      0.000241      0.001197
     -2.09022      1.05670     12.22517        -0.000126      0.000393      0.000057
     -5.85307     -1.32821      7.24034         0.000607     -0.004305      0.000569
     -1.75005      5.95488      7.16894         0.002372      0.001211      0.000133
      3.38497      1.20157      3.38140         0.000856     -0.000952      0.000817
      3.69554      0.89682      6.61212        -0.012615      0.003904     -0.004116
      4.54288      3.39131      6.99062         0.015057     -0.016276      0.006499
     -4.60341     -1.84005      8.14809        -0.004408      0.013564      0.001671
     -1.87268     -0.24974      8.20129         0.001501     -0.000559     -0.000673
     -1.86761     -0.30549     11.36276        -0.000732     -0.000955      0.000152
     -0.66374      5.03098      6.38562        -0.002613      0.002785      0.002788
     -0.60652      1.96169      6.47255         0.000619      0.000080      0.001865
     -0.56727      1.96822      3.34194        -0.067307     -0.065130     -0.052900
      0.73085     -1.93574      8.22386         0.001017      0.001607     -0.002557
      0.75634     -1.94234     11.43889         0.003615      0.013148     -0.001905
      0.88212     -4.99706      8.30368        -0.001940      0.000102     -0.001030
      2.09081      0.23429      3.39605        -0.003704     -0.001197     -0.001008
      4.92836      1.87816      6.46508         0.056177     -0.053924      0.037756
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26475358 eV

  ML energy  without entropy=     -319.26475358  ML energy(sigma->0) =     -319.26475358

      MLFF:  cpu time      0.0206: real time      0.0225
     LOOP+:  cpu time      0.0206: real time      0.0225
 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:    -14.42461   -14.06073   -13.40356     1.23138    -0.89533    -0.30708
  in kB     -28.72413   -27.99953   -26.69088     2.45209    -1.78289    -0.61150
  external pressure =      -27.80 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.80 kB
  Total+kin.   -28.724     -28.000     -26.691       2.452      -1.783      -0.611
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662        -0.004532     -0.003362     -0.001590
      0.32492     -4.15455      4.77308        -0.003506     -0.002437      0.000421
      1.21645     -2.36188      4.80456        -0.000555      0.001137     -0.000851
      0.25863     -1.98177      5.16329        -0.000817      0.000443     -0.003869
      1.42944     -2.43931      3.74009         0.001685     -0.000453      0.000643
      1.95580     -2.67757      5.53679        -0.002925      0.000187      0.001310
     -5.02586     -1.76461      9.71724         0.000079      0.001658     -0.000287
     -4.20411     -3.37859      7.78882         0.003582      0.011876     -0.003813
     -3.33760     -0.86525      7.87201        -0.001084     -0.000962      0.000807
     -1.75644      0.13194      9.79171         0.001675      0.000222     -0.000013
     -1.74383      1.34494      2.43577        -0.249832     -0.018073     -0.237350
     -1.71738      1.12234      7.34569        -0.000739     -0.002676      0.004476
     -1.04263      1.89666      4.89506         0.014958      0.007378      0.037893
     -0.78715      3.52100      6.96736         0.000719      0.004276      0.004723
     -0.73928     -1.33841      7.78506         0.000779     -0.001180      0.000464
     -0.52657     -1.04451     11.90052         0.002180     -0.001384     -0.000758
     -4.46651      1.93464      9.65242         0.001552      0.003277      0.003163
      0.72540     -3.49356      7.69117         0.002191     -0.004262      0.004356
      0.84578      5.57066      6.65886         0.000033      0.000239     -0.000274
      0.77324      1.10142      3.07490         0.017384     -0.004370     -0.001945
      0.88040     -1.86729      9.83241        -0.000698     -0.001854      0.001166
      0.87956      1.42671      6.69255         0.006583     -0.001488      0.004026
      1.47805     -4.92019      9.80412         0.016153     -0.007622      0.038019
      1.92772     -1.14818      7.53202         0.000300      0.000590     -0.000993
      1.94915     -0.51382      4.85102         0.001876      0.000576      0.003103
     -2.09022      1.05670     12.22517        -0.000741      0.002001      0.003630
     -5.85307     -1.32821      7.24034        -0.001409     -0.001798     -0.000599
     -1.75005      5.95488      7.16894         0.002636      0.000460      0.000301
      3.38497      1.20157      3.38140         0.005927      0.000601      0.003652
      3.69554      0.89682      6.61212         0.015872      0.003695     -0.002781
      4.54288      3.39131      6.99062         0.003769     -0.007629     -0.006625
     -4.60341     -1.84005      8.14809         0.000912     -0.006276     -0.001884
     -1.87268     -0.24974      8.20129        -0.000387     -0.000167     -0.002995
     -1.86761     -0.30549     11.36276         0.000756     -0.003777     -0.001809
     -0.66374      5.03098      6.38562        -0.002973     -0.001010     -0.001292
     -0.60652      1.96169      6.47255        -0.003963      0.000964     -0.018192
     -0.56727      1.96822      3.34194         0.099702      0.054693      0.104871
      0.73085     -1.93574      8.22386        -0.000228      0.003101     -0.000928
      0.75634     -1.94234     11.43889         0.003601      0.008069      0.001791
      0.88212     -4.99706      8.30368        -0.006863     -0.000779     -0.016445
      2.09081      0.23429      3.39605        -0.009557      0.002132     -0.002118
      4.92836      1.87816      6.46508         0.085904     -0.036016      0.088597
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26419881 eV

  ML energy  without entropy=     -319.26419881  ML energy(sigma->0) =     -319.26419881

      MLFF:  cpu time      0.0204: real time      0.0219
     LOOP+:  cpu time      0.0204: real time      0.0219
 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:    -14.41915   -14.07921   -13.44419     0.95231    -1.16171    -0.33356
  in kB     -28.71327   -28.03632   -26.77179     1.89637    -2.31334    -0.66422
  external pressure =      -27.84 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.84 kB
  Total+kin.   -28.713     -28.036     -26.772       1.896      -2.313      -0.664
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662         0.008149      0.000822     -0.000785
      0.32492     -4.15455      4.77308        -0.003145     -0.002197      0.000958
      1.21645     -2.36188      4.80456        -0.000181      0.000945     -0.000314
      0.25863     -1.98177      5.16329        -0.000982      0.000184     -0.003737
      1.42944     -2.43931      3.74009         0.001673     -0.000624      0.000310
      1.95580     -2.67757      5.53679        -0.002838      0.000304      0.001472
     -5.02586     -1.76461      9.71724         0.000417     -0.001379     -0.001841
     -4.20411     -3.37859      7.78882        -0.004596     -0.009740      0.005843
     -3.33760     -0.86525      7.87201        -0.001574     -0.003123      0.000203
     -1.75644      0.13194      9.79171         0.001740      0.000247     -0.001736
     -1.74383      1.34494      2.41577         0.249274      0.014805      0.238573
     -1.71738      1.12234      7.34569         0.002041      0.001197     -0.003530
     -1.04263      1.89666      4.89506        -0.012982     -0.007830     -0.038738
     -0.78715      3.52100      6.96736         0.000057     -0.003466     -0.002749
     -0.73928     -1.33841      7.78506        -0.000364      0.000521     -0.000901
     -0.52657     -1.04451     11.90052         0.001781     -0.000011     -0.001438
     -4.46651      1.93464      9.65242         0.001172      0.002956      0.003034
      0.72540     -3.49356      7.69117        -0.000795      0.003086     -0.004119
      0.84578      5.57066      6.65886        -0.001287     -0.001476     -0.001612
      0.77324      1.10142      3.07490        -0.016171      0.003443      0.002366
      0.88040     -1.86729      9.83241        -0.001039      0.001070     -0.000229
      0.87956      1.42671      6.69255        -0.005755      0.002484     -0.002483
      1.47805     -4.92019      9.80412        -0.013623      0.007650     -0.036506
      1.92772     -1.14818      7.53202        -0.001575     -0.000353     -0.000697
      1.94915     -0.51382      4.85102        -0.002592      0.001168     -0.000635
     -2.09022      1.05670     12.22517         0.001120     -0.002352     -0.004743
     -5.85307     -1.32821      7.24034         0.002305     -0.001968      0.001343
     -1.75005      5.95488      7.16894         0.000413      0.002035      0.001011
      3.38497      1.20157      3.38140        -0.007758     -0.003770     -0.002292
      3.69554      0.89682      6.61212        -0.017697     -0.003861      0.001925
      4.54288      3.39131      6.99062        -0.004500      0.010822      0.004221
     -4.60341     -1.84005      8.14809        -0.003566      0.007848     -0.001861
     -1.87268     -0.24974      8.20129        -0.000217     -0.003321      0.001288
     -1.86761     -0.30549     11.36276         0.000877     -0.000470      0.002528
     -0.66374      5.03098      6.38562        -0.001447      0.004027      0.000605
     -0.60652      1.96169      6.47255         0.004026      0.000120      0.017069
     -0.56727      1.96822      3.34194        -0.094945     -0.049080     -0.105542
      0.73085     -1.93574      8.22386         0.001127     -0.002080      0.001203
      0.75634     -1.94234     11.43889         0.001005     -0.003970      0.002267
      0.88212     -4.99706      8.30368         0.005087      0.003142      0.017257
      2.09081      0.23429      3.39605         0.007793     -0.005301      0.000922
      4.92836      1.87816      6.46508        -0.090427      0.037497     -0.087911
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26418345 eV

  ML energy  without entropy=     -319.26418345  ML energy(sigma->0) =     -319.26418345

      MLFF:  cpu time      0.0196: real time      0.0257
     LOOP+:  cpu time      0.0196: real time      0.0257
 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:    -14.25201   -14.03976   -13.36698     1.16074    -1.06878    -0.41957
  in kB     -28.38044   -27.95777   -26.61805     2.31142    -2.12829    -0.83550
  external pressure =      -27.65 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.65 kB
  Total+kin.   -28.380     -27.958     -26.618       2.311      -2.128      -0.836
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662        -0.007995      0.009284      0.000486
      0.32492     -4.15455      4.77308        -0.003490     -0.003480      0.002787
      1.21645     -2.36188      4.80456         0.000985      0.004064     -0.000054
      0.25863     -1.98177      5.16329        -0.001013      0.001127     -0.003498
      1.42944     -2.43931      3.74009         0.001921     -0.000463      0.000463
      1.95580     -2.67757      5.53679        -0.002740      0.000311      0.001235
     -5.02586     -1.76461      9.71724         0.001835      0.002814     -0.006170
     -4.20411     -3.37859      7.78882         0.000956      0.006531      0.000159
     -3.33760     -0.86525      7.87201         0.015920      0.023407     -0.007479
     -1.75644      0.13194      9.79171        -0.004008      0.003777     -0.010113
     -1.74383      1.34494      2.42577        -0.000754     -0.000271     -0.000535
     -1.70738      1.12234      7.34569        -0.177032     -0.120605      0.112130
     -1.04263      1.89666      4.89506        -0.001977      0.001999     -0.010545
     -0.78715      3.52100      6.96736        -0.001660      0.014651     -0.002458
     -0.73928     -1.33841      7.78506        -0.002673     -0.008485      0.003476
     -0.52657     -1.04451     11.90052         0.002138     -0.000104     -0.001443
     -4.46651      1.93464      9.65242         0.000613      0.002093      0.002902
      0.72540     -3.49356      7.69117         0.001397     -0.002530      0.000006
      0.84578      5.57066      6.65886         0.001106      0.001804     -0.001997
      0.77324      1.10142      3.07490         0.001425     -0.000706     -0.000844
      0.88040     -1.86729      9.83241        -0.000386     -0.000473      0.002407
      0.87956      1.42671      6.69255         0.031944      0.001745     -0.011898
      1.47805     -4.92019      9.80412         0.001780     -0.000240      0.000902
      1.92772     -1.14818      7.53202        -0.000123     -0.002402     -0.000124
      1.94915     -0.51382      4.85102         0.000211     -0.002203     -0.001229
     -2.09022      1.05670     12.22517         0.000054     -0.000084     -0.001581
     -5.85307     -1.32821      7.24034         0.003531     -0.000798      0.001644
     -1.75005      5.95488      7.16894         0.000501      0.003094      0.000357
      3.38497      1.20157      3.38140        -0.000348     -0.001600     -0.000051
      3.69554      0.89682      6.61212         0.003267     -0.000592     -0.000789
      4.54288      3.39131      6.99062         0.000231      0.002021     -0.000856
     -4.60341     -1.84005      8.14809        -0.011119     -0.007237      0.000619
     -1.87268     -0.24974      8.20129         0.032927      0.012824     -0.010508
     -1.86761     -0.30549     11.36276         0.000252     -0.003502      0.003166
     -0.66374      5.03098      6.38562        -0.001754     -0.006594      0.004044
     -0.60652      1.96169      6.47255         0.122461      0.065568     -0.070531
     -0.56727      1.96822      3.34194        -0.000819      0.000630      0.005064
      0.73085     -1.93574      8.22386        -0.003014      0.002839     -0.002149
      0.75634     -1.94234     11.43889         0.000289      0.001297     -0.000095
      0.88212     -4.99706      8.30368        -0.001250      0.002523      0.000577
      2.09081      0.23429      3.39605        -0.001855     -0.001534      0.001173
      4.92836      1.87816      6.46508        -0.001736     -0.000499      0.001350
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26450225 eV

  ML energy  without entropy=     -319.26450225  ML energy(sigma->0) =     -319.26450225

      MLFF:  cpu time      0.0212: real time      0.0215
     LOOP+:  cpu time      0.0212: real time      0.0215
 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:    -14.59992   -14.09887   -13.47715     1.02502    -0.99153    -0.22712
  in kB     -29.07325   -28.07549   -26.83744     2.04115    -1.97446    -0.45228
  external pressure =      -28.00 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.00 kB
  Total+kin.   -29.073     -28.075     -26.837       2.041      -1.974      -0.452
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662         0.011714     -0.011796     -0.002867
      0.32492     -4.15455      4.77308        -0.003195     -0.001189     -0.001423
      1.21645     -2.36188      4.80456        -0.001718     -0.001980     -0.001111
      0.25863     -1.98177      5.16329        -0.000786     -0.000511     -0.004108
      1.42944     -2.43931      3.74009         0.001433     -0.000606      0.000485
      1.95580     -2.67757      5.53679        -0.003022      0.000188      0.001555
     -5.02586     -1.76461      9.71724        -0.001327     -0.002544      0.004063
     -4.20411     -3.37859      7.78882        -0.001907     -0.004214      0.001966
     -3.33760     -0.86525      7.87201        -0.018666     -0.027739      0.008545
     -1.75644      0.13194      9.79171         0.007506     -0.003270      0.008241
     -1.74383      1.34494      2.42577         0.000730      0.000636      0.002245
     -1.72738      1.12234      7.34569         0.174548      0.114284     -0.106473
     -1.04263      1.89666      4.89506         0.003666     -0.002592      0.009082
     -0.78715      3.52100      6.96736         0.002450     -0.013775      0.004454
     -0.73928     -1.33841      7.78506         0.002973      0.007916     -0.003946
     -0.52657     -1.04451     11.90052         0.001789     -0.001255     -0.000770
     -4.46651      1.93464      9.65242         0.002148      0.004151      0.003302
      0.72540     -3.49356      7.69117        -0.000015      0.001375      0.000229
      0.84578      5.57066      6.65886        -0.002366     -0.003044      0.000107
      0.77324      1.10142      3.07490        -0.000156     -0.000268      0.001353
      0.88040     -1.86729      9.83241        -0.001367     -0.000314     -0.001509
      0.87956      1.42671      6.69255        -0.030670     -0.000644      0.013240
      1.47805     -4.92019      9.80412         0.001016      0.000111      0.001213
      1.92772     -1.14818      7.53202        -0.001182      0.002608     -0.001559
      1.94915     -0.51382      4.85102        -0.000923      0.003920      0.003687
     -2.09022      1.05670     12.22517         0.000336     -0.000281      0.000453
     -5.85307     -1.32821      7.24034        -0.002608     -0.002951     -0.000892
     -1.75005      5.95488      7.16894         0.002573     -0.000626      0.000945
      3.38497      1.20157      3.38140        -0.001456     -0.001555      0.001419
      3.69554      0.89682      6.61212        -0.005091      0.000426     -0.000159
      4.54288      3.39131      6.99062        -0.001054      0.001382     -0.001622
     -4.60341     -1.84005      8.14809         0.008435      0.008726     -0.004390
     -1.87268     -0.24974      8.20129        -0.033399     -0.015476      0.008426
     -1.86761     -0.30549     11.36276         0.001380     -0.000782     -0.002365
     -0.66374      5.03098      6.38562        -0.002688      0.009727     -0.004776
     -0.60652      1.96169      6.47255        -0.119109     -0.060493      0.065481
     -0.56727      1.96822      3.34194         0.001300      0.002837     -0.007347
      0.73085     -1.93574      8.22386         0.004015     -0.001822      0.002447
      0.75634     -1.94234     11.43889         0.004317      0.002727      0.004184
      0.88212     -4.99706      8.30368        -0.000544     -0.000164      0.000184
      2.09081      0.23429      3.39605         0.000039     -0.001607     -0.002372
      4.92836      1.87816      6.46508         0.000881      0.000484      0.000384
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26450187 eV

  ML energy  without entropy=     -319.26450187  ML energy(sigma->0) =     -319.26450187

      MLFF:  cpu time      0.0213: real time      0.0216
     LOOP+:  cpu time      0.0213: real time      0.0216
 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:    -14.33365   -14.29354   -13.46293     1.16288    -0.92549    -0.37869
  in kB     -28.54301   -28.46313   -26.80912     2.31568    -1.84296    -0.75409
  external pressure =      -27.94 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.94 kB
  Total+kin.   -28.543     -28.463     -26.809       2.316      -1.843      -0.754
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662        -0.000349      0.002653     -0.002250
      0.32492     -4.15455      4.77308        -0.002616      0.000034     -0.000961
      1.21645     -2.36188      4.80456        -0.001427      0.000335     -0.000449
      0.25863     -1.98177      5.16329         0.000062     -0.000452     -0.004317
      1.42944     -2.43931      3.74009         0.002272     -0.000880     -0.000056
      1.95580     -2.67757      5.53679        -0.003110      0.000069      0.000792
     -5.02586     -1.76461      9.71724         0.002482      0.004643     -0.010121
     -4.20411     -3.37859      7.78882         0.001536      0.007200     -0.000560
     -3.33760     -0.86525      7.87201         0.024174      0.018834     -0.008227
     -1.75644      0.13194      9.79171         0.002452      0.001568     -0.020559
     -1.74383      1.34494      2.42577        -0.000669     -0.000259     -0.001081
     -1.71738      1.13234      7.34569        -0.117424     -0.330011      0.202648
     -1.04263      1.89666      4.89506         0.005938     -0.000725     -0.019957
     -0.78715      3.52100      6.96736         0.013938      0.040995     -0.009888
     -0.73928     -1.33841      7.78506        -0.021787      0.027835     -0.010069
     -0.52657     -1.04451     11.90052         0.001543      0.000365     -0.002941
     -4.46651      1.93464      9.65242         0.001913      0.002461      0.003122
      0.72540     -3.49356      7.69117        -0.002241      0.004199      0.000536
      0.84578      5.57066      6.65886         0.005698      0.006045     -0.003111
      0.77324      1.10142      3.07490         0.002084     -0.000592     -0.001082
      0.88040     -1.86729      9.83241        -0.003481      0.000596     -0.003731
      0.87956      1.42671      6.69255         0.012330     -0.009306     -0.001551
      1.47805     -4.92019      9.80412         0.001188      0.000204      0.000556
      1.92772     -1.14818      7.53202        -0.003714     -0.001727      0.000800
      1.94915     -0.51382      4.85102         0.000145      0.000272      0.001073
     -2.09022      1.05670     12.22517         0.000665     -0.001180     -0.002195
     -5.85307     -1.32821      7.24034         0.003998     -0.001414      0.001001
     -1.75005      5.95488      7.16894        -0.000112      0.006366      0.001748
      3.38497      1.20157      3.38140        -0.000603     -0.000633      0.000945
      3.69554      0.89682      6.61212        -0.000242     -0.000347     -0.000319
      4.54288      3.39131      6.99062        -0.000428      0.002313     -0.001980
     -4.60341     -1.84005      8.14809        -0.015650     -0.008856      0.002604
     -1.87268     -0.24974      8.20129         0.015075      0.181103     -0.093947
     -1.86761     -0.30549     11.36276        -0.001473     -0.004642      0.010234
     -0.66374      5.03098      6.38562        -0.003664     -0.018347      0.008129
     -0.60652      1.96169      6.47255         0.064356      0.079571     -0.050897
     -0.56727      1.96822      3.34194        -0.001863      0.000187      0.007194
      0.73085     -1.93574      8.22386         0.019196     -0.004823      0.003790
      0.75634     -1.94234     11.43889         0.001587      0.000704      0.003781
      0.88212     -4.99706      8.30368        -0.000669     -0.000798      0.001488
      2.09081      0.23429      3.39605        -0.000913     -0.003437     -0.001972
      4.92836      1.87816      6.46508        -0.000196     -0.000125      0.001779
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26372039 eV

  ML energy  without entropy=     -319.26372039  ML energy(sigma->0) =     -319.26372039

      MLFF:  cpu time      0.0210: real time      0.0213
     LOOP+:  cpu time      0.0210: real time      0.0213
 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:    -14.51607   -13.83878   -13.37628     1.02282    -1.14053    -0.26897
  in kB     -28.90627   -27.55755   -26.63657     2.03676    -2.27117    -0.53560
  external pressure =      -27.70 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.70 kB
  Total+kin.   -28.906     -27.558     -26.637       2.037      -2.271      -0.536
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662         0.004066     -0.005256     -0.000132
      0.32492     -4.15455      4.77308        -0.004040     -0.004655      0.002361
      1.21645     -2.36188      4.80456         0.000689      0.001740     -0.000707
      0.25863     -1.98177      5.16329        -0.001862      0.001080     -0.003282
      1.42944     -2.43931      3.74009         0.001085     -0.000203      0.000991
      1.95580     -2.67757      5.53679        -0.002647      0.000421      0.001991
     -5.02586     -1.76461      9.71724        -0.001994     -0.004388      0.008014
     -4.20411     -3.37859      7.78882        -0.002485     -0.004875      0.002674
     -3.33760     -0.86525      7.87201        -0.027171     -0.023166      0.009325
     -1.75644      0.13194      9.79171         0.000973     -0.001020      0.018777
     -1.74383      1.34494      2.42577         0.000642      0.000623      0.002791
     -1.71738      1.11234      7.34569         0.117462      0.336767     -0.206759
     -1.04263      1.89666      4.89506        -0.004192      0.000031      0.018570
     -0.78715      3.52100      6.96736        -0.012865     -0.039548      0.011733
     -0.73928     -1.33841      7.78506         0.022447     -0.028872      0.009762
     -0.52657     -1.04451     11.90052         0.002390     -0.001723      0.000726
     -4.46651      1.93464      9.65242         0.000802      0.003777      0.003078
      0.72540     -3.49356      7.69117         0.003628     -0.005379     -0.000296
      0.84578      5.57066      6.65886        -0.006954     -0.007261      0.001234
      0.77324      1.10142      3.07490        -0.000814     -0.000382      0.001590
      0.88040     -1.86729      9.83241         0.001773     -0.001401      0.004678
      0.87956      1.42671      6.69255        -0.011734      0.010244      0.003128
      1.47805     -4.92019      9.80412         0.001605     -0.000339      0.001564
      1.92772     -1.14818      7.53202         0.002439      0.001967     -0.002494
      1.94915     -0.51382      4.85102        -0.000864      0.001461      0.001402
     -2.09022      1.05670     12.22517        -0.000275      0.000814      0.001058
     -5.85307     -1.32821      7.24034        -0.003075     -0.002333     -0.000254
     -1.75005      5.95488      7.16894         0.003187     -0.003900     -0.000434
      3.38497      1.20157      3.38140        -0.001200     -0.002518      0.000434
      3.69554      0.89682      6.61212        -0.001598      0.000176     -0.000626
      4.54288      3.39131      6.99062        -0.000396      0.001087     -0.000497
     -4.60341     -1.84005      8.14809         0.012994      0.010369     -0.006333
     -1.87268     -0.24974      8.20129        -0.017130     -0.193762      0.099526
     -1.86761     -0.30549     11.36276         0.003089      0.000360     -0.009483
     -0.66374      5.03098      6.38562        -0.000747      0.021395     -0.008835
     -0.60652      1.96169      6.47255        -0.061576     -0.077406      0.047468
     -0.56727      1.96822      3.34194         0.002363      0.003284     -0.009472
      0.73085     -1.93574      8.22386        -0.018361      0.005889     -0.003517
      0.75634     -1.94234     11.43889         0.003010      0.003328      0.000287
      0.88212     -4.99706      8.30368        -0.001124      0.003176     -0.000741
      2.09081      0.23429      3.39605        -0.000894      0.000276      0.000749
      4.92836      1.87816      6.46508        -0.000644      0.000121     -0.000048
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26370773 eV

  ML energy  without entropy=     -319.26370773  ML energy(sigma->0) =     -319.26370773

      MLFF:  cpu time      0.0212: real time      0.0220
     LOOP+:  cpu time      0.0212: real time      0.0220
 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:    -14.53534   -13.94745   -13.41370     1.03668    -1.08930    -0.23906
  in kB     -28.94463   -27.77396   -26.71108     2.06438    -2.16915    -0.47605
  external pressure =      -27.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.81 kB
  Total+kin.   -28.945     -27.774     -26.711       2.064      -2.169      -0.476
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662         0.005688     -0.005972     -0.001143
      0.32492     -4.15455      4.77308        -0.003128     -0.000657     -0.000546
      1.21645     -2.36188      4.80456        -0.001651     -0.001165      0.000351
      0.25863     -1.98177      5.16329        -0.000392     -0.000371     -0.003921
      1.42944     -2.43931      3.74009         0.001753     -0.000890      0.000619
      1.95580     -2.67757      5.53679        -0.003230     -0.000307      0.000840
     -5.02586     -1.76461      9.71724        -0.001001     -0.002247      0.000796
     -4.20411     -3.37859      7.78882        -0.002304     -0.004537      0.004678
     -3.33760     -0.86525      7.87201        -0.011140     -0.012948     -0.002350
     -1.75644      0.13194      9.79171        -0.000212     -0.016864      0.034891
     -1.74383      1.34494      2.42577         0.002029      0.000767      0.004848
     -1.71738      1.12234      7.35569         0.108750      0.204739     -0.207291
     -1.04263      1.89666      4.89506        -0.010348     -0.011022      0.032038
     -0.78715      3.52100      6.96736        -0.003370     -0.012348     -0.002283
     -0.73928     -1.33841      7.78506         0.005933     -0.008634     -0.004817
     -0.52657     -1.04451     11.90052         0.004432     -0.002865      0.001995
     -4.46651      1.93464      9.65242         0.002413      0.003988      0.003155
      0.72540     -3.49356      7.69117         0.001436     -0.001492      0.000256
      0.84578      5.57066      6.65886        -0.004941     -0.004886      0.002164
      0.77324      1.10142      3.07490        -0.003013      0.001292      0.003293
      0.88040     -1.86729      9.83241         0.000205     -0.001047      0.001390
      0.87956      1.42671      6.69255        -0.014368      0.001124     -0.003021
      1.47805     -4.92019      9.80412         0.001441     -0.000055      0.001826
      1.92772     -1.14818      7.53202         0.000387      0.001709     -0.001787
      1.94915     -0.51382      4.85102        -0.001101      0.002723      0.001856
     -2.09022      1.05670     12.22517        -0.000535      0.001431      0.003155
     -5.85307     -1.32821      7.24034        -0.000571     -0.002598      0.000315
     -1.75005      5.95488      7.16894         0.001362     -0.000178      0.000823
      3.38497      1.20157      3.38140        -0.001924     -0.001771      0.001422
      3.69554      0.89682      6.61212        -0.001863      0.000317     -0.000144
      4.54288      3.39131      6.99062        -0.000069      0.000856     -0.000576
     -4.60341     -1.84005      8.14809         0.004252      0.006633     -0.003346
     -1.87268     -0.24974      8.20129        -0.011063     -0.102876      0.090247
     -1.86761     -0.30549     11.36276         0.002360      0.001036     -0.015635
     -0.66374      5.03098      6.38562         0.000114      0.009774     -0.002658
     -0.60652      1.96169      6.47255        -0.065462     -0.047330      0.080064
     -0.56727      1.96822      3.34194         0.004439      0.001641     -0.017763
      0.73085     -1.93574      8.22386        -0.005782      0.002282     -0.000707
      0.75634     -1.94234     11.43889         0.000757      0.003746      0.001188
      0.88212     -4.99706      8.30368         0.000314      0.000491     -0.001613
      2.09081      0.23429      3.39605         0.001347     -0.002117     -0.001266
      4.92836      1.87816      6.46508        -0.001945      0.000627     -0.001343
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26434680 eV

  ML energy  without entropy=     -319.26434680  ML energy(sigma->0) =     -319.26434680

      MLFF:  cpu time      0.0207: real time      0.0218
     LOOP+:  cpu time      0.0207: real time      0.0218
 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:    -14.31491   -14.18662   -13.43370     1.14972    -0.97078    -0.40614
  in kB     -28.50569   -28.25022   -26.75092     2.28947    -1.93315    -0.80877
  external pressure =      -27.84 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.84 kB
  Total+kin.   -28.506     -28.250     -26.751       2.289      -1.933      -0.809
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662        -0.001979      0.003399     -0.001245
      0.32492     -4.15455      4.77308        -0.003546     -0.004004      0.001924
      1.21645     -2.36188      4.80456         0.000908      0.003241     -0.001506
      0.25863     -1.98177      5.16329        -0.001407      0.000996     -0.003688
      1.42944     -2.43931      3.74009         0.001609     -0.000180      0.000323
      1.95580     -2.67757      5.53679        -0.002528      0.000790      0.001941
     -5.02586     -1.76461      9.71724         0.001496      0.002521     -0.002898
     -4.20411     -3.37859      7.78882         0.001362      0.006894     -0.002586
     -3.33760     -0.86525      7.87201         0.008556      0.008921      0.003269
     -1.75644      0.13194      9.79171         0.003585      0.017037     -0.036044
     -1.74383      1.34494      2.42577        -0.002068     -0.000396     -0.003158
     -1.71738      1.12234      7.33569        -0.109836     -0.204605      0.208336
     -1.04263      1.89666      4.89506         0.012267      0.010670     -0.034105
     -0.78715      3.52100      6.96736         0.004150      0.013053      0.004359
     -0.73928     -1.33841      7.78506        -0.005594      0.008078      0.004290
     -0.52657     -1.04451     11.90052        -0.000485      0.001488     -0.004185
     -4.46651      1.93464      9.65242         0.000332      0.002253      0.003049
      0.72540     -3.49356      7.69117        -0.000059      0.000338     -0.000024
      0.84578      5.57066      6.65886         0.003654      0.003630     -0.004026
      0.77324      1.10142      3.07490         0.004309     -0.002280     -0.002810
      0.88040     -1.86729      9.83241        -0.001938      0.000250     -0.000491
      0.87956      1.42671      6.69255         0.015134     -0.000107      0.004675
      1.47805     -4.92019      9.80412         0.001347     -0.000069      0.000287
      1.92772     -1.14818      7.53202        -0.001690     -0.001472      0.000105
      1.94915     -0.51382      4.85102         0.000391     -0.000989      0.000624
     -2.09022      1.05670     12.22517         0.000915     -0.001789     -0.004259
     -5.85307     -1.32821      7.24034         0.001491     -0.001146      0.000438
     -1.75005      5.95488      7.16894         0.001708      0.002640      0.000473
      3.38497      1.20157      3.38140         0.000120     -0.001383     -0.000047
      3.69554      0.89682      6.61212         0.000018     -0.000493     -0.000807
      4.54288      3.39131      6.99062        -0.000753      0.002548     -0.001905
     -4.60341     -1.84005      8.14809        -0.006944     -0.005191     -0.000413
     -1.87268     -0.24974      8.20129         0.009827      0.095386     -0.090898
     -1.86761     -0.30549     11.36276        -0.000703     -0.005297      0.016270
     -0.66374      5.03098      6.38562        -0.004507     -0.006637      0.001937
     -0.60652      1.96169      6.47255         0.068431      0.050834     -0.082253
     -0.56727      1.96822      3.34194        -0.003975      0.001819      0.015638
      0.73085     -1.93574      8.22386         0.006754     -0.001251      0.001001
      0.75634     -1.94234     11.43889         0.003800      0.000304      0.002890
      0.88212     -4.99706      8.30368        -0.002091      0.001844      0.002350
      2.09081      0.23429      3.39605        -0.003196     -0.001009      0.000071
      4.92836      1.87816      6.46508         0.001133     -0.000636      0.003098
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26433697 eV

  ML energy  without entropy=     -319.26433697  ML energy(sigma->0) =     -319.26433697

      MLFF:  cpu time      0.0281: real time      0.0284
     LOOP+:  cpu time      0.0281: real time      0.0284
 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:    -14.36096   -14.06836   -13.22004     1.08603    -1.03457    -0.32426
  in kB     -28.59738   -28.01472   -26.32544     2.16265    -2.06016    -0.64571
  external pressure =      -27.65 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.65 kB
  Total+kin.   -28.597     -28.015     -26.325       2.163      -2.060      -0.646
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662        -0.005876      0.004894     -0.000565
      0.32492     -4.15455      4.77308        -0.003822     -0.002858      0.000986
      1.21645     -2.36188      4.80456         0.000329      0.002677     -0.000522
      0.25863     -1.98177      5.16329        -0.001152      0.000769     -0.003777
      1.42944     -2.43931      3.74009         0.001695     -0.000428      0.000303
      1.95580     -2.67757      5.53679        -0.002738      0.000337      0.001497
     -5.02586     -1.76461      9.71724        -0.000930     -0.000280     -0.001067
     -4.20411     -3.37859      7.78882        -0.006488      0.007204     -0.003437
     -3.33760     -0.86525      7.87201        -0.000345     -0.000244      0.000260
     -1.75644      0.13194      9.79171         0.001921      0.001006     -0.002317
     -1.74383      1.34494      2.42577        -0.001063      0.001608      0.014808
     -1.71738      1.12234      7.34569        -0.002159      0.004327     -0.010815
     -1.03263      1.89666      4.89506        -0.090055     -0.003472      0.008299
     -0.78715      3.52100      6.96736        -0.006044      0.000055      0.000382
     -0.73928     -1.33841      7.78506        -0.000529      0.000592     -0.000171
     -0.52657     -1.04451     11.90052         0.002298     -0.000691     -0.000979
     -4.46651      1.93464      9.65242         0.001574      0.003426      0.002929
      0.72540     -3.49356      7.69117         0.001176     -0.000585      0.000104
      0.84578      5.57066      6.65886        -0.000021     -0.000277     -0.001252
      0.77324      1.10142      3.07490         0.011961     -0.009588     -0.013648
      0.88040     -1.86729      9.83241        -0.000816     -0.000708      0.000923
      0.87956      1.42671      6.69255         0.011340     -0.006750      0.019771
      1.47805     -4.92019      9.80412         0.002831     -0.000030      0.002833
      1.92772     -1.14818      7.53202        -0.000177     -0.001875      0.000078
      1.94915     -0.51382      4.85102         0.000775     -0.002563      0.001636
     -2.09022      1.05670     12.22517         0.000846      0.000011     -0.000587
     -5.85307     -1.32821      7.24034        -0.000442     -0.001082      0.000216
     -1.75005      5.95488      7.16894         0.002863     -0.001309     -0.000876
      3.38497      1.20157      3.38140         0.002516     -0.000744      0.001210
      3.69554      0.89682      6.61212         0.002743      0.000419      0.000023
      4.54288      3.39131      6.99062         0.000123      0.001056     -0.000109
     -4.60341     -1.84005      8.14809         0.000771     -0.004188     -0.003761
     -1.87268     -0.24974      8.20129        -0.000696     -0.006113      0.001235
     -1.86761     -0.30549     11.36276         0.000315     -0.002666      0.000564
     -0.66374      5.03098      6.38562        -0.002067      0.001347      0.001893
     -0.60652      1.96169      6.47255         0.045704      0.002031      0.052276
     -0.56727      1.96822      3.34194         0.050044      0.004402     -0.063044
      0.73085     -1.93574      8.22386         0.001228      0.001390     -0.000646
      0.75634     -1.94234     11.43889         0.002352      0.003218      0.001392
      0.88212     -4.99706      8.30368        -0.003269      0.000324     -0.000368
      2.09081      0.23429      3.39605        -0.010839      0.004827     -0.002975
      4.92836      1.87816      6.46508        -0.005875      0.000531     -0.002702
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26493391 eV

  ML energy  without entropy=     -319.26493391  ML energy(sigma->0) =     -319.26493391

      MLFF:  cpu time      0.0213: real time      0.0216
     LOOP+:  cpu time      0.0213: real time      0.0216
 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:    -14.49441   -14.07253   -13.62581     1.09651    -1.02285    -0.31949
  in kB     -28.86314   -28.02302   -27.13347     2.18352    -2.03683    -0.63622
  external pressure =      -28.01 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.01 kB
  Total+kin.   -28.863     -28.023     -27.133       2.184      -2.037      -0.636
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662         0.009629     -0.007473     -0.001812
      0.32492     -4.15455      4.77308        -0.002829     -0.001776      0.000397
      1.21645     -2.36188      4.80456        -0.001068     -0.000584     -0.000637
      0.25863     -1.98177      5.16329        -0.000645     -0.000151     -0.003827
      1.42944     -2.43931      3.74009         0.001664     -0.000646      0.000651
      1.95580     -2.67757      5.53679        -0.003026      0.000164      0.001282
     -5.02586     -1.76461      9.71724         0.001442      0.000535     -0.001037
     -4.20411     -3.37859      7.78882         0.005524     -0.004919      0.005544
     -3.33760     -0.86525      7.87201        -0.002289     -0.003816      0.000749
     -1.75644      0.13194      9.79171         0.001491     -0.000527      0.000540
     -1.74383      1.34494      2.42577         0.001100     -0.001291     -0.013129
     -1.71738      1.12234      7.34569         0.003486     -0.005802      0.011798
     -1.05263      1.89666      4.89506         0.093119      0.003021     -0.009520
     -0.78715      3.52100      6.96736         0.006844      0.000697      0.001575
     -0.73928     -1.33841      7.78506         0.000934     -0.001226     -0.000272
     -0.52657     -1.04451     11.90052         0.001647     -0.000681     -0.001214
     -4.46651      1.93464      9.65242         0.001146      0.002803      0.003271
      0.72540     -3.49356      7.69117         0.000216     -0.000590      0.000130
      0.84578      5.57066      6.65886        -0.001248     -0.000985     -0.000632
      0.77324      1.10142      3.07490        -0.010609      0.008530      0.013929
      0.88040     -1.86729      9.83241        -0.000922     -0.000084     -0.000008
      0.87956      1.42671      6.69255        -0.010447      0.007716     -0.018003
      1.47805     -4.92019      9.80412        -0.000035     -0.000104     -0.000692
      1.92772     -1.14818      7.53202        -0.001128      0.002114     -0.001775
      1.94915     -0.51382      4.85102        -0.001492      0.004285      0.000829
     -2.09022      1.05670     12.22517        -0.000458     -0.000365     -0.000527
     -5.85307     -1.32821      7.24034         0.001355     -0.002673      0.000533
     -1.75005      5.95488      7.16894         0.000209      0.003777      0.002181
      3.38497      1.20157      3.38140        -0.004333     -0.002409      0.000154
      3.69554      0.89682      6.61212        -0.004542     -0.000582     -0.000974
      4.54288      3.39131      6.99062        -0.000923      0.002328     -0.002376
     -4.60341     -1.84005      8.14809        -0.003445      0.005790     -0.000001
     -1.87268     -0.24974      8.20129         0.000059      0.002513     -0.002874
     -1.86761     -0.30549     11.36276         0.001340     -0.001595      0.000148
     -0.66374      5.03098      6.38562        -0.002359      0.001836     -0.002606
     -0.60652      1.96169      6.47255        -0.046439     -0.000915     -0.053225
     -0.56727      1.96822      3.34194        -0.050362     -0.000891      0.060520
      0.73085     -1.93574      8.22386        -0.000317     -0.000349      0.000934
      0.75634     -1.94234     11.43889         0.002228      0.000819      0.002683
      0.88212     -4.99706      8.30368         0.001479      0.002030      0.001112
      2.09081      0.23429      3.39605         0.009074     -0.008012      0.001779
      4.92836      1.87816      6.46508         0.004930     -0.000513      0.004400
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26491221 eV

  ML energy  without entropy=     -319.26491221  ML energy(sigma->0) =     -319.26491221

      MLFF:  cpu time      0.0213: real time      0.0217
     LOOP+:  cpu time      0.0213: real time      0.0217
 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:    -14.43759   -14.04487   -13.39956     1.10606    -1.03000    -0.32558
  in kB     -28.74998   -27.96795   -26.68293     2.20253    -2.05106    -0.64835
  external pressure =      -27.80 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.80 kB
  Total+kin.   -28.750     -27.968     -26.683       2.203      -2.051      -0.648
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662         0.004113     -0.002945     -0.000598
      0.32492     -4.15455      4.77308        -0.003265     -0.001844      0.000664
      1.21645     -2.36188      4.80456        -0.000230      0.000156     -0.000774
      0.25863     -1.98177      5.16329        -0.000748     -0.000180     -0.003450
      1.42944     -2.43931      3.74009         0.002031     -0.000509      0.000054
      1.95580     -2.67757      5.53679        -0.002885      0.000215      0.001472
     -5.02586     -1.76461      9.71724         0.000583      0.004979     -0.001615
     -4.20411     -3.37859      7.78882         0.003857      0.009801     -0.015108
     -3.33760     -0.86525      7.87201         0.001752      0.001406     -0.000261
     -1.75644      0.13194      9.79171         0.002726      0.001566     -0.002858
     -1.74383      1.34494      2.42577         0.003690     -0.005250      0.008459
     -1.71738      1.12234      7.34569         0.002937     -0.001087     -0.010347
     -1.04263      1.90666      4.89506        -0.002041     -0.052916     -0.001539
     -0.78715      3.52100      6.96736         0.002639      0.010501      0.019207
     -0.73928     -1.33841      7.78506         0.000176      0.000882     -0.001172
     -0.52657     -1.04451     11.90052         0.001870     -0.000337     -0.001296
     -4.46651      1.93464      9.65242         0.001371      0.003118      0.003215
      0.72540     -3.49356      7.69117         0.000483     -0.000216     -0.000009
      0.84578      5.57066      6.65886         0.002303      0.001996     -0.000628
      0.77324      1.10142      3.07490        -0.009701     -0.001748      0.008629
      0.88040     -1.86729      9.83241        -0.001215     -0.000061     -0.000328
      0.87956      1.42671      6.69255        -0.005718     -0.005483     -0.006067
      1.47805     -4.92019      9.80412         0.001366     -0.000618      0.002149
      1.92772     -1.14818      7.53202        -0.000670      0.000726     -0.001245
      1.94915     -0.51382      4.85102        -0.001656      0.002195      0.001607
     -2.09022      1.05670     12.22517         0.000316      0.000224     -0.000496
     -5.85307     -1.32821      7.24034        -0.001470     -0.000657     -0.001050
     -1.75005      5.95488      7.16894        -0.001152      0.005325      0.003097
      3.38497      1.20157      3.38140        -0.002348     -0.001407      0.000896
      3.69554      0.89682      6.61212        -0.001111     -0.000146     -0.000414
      4.54288      3.39131      6.99062        -0.000741      0.000537     -0.002173
     -4.60341     -1.84005      8.14809        -0.001085     -0.010511      0.000350
     -1.87268     -0.24974      8.20129        -0.003776     -0.008058      0.002420
     -1.86761     -0.30549     11.36276        -0.001165     -0.003657      0.001254
     -0.66374      5.03098      6.38562        -0.003290     -0.011258     -0.001817
     -0.60652      1.96169      6.47255         0.001324      0.032850      0.007814
     -0.56727      1.96822      3.34194         0.002558      0.033296     -0.011369
      0.73085     -1.93574      8.22386         0.001196     -0.000869      0.001024
      0.75634     -1.94234     11.43889         0.004599      0.002120      0.003963
      0.88212     -4.99706      8.30368        -0.000057      0.001493      0.000259
      2.09081      0.23429      3.39605         0.004884     -0.005929     -0.001930
      4.92836      1.87816      6.46508        -0.002447      0.002303      0.000013
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26511491 eV

  ML energy  without entropy=     -319.26511491  ML energy(sigma->0) =     -319.26511491

      MLFF:  cpu time      0.0213: real time      0.0216
     LOOP+:  cpu time      0.0213: 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:    -14.41593   -14.09724   -13.45085     1.07685    -1.02734    -0.31844
  in kB     -28.70685   -28.07223   -26.78506     2.14436    -2.04576    -0.63412
  external pressure =      -27.85 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.85 kB
  Total+kin.   -28.707     -28.072     -26.785       2.144      -2.046      -0.634
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662        -0.000396      0.000363     -0.001815
      0.32492     -4.15455      4.77308        -0.003384     -0.002796      0.000715
      1.21645     -2.36188      4.80456        -0.000518      0.001934     -0.000378
      0.25863     -1.98177      5.16329        -0.001039      0.000792     -0.004154
      1.42944     -2.43931      3.74009         0.001338     -0.000560      0.000889
      1.95580     -2.67757      5.53679        -0.002881      0.000280      0.001307
     -5.02586     -1.76461      9.71724        -0.000057     -0.004651     -0.000493
     -4.20411     -3.37859      7.78882        -0.004729     -0.007472      0.017033
     -3.33760     -0.86525      7.87201        -0.004387     -0.005461      0.001262
     -1.75644      0.13194      9.79171         0.000682     -0.001093      0.001086
     -1.74383      1.34494      2.42577        -0.003706      0.005623     -0.006748
     -1.71738      1.12234      7.34569        -0.001654     -0.000331      0.011342
     -1.04263      1.88666      4.89506         0.004453      0.052444     -0.000010
     -0.78715      3.52100      6.96736        -0.001859     -0.009688     -0.016995
     -0.73928     -1.33841      7.78506         0.000231     -0.001510      0.000733
     -0.52657     -1.04451     11.90052         0.002071     -0.001038     -0.000895
     -4.46651      1.93464      9.65242         0.001344      0.003113      0.002984
      0.72540     -3.49356      7.69117         0.000909     -0.000963      0.000247
      0.84578      5.57066      6.65886        -0.003576     -0.003254     -0.001249
      0.77324      1.10142      3.07490         0.010997      0.000838     -0.008166
      0.88040     -1.86729      9.83241        -0.000518     -0.000735      0.001248
      0.87956      1.42671      6.69255         0.006502      0.006594      0.007565
      1.47805     -4.92019      9.80412         0.001428      0.000482     -0.000008
      1.92772     -1.14818      7.53202        -0.000630     -0.000476     -0.000448
      1.94915     -0.51382      4.85102         0.000942     -0.000441      0.000851
     -2.09022      1.05670     12.22517         0.000066     -0.000580     -0.000615
     -5.85307     -1.32821      7.24034         0.002379     -0.003094      0.001791
     -1.75005      5.95488      7.16894         0.004209     -0.002846     -0.001788
      3.38497      1.20157      3.38140         0.000534     -0.001751      0.000474
      3.69554      0.89682      6.61212        -0.000697     -0.000027     -0.000530
      4.54288      3.39131      6.99062        -0.000054      0.002847     -0.000301
     -4.60341     -1.84005      8.14809        -0.001588      0.012102     -0.004063
     -1.87268     -0.24974      8.20129         0.003149      0.004478     -0.004087
     -1.86761     -0.30549     11.36276         0.002827     -0.000596     -0.000550
     -0.66374      5.03098      6.38562        -0.001142      0.014387      0.001039
     -0.60652      1.96169      6.47255        -0.001613     -0.032015     -0.009943
     -0.56727      1.96822      3.34194        -0.002487     -0.030073      0.010350
      0.73085     -1.93574      8.22386        -0.000294      0.001915     -0.000743
      0.75634     -1.94234     11.43889        -0.000016      0.001918      0.000116
      0.88212     -4.99706      8.30368        -0.001727      0.000868      0.000481
      2.09081      0.23429      3.39605        -0.006644      0.002751      0.000779
      4.92836      1.87816      6.46508         0.001535     -0.002278      0.001687
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26512033 eV

  ML energy  without entropy=     -319.26512033  ML energy(sigma->0) =     -319.26512033

      MLFF:  cpu time      0.0201: real time      0.0224
     LOOP+:  cpu time      0.0201: real time      0.0224
 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:    -14.41472   -14.07691   -13.42929     1.07611    -0.98177    -0.06892
  in kB     -28.70444   -28.03176   -26.74213     2.14288    -1.95503    -0.13723
  external pressure =      -27.83 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.83 kB
  Total+kin.   -28.704     -28.032     -26.742       2.143      -1.955      -0.137
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662        -0.009375      0.006912      0.002287
      0.32492     -4.15455      4.77308        -0.001867     -0.001880     -0.000037
      1.21645     -2.36188      4.80456        -0.000080      0.000370     -0.000259
      0.25863     -1.98177      5.16329        -0.000799      0.000106     -0.003798
      1.42944     -2.43931      3.74009         0.001564     -0.000920      0.000542
      1.95580     -2.67757      5.53679        -0.003141      0.000129      0.001195
     -5.02586     -1.76461      9.71724         0.000219     -0.000043     -0.007143
     -4.20411     -3.37859      7.78882        -0.008060     -0.026963      0.018150
     -3.33760     -0.86525      7.87201        -0.007313     -0.009996      0.000458
     -1.75644      0.13194      9.79171         0.001408     -0.001823      0.005425
     -1.74383      1.34494      2.42577         0.019753      0.003536      0.038853
     -1.71738      1.12234      7.34569        -0.009246     -0.020153      0.033824
     -1.04263      1.89666      4.90506         0.005062     -0.001785     -0.570057
     -0.78715      3.52100      6.96736         0.004307      0.031333      0.020236
     -0.73928     -1.33841      7.78506         0.001975     -0.005948      0.000679
     -0.52657     -1.04451     11.90052         0.002934     -0.001064     -0.000698
     -4.46651      1.93464      9.65242         0.001036      0.002893      0.003121
      0.72540     -3.49356      7.69117         0.000597     -0.001658      0.000469
      0.84578      5.57066      6.65886         0.002427      0.003402     -0.001467
      0.77324      1.10142      3.07490        -0.027025      0.013455      0.011784
      0.88040     -1.86729      9.83241        -0.000351     -0.001237      0.001548
      0.87956      1.42671      6.69255         0.028553     -0.009971      0.014908
      1.47805     -4.92019      9.80412         0.003279     -0.001472      0.007805
      1.92772     -1.14818      7.53202         0.000807     -0.002623      0.000015
      1.94915     -0.51382      4.85102        -0.000521      0.001588     -0.002795
     -2.09022      1.05670     12.22517        -0.000128      0.000317      0.000244
     -5.85307     -1.32821      7.24034         0.002713     -0.004985      0.001257
     -1.75005      5.95488      7.16894        -0.003182      0.010005      0.002541
      3.38497      1.20157      3.38140        -0.005022     -0.001575      0.000414
      3.69554      0.89682      6.61212         0.008096      0.001384     -0.000066
      4.54288      3.39131      6.99062         0.003537     -0.002345     -0.000366
     -4.60341     -1.84005      8.14809        -0.003155      0.021538      0.003999
     -1.87268     -0.24974      8.20129         0.004988      0.018502     -0.010630
     -1.86761     -0.30549     11.36276        -0.000225     -0.002761     -0.001761
     -0.66374      5.03098      6.38562        -0.002216     -0.020846      0.008595
     -0.60652      1.96169      6.47255         0.053568      0.009605      0.214700
     -0.56727      1.96822      3.34194        -0.055839     -0.008922      0.214724
      0.73085     -1.93574      8.22386        -0.001175      0.003699     -0.001270
      0.75634     -1.94234     11.43889        -0.000500      0.005321      0.000183
      0.88212     -4.99706      8.30368        -0.000076      0.001684     -0.002127
      2.09081      0.23429      3.39605         0.014153     -0.012654      0.004491
      4.92836      1.87816      6.46508        -0.021681      0.005848     -0.009975
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26252716 eV

  ML energy  without entropy=     -319.26252716  ML energy(sigma->0) =     -319.26252716

      MLFF:  cpu time      0.0203: real time      0.0219
     LOOP+:  cpu time      0.0203: real time      0.0219
 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:    -14.43343   -14.06315   -13.38066     1.10782    -1.07566    -0.57567
  in kB     -28.74170   -28.00435   -26.64530     2.20603    -2.14199    -1.14635
  external pressure =      -27.80 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.80 kB
  Total+kin.   -28.742     -28.004     -26.645       2.206      -2.142      -1.146
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662         0.013089     -0.009449     -0.004680
      0.32492     -4.15455      4.77308        -0.004770     -0.002741      0.001411
      1.21645     -2.36188      4.80456        -0.000649      0.001702     -0.000909
      0.25863     -1.98177      5.16329        -0.000995      0.000502     -0.003805
      1.42944     -2.43931      3.74009         0.001773     -0.000126      0.000442
      1.95580     -2.67757      5.53679        -0.002625      0.000360      0.001580
     -5.02586     -1.76461      9.71724         0.000259      0.000290      0.005038
     -4.20411     -3.37859      7.78882         0.007191      0.029450     -0.016098
     -3.33760     -0.86525      7.87201         0.004653      0.005932      0.000557
     -1.75644      0.13194      9.79171         0.001990      0.002287     -0.007151
     -1.74383      1.34494      2.42577        -0.020070     -0.003328     -0.037762
     -1.71738      1.12234      7.34569         0.010373      0.018368     -0.032304
     -1.04263      1.89666      4.88506        -0.012762     -0.000258      0.568800
     -0.78715      3.52100      6.96736        -0.003432     -0.030236     -0.018140
     -0.73928     -1.33841      7.78506        -0.001553      0.005243     -0.001112
     -0.52657     -1.04451     11.90052         0.001009     -0.000308     -0.001490
     -4.46651      1.93464      9.65242         0.001685      0.003333      0.003079
      0.72540     -3.49356      7.69117         0.000796      0.000478     -0.000238
      0.84578      5.57066      6.65886        -0.003689     -0.004635     -0.000418
      0.77324      1.10142      3.07490         0.028461     -0.014516     -0.011268
      0.88040     -1.86729      9.83241        -0.001384      0.000443     -0.000630
      0.87956      1.42671      6.69255        -0.027496      0.010912     -0.013406
      1.47805     -4.92019      9.80412        -0.000505      0.001331     -0.005701
      1.92772     -1.14818      7.53202        -0.002103      0.002861     -0.001706
      1.94915     -0.51382      4.85102        -0.000183      0.000126      0.005263
     -2.09022      1.05670     12.22517         0.000509     -0.000671     -0.001355
     -5.85307     -1.32821      7.24034        -0.001813      0.001240     -0.000506
     -1.75005      5.95488      7.16894         0.006242     -0.007531     -0.001246
      3.38497      1.20157      3.38140         0.003217     -0.001586      0.000953
      3.69554      0.89682      6.61212        -0.009925     -0.001564     -0.000884
      4.54288      3.39131      6.99062        -0.004368      0.005753     -0.002103
     -4.60341     -1.84005      8.14809         0.000552     -0.020035     -0.007816
     -1.87268     -0.24974      8.20129        -0.005600     -0.021982      0.008922
     -1.86761     -0.30549     11.36276         0.001878     -0.001501      0.002443
     -0.66374      5.03098      6.38562        -0.002190      0.023979     -0.009244
     -0.60652      1.96169      6.47255        -0.049307     -0.007786     -0.201205
     -0.56727      1.96822      3.34194         0.061355      0.013278     -0.231714
      0.73085     -1.93574      8.22386         0.002060     -0.002640      0.001552
      0.75634     -1.94234     11.43889         0.005092     -0.001305      0.003890
      0.88212     -4.99706      8.30368        -0.001710      0.000676      0.002894
      2.09081      0.23429      3.39605        -0.015962      0.009512     -0.005685
      4.92836      1.87816      6.46508         0.020907     -0.005855      0.011752
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26254105 eV

  ML energy  without entropy=     -319.26254105  ML energy(sigma->0) =     -319.26254105

      MLFF:  cpu time      0.0210: real time      0.0219
     LOOP+:  cpu time      0.0210: real time      0.0219
 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:    -14.40698   -14.01621   -13.42896     1.09112    -1.02783    -0.33437
  in kB     -28.68903   -27.91088   -26.74147     2.17278    -2.04675    -0.66584
  external pressure =      -27.78 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.78 kB
  Total+kin.   -28.689     -27.911     -26.741       2.173      -2.047      -0.666
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662        -0.004065      0.003434      0.000027
      0.32492     -4.15455      4.77308        -0.005369     -0.005509      0.000914
      1.21645     -2.36188      4.80456         0.000813      0.000907     -0.001063
      0.25863     -1.98177      5.16329        -0.001294      0.000942     -0.003896
      1.42944     -2.43931      3.74009         0.001495      0.001772      0.002318
      1.95580     -2.67757      5.53679        -0.001989      0.000654      0.001455
     -5.02586     -1.76461      9.71724        -0.005932     -0.002111      0.003867
     -4.20411     -3.37859      7.78882        -0.000859      0.001170      0.001026
     -3.33760     -0.86525      7.87201        -0.000685     -0.000943      0.000125
     -1.75644      0.13194      9.79171         0.002829      0.001915     -0.004587
     -1.74383      1.34494      2.42577         0.000556      0.000008      0.001188
     -1.71738      1.12234      7.34569        -0.001402      0.012638     -0.003277
     -1.04263      1.89666      4.89506        -0.005566      0.001970      0.003164
     -0.77715      3.52100      6.96736        -0.057163      0.005665      0.011345
     -0.73928     -1.33841      7.78506        -0.000665      0.001266     -0.000906
     -0.52657     -1.04451     11.90052         0.004101     -0.000846     -0.001125
     -4.46651      1.93464      9.65242         0.002143      0.004475      0.003613
      0.72540     -3.49356      7.69117         0.000617     -0.000522     -0.000210
      0.84578      5.57066      6.65886         0.008900      0.019809     -0.004175
      0.77324      1.10142      3.07490         0.001461     -0.002020     -0.000291
      0.88040     -1.86729      9.83241        -0.000473     -0.000559      0.000303
      0.87956      1.42671      6.69255         0.007014     -0.019467     -0.002089
      1.47805     -4.92019      9.80412         0.001729      0.000152      0.001025
      1.92772     -1.14818      7.53202        -0.000244     -0.002305     -0.000131
      1.94915     -0.51382      4.85102         0.000067     -0.002156     -0.001983
     -2.09022      1.05670     12.22517         0.000628      0.002554      0.000391
     -5.85307     -1.32821      7.24034         0.001105     -0.001709      0.000784
     -1.75005      5.95488      7.16894        -0.000534     -0.013798     -0.003476
      3.38497      1.20157      3.38140        -0.002147     -0.003008     -0.000205
      3.69554      0.89682      6.61212         0.001015     -0.000167     -0.000644
      4.54288      3.39131      6.99062         0.000505      0.001730     -0.001122
     -4.60341     -1.84005      8.14809        -0.000963     -0.000118     -0.002559
     -1.87268     -0.24974      8.20129        -0.000198     -0.005524      0.003420
     -1.86761     -0.30549     11.36276        -0.006655     -0.007745      0.002133
     -0.66374      5.03098      6.38562         0.029349      0.015190     -0.006762
     -0.60652      1.96169      6.47255         0.033128     -0.017470     -0.005659
     -0.56727      1.96822      3.34194         0.000476      0.002655     -0.001268
      0.73085     -1.93574      8.22386         0.000989      0.001196      0.000240
      0.75634     -1.94234     11.43889         0.000124      0.002516      0.002258
      0.88212     -4.99706      8.30368         0.000018      0.000356     -0.000081
      2.09081      0.23429      3.39605        -0.000831      0.003244      0.004994
      4.92836      1.87816      6.46508        -0.002025     -0.000238      0.000919
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26509673 eV

  ML energy  without entropy=     -319.26509673  ML energy(sigma->0) =     -319.26509673

      MLFF:  cpu time      0.0200: real time      0.0228
     LOOP+:  cpu time      0.0200: real time      0.0228
 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:    -14.44747   -14.12713   -13.41880     1.09191    -1.02929    -0.30926
  in kB     -28.76967   -28.13175   -26.72123     2.17435    -2.04965    -0.61584
  external pressure =      -27.87 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.87 kB
  Total+kin.   -28.770     -28.132     -26.721       2.174      -2.050      -0.616
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662         0.007775     -0.006001     -0.002416
      0.32492     -4.15455      4.77308        -0.001251      0.000896      0.000461
      1.21645     -2.36188      4.80456        -0.001550      0.001183     -0.000091
      0.25863     -1.98177      5.16329        -0.000504     -0.000322     -0.003697
      1.42944     -2.43931      3.74009         0.001860     -0.002848     -0.001420
      1.95580     -2.67757      5.53679        -0.003784     -0.000165      0.001334
     -5.02586     -1.76461      9.71724         0.006445      0.002378     -0.005955
     -4.20411     -3.37859      7.78882        -0.000091      0.001149      0.001107
     -3.33760     -0.86525      7.87201        -0.001957     -0.003111      0.000890
     -1.75644      0.13194      9.79171         0.000583     -0.001443      0.002823
     -1.74383      1.34494      2.42577        -0.000573      0.000355      0.000526
     -1.71738      1.12234      7.34569         0.002709     -0.014163      0.004243
     -1.04263      1.89666      4.89506         0.007323     -0.002528     -0.004572
     -0.79715      3.52100      6.96736         0.058450     -0.004575     -0.010160
     -0.73928     -1.33841      7.78506         0.001069     -0.001899      0.000463
     -0.52657     -1.04451     11.90052        -0.000168     -0.000518     -0.001071
     -4.46651      1.93464      9.65242         0.000560      0.001748      0.002588
      0.72540     -3.49356      7.69117         0.000774     -0.000659      0.000452
      0.84578      5.57066      6.65886        -0.010063     -0.020812      0.002273
      0.77324      1.10142      3.07490        -0.000185      0.001036      0.000798
      0.88040     -1.86729      9.83241        -0.001264     -0.000233      0.000611
      0.87956      1.42671      6.69255        -0.006148      0.020280      0.003600
      1.47805     -4.92019      9.80412         0.001065     -0.000280      0.001089
      1.92772     -1.14818      7.53202        -0.001046      0.002545     -0.001557
      1.94915     -0.51382      4.85102        -0.000774      0.003903      0.004445
     -2.09022      1.05670     12.22517        -0.000246     -0.002921     -0.001510
     -5.85307     -1.32821      7.24034        -0.000192     -0.002041     -0.000022
     -1.75005      5.95488      7.16894         0.003610      0.016339      0.004790
      3.38497      1.20157      3.38140         0.000333     -0.000158      0.001573
      3.69554      0.89682      6.61212        -0.002841     -0.000012     -0.000306
      4.54288      3.39131      6.99062        -0.001318      0.001677     -0.001365
     -4.60341     -1.84005      8.14809        -0.001655      0.001621     -0.001274
     -1.87268     -0.24974      8.20129        -0.000414      0.001954     -0.005051
     -1.86761     -0.30549     11.36276         0.008310      0.003488     -0.001418
     -0.66374      5.03098      6.38562        -0.034143     -0.013313      0.006545
     -0.60652      1.96169      6.47255        -0.033475      0.019410      0.004918
     -0.56727      1.96822      3.34194         0.000021      0.000811     -0.001019
      0.73085     -1.93574      8.22386        -0.000080     -0.000149      0.000041
      0.75634     -1.94234     11.43889         0.004449      0.001511      0.001815
      0.88212     -4.99706      8.30368        -0.001797      0.002001      0.000829
      2.09081      0.23429      3.39605        -0.000987     -0.006363     -0.006123
      4.92836      1.87816      6.46508         0.001170      0.000232      0.000814
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26508728 eV

  ML energy  without entropy=     -319.26508728  ML energy(sigma->0) =     -319.26508728

      MLFF:  cpu time      0.0208: real time      0.0222
     LOOP+:  cpu time      0.0208: real time      0.0222
 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:    -14.42621   -14.01489   -13.40922     1.14878    -1.31811    -0.31747
  in kB     -28.72732   -27.90826   -26.70216     2.28760    -2.62480    -0.63219
  external pressure =      -27.78 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.78 kB
  Total+kin.   -28.727     -27.908     -26.702       2.288      -2.625      -0.632
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662         0.012038     -0.009415     -0.003830
      0.32492     -4.15455      4.77308        -0.004183     -0.003458      0.001457
      1.21645     -2.36188      4.80456         0.000109      0.001997     -0.001428
      0.25863     -1.98177      5.16329        -0.001067      0.000182     -0.003492
      1.42944     -2.43931      3.74009         0.002988     -0.000157     -0.001582
      1.95580     -2.67757      5.53679        -0.002972      0.000313      0.001576
     -5.02586     -1.76461      9.71724         0.000724      0.008251     -0.030327
     -4.20411     -3.37859      7.78882        -0.000511     -0.003506      0.001353
     -3.33760     -0.86525      7.87201         0.005774      0.003769     -0.003504
     -1.75644      0.13194      9.79171         0.004825      0.004097     -0.010250
     -1.74383      1.34494      2.42577         0.000821      0.000866      0.004729
     -1.71738      1.12234      7.34569         0.014701      0.039230     -0.012138
     -1.04263      1.89666      4.89506         0.000547      0.009869      0.030033
     -0.78715      3.53100      6.96736         0.004103     -0.553756      0.029001
     -0.73928     -1.33841      7.78506        -0.001936      0.005523     -0.001771
     -0.52657     -1.04451     11.90052         0.005900     -0.001013     -0.001142
     -4.46651      1.93464      9.65242         0.001104      0.003298      0.003019
      0.72540     -3.49356      7.69117         0.000732      0.000959      0.000009
      0.84578      5.57066      6.65886         0.027780      0.025853     -0.006660
      0.77324      1.10142      3.07490        -0.006547      0.005833      0.004991
      0.88040     -1.86729      9.83241        -0.001060      0.000033     -0.000454
      0.87956      1.42671      6.69255        -0.023766      0.026606      0.006001
      1.47805     -4.92019      9.80412         0.001675      0.000426      0.002087
      1.92772     -1.14818      7.53202        -0.002056      0.003522     -0.001524
      1.94915     -0.51382      4.85102        -0.002354      0.004137      0.008880
     -2.09022      1.05670     12.22517         0.002035      0.003999      0.000452
     -5.85307     -1.32821      7.24034        -0.000448     -0.001543     -0.003060
     -1.75005      5.95488      7.16894        -0.012943      0.040870      0.013217
      3.38497      1.20157      3.38140         0.001627      0.003275      0.003314
      3.69554      0.89682      6.61212        -0.004217      0.000104      0.000344
      4.54288      3.39131      6.99062        -0.000446      0.000979     -0.001220
     -4.60341     -1.84005      8.14809        -0.006798      0.003336      0.012937
     -1.87268     -0.24974      8.20129        -0.005268     -0.018909      0.014239
     -1.86761     -0.30549     11.36276        -0.013690     -0.012076      0.004318
     -0.66374      5.03098      6.38562         0.012657      0.234039     -0.076631
     -0.60652      1.96169      6.47255        -0.020646      0.187122      0.050445
     -0.56727      1.96822      3.34194         0.006207      0.004165     -0.017050
      0.73085     -1.93574      8.22386         0.002104     -0.002433      0.001314
      0.75634     -1.94234     11.43889         0.001601      0.003053      0.003650
      0.88212     -4.99706      8.30368        -0.002249     -0.002057     -0.001164
      2.09081      0.23429      3.39605         0.003264     -0.017989     -0.019209
      4.92836      1.87816      6.46508        -0.000162      0.000606     -0.000931
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26261491 eV

  ML energy  without entropy=     -319.26261491  ML energy(sigma->0) =     -319.26261491

      MLFF:  cpu time      0.0207: real time      0.0217
     LOOP+:  cpu time      0.0207: real time      0.0217
 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:    -14.42565   -14.09321   -13.43224     1.03329    -0.74095    -0.32850
  in kB     -28.72620   -28.06421   -26.74801     2.05761    -1.47548    -0.65415
  external pressure =      -27.85 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.85 kB
  Total+kin.   -28.726     -28.064     -26.748       2.058      -1.475      -0.654
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662        -0.008362      0.006903      0.001427
      0.32492     -4.15455      4.77308        -0.002466     -0.001193     -0.000084
      1.21645     -2.36188      4.80456        -0.000837      0.000109      0.000263
      0.25863     -1.98177      5.16329        -0.000738      0.000439     -0.004102
      1.42944     -2.43931      3.74009         0.000273     -0.000852      0.002620
      1.95580     -2.67757      5.53679        -0.002787      0.000171      0.001183
     -5.02586     -1.76461      9.71724        -0.000221     -0.008097      0.028188
     -4.20411     -3.37859      7.78882        -0.000434      0.005831      0.000730
     -3.33760     -0.86525      7.87201        -0.008407     -0.007816      0.004507
     -1.75644      0.13194      9.79171        -0.001404     -0.003624      0.008508
     -1.74383      1.34494      2.42577        -0.000851     -0.000502     -0.003014
     -1.71738      1.12234      7.34569        -0.013719     -0.041302      0.013256
     -1.04263      1.89666      4.89506         0.001195     -0.010318     -0.031537
     -0.78715      3.51100      6.96736        -0.006149      0.554000     -0.016190
     -0.73928     -1.33841      7.78506         0.002345     -0.006204      0.001355
     -0.52657     -1.04451     11.90052        -0.001960     -0.000361     -0.001047
     -4.46651      1.93464      9.65242         0.001629      0.002945      0.003177
      0.72540     -3.49356      7.69117         0.000661     -0.002139      0.000228
      0.84578      5.57066      6.65886        -0.028787     -0.026931      0.004722
      0.77324      1.10142      3.07490         0.007836     -0.006827     -0.004519
      0.88040     -1.86729      9.83241        -0.000675     -0.000829      0.001373
      0.87956      1.42671      6.69255         0.024870     -0.025770     -0.004522
      1.47805     -4.92019      9.80412         0.001120     -0.000550      0.000032
      1.92772     -1.14818      7.53202         0.000767     -0.003290     -0.000158
      1.94915     -0.51382      4.85102         0.001666     -0.002446     -0.006433
     -2.09022      1.05670     12.22517        -0.001656     -0.004360     -0.001568
     -5.85307     -1.32821      7.24034         0.001350     -0.002209      0.003824
     -1.75005      5.95488      7.16894         0.015726     -0.037832     -0.011810
      3.38497      1.20157      3.38140        -0.003431     -0.006429     -0.001935
      3.69554      0.89682      6.61212         0.002400     -0.000275     -0.001284
      4.54288      3.39131      6.99062        -0.000376      0.002426     -0.001253
     -4.60341     -1.84005      8.14809         0.004183     -0.001815     -0.016681
     -1.87268     -0.24974      8.20129         0.004640      0.015408     -0.015925
     -1.86761     -0.30549     11.36276         0.015279      0.007767     -0.003639
     -0.66374      5.03098      6.38562        -0.015814     -0.216971      0.069802
     -0.60652      1.96169      6.47255         0.022385     -0.199412     -0.056195
     -0.56727      1.96822      3.34194        -0.005708     -0.000696      0.014801
      0.73085     -1.93574      8.22386        -0.001219      0.003507     -0.001040
      0.75634     -1.94234     11.43889         0.002977      0.000985      0.000430
      0.88212     -4.99706      8.30368         0.000451      0.004380      0.001897
      2.09081      0.23429      3.39605        -0.005067      0.014797      0.017945
      4.92836      1.87816      6.46508        -0.000684     -0.000617      0.002671
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26260874 eV

  ML energy  without entropy=     -319.26260874  ML energy(sigma->0) =     -319.26260874

      MLFF:  cpu time      0.0212: real time      0.0215
     LOOP+:  cpu time      0.0212: real time      0.0215
 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:    -14.42073   -14.29178   -13.53037     1.09365    -1.01441    -0.32540
  in kB     -28.71642   -28.45963   -26.94342     2.17782    -2.02001    -0.64799
  external pressure =      -28.04 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.04 kB
  Total+kin.   -28.716     -28.460     -26.943       2.178      -2.020      -0.648
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662         0.003068     -0.002472     -0.002022
      0.32492     -4.15455      4.77308        -0.001284      0.000211      0.000195
      1.21645     -2.36188      4.80456        -0.001736      0.001495     -0.000644
      0.25863     -1.98177      5.16329        -0.000685      0.000062     -0.003875
      1.42944     -2.43931      3.74009         0.002788     -0.002106      0.000624
      1.95580     -2.67757      5.53679        -0.002691     -0.000127      0.001048
     -5.02586     -1.76461      9.71724        -0.000347     -0.015813      0.018209
     -4.20411     -3.37859      7.78882        -0.001475      0.001259      0.003873
     -3.33760     -0.86525      7.87201        -0.004826     -0.004402      0.002629
     -1.75644      0.13194      9.79171         0.000938     -0.000861     -0.000526
     -1.74383      1.34494      2.42577         0.001777      0.000994      0.004593
     -1.71738      1.12234      7.34569        -0.002811     -0.011531     -0.002877
     -1.04263      1.89666      4.89506         0.000243      0.017655      0.018352
     -0.78715      3.52100      6.97736         0.011142      0.022687     -0.110597
     -0.73928     -1.33841      7.78506        -0.000186     -0.001432      0.000351
     -0.52657     -1.04451     11.90052         0.002126     -0.000716     -0.000920
     -4.46651      1.93464      9.65242         0.000177      0.001574      0.002725
      0.72540     -3.49356      7.69117         0.000715     -0.000594      0.000602
      0.84578      5.57066      6.65886        -0.000989     -0.001165     -0.006366
      0.77324      1.10142      3.07490        -0.002645      0.001596      0.002210
      0.88040     -1.86729      9.83241        -0.000759     -0.000509      0.000885
      0.87956      1.42671      6.69255         0.001417     -0.000076     -0.005377
      1.47805     -4.92019      9.80412         0.001596      0.000085      0.001640
      1.92772     -1.14818      7.53202        -0.000762      0.000718     -0.000564
      1.94915     -0.51382      4.85102        -0.000572      0.003197      0.001101
     -2.09022      1.05670     12.22517         0.000135     -0.000875     -0.000570
     -5.85307     -1.32821      7.24034         0.002363     -0.002483      0.003833
     -1.75005      5.95488      7.16894        -0.001490      0.009153     -0.004132
      3.38497      1.20157      3.38140        -0.001289     -0.001050      0.000823
      3.69554      0.89682      6.61212        -0.000786      0.000143     -0.000114
      4.54288      3.39131      6.99062         0.000431      0.001693     -0.000867
     -4.60341     -1.84005      8.14809         0.002656      0.001128     -0.014566
     -1.87268     -0.24974      8.20129         0.002769      0.002488     -0.002699
     -1.86761     -0.30549     11.36276         0.002848     -0.000432     -0.000596
     -0.66374      5.03098      6.38562        -0.008815     -0.072763      0.060783
     -0.60652      1.96169      6.47255        -0.006679      0.054113      0.048425
     -0.56727      1.96822      3.34194         0.004723      0.001375     -0.013053
      0.73085     -1.93574      8.22386         0.000187      0.000683     -0.000392
      0.75634     -1.94234     11.43889         0.000311      0.001820      0.000291
      0.88212     -4.99706      8.30368        -0.001236      0.001060      0.000208
      2.09081      0.23429      3.39605         0.002083     -0.005780     -0.001387
      4.92836      1.87816      6.46508        -0.002431     -0.000004     -0.001251
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26483376 eV

  ML energy  without entropy=     -319.26483376  ML energy(sigma->0) =     -319.26483376

      MLFF:  cpu time      0.0196: real time      0.0226
     LOOP+:  cpu time      0.0196: real time      0.0226
 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:    -14.43249   -13.84641   -13.31913     1.08939    -1.04290    -0.31816
  in kB     -28.73984   -27.57276   -26.52276     2.16933    -2.07676    -0.63356
  external pressure =      -27.61 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.61 kB
  Total+kin.   -28.740     -27.573     -26.523       2.169      -2.077      -0.634
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662         0.000676     -0.000110     -0.000371
      0.32492     -4.15455      4.77308        -0.005328     -0.004825      0.001186
      1.21645     -2.36188      4.80456         0.000961      0.000594     -0.000543
      0.25863     -1.98177      5.16329        -0.001115      0.000561     -0.003719
      1.42944     -2.43931      3.74009         0.000583      0.001020      0.000323
      1.95580     -2.67757      5.53679        -0.003065      0.000608      0.001744
     -5.02586     -1.76461      9.71724         0.000797      0.016396     -0.020569
     -4.20411     -3.37859      7.78882         0.000534      0.001055     -0.001769
     -3.33760     -0.86525      7.87201         0.002201      0.000358     -0.001617
     -1.75644      0.13194      9.79171         0.002467      0.001326     -0.001233
     -1.74383      1.34494      2.42577        -0.001808     -0.000628     -0.002879
     -1.71738      1.12234      7.34569         0.004099      0.010089      0.003766
     -1.04263      1.89666      4.89506         0.001436     -0.018548     -0.020036
     -0.78715      3.52100      6.95736        -0.010365     -0.022495      0.111588
     -0.73928     -1.33841      7.78506         0.000592      0.000804     -0.000791
     -0.52657     -1.04451     11.90052         0.001796     -0.000652     -0.001277
     -4.46651      1.93464      9.65242         0.002526      0.004638      0.003474
      0.72540     -3.49356      7.69117         0.000677     -0.000587     -0.000365
      0.84578      5.57066      6.65886        -0.000286     -0.000108      0.004485
      0.77324      1.10142      3.07490         0.003938     -0.002591     -0.001712
      0.88040     -1.86729      9.83241        -0.000984     -0.000282      0.000026
      0.87956      1.42671      6.69255        -0.000618      0.001138      0.006891
      1.47805     -4.92019      9.80412         0.001191     -0.000215      0.000466
      1.92772     -1.14818      7.53202        -0.000531     -0.000471     -0.001124
      1.94915     -0.51382      4.85102        -0.000130     -0.001439      0.001359
     -2.09022      1.05670     12.22517         0.000241      0.000499     -0.000554
     -5.85307     -1.32821      7.24034        -0.001468     -0.001272     -0.003078
     -1.75005      5.95488      7.16894         0.004537     -0.006736      0.005384
      3.38497      1.20157      3.38140        -0.000524     -0.002125      0.000537
      3.69554      0.89682      6.61212        -0.001054     -0.000321     -0.000834
      4.54288      3.39131      6.99062        -0.001256      0.001712     -0.001607
     -4.60341     -1.84005      8.14809        -0.005300      0.000374      0.010799
     -1.87268     -0.24974      8.20129        -0.003418     -0.006087      0.001067
     -1.86761     -0.30549     11.36276        -0.001134     -0.003781      0.001305
     -0.66374      5.03098      6.38562         0.004463      0.076893     -0.060739
     -0.60652      1.96169      6.47255         0.006741     -0.053468     -0.048675
     -0.56727      1.96822      3.34194        -0.004247      0.002103      0.010798
      0.73085     -1.93574      8.22386         0.000721      0.000356      0.000681
      0.75634     -1.94234     11.43889         0.004311      0.002214      0.003792
      0.88212     -4.99706      8.30368        -0.000545      0.001311      0.000545
      2.09081      0.23429      3.39605        -0.003925      0.002699      0.000284
      4.92836      1.87816      6.46508         0.001615     -0.000005      0.002994
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26481732 eV

  ML energy  without entropy=     -319.26481732  ML energy(sigma->0) =     -319.26481732

      MLFF:  cpu time      0.0198: real time      0.0269
     LOOP+:  cpu time      0.0198: real time      0.0269
 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:    -14.26925   -14.16629   -13.42432     1.14384    -1.11761    -0.17612
  in kB     -28.41476   -28.20974   -26.73223     2.27777    -2.22553    -0.35071
  external pressure =      -27.79 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.79 kB
  Total+kin.   -28.415     -28.210     -26.732       2.278      -2.226      -0.351
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662        -0.001023     -0.014941      0.009984
      0.32492     -4.15455      4.77308        -0.003855     -0.001962      0.001741
      1.21645     -2.36188      4.80456        -0.000763      0.002167      0.000731
      0.25863     -1.98177      5.16329         0.000385      0.000165     -0.003086
      1.42944     -2.43931      3.74009         0.001733     -0.000481      0.001069
      1.95580     -2.67757      5.53679        -0.002444      0.000497      0.001478
     -5.02586     -1.76461      9.71724         0.003811      0.001858     -0.005566
     -4.20411     -3.37859      7.78882         0.001747      0.006365      0.001508
     -3.33760     -0.86525      7.87201         0.041256     -0.003851     -0.003411
     -1.75644      0.13194      9.79171         0.003049     -0.009927     -0.021519
     -1.74383      1.34494      2.42577         0.000775      0.000480      0.001419
     -1.71738      1.12234      7.34569        -0.002090     -0.022884      0.006248
     -1.04263      1.89666      4.89506         0.000129     -0.000328      0.001056
     -0.78715      3.52100      6.96736        -0.000484     -0.001753      0.000602
     -0.72928     -1.33841      7.78506        -0.403676      0.220386     -0.012593
     -0.52657     -1.04451     11.90052        -0.001134      0.001317     -0.000984
     -4.46651      1.93464      9.65242         0.001455      0.002750      0.002907
      0.72540     -3.49356      7.69117         0.008359     -0.027172      0.001477
      0.84578      5.57066      6.65886         0.000442      0.000300     -0.003329
      0.77324      1.10142      3.07490         0.000340      0.000326     -0.000108
      0.88040     -1.86729      9.83241         0.005938     -0.005417      0.027067
      0.87956      1.42671      6.69255        -0.003517      0.004154     -0.000192
      1.47805     -4.92019      9.80412         0.002483     -0.002180      0.003567
      1.92772     -1.14818      7.53202         0.033231      0.004722     -0.008231
      1.94915     -0.51382      4.85102        -0.000364      0.001705     -0.003203
     -2.09022      1.05670     12.22517         0.001942     -0.004627     -0.003928
     -5.85307     -1.32821      7.24034         0.008561      0.000198      0.005591
     -1.75005      5.95488      7.16894         0.002023      0.000921     -0.000316
      3.38497      1.20157      3.38140        -0.002898     -0.003785      0.000295
      3.69554      0.89682      6.61212         0.002129      0.002721     -0.001573
      4.54288      3.39131      6.99062        -0.000326      0.000004      0.001470
     -4.60341     -1.84005      8.14809        -0.020440     -0.013597      0.000361
     -1.87268     -0.24974      8.20129         0.129724     -0.095714     -0.036290
     -1.86761     -0.30549     11.36276         0.002074     -0.004332      0.012265
     -0.66374      5.03098      6.38562        -0.003623      0.001138      0.003161
     -0.60652      1.96169      6.47255         0.010835      0.005225     -0.006585
     -0.56727      1.96822      3.34194        -0.000428     -0.001370     -0.001253
      0.73085     -1.93574      8.22386         0.184016     -0.056867      0.042597
      0.75634     -1.94234     11.43889         0.003622      0.000571     -0.012590
      0.88212     -4.99706      8.30368        -0.000863      0.014085     -0.002722
      2.09081      0.23429      3.39605        -0.000062     -0.001620      0.001773
      4.92836      1.87816      6.46508        -0.002070      0.000752     -0.000888
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26336865 eV

  ML energy  without entropy=     -319.26336865  ML energy(sigma->0) =     -319.26336865

      MLFF:  cpu time      0.0211: real time      0.0214
     LOOP+:  cpu time      0.0211: real time      0.0214
 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:    -14.56861   -13.96533   -13.42077     1.02837    -0.93964    -0.46514
  in kB     -29.01089   -27.80957   -26.72517     2.04782    -1.87113    -0.92625
  external pressure =      -27.85 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.85 kB
  Total+kin.   -29.011     -27.810     -26.725       2.048      -1.871      -0.926
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662         0.004689      0.012376     -0.012355
      0.32492     -4.15455      4.77308        -0.002798     -0.002664     -0.000338
      1.21645     -2.36188      4.80456         0.000021     -0.000078     -0.001849
      0.25863     -1.98177      5.16329        -0.002149      0.000447     -0.004564
      1.42944     -2.43931      3.74009         0.001629     -0.000595     -0.000112
      1.95580     -2.67757      5.53679        -0.003334     -0.000006      0.001277
     -5.02586     -1.76461      9.71724        -0.003316     -0.001588      0.003468
     -4.20411     -3.37859      7.78882        -0.002689     -0.004052      0.000598
     -3.33760     -0.86525      7.87201        -0.044653     -0.000108      0.004436
     -1.75644      0.13194      9.79171         0.000544      0.010352      0.019671
     -1.74383      1.34494      2.42577        -0.000809     -0.000122      0.000276
     -1.71738      1.12234      7.34569         0.003557      0.021349     -0.005277
     -1.04263      1.89666      4.89506         0.001592     -0.000273     -0.002472
     -0.78715      3.52100      6.96736         0.001250      0.002528      0.001380
     -0.74928     -1.33841      7.78506         0.398214     -0.221806      0.006320
     -0.52657     -1.04451     11.90052         0.005075     -0.002681     -0.001233
     -4.46651      1.93464      9.65242         0.001246      0.003507      0.003312
      0.72540     -3.49356      7.69117        -0.006965      0.025744     -0.001209
      0.84578      5.57066      6.65886        -0.001680     -0.001524      0.001436
      0.77324      1.10142      3.07490         0.000937     -0.001306      0.000611
      0.88040     -1.86729      9.83241        -0.007653      0.004572     -0.025882
      0.87956      1.42671      6.69255         0.004305     -0.003191      0.001721
      1.47805     -4.92019      9.80412         0.000305      0.002065     -0.001466
      1.92772     -1.14818      7.53202        -0.033862     -0.004396      0.006414
      1.94915     -0.51382      4.85102        -0.000358      0.000025      0.005707
     -2.09022      1.05670     12.22517        -0.001566      0.004293      0.002793
     -5.85307     -1.32821      7.24034        -0.007669     -0.003952     -0.004862
     -1.75005      5.95488      7.16894         0.001037      0.001562      0.001622
      3.38497      1.20157      3.38140         0.001105      0.000641      0.001073
      3.69554      0.89682      6.61212        -0.003958     -0.002893      0.000631
      4.54288      3.39131      6.99062        -0.000495      0.003406     -0.003963
     -4.60341     -1.84005      8.14809         0.017813      0.015122     -0.004145
     -1.87268     -0.24974      8.20129        -0.135008      0.098356      0.036841
     -1.86761     -0.30549     11.36276        -0.000420      0.000048     -0.011494
     -0.66374      5.03098      6.38562        -0.000801      0.001918     -0.003874
     -0.60652      1.96169      6.47255        -0.010701     -0.004061      0.005491
     -0.56727      1.96822      3.34194         0.000908      0.004846     -0.000948
      0.73085     -1.93574      8.22386        -0.172842      0.052696     -0.038878
      0.75634     -1.94234     11.43889         0.000974      0.003458      0.016693
      0.88212     -4.99706      8.30368        -0.000938     -0.011730      0.003491
      2.09081      0.23429      3.39605        -0.001760     -0.001520     -0.002963
      4.92836      1.87816      6.46508         0.001221     -0.000764      0.002622
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26338405 eV

  ML energy  without entropy=     -319.26338405  ML energy(sigma->0) =     -319.26338405

      MLFF:  cpu time      0.0197: real time      0.0237
     LOOP+:  cpu time      0.0197: real time      0.0237
 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:    -14.41108   -13.93421   -13.40154     1.00509    -0.95852    -0.40738
  in kB     -28.69719   -27.74759   -26.68686     2.00147    -1.90872    -0.81122
  external pressure =      -27.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.71 kB
  Total+kin.   -28.697     -27.748     -26.687       2.001      -1.909      -0.811
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662        -0.000583      0.002204     -0.001356
      0.32492     -4.15455      4.77308        -0.002898     -0.004384     -0.000707
      1.21645     -2.36188      4.80456         0.000426      0.000968     -0.001390
      0.25863     -1.98177      5.16329        -0.001266      0.001073     -0.004567
      1.42944     -2.43931      3.74009         0.001422     -0.000411      0.000214
      1.95580     -2.67757      5.53679        -0.002930      0.000364      0.001670
     -5.02586     -1.76461      9.71724        -0.000780     -0.000152     -0.000528
     -4.20411     -3.37859      7.78882         0.000257      0.000056      0.000242
     -3.33760     -0.86525      7.87201        -0.010952     -0.009072      0.001889
     -1.75644      0.13194      9.79171        -0.007005      0.002795      0.020015
     -1.74383      1.34494      2.42577        -0.000172      0.000619      0.000001
     -1.71738      1.12234      7.34569        -0.007667      0.027833     -0.007948
     -1.04263      1.89666      4.89506         0.001770      0.000905     -0.006321
     -0.78715      3.52100      6.96736         0.001968      0.006259     -0.000131
     -0.73928     -1.32841      7.78506         0.223396     -0.216818     -0.022390
     -0.52657     -1.04451     11.90052         0.003920     -0.002356     -0.000580
     -4.46651      1.93464      9.65242         0.001416      0.003502      0.003134
      0.72540     -3.49356      7.69117        -0.019550      0.028387     -0.001033
      0.84578      5.57066      6.65886        -0.001874     -0.001601      0.000666
      0.77324      1.10142      3.07490         0.001508     -0.000040     -0.000703
      0.88040     -1.86729      9.83241        -0.007823     -0.004107     -0.012032
      0.87956      1.42671      6.69255         0.004506      0.002311     -0.001109
      1.47805     -4.92019      9.80412         0.000253      0.002489     -0.002924
      1.92772     -1.14818      7.53202        -0.004048     -0.010201      0.000816
      1.94915     -0.51382      4.85102         0.000133      0.000184      0.000562
     -2.09022      1.05670     12.22517        -0.002283      0.005509      0.003469
     -5.85307     -1.32821      7.24034        -0.001702     -0.002660     -0.001472
     -1.75005      5.95488      7.16894         0.001577      0.002153      0.000879
      3.38497      1.20157      3.38140         0.001165      0.001918      0.000304
      3.69554      0.89682      6.61212        -0.000035      0.000358     -0.001324
      4.54288      3.39131      6.99062        -0.000260      0.002562     -0.002576
     -4.60341     -1.84005      8.14809         0.002933      0.005641     -0.001825
     -1.87268     -0.24974      8.20129        -0.103683      0.128279      0.034731
     -1.86761     -0.30549     11.36276         0.000787      0.000634     -0.011627
     -0.66374      5.03098      6.38562        -0.001364     -0.001019     -0.000124
     -0.60652      1.96169      6.47255        -0.012136     -0.010574      0.011520
     -0.56727      1.96822      3.34194        -0.000992      0.001118      0.002571
      0.73085     -1.93574      8.22386        -0.054712      0.052539     -0.017083
      0.75634     -1.94234     11.43889         0.000838      0.002994      0.008387
      0.88212     -4.99706      8.30368         0.000034     -0.014831      0.004689
      2.09081      0.23429      3.39605        -0.002620     -0.003618      0.000142
      4.92836      1.87816      6.46508        -0.000976     -0.001808      0.003848
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26429838 eV

  ML energy  without entropy=     -319.26429838  ML energy(sigma->0) =     -319.26429838

      MLFF:  cpu time      0.0194: real time      0.0271
     LOOP+:  cpu time      0.0194: real time      0.0271
 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:    -14.43376   -14.20611   -13.44481     1.17395    -1.09737    -0.23826
  in kB     -28.74236   -28.28904   -26.77303     2.33772    -2.18523    -0.47446
  external pressure =      -27.93 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.93 kB
  Total+kin.   -28.742     -28.289     -26.773       2.338      -2.185      -0.474
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662         0.004241     -0.004671     -0.001071
      0.32492     -4.15455      4.77308        -0.003750     -0.000218      0.002115
      1.21645     -2.36188      4.80456        -0.001167      0.001102      0.000241
      0.25863     -1.98177      5.16329        -0.000519     -0.000468     -0.003058
      1.42944     -2.43931      3.74009         0.001930     -0.000669      0.000746
      1.95580     -2.67757      5.53679        -0.002852      0.000136      0.001115
     -5.02586     -1.76461      9.71724         0.001282      0.000436     -0.001599
     -4.20411     -3.37859      7.78882        -0.001193      0.002292      0.001863
     -3.33760     -0.86525      7.87201         0.008360      0.004949     -0.000904
     -1.75644      0.13194      9.79171         0.010362     -0.002363     -0.021642
     -1.74383      1.34494      2.42577         0.000141     -0.000254      0.001702
     -1.71738      1.12234      7.34569         0.008735     -0.028880      0.008766
     -1.04263      1.89666      4.89506        -0.000048     -0.001487      0.004869
     -0.78715      3.52100      6.96736        -0.001196     -0.005467      0.002104
     -0.73928     -1.34841      7.78506        -0.218712      0.212419      0.019684
     -0.52657     -1.04451     11.90052         0.000036      0.000984     -0.001631
     -4.46651      1.93464      9.65242         0.001288      0.002737      0.003065
      0.72540     -3.49356      7.69117         0.021314     -0.030039      0.001218
      0.84578      5.57066      6.65886         0.000616      0.000362     -0.002545
      0.77324      1.10142      3.07490        -0.000239     -0.000948      0.001216
      0.88040     -1.86729      9.83241         0.006076      0.003424      0.012881
      0.87956      1.42671      6.69255        -0.003703     -0.001307      0.002623
      1.47805     -4.92019      9.80412         0.002534     -0.002602      0.005037
      1.92772     -1.14818      7.53202         0.002634      0.010463     -0.002459
      1.94915     -0.51382      4.85102        -0.000854      0.001533      0.001934
     -2.09022      1.05670     12.22517         0.002662     -0.005863     -0.004606
     -5.85307     -1.32821      7.24034         0.002621     -0.001083      0.002208
     -1.75005      5.95488      7.16894         0.001483      0.000320      0.000422
      3.38497      1.20157      3.38140        -0.002961     -0.005077      0.001068
      3.69554      0.89682      6.61212        -0.001792     -0.000551      0.000391
      4.54288      3.39131      6.99062        -0.000553      0.000862      0.000082
     -4.60341     -1.84005      8.14809        -0.005640     -0.004218     -0.001916
     -1.87268     -0.24974      8.20129         0.097560     -0.128300     -0.034474
     -1.86761     -0.30549     11.36276         0.000839     -0.004898      0.012398
     -0.66374      5.03098      6.38562        -0.003055      0.004074     -0.000564
     -0.60652      1.96169      6.47255         0.012195      0.011678     -0.012558
     -0.56727      1.96822      3.34194         0.001485      0.002328     -0.004776
      0.73085     -1.93574      8.22386         0.057005     -0.051300      0.017726
      0.75634     -1.94234     11.43889         0.003730      0.001038     -0.004245
      0.88212     -4.99706      8.30368        -0.001837      0.017235     -0.003945
      2.09081      0.23429      3.39605         0.000809      0.000501     -0.001345
      4.92836      1.87816      6.46508         0.000130      0.001793     -0.002135
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26431739 eV

  ML energy  without entropy=     -319.26431739  ML energy(sigma->0) =     -319.26431739

      MLFF:  cpu time      0.0217: real time      0.0220
     LOOP+:  cpu time      0.0217: real time      0.0220
 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:    -14.30627   -14.02312   -13.34488     1.01220    -0.99984    -0.30753
  in kB     -28.48849   -27.92464   -26.57404     2.01562    -1.99101    -0.61239
  external pressure =      -27.66 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.66 kB
  Total+kin.   -28.488     -27.925     -26.574       2.016      -1.991      -0.612
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662         0.004686     -0.000055     -0.001162
      0.32492     -4.15455      4.77308        -0.003404     -0.003888      0.000954
      1.21645     -2.36188      4.80456         0.000003      0.000724      0.000319
      0.25863     -1.98177      5.16329        -0.000402      0.000464     -0.005646
      1.42944     -2.43931      3.74009         0.001449     -0.000246     -0.000115
      1.95580     -2.67757      5.53679        -0.002637      0.000187      0.000912
     -5.02586     -1.76461      9.71724         0.000070     -0.000239     -0.000928
     -4.20411     -3.37859      7.78882        -0.000076      0.000208      0.001171
     -3.33760     -0.86525      7.87201         0.001067     -0.002115     -0.004911
     -1.75644      0.13194      9.79171        -0.010237      0.012988      0.015767
     -1.74383      1.34494      2.42577         0.000496     -0.000519      0.001531
     -1.71738      1.12234      7.34569         0.004365     -0.010672     -0.004047
     -1.04263      1.89666      4.89506         0.000910     -0.001242      0.000186
     -0.78715      3.52100      6.96736        -0.000301     -0.001172      0.001557
     -0.73928     -1.33841      7.79506        -0.009299     -0.021327     -0.086774
     -0.52657     -1.04451     11.90052         0.001750     -0.000644      0.001488
     -4.46651      1.93464      9.65242         0.001688      0.003849      0.003121
      0.72540     -3.49356      7.69117        -0.001131      0.003632     -0.005059
      0.84578      5.57066      6.65886        -0.003265     -0.002481      0.000540
      0.77324      1.10142      3.07490         0.000579     -0.000473      0.000557
      0.88040     -1.86729      9.83241         0.015286     -0.007236      0.018858
      0.87956      1.42671      6.69255        -0.000646     -0.001583      0.000859
      1.47805     -4.92019      9.80412         0.001232     -0.000728      0.000853
      1.92772     -1.14818      7.53202        -0.008914     -0.000019     -0.007521
      1.94915     -0.51382      4.85102        -0.001203      0.000281      0.001879
     -2.09022      1.05670     12.22517        -0.000823      0.001617      0.002755
     -5.85307     -1.32821      7.24034         0.002575     -0.001464      0.003537
     -1.75005      5.95488      7.16894         0.000695      0.001272      0.001289
      3.38497      1.20157      3.38140        -0.001673     -0.001732      0.001022
      3.69554      0.89682      6.61212        -0.001908     -0.001266     -0.000087
      4.54288      3.39131      6.99062        -0.000473     -0.001425      0.000714
     -4.60341     -1.84005      8.14809        -0.002593      0.001972     -0.002926
     -1.87268     -0.24974      8.20129        -0.039174      0.034908      0.044588
     -1.86761     -0.30549     11.36276         0.003103      0.000435     -0.011478
     -0.66374      5.03098      6.38562         0.000450      0.003360     -0.001058
     -0.60652      1.96169      6.47255         0.000721      0.004436     -0.001754
     -0.56727      1.96822      3.34194         0.000094      0.002586     -0.002556
      0.73085     -1.93574      8.22386         0.044192     -0.017888      0.043777
      0.75634     -1.94234     11.43889         0.002702      0.003243     -0.010048
      0.88212     -4.99706      8.30368         0.000404      0.000256     -0.000512
      2.09081      0.23429      3.39605         0.000098     -0.001224     -0.001990
      4.92836      1.87816      6.46508        -0.000457      0.003221      0.000337
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26494527 eV

  ML energy  without entropy=     -319.26494527  ML energy(sigma->0) =     -319.26494527

      MLFF:  cpu time      0.0197: real time      0.0240
     LOOP+:  cpu time      0.0197: real time      0.0240
 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:    -14.54655   -14.11802   -13.50409     1.17060    -1.05780    -0.33621
  in kB     -28.96696   -28.11362   -26.89107     2.33106    -2.10644    -0.66951
  external pressure =      -27.99 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.99 kB
  Total+kin.   -28.967     -28.114     -26.891       2.331      -2.106      -0.670
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662        -0.001002     -0.002425     -0.001303
      0.32492     -4.15455      4.77308        -0.003241     -0.000721      0.000445
      1.21645     -2.36188      4.80456        -0.000732      0.001355     -0.001500
      0.25863     -1.98177      5.16329        -0.001424      0.000170     -0.001923
      1.42944     -2.43931      3.74009         0.001912     -0.000833      0.001071
      1.95580     -2.67757      5.53679        -0.003120      0.000292      0.001864
     -5.02586     -1.76461      9.71724         0.000442      0.000517     -0.001198
     -4.20411     -3.37859      7.78882        -0.000849      0.002137      0.000940
     -3.33760     -0.86525      7.87201        -0.003668     -0.001938      0.005909
     -1.75644      0.13194      9.79171         0.013486     -0.012264     -0.017349
     -1.74383      1.34494      2.42577        -0.000528      0.000879      0.000166
     -1.71738      1.12234      7.34569        -0.003056      0.009154      0.005061
     -1.04263      1.89666      4.89506         0.000809      0.000662     -0.001605
     -0.78715      3.52100      6.96736         0.001068      0.001954      0.000416
     -0.73928     -1.33841      7.77506         0.009582      0.020726      0.087251
     -0.52657     -1.04451     11.90052         0.002200     -0.000724     -0.003677
     -4.46651      1.93464      9.65242         0.001021      0.002379      0.003076
      0.72540     -3.49356      7.69117         0.002492     -0.004739      0.005296
      0.84578      5.57066      6.65886         0.001997      0.001244     -0.002422
      0.77324      1.10142      3.07490         0.000702     -0.000498     -0.000055
      0.88040     -1.86729      9.83241        -0.016691      0.006337     -0.017690
      0.87956      1.42671      6.69255         0.001432      0.002589      0.000687
      1.47805     -4.92019      9.80412         0.001551      0.000612      0.001239
      1.92772     -1.14818      7.53202         0.007573      0.000262      0.005897
      1.94915     -0.51382      4.85102         0.000505      0.001460      0.000617
     -2.09022      1.05670     12.22517         0.001187     -0.001945     -0.003865
     -5.85307     -1.32821      7.24034        -0.001654     -0.002295     -0.002789
     -1.75005      5.95488      7.16894         0.002366      0.001209      0.000009
      3.38497      1.20157      3.38140        -0.000116     -0.001401      0.000353
      3.69554      0.89682      6.61212         0.000084      0.001080     -0.000858
      4.54288      3.39131      6.99062        -0.000335      0.004828     -0.003203
     -4.60341     -1.84005      8.14809        -0.000147     -0.000530     -0.000832
     -1.87268     -0.24974      8.20129         0.038578     -0.038537     -0.047084
     -1.86761     -0.30549     11.36276        -0.001438     -0.004717      0.012234
     -0.66374      5.03098      6.38562        -0.004873     -0.000290      0.000385
     -0.60652      1.96169      6.47255        -0.000570     -0.003318      0.000644
     -0.56727      1.96822      3.34194         0.000382      0.000848      0.000357
      0.73085     -1.93574      8.22386        -0.043278      0.018825     -0.044217
      0.75634     -1.94234     11.43889         0.001857      0.000803      0.014147
      0.88212     -4.99706      8.30368        -0.002182      0.002004      0.001281
      2.09081      0.23429      3.39605        -0.001942     -0.001935      0.000808
      4.92836      1.87816      6.46508        -0.000379     -0.003216      0.001417
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26494664 eV

  ML energy  without entropy=     -319.26494664  ML energy(sigma->0) =     -319.26494664

      MLFF:  cpu time      0.0196: real time      0.0253
     LOOP+:  cpu time      0.0196: real time      0.0253
 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:    -14.46358   -14.04634   -13.42339     1.08267    -0.90531    -0.53103
  in kB     -28.80174   -27.97088   -26.73038     2.15595    -1.80277    -1.05745
  external pressure =      -27.83 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.83 kB
  Total+kin.   -28.802     -27.971     -26.730       2.156      -1.803      -1.057
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662         0.001922     -0.001744     -0.000419
      0.32492     -4.15455      4.77308        -0.004168     -0.002008      0.000202
      1.21645     -2.36188      4.80456        -0.000868      0.001354     -0.000221
      0.25863     -1.98177      5.16329        -0.000889      0.000302     -0.003776
      1.42944     -2.43931      3.74009         0.001552     -0.000715      0.000806
      1.95580     -2.67757      5.53679        -0.002874      0.000234      0.001500
     -5.02586     -1.76461      9.71724         0.005323      0.000799      0.009087
     -4.20411     -3.37859      7.78882         0.003209     -0.003464      0.002824
     -3.33760     -0.86525      7.87201         0.006609      0.000784      0.004309
     -1.75644      0.13194      9.79171         0.005472     -0.006503      0.021065
     -1.74383      1.34494      2.42577         0.001582     -0.002175      0.001046
     -1.71738      1.12234      7.34569         0.000822     -0.001167      0.002943
     -1.04263      1.89666      4.89506         0.001186     -0.000394      0.000236
     -0.78715      3.52100      6.96736         0.002520      0.004329      0.001152
     -0.73928     -1.33841      7.78506        -0.002895      0.001615     -0.000452
     -0.51657     -1.04451     11.90052        -0.424307      0.229787     -0.011157
     -4.46651      1.93464      9.65242         0.001656      0.003000      0.003292
      0.72540     -3.49356      7.69117         0.001932     -0.006867     -0.003012
      0.84578      5.57066      6.65886         0.042512      0.006326      0.006610
      0.77324      1.10142      3.07490         0.001788     -0.001138      0.000270
      0.88040     -1.86729      9.83241         0.004322     -0.009122     -0.027844
      0.87956      1.42671      6.69255         0.000071      0.001299      0.000829
      1.47805     -4.92019      9.80412         0.002162     -0.003208     -0.004790
      1.92772     -1.14818      7.53202         0.000335      0.001055     -0.003953
      1.94915     -0.51382      4.85102         0.000302      0.001154      0.000302
     -2.09022      1.05670     12.22517         0.015539     -0.024895     -0.008486
     -5.85307     -1.32821      7.24034         0.041609     -0.011559      0.010928
     -1.75005      5.95488      7.16894         0.006860      0.000261     -0.000468
      3.38497      1.20157      3.38140         0.002726     -0.002195     -0.000904
      3.69554      0.89682      6.61212        -0.001998     -0.002514     -0.001260
      4.54288      3.39131      6.99062         0.002840     -0.020920     -0.003511
     -4.60341     -1.84005      8.14809        -0.018767      0.005187     -0.018145
     -1.87268     -0.24974      8.20129        -0.000946     -0.006030     -0.013127
     -1.86761     -0.30549     11.36276         0.174609     -0.081208      0.057052
     -0.66374      5.03098      6.38562        -0.019895     -0.006600     -0.005936
     -0.60652      1.96169      6.47255        -0.000043     -0.001504     -0.002013
     -0.56727      1.96822      3.34194        -0.001189      0.004438     -0.002479
      0.73085     -1.93574      8.22386         0.003891      0.000827      0.013828
      0.75634     -1.94234     11.43889         0.160409     -0.088231     -0.045061
      0.88212     -4.99706      8.30368        -0.009122      0.011321      0.012015
      2.09081      0.23429      3.39605        -0.003868     -0.000620      0.001189
      4.92836      1.87816      6.46508        -0.001932      0.010708      0.005528
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26326797 eV

  ML energy  without entropy=     -319.26326797  ML energy(sigma->0) =     -319.26326797

      MLFF:  cpu time      0.0210: real time      0.0212
     LOOP+:  cpu time      0.0210: real time      0.0212
 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:    -14.37428   -14.08435   -13.42012     1.08761    -1.15218    -0.11098
  in kB     -28.62391   -28.04657   -26.72387     2.16579    -2.29436    -0.22101
  external pressure =      -27.80 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.80 kB
  Total+kin.   -28.624     -28.047     -26.724       2.166      -2.294      -0.221
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662         0.001756     -0.000784     -0.001972
      0.32492     -4.15455      4.77308        -0.002482     -0.002621      0.001181
      1.21645     -2.36188      4.80456         0.000135      0.000730     -0.000943
      0.25863     -1.98177      5.16329        -0.000909      0.000320     -0.003828
      1.42944     -2.43931      3.74009         0.001805     -0.000362      0.000148
      1.95580     -2.67757      5.53679        -0.002891      0.000256      0.001281
     -5.02586     -1.76461      9.71724        -0.004839     -0.000542     -0.011179
     -4.20411     -3.37859      7.78882        -0.004127      0.005758     -0.000707
     -3.33760     -0.86525      7.87201        -0.009247     -0.004839     -0.003310
     -1.75644      0.13194      9.79171        -0.001945      0.006977     -0.022780
     -1.74383      1.34494      2.42577        -0.001624      0.002536      0.000647
     -1.71738      1.12234      7.34569         0.000474     -0.000320     -0.001974
     -1.04263      1.89666      4.89506         0.000536     -0.000193     -0.001689
     -0.78715      3.52100      6.96736        -0.001749     -0.003531      0.000821
     -0.73928     -1.33841      7.78506         0.003314     -0.002268     -0.000002
     -0.53657     -1.04451     11.90052         0.429929     -0.230857      0.016413
     -4.46651      1.93464      9.65242         0.001049      0.003248      0.002889
      0.72540     -3.49356      7.69117        -0.000528      0.005672      0.003248
      0.84578      5.57066      6.65886        -0.044491     -0.007665     -0.008603
      0.77324      1.10142      3.07490        -0.000511      0.000163      0.000234
      0.88040     -1.86729      9.83241        -0.006153      0.008304      0.028670
      0.87956      1.42671      6.69255         0.000726     -0.000284      0.000693
      1.47805     -4.92019      9.80412         0.000627      0.003056      0.006893
      1.92772     -1.14818      7.53202        -0.001622     -0.000833      0.002280
      1.94915     -0.51382      4.85102        -0.001016      0.000574      0.002174
     -2.09022      1.05670     12.22517        -0.015172      0.024767      0.007404
     -5.85307     -1.32821      7.24034        -0.040011      0.007695     -0.010069
     -1.75005      5.95488      7.16894        -0.003808      0.002222      0.001780
      3.38497      1.20157      3.38140        -0.004531     -0.000938      0.002294
      3.69554      0.89682      6.61212         0.000184      0.002338      0.000317
      4.54288      3.39131      6.99062        -0.003746      0.024311      0.001028
     -4.60341     -1.84005      8.14809         0.016061     -0.003664      0.014354
     -1.87268     -0.24974      8.20129         0.000311      0.002498      0.011393
     -1.86761     -0.30549     11.36276        -0.181721      0.083141     -0.060593
     -0.66374      5.03098      6.38562         0.015535      0.009685      0.005220
     -0.60652      1.96169      6.47255         0.000130      0.002616      0.000977
     -0.56727      1.96822      3.34194         0.001667     -0.000952      0.000282
      0.73085     -1.93574      8.22386        -0.003014      0.000219     -0.013578
      0.75634     -1.94234     11.43889        -0.148591      0.085780      0.046088
      0.88212     -4.99706      8.30368         0.007330     -0.008960     -0.011259
      2.09081      0.23429      3.39605         0.002067     -0.002547     -0.002409
      4.92836      1.87816      6.46508         0.001093     -0.010706     -0.003813
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26322292 eV

  ML energy  without entropy=     -319.26322292  ML energy(sigma->0) =     -319.26322292

      MLFF:  cpu time      0.0198: real time      0.0292
     LOOP+:  cpu time      0.0198: real time      0.0292
 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:    -14.43513   -14.10497   -13.41740     1.10586    -1.10554    -0.19770
  in kB     -28.74509   -28.08764   -26.71845     2.20212    -2.20150    -0.39369
  external pressure =      -27.85 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.85 kB
  Total+kin.   -28.745     -28.088     -26.718       2.202      -2.201      -0.394
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662         0.000889     -0.002239     -0.001636
      0.32492     -4.15455      4.77308        -0.002126     -0.002175      0.001267
      1.21645     -2.36188      4.80456        -0.000195      0.000461     -0.000479
      0.25863     -1.98177      5.16329        -0.000974      0.000074     -0.003779
      1.42944     -2.43931      3.74009         0.001567     -0.000723      0.000499
      1.95580     -2.67757      5.53679        -0.002997      0.000008      0.001298
     -5.02586     -1.76461      9.71724        -0.000728     -0.000171     -0.002528
     -4.20411     -3.37859      7.78882        -0.001582      0.001716      0.000781
     -3.33760     -0.86525      7.87201        -0.004272     -0.003608     -0.001401
     -1.75644      0.13194      9.79171        -0.006957      0.000462     -0.020348
     -1.74383      1.34494      2.42577        -0.003498      0.003659      0.000164
     -1.71738      1.12234      7.34569         0.001222      0.000302     -0.001696
     -1.04263      1.89666      4.89506         0.000857      0.000064     -0.001103
     -0.78715      3.52100      6.96736         0.000226      0.000087      0.000951
     -0.73928     -1.33841      7.78506         0.002210     -0.001998     -0.000179
     -0.52657     -1.03451     11.90052         0.231620     -0.195206      0.000607
     -4.46651      1.93464      9.65242         0.000907      0.002914      0.002936
      0.72540     -3.49356      7.69117        -0.001048      0.005222      0.002360
      0.84578      5.57066      6.65886        -0.001677     -0.008038     -0.001094
      0.77324      1.10142      3.07490         0.000034     -0.000148      0.000325
      0.88040     -1.86729      9.83241        -0.007970     -0.001958      0.016373
      0.87956      1.42671      6.69255         0.001126      0.001003      0.000821
      1.47805     -4.92019      9.80412        -0.000233      0.003165      0.008835
      1.92772     -1.14818      7.53202        -0.001272      0.000160      0.000960
      1.94915     -0.51382      4.85102        -0.000456      0.000943      0.001729
     -2.09022      1.05670     12.22517        -0.024619      0.022296      0.008706
     -5.85307     -1.32821      7.24034        -0.009651     -0.006126     -0.001680
     -1.75005      5.95488      7.16894         0.001360      0.000844      0.000418
      3.38497      1.20157      3.38140        -0.005346     -0.001606      0.002468
      3.69554      0.89682      6.61212         0.000902      0.003317      0.000324
      4.54288      3.39131      6.99062        -0.016397      0.032135      0.002827
     -4.60341     -1.84005      8.14809         0.004165      0.000929      0.001559
     -1.87268     -0.24974      8.20129        -0.000839      0.001755      0.008295
     -1.86761     -0.30549     11.36276        -0.082317      0.072618     -0.032767
     -0.66374      5.03098      6.38562        -0.000594      0.002609      0.000070
     -0.60652      1.96169      6.47255        -0.001006     -0.000479      0.000227
     -0.56727      1.96822      3.34194         0.002327      0.000762      0.000138
      0.73085     -1.93574      8.22386        -0.001368     -0.000514     -0.008738
      0.75634     -1.94234     11.43889        -0.082557      0.092090      0.032618
      0.88212     -4.99706      8.30368         0.008532     -0.008045     -0.012795
      2.09081      0.23429      3.39605         0.000665     -0.000845     -0.000986
      4.92836      1.87816      6.46508         0.002068     -0.015717     -0.006346
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26440054 eV

  ML energy  without entropy=     -319.26440054  ML energy(sigma->0) =     -319.26440054

      MLFF:  cpu time      0.0249: real time      0.0271
     LOOP+:  cpu time      0.0249: real time      0.0271
 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:    -14.40911   -14.03755   -13.42863     1.07455    -0.95122    -0.44665
  in kB     -28.69328   -27.95338   -26.74082     2.13978    -1.89418    -0.88942
  external pressure =      -27.80 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.80 kB
  Total+kin.   -28.693     -27.953     -26.741       2.140      -1.894      -0.889
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662         0.002808     -0.000268     -0.000755
      0.32492     -4.15455      4.77308        -0.004522     -0.002451      0.000116
      1.21645     -2.36188      4.80456        -0.000543      0.001623     -0.000685
      0.25863     -1.98177      5.16329        -0.000822      0.000546     -0.003824
      1.42944     -2.43931      3.74009         0.001790     -0.000358      0.000455
      1.95580     -2.67757      5.53679        -0.002765      0.000479      0.001485
     -5.02586     -1.76461      9.71724         0.001234      0.000442      0.000419
     -4.20411     -3.37859      7.78882         0.000648      0.000625      0.001333
     -3.33760     -0.86525      7.87201         0.001604     -0.000459      0.002399
     -1.75644      0.13194      9.79171         0.010328     -0.000059      0.018548
     -1.74383      1.34494      2.42577         0.003478     -0.003312      0.001538
     -1.71738      1.12234      7.34569         0.000071     -0.001786      0.002658
     -1.04263      1.89666      4.89506         0.000867     -0.000637     -0.000347
     -0.78715      3.52100      6.96736         0.000554      0.000740      0.001014
     -0.73928     -1.33841      7.78506        -0.001789      0.001342     -0.000259
     -0.52657     -1.05451     11.90052        -0.228914      0.194983     -0.000500
     -4.46651      1.93464      9.65242         0.001810      0.003326      0.003256
      0.72540     -3.49356      7.69117         0.002452     -0.006397     -0.002114
      0.84578      5.57066      6.65886         0.000562      0.006813     -0.000765
      0.77324      1.10142      3.07490         0.001250     -0.000831      0.000177
      0.88040     -1.86729      9.83241         0.006252      0.001260     -0.015469
      0.87956      1.42671      6.69255        -0.000338      0.000003      0.000699
      1.47805     -4.92019      9.80412         0.003031     -0.003306     -0.006749
      1.92772     -1.14818      7.53202        -0.000019      0.000054     -0.002635
      1.94915     -0.51382      4.85102        -0.000260      0.000781      0.000741
     -2.09022      1.05670     12.22517         0.024646     -0.022306     -0.009707
     -5.85307     -1.32821      7.24034         0.010475      0.002464      0.002390
     -1.75005      5.95488      7.16894         0.001719      0.001632      0.000877
      3.38497      1.20157      3.38140         0.003532     -0.001545     -0.001094
      3.69554      0.89682      6.61212        -0.002729     -0.003516     -0.001267
      4.54288      3.39131      6.99062         0.015886     -0.029267     -0.005305
     -4.60341     -1.84005      8.14809        -0.006781      0.000554     -0.005291
     -1.87268     -0.24974      8.20129         0.000223     -0.005282     -0.010027
     -1.86761     -0.30549     11.36276         0.081319     -0.076672      0.032452
     -0.66374      5.03098      6.38562        -0.003891      0.000413     -0.000768
     -0.60652      1.96169      6.47255         0.001095      0.001553     -0.001267
     -0.56727      1.96822      3.34194        -0.001878      0.002686     -0.002351
      0.73085     -1.93574      8.22386         0.002255      0.001569      0.008964
      0.75634     -1.94234     11.43889         0.091085     -0.089366     -0.029817
      0.88212     -4.99706      8.30368        -0.010327      0.010394      0.013582
      2.09081      0.23429      3.39605        -0.002484     -0.002286     -0.000203
      4.92836      1.87816      6.46508        -0.002908      0.015821      0.008097
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26441042 eV

  ML energy  without entropy=     -319.26441042  ML energy(sigma->0) =     -319.26441042

      MLFF:  cpu time      0.0317: real time      0.0320
     LOOP+:  cpu time      0.0317: real time      0.0320
 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:    -14.59158   -14.12577   -13.51580     1.19608    -1.02196    -0.32362
  in kB     -29.05662   -28.12906   -26.91439     2.38178    -2.03506    -0.64442
  external pressure =      -28.03 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.03 kB
  Total+kin.   -29.057     -28.129     -26.914       2.382      -2.035      -0.644
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662         0.002526      0.000083     -0.002518
      0.32492     -4.15455      4.77308        -0.003775     -0.002251      0.000786
      1.21645     -2.36188      4.80456        -0.000253      0.001212     -0.001024
      0.25863     -1.98177      5.16329        -0.000888      0.000330     -0.003641
      1.42944     -2.43931      3.74009         0.001751     -0.000496      0.000409
      1.95580     -2.67757      5.53679        -0.002784      0.000268      0.001354
     -5.02586     -1.76461      9.71724         0.001436      0.000313     -0.000758
     -4.20411     -3.37859      7.78882         0.000469      0.001091      0.001359
     -3.33760     -0.86525      7.87201         0.001866     -0.000433      0.002367
     -1.75644      0.13194      9.79171         0.014646     -0.008319      0.016329
     -1.74383      1.34494      2.42577        -0.000156      0.000231      0.001186
     -1.71738      1.12234      7.34569         0.000314     -0.002570      0.003565
     -1.04263      1.89666      4.89506         0.000981     -0.000488     -0.000331
     -0.78715      3.52100      6.96736         0.000363      0.000364      0.001161
     -0.73928     -1.33841      7.78506         0.000339      0.000193      0.002359
     -0.52657     -1.04451     11.91052        -0.011596     -0.000260     -0.108213
     -4.46651      1.93464      9.65242         0.001540      0.003093      0.002872
      0.72540     -3.49356      7.69117         0.000308      0.003048      0.002671
      0.84578      5.57066      6.65886         0.000501     -0.000486     -0.006026
      0.77324      1.10142      3.07490         0.000692     -0.000436      0.000481
      0.88040     -1.86729      9.83241        -0.016026      0.009995      0.020725
      0.87956      1.42671      6.69255        -0.000157     -0.000427      0.001200
      1.47805     -4.92019      9.80412         0.001012      0.000754      0.000726
      1.92772     -1.14818      7.53202        -0.002268     -0.001269      0.002439
      1.94915     -0.51382      4.85102        -0.000589      0.000716      0.001746
     -2.09022      1.05670     12.22517        -0.006007      0.007316     -0.004504
     -5.85307     -1.32821      7.24034         0.009315     -0.003248     -0.004304
     -1.75005      5.95488      7.16894         0.002270      0.000926      0.000836
      3.38497      1.20157      3.38140        -0.001364     -0.000997      0.000775
      3.69554      0.89682      6.61212        -0.001296     -0.000429     -0.000225
      4.54288      3.39131      6.99062         0.000917     -0.002212     -0.005778
     -4.60341     -1.84005      8.14809        -0.006507      0.000067     -0.003125
     -1.87268     -0.24974      8.20129        -0.002071     -0.004486     -0.012654
     -1.86761     -0.30549     11.36276         0.062732     -0.036087      0.056093
     -0.66374      5.03098      6.38562        -0.004397      0.000628     -0.001307
     -0.60652      1.96169      6.47255         0.001129      0.001980     -0.002211
     -0.56727      1.96822      3.34194         0.000150      0.002023     -0.001290
      0.73085     -1.93574      8.22386        -0.000210     -0.000397     -0.012633
      0.75634     -1.94234     11.43889        -0.045552      0.035971      0.050460
      0.88212     -4.99706      8.30368         0.001374     -0.003556     -0.000882
      2.09081      0.23429      3.39605        -0.000650     -0.001368     -0.000649
      4.92836      1.87816      6.46508        -0.000087     -0.000388      0.000172
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26483548 eV

  ML energy  without entropy=     -319.26483548  ML energy(sigma->0) =     -319.26483548

      MLFF:  cpu time      0.0316: real time      0.0331
     LOOP+:  cpu time      0.0316: real time      0.0331
 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:    -14.26011   -14.01488   -13.33375     0.98578    -1.03555    -0.32029
  in kB     -28.39657   -27.90824   -26.55188     1.96301    -2.06212    -0.63780
  external pressure =      -27.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.62 kB
  Total+kin.   -28.397     -27.908     -26.552       1.963      -2.062      -0.638
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662         0.001142     -0.002631      0.000136
      0.32492     -4.15455      4.77308        -0.002879     -0.002379      0.000594
      1.21645     -2.36188      4.80456        -0.000485      0.000879     -0.000138
      0.25863     -1.98177      5.16329        -0.000911      0.000293     -0.003969
      1.42944     -2.43931      3.74009         0.001606     -0.000583      0.000542
      1.95580     -2.67757      5.53679        -0.002979      0.000219      0.001426
     -5.02586     -1.76461      9.71724        -0.000932     -0.000042     -0.001360
     -4.20411     -3.37859      7.78882        -0.001425      0.001249      0.000746
     -3.33760     -0.86525      7.87201        -0.004543     -0.003640     -0.001367
     -1.75644      0.13194      9.79171        -0.011445      0.008993     -0.018265
     -1.74383      1.34494      2.42577         0.000106      0.000148      0.000506
     -1.71738      1.12234      7.34569         0.000987      0.001097     -0.002615
     -1.04263      1.89666      4.89506         0.000746     -0.000087     -0.001123
     -0.78715      3.52100      6.96736         0.000417      0.000458      0.000804
     -0.73928     -1.33841      7.78506         0.000089     -0.000859     -0.002806
     -0.52657     -1.04451     11.89052         0.015959     -0.001375      0.104808
     -4.46651      1.93464      9.65242         0.001184      0.003147      0.003327
      0.72540     -3.49356      7.69117         0.001103     -0.004249     -0.002431
      0.84578      5.57066      6.65886        -0.001708     -0.000746      0.004156
      0.77324      1.10142      3.07490         0.000589     -0.000539      0.000023
      0.88040     -1.86729      9.83241         0.014546     -0.010938     -0.020022
      0.87956      1.42671      6.69255         0.000954      0.001446      0.000319
      1.47805     -4.92019      9.80412         0.001772     -0.000890      0.001380
      1.92772     -1.14818      7.53202         0.000985      0.001491     -0.004127
      1.94915     -0.51382      4.85102        -0.000122      0.001014      0.000719
     -2.09022      1.05670     12.22517         0.006439     -0.007685      0.003335
     -5.85307     -1.32821      7.24034        -0.008467     -0.000471      0.004975
     -1.75005      5.95488      7.16894         0.000813      0.001552      0.000465
      3.38497      1.20157      3.38140        -0.000414     -0.002154      0.000590
      3.69554      0.89682      6.61212        -0.000514      0.000265     -0.000722
      4.54288      3.39131      6.99062        -0.001755      0.005660      0.003293
     -4.60341     -1.84005      8.14809         0.003932      0.001430     -0.000577
     -1.87268     -0.24974      8.20129         0.001473      0.000976      0.010959
     -1.86761     -0.30549     11.36276        -0.061748      0.032189     -0.054599
     -0.66374      5.03098      6.38562        -0.000101      0.002395      0.000613
     -0.60652      1.96169      6.47255        -0.001067     -0.000924      0.001181
     -0.56727      1.96822      3.34194         0.000337      0.001418     -0.000901
      0.73085     -1.93574      8.22386         0.001084      0.001475      0.012901
      0.75634     -1.94234     11.43889         0.050359     -0.032086     -0.045473
      0.88212     -4.99706      8.30368        -0.003207      0.005958      0.001692
      2.09081      0.23429      3.39605        -0.001188     -0.001776     -0.000542
      4.92836      1.87816      6.46508        -0.000737      0.000300      0.001547
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26486143 eV

  ML energy  without entropy=     -319.26486143  ML energy(sigma->0) =     -319.26486143

      MLFF:  cpu time      0.0262: real time      0.0266
     LOOP+:  cpu time      0.0262: real time      0.0266
 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:    -13.96582   -13.61839   -13.43310     1.54953    -1.02321    -0.30597
  in kB     -27.81054   -27.11868   -26.74972     3.08562    -2.03756    -0.60928
  external pressure =      -27.23 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.23 kB
  Total+kin.   -27.811     -27.119     -26.750       3.086      -2.038      -0.609
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662         0.001759     -0.001837     -0.001009
      0.32492     -4.15455      4.77308         0.582208      0.573660      0.015222
      1.21645     -2.36188      4.80456        -0.009455     -0.011844     -0.000435
      0.25863     -1.98177      5.16329         0.002678      0.004052     -0.004435
      1.42944     -2.43931      3.74009         0.001721      0.000915      0.001783
      1.95580     -2.67757      5.53679        -0.003795      0.001215      0.000141
     -5.02586     -1.76461      9.71724         0.000199      0.002048     -0.001259
     -4.20411     -3.37859      7.78882        -0.000276      0.000853      0.000762
     -3.33760     -0.86525      7.87201        -0.002804     -0.000265      0.001904
     -1.75644      0.13194      9.79171         0.000310      0.000383     -0.001022
     -1.74383      1.34494      2.42577        -0.000028      0.000143      0.001039
     -1.71738      1.12234      7.34569        -0.000163     -0.000142      0.001583
     -1.04263      1.89666      4.89506         0.001078     -0.000278     -0.001050
     -0.78715      3.52100      6.96736         0.001128      0.000130     -0.000144
     -0.73928     -1.33841      7.78506         0.000327     -0.000292      0.000081
     -0.52657     -1.04451     11.90052         0.002279     -0.001138     -0.000915
     -4.45651      1.93464      9.65242        -0.580775     -0.571047     -0.011804
      0.72540     -3.49356      7.69117        -0.000431     -0.002434     -0.000049
      0.84578      5.57066      6.65886        -0.001461     -0.000703     -0.001110
      0.77324      1.10142      3.07490         0.001181     -0.000164     -0.000577
      0.88040     -1.86729      9.83241        -0.000520     -0.000482      0.000575
      0.87956      1.42671      6.69255         0.000663      0.000648      0.000567
      1.47805     -4.92019      9.80412         0.001062      0.000035      0.001397
      1.92772     -1.14818      7.53202        -0.000235      0.000611     -0.000488
      1.94915     -0.51382      4.85102         0.002101      0.005771      0.001571
     -2.09022      1.05670     12.22517        -0.001591      0.000005     -0.001421
     -5.85307     -1.32821      7.24034         0.000929     -0.001118      0.000793
     -1.75005      5.95488      7.16894         0.001951      0.002611     -0.000483
      3.38497      1.20157      3.38140        -0.001367     -0.001396     -0.000613
      3.69554      0.89682      6.61212        -0.000886     -0.000098     -0.000433
      4.54288      3.39131      6.99062        -0.000298      0.001531     -0.001326
     -4.60341     -1.84005      8.14809        -0.000508      0.000080     -0.002270
     -1.87268     -0.24974      8.20129         0.001814     -0.002885     -0.000751
     -1.86761     -0.30549     11.36276         0.003176     -0.002522      0.000069
     -0.66374      5.03098      6.38562        -0.001758      0.000234      0.001040
     -0.60652      1.96169      6.47255        -0.000631      0.000267      0.000392
     -0.56727      1.96822      3.34194        -0.000012      0.001677     -0.000923
      0.73085     -1.93574      8.22386        -0.000551      0.000394     -0.001206
      0.75634     -1.94234     11.43889         0.001275      0.002561      0.002171
      0.88212     -4.99706      8.30368         0.000986      0.001170      0.001595
      2.09081      0.23429      3.39605        -0.001088     -0.002333      0.000495
      4.92836      1.87816      6.46508        -0.000192     -0.000018      0.000541
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26249283 eV

  ML energy  without entropy=     -319.26249283  ML energy(sigma->0) =     -319.26249283

      MLFF:  cpu time      0.0211: real time      0.0217
     LOOP+:  cpu time      0.0211: 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:    -14.89278   -14.50667   -13.42002     0.64268    -1.03335    -0.33638
  in kB     -29.65643   -28.88755   -26.72368     1.27979    -2.05774    -0.66984
  external pressure =      -28.42 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.42 kB
  Total+kin.   -29.656     -28.888     -26.724       1.280      -2.058      -0.670
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662         0.001920     -0.000694     -0.001383
      0.32492     -4.15455      4.77308        -0.576779     -0.553614     -0.012649
      1.21645     -2.36188      4.80456         0.008788      0.014592     -0.000703
      0.25863     -1.98177      5.16329        -0.003974     -0.003258     -0.003253
      1.42944     -2.43931      3.74009         0.001533     -0.002092     -0.000436
      1.95580     -2.67757      5.53679        -0.002458     -0.000942      0.002356
     -5.02586     -1.76461      9.71724         0.000310     -0.001729     -0.000843
     -4.20411     -3.37859      7.78882        -0.000680      0.001472      0.001353
     -3.33760     -0.86525      7.87201         0.000174     -0.003763     -0.000875
     -1.75644      0.13194      9.79171         0.003210      0.000082     -0.000710
     -1.74383      1.34494      2.42577        -0.000002      0.000210      0.000660
     -1.71738      1.12234      7.34569         0.001371     -0.001251     -0.000497
     -1.04263      1.89666      4.89506         0.000650     -0.000305     -0.000400
     -0.78715      3.52100      6.96736        -0.000454      0.000654      0.002206
     -0.73928     -1.33841      7.78506         0.000117     -0.000420     -0.000585
     -0.52657     -1.04451     11.90052         0.001672     -0.000236     -0.001271
     -4.47651      1.93464      9.65242         0.571931      0.551662      0.017216
      0.72540     -3.49356      7.69117         0.001884      0.001250      0.000012
      0.84578      5.57066      6.65886         0.000170     -0.000444     -0.000818
      0.77324      1.10142      3.07490         0.000116     -0.000821      0.001067
      0.88040     -1.86729      9.83241        -0.001214     -0.000311      0.000339
      0.87956      1.42671      6.69255         0.000121      0.000361      0.000955
      1.47805     -4.92019      9.80412         0.001726     -0.000160      0.000716
      1.92772     -1.14818      7.53202        -0.001069     -0.000448     -0.001255
      1.94915     -0.51382      4.85102        -0.002880     -0.004255      0.000891
     -2.09022      1.05670     12.22517         0.001912     -0.000255      0.000165
     -5.85307     -1.32821      7.24034        -0.000008     -0.002613     -0.000033
     -1.75005      5.95488      7.16894         0.001100     -0.000146      0.001801
      3.38497      1.20157      3.38140        -0.000392     -0.001741      0.001964
      3.69554      0.89682      6.61212        -0.000935     -0.000085     -0.000519
      4.54288      3.39131      6.99062        -0.000516      0.001878     -0.001149
     -4.60341     -1.84005      8.14809        -0.002116      0.001553     -0.001441
     -1.87268     -0.24974      8.20129        -0.002512     -0.000560     -0.000868
     -1.86761     -0.30549     11.36276        -0.001613     -0.001661      0.000552
     -0.66374      5.03098      6.38562        -0.002661      0.002944     -0.001778
     -0.60652      1.96169      6.47255         0.000504      0.000812     -0.001255
     -0.56727      1.96822      3.34194         0.000500      0.001783     -0.001285
      0.73085     -1.93574      8.22386         0.001418      0.000616      0.001436
      0.75634     -1.94234     11.43889         0.003304      0.001489      0.001914
      0.88212     -4.99706      8.30368        -0.002830      0.001189     -0.000981
      2.09081      0.23429      3.39605        -0.000695     -0.000753     -0.001811
      4.92836      1.87816      6.46508        -0.000647      0.000008      0.001195
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26250402 eV

  ML energy  without entropy=     -319.26250402  ML energy(sigma->0) =     -319.26250402

      MLFF:  cpu time      0.0207: real time      0.0219
     LOOP+:  cpu time      0.0207: real time      0.0219
 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:    -13.95919   -13.65354   -13.43197     1.55511    -1.01401    -0.30774
  in kB     -27.79733   -27.18869   -26.74747     3.09674    -2.01923    -0.61281
  external pressure =      -27.24 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.24 kB
  Total+kin.   -27.797     -27.189     -26.747       3.097      -2.019      -0.613
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662         0.001701     -0.001701     -0.000823
      0.32492     -4.15455      4.77308         0.569758      0.564805      0.015083
      1.21645     -2.36188      4.80456         0.005331     -0.010057     -0.000168
      0.25863     -1.98177      5.16329        -0.002402      0.002506     -0.003621
      1.42944     -2.43931      3.74009         0.002309      0.000324      0.001832
      1.95580     -2.67757      5.53679        -0.003131      0.001761     -0.001291
     -5.02586     -1.76461      9.71724         0.000487      0.002693     -0.000844
     -4.20411     -3.37859      7.78882        -0.000448      0.001362      0.001298
     -3.33760     -0.86525      7.87201        -0.002425     -0.000244      0.002010
     -1.75644      0.13194      9.79171        -0.001072      0.001747     -0.001062
     -1.74383      1.34494      2.42577        -0.000010     -0.000018      0.001007
     -1.71738      1.12234      7.34569        -0.000362     -0.001378      0.001344
     -1.04263      1.89666      4.89506         0.001172     -0.000293     -0.000942
     -0.78715      3.52100      6.96736         0.001711      0.000578     -0.000513
     -0.73928     -1.33841      7.78506        -0.000156      0.000025      0.000480
     -0.52657     -1.04451     11.90052         0.001854     -0.000887     -0.001120
     -4.46651      1.94464      9.65242        -0.572523     -0.565738     -0.011802
      0.72540     -3.49356      7.69117        -0.000514     -0.001696      0.001901
      0.84578      5.57066      6.65886        -0.001167      0.000083     -0.001646
      0.77324      1.10142      3.07490         0.001239     -0.000522     -0.000219
      0.88040     -1.86729      9.83241        -0.001008     -0.000267      0.000637
      0.87956      1.42671      6.69255         0.000272      0.000261      0.000660
      1.47805     -4.92019      9.80412         0.001397     -0.000104      0.001391
      1.92772     -1.14818      7.53202        -0.000960      0.000665     -0.000644
      1.94915     -0.51382      4.85102        -0.000456      0.003683      0.001497
     -2.09022      1.05670     12.22517        -0.000662     -0.000663     -0.001374
     -5.85307     -1.32821      7.24034         0.001320     -0.000750      0.001178
     -1.75005      5.95488      7.16894         0.002624      0.002737     -0.001021
      3.38497      1.20157      3.38140        -0.001006     -0.001506     -0.001052
      3.69554      0.89682      6.61212        -0.000817     -0.000056     -0.000603
      4.54288      3.39131      6.99062        -0.000299      0.001939     -0.001350
     -4.60341     -1.84005      8.14809        -0.001843     -0.001246     -0.002822
     -1.87268     -0.24974      8.20129         0.000963     -0.001318     -0.001798
     -1.86761     -0.30549     11.36276         0.001183     -0.001389      0.001255
     -0.66374      5.03098      6.38562        -0.003336      0.000249      0.001626
     -0.60652      1.96169      6.47255        -0.000054      0.001198     -0.000406
     -0.56727      1.96822      3.34194        -0.000001      0.001445     -0.001070
      0.73085     -1.93574      8.22386         0.001460      0.000294     -0.000218
      0.75634     -1.94234     11.43889         0.002114      0.001466      0.001478
      0.88212     -4.99706      8.30368        -0.000295      0.002359      0.000424
      2.09081      0.23429      3.39605        -0.001475     -0.002183      0.000315
      4.92836      1.87816      6.46508        -0.000475     -0.000164      0.000991
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26257624 eV

  ML energy  without entropy=     -319.26257624  ML energy(sigma->0) =     -319.26257624

      MLFF:  cpu time      0.0206: real time      0.0217
     LOOP+:  cpu time      0.0206: real time      0.0217
 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:    -14.87570   -14.49352   -13.41940     0.63625    -1.04254    -0.33469
  in kB     -29.62240   -28.86135   -26.72244     1.26698    -2.07604    -0.66647
  external pressure =      -28.40 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.40 kB
  Total+kin.   -29.622     -28.861     -26.722       1.267      -2.076      -0.666
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662         0.001973     -0.000836     -0.001569
      0.32492     -4.15455      4.77308        -0.551725     -0.559657     -0.012521
      1.21645     -2.36188      4.80456        -0.005666      0.012976     -0.000951
      0.25863     -1.98177      5.16329         0.001116     -0.001730     -0.004091
      1.42944     -2.43931      3.74009         0.000922     -0.001467     -0.000478
      1.95580     -2.67757      5.53679        -0.003101     -0.001410      0.003787
     -5.02586     -1.76461      9.71724         0.000006     -0.002393     -0.001259
     -4.20411     -3.37859      7.78882        -0.000499      0.000959      0.000809
     -3.33760     -0.86525      7.87201        -0.000185     -0.003873     -0.001043
     -1.75644      0.13194      9.79171         0.004687     -0.001343     -0.000672
     -1.74383      1.34494      2.42577        -0.000017      0.000369      0.000686
     -1.71738      1.12234      7.34569         0.001697     -0.000062     -0.000391
     -1.04263      1.89666      4.89506         0.000548     -0.000297     -0.000502
     -0.78715      3.52100      6.96736        -0.001015      0.000225      0.002551
     -0.73928     -1.33841      7.78506         0.000602     -0.000740     -0.000990
     -0.52657     -1.04451     11.90052         0.002102     -0.000476     -0.001065
     -4.46651      1.92464      9.65242         0.550223      0.561177      0.017247
      0.72540     -3.49356      7.69117         0.001979      0.000582     -0.001838
      0.84578      5.57066      6.65886        -0.000091     -0.001278     -0.000237
      0.77324      1.10142      3.07490         0.000051     -0.000455      0.000709
      0.88040     -1.86729      9.83241        -0.000733     -0.000521      0.000279
      0.87956      1.42671      6.69255         0.000515      0.000739      0.000864
      1.47805     -4.92019      9.80412         0.001398     -0.000024      0.000717
      1.92772     -1.14818      7.53202        -0.000352     -0.000490     -0.001097
      1.94915     -0.51382      4.85102        -0.000362     -0.002191      0.000961
     -2.09022      1.05670     12.22517         0.001096      0.000358      0.000269
     -5.85307     -1.32821      7.24034        -0.000432     -0.003007     -0.000449
     -1.75005      5.95488      7.16894         0.000417     -0.000280      0.002356
      3.38497      1.20157      3.38140        -0.000772     -0.001639      0.002472
      3.69554      0.89682      6.61212        -0.001001     -0.000125     -0.000346
      4.54288      3.39131      6.99062        -0.000520      0.001464     -0.001129
     -4.60341     -1.84005      8.14809        -0.000757      0.002920     -0.000858
     -1.87268     -0.24974      8.20129        -0.001657     -0.002137      0.000168
     -1.86761     -0.30549     11.36276         0.000349     -0.002768     -0.000648
     -0.66374      5.03098      6.38562        -0.001090      0.002967     -0.002404
     -0.60652      1.96169      6.47255         0.000077     -0.000097     -0.000573
     -0.56727      1.96822      3.34194         0.000489      0.002039     -0.001137
      0.73085     -1.93574      8.22386        -0.000577      0.000739      0.000474
      0.75634     -1.94234     11.43889         0.002486      0.002579      0.002611
      0.88212     -4.99706      8.30368        -0.001524     -0.000019      0.000188
      2.09081      0.23429      3.39605        -0.000298     -0.000931     -0.001646
      4.92836      1.87816      6.46508        -0.000360      0.000153      0.000747
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26254990 eV

  ML energy  without entropy=     -319.26254990  ML energy(sigma->0) =     -319.26254990

      MLFF:  cpu time      0.0206: real time      0.0226
     LOOP+:  cpu time      0.0206: real time      0.0226
 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:    -14.41155   -14.05061   -13.41807     1.10354    -1.03370    -0.32370
  in kB     -28.69814   -27.97939   -26.71979     2.19750    -2.05844    -0.64460
  external pressure =      -27.80 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.80 kB
  Total+kin.   -28.698     -27.979     -26.720       2.198      -2.058      -0.645
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662         0.002062     -0.001138     -0.001801
      0.32492     -4.15455      4.77308         0.005721      0.007387      0.010453
      1.21645     -2.36188      4.80456         0.000438      0.002295     -0.009496
      0.25863     -1.98177      5.16329        -0.001754     -0.000229     -0.002906
      1.42944     -2.43931      3.74009         0.003220      0.001702      0.002996
      1.95580     -2.67757      5.53679        -0.002877     -0.001150      0.001603
     -5.02586     -1.76461      9.71724         0.000210      0.000167     -0.001365
     -4.20411     -3.37859      7.78882        -0.000438      0.001226      0.001133
     -3.33760     -0.86525      7.87201        -0.001451     -0.001704      0.000521
     -1.75644      0.13194      9.79171         0.001363      0.000659     -0.001515
     -1.74383      1.34494      2.42577        -0.000113      0.000185      0.000910
     -1.71738      1.12234      7.34569         0.000457     -0.000721      0.000517
     -1.04263      1.89666      4.89506         0.000690     -0.000173     -0.000702
     -0.78715      3.52100      6.96736         0.000898      0.000325      0.000614
     -0.73928     -1.33841      7.78506         0.000003     -0.000288     -0.000198
     -0.52657     -1.04451     11.90052         0.002175     -0.000843     -0.001324
     -4.46651      1.93464      9.66242        -0.009583     -0.007943     -0.003335
      0.72540     -3.49356      7.69117         0.001201      0.000435     -0.000692
      0.84578      5.57066      6.65886        -0.000569     -0.001348     -0.001200
      0.77324      1.10142      3.07490        -0.000055     -0.000245      0.000593
      0.88040     -1.86729      9.83241        -0.000803     -0.000429      0.000406
      0.87956      1.42671      6.69255         0.000347      0.000537      0.000922
      1.47805     -4.92019      9.80412         0.001361      0.000076      0.001493
      1.92772     -1.14818      7.53202        -0.000931     -0.000148     -0.001132
      1.94915     -0.51382      4.85102        -0.000692      0.000447      0.002198
     -2.09022      1.05670     12.22517         0.000334     -0.000384     -0.000569
     -5.85307     -1.32821      7.24034         0.000620     -0.001649      0.000322
     -1.75005      5.95488      7.16894         0.001434      0.001171      0.000318
      3.38497      1.20157      3.38140        -0.001056     -0.001539      0.001369
      3.69554      0.89682      6.61212        -0.000892     -0.000162     -0.000102
      4.54288      3.39131      6.99062        -0.000406      0.001890     -0.001042
     -4.60341     -1.84005      8.14809        -0.001576      0.000083     -0.001783
     -1.87268     -0.24974      8.20129         0.000214     -0.002044     -0.000408
     -1.86761     -0.30549     11.36276         0.001166     -0.002040      0.001406
     -0.66374      5.03098      6.38562        -0.001940      0.001780     -0.000110
     -0.60652      1.96169      6.47255        -0.000042      0.000609     -0.000581
     -0.56727      1.96822      3.34194         0.000829      0.001371     -0.001215
      0.73085     -1.93574      8.22386         0.000506      0.000522      0.001110
      0.75634     -1.94234     11.43889         0.001574      0.001978      0.001854
      0.88212     -4.99706      8.30368        -0.000992      0.000611      0.000964
      2.09081      0.23429      3.39605        -0.000406     -0.001267     -0.000242
      4.92836      1.87816      6.46508        -0.000241     -0.000012      0.000013
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26537952 eV

  ML energy  without entropy=     -319.26537952  ML energy(sigma->0) =     -319.26537952

      MLFF:  cpu time      0.0197: real time      0.0283
     LOOP+:  cpu time      0.0197: real time      0.0283
 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:    -14.44788   -14.09622   -13.42950     1.07362    -1.02387    -0.32017
  in kB     -28.77049   -28.07020   -26.74255     2.13793    -2.03885    -0.63757
  external pressure =      -27.86 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.86 kB
  Total+kin.   -28.770     -28.070     -26.743       2.138      -2.039      -0.638
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662         0.001620     -0.001388     -0.000605
      0.32492     -4.15455      4.77308        -0.019478     -0.019032     -0.009606
      1.21645     -2.36188      4.80456        -0.001078      0.000123      0.008321
      0.25863     -1.98177      5.16329        -0.000042      0.000804     -0.004686
      1.42944     -2.43931      3.74009         0.000111     -0.002847     -0.002099
      1.95580     -2.67757      5.53679        -0.002917      0.001591      0.001239
     -5.02586     -1.76461      9.71724         0.000281      0.000093     -0.000746
     -4.20411     -3.37859      7.78882        -0.000507      0.001095      0.000972
     -3.33760     -0.86525      7.87201        -0.001185     -0.002393      0.000462
     -1.75644      0.13194      9.79171         0.002078     -0.000194     -0.000231
     -1.74383      1.34494      2.42577         0.000081      0.000176      0.000782
     -1.71738      1.12234      7.34569         0.000856     -0.000765      0.000411
     -1.04263      1.89666      4.89506         0.001031     -0.000404     -0.000744
     -0.78715      3.52100      6.96736        -0.000127      0.000485      0.001364
     -0.73928     -1.33841      7.78506         0.000408     -0.000358     -0.000244
     -0.52657     -1.04451     11.90052         0.001773     -0.000523     -0.000869
     -4.46651      1.93464      9.64242         0.019427      0.021104      0.009952
      0.72540     -3.49356      7.69117         0.000215     -0.001570      0.000946
      0.84578      5.57066      6.65886        -0.000682      0.000111     -0.000689
      0.77324      1.10142      3.07490         0.001326     -0.000736     -0.000086
      0.88040     -1.86729      9.83241        -0.000932     -0.000360      0.000516
      0.87956      1.42671      6.69255         0.000443      0.000479      0.000608
      1.47805     -4.92019      9.80412         0.001433     -0.000202      0.000634
      1.92772     -1.14818      7.53202        -0.000359      0.000363     -0.000564
      1.94915     -0.51382      4.85102        -0.000067      0.001172      0.000263
     -2.09022      1.05670     12.22517         0.000079      0.000016     -0.000536
     -5.85307     -1.32821      7.24034         0.000279     -0.002093      0.000425
     -1.75005      5.95488      7.16894         0.001615      0.001300      0.000997
      3.38497      1.20157      3.38140        -0.000757     -0.001631      0.000007
      3.69554      0.89682      6.61212        -0.000926     -0.000016     -0.000841
      4.54288      3.39131      6.99062        -0.000413      0.001515     -0.001431
     -4.60341     -1.84005      8.14809        -0.001056      0.001446     -0.001969
     -1.87268     -0.24974      8.20129        -0.000829     -0.001474     -0.001284
     -1.86761     -0.30549     11.36276         0.000467     -0.002226     -0.000690
     -0.66374      5.03098      6.38562        -0.002477      0.001296     -0.000593
     -0.60652      1.96169      6.47255         0.000018      0.000473     -0.000372
     -0.56727      1.96822      3.34194        -0.000343      0.002082     -0.000980
      0.73085     -1.93574      8.22386         0.000400      0.000531     -0.000809
      0.75634     -1.94234     11.43889         0.003012      0.002054      0.002221
      0.88212     -4.99706      8.30368        -0.000794      0.001744     -0.000182
      2.09081      0.23429      3.39605        -0.001390     -0.001842     -0.000965
      4.92836      1.87816      6.46508        -0.000595      0.000004      0.001701
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26531624 eV

  ML energy  without entropy=     -319.26531624  ML energy(sigma->0) =     -319.26531624

      MLFF:  cpu time      0.0195: real time      0.0266
     LOOP+:  cpu time      0.0195: real time      0.0266
 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:    -14.42541   -14.03858   -13.40210     1.09652    -1.04375    -0.30994
  in kB     -28.72572   -27.95542   -26.68799     2.18353    -2.07845    -0.61719
  external pressure =      -27.79 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.79 kB
  Total+kin.   -28.726     -27.955     -26.688       2.184      -2.078      -0.617
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662         0.002199     -0.005497      0.003607
      0.32492     -4.15455      4.77308        -0.001626     -0.002026     -0.000366
      1.21645     -2.36188      4.80456         0.000452      0.000817     -0.000844
      0.25863     -1.98177      5.16329        -0.000849      0.000614     -0.003928
      1.42944     -2.43931      3.74009         0.001259     -0.000155     -0.000017
      1.95580     -2.67757      5.53679        -0.003052      0.000003      0.002339
     -5.02586     -1.76461      9.71724         0.000571      0.000284     -0.001148
     -4.20411     -3.37859      7.78882         0.000737      0.001163      0.000911
     -3.33760     -0.86525      7.87201         0.000864     -0.002079      0.000246
     -1.75644      0.13194      9.79171         0.002792     -0.001559     -0.005210
     -1.74383      1.34494      2.42577         0.001205      0.000065      0.002329
     -1.71738      1.12234      7.34569         0.001358     -0.003683      0.001226
     -1.04263      1.89666      4.89506         0.001343     -0.000503     -0.000825
     -0.78715      3.52100      6.96736         0.000309      0.000437      0.001005
     -0.73928     -1.33841      7.78506         0.007853     -0.020656     -0.002049
     -0.52657     -1.04451     11.90052         0.003202     -0.002428     -0.001499
     -4.46651      1.93464      9.65242         0.000205      0.001869      0.003589
      0.73540     -3.49356      7.69117        -0.056199      0.021785     -0.008414
      0.84578      5.57066      6.65886        -0.002077     -0.002425     -0.001588
      0.77324      1.10142      3.07490         0.002346     -0.000286      0.000057
      0.88040     -1.86729      9.83241        -0.006904     -0.000123      0.001892
      0.87956      1.42671      6.69255        -0.000609      0.001909      0.000080
      1.47805     -4.92019      9.80412        -0.004157     -0.005239      0.011255
      1.92772     -1.14818      7.53202        -0.002880      0.016781     -0.003987
      1.94915     -0.51382      4.85102         0.000638      0.002955     -0.002185
     -2.09022      1.05670     12.22517        -0.000610     -0.016111     -0.005077
     -5.85307     -1.32821      7.24034         0.001178     -0.002039      0.000694
     -1.75005      5.95488      7.16894         0.001918      0.003145      0.001539
      3.38497      1.20157      3.38140         0.004204      0.016712     -0.003616
      3.69554      0.89682      6.61212        -0.001008      0.000787     -0.000616
      4.54288      3.39131      6.99062        -0.000943      0.002254     -0.000497
     -4.60341     -1.84005      8.14809        -0.003527      0.000579     -0.001711
     -1.87268     -0.24974      8.20129        -0.007267      0.003968      0.002370
     -1.86761     -0.30549     11.36276         0.000571      0.003421      0.006115
     -0.66374      5.03098      6.38562        -0.001136      0.000907     -0.000805
     -0.60652      1.96169      6.47255         0.000871      0.001260     -0.000914
     -0.56727      1.96822      3.34194        -0.002213      0.001727     -0.001178
      0.73085     -1.93574      8.22386         0.032129      0.001639     -0.000344
      0.75634     -1.94234     11.43889         0.001976      0.002635      0.001941
      0.88212     -4.99706      8.30368         0.030379     -0.016551      0.008284
      2.09081      0.23429      3.39605        -0.006993     -0.005545      0.000263
      4.92836      1.87816      6.46508         0.001494     -0.000812     -0.002923
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26510311 eV

  ML energy  without entropy=     -319.26510311  ML energy(sigma->0) =     -319.26510311

      MLFF:  cpu time      0.0200: real time      0.0226
     LOOP+:  cpu time      0.0200: real time      0.0226
 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:    -14.42939   -14.10501   -13.44594     1.08691    -1.01366    -0.33418
  in kB     -28.73365   -28.08771   -26.77529     2.16440    -2.01853    -0.66546
  external pressure =      -27.87 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.87 kB
  Total+kin.   -28.734     -28.088     -26.775       2.164      -2.019      -0.665
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662         0.001470      0.003009     -0.006041
      0.32492     -4.15455      4.77308        -0.005035     -0.002615      0.001768
      1.21645     -2.36188      4.80456        -0.001202      0.001288     -0.000305
      0.25863     -1.98177      5.16329        -0.000963      0.000020     -0.003681
      1.42944     -2.43931      3.74009         0.002094     -0.000926      0.000966
      1.95580     -2.67757      5.53679        -0.002695      0.000493      0.000461
     -5.02586     -1.76461      9.71724        -0.000076     -0.000013     -0.000961
     -4.20411     -3.37859      7.78882        -0.001686      0.001155      0.001196
     -3.33760     -0.86525      7.87201        -0.003493     -0.001975      0.000764
     -1.75644      0.13194      9.79171         0.000634      0.002025      0.003465
     -1.74383      1.34494      2.42577        -0.001248      0.000301     -0.000658
     -1.71738      1.12234      7.34569        -0.000054      0.002186     -0.000269
     -1.04263      1.89666      4.89506         0.000383     -0.000077     -0.000626
     -0.78715      3.52100      6.96736         0.000465      0.000366      0.000967
     -0.73928     -1.33841      7.78506        -0.007472      0.020206      0.001574
     -0.52657     -1.04451     11.90052         0.000742      0.001072     -0.000704
     -4.46651      1.93464      9.65242         0.002521      0.004364      0.002603
      0.71540     -3.49356      7.69117         0.058101     -0.022953      0.009453
      0.84578      5.57066      6.65886         0.000834      0.001205     -0.000291
      0.77324      1.10142      3.07490        -0.001058     -0.000701      0.000449
      0.88040     -1.86729      9.83241         0.005174     -0.000691     -0.001040
      0.87956      1.42671      6.69255         0.001410     -0.000911      0.001444
      1.47805     -4.92019      9.80412         0.006925      0.005114     -0.009140
      1.92772     -1.14818      7.53202         0.001583     -0.016482      0.002278
      1.94915     -0.51382      4.85102        -0.001351     -0.001225      0.004667
     -2.09022      1.05670     12.22517         0.000986      0.015694      0.003944
     -5.85307     -1.32821      7.24034        -0.000297     -0.001713      0.000032
     -1.75005      5.95488      7.16894         0.001147     -0.000654     -0.000222
      3.38497      1.20157      3.38140        -0.006009     -0.020016      0.005012
      3.69554      0.89682      6.61212        -0.000809     -0.000973     -0.000334
      4.54288      3.39131      6.99062         0.000129      0.001154     -0.002009
     -4.60341     -1.84005      8.14809         0.000910      0.000928     -0.002042
     -1.87268     -0.24974      8.20129         0.006624     -0.007460     -0.004059
     -1.86761     -0.30549     11.36276         0.001062     -0.007742     -0.005458
     -0.66374      5.03098      6.38562        -0.003288      0.002147      0.000110
     -0.60652      1.96169      6.47255        -0.000797     -0.000181     -0.000123
     -0.56727      1.96822      3.34194         0.002707      0.001735     -0.001011
      0.73085     -1.93574      8.22386        -0.031236     -0.001645      0.000278
      0.75634     -1.94234     11.43889         0.002606      0.001388      0.002207
      0.88212     -4.99706      8.30368        -0.032493      0.019915     -0.007932
      2.09081      0.23429      3.39605         0.005119      0.002386     -0.001471
      4.92836      1.87816      6.46508        -0.002362      0.000801      0.004740
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26508747 eV

  ML energy  without entropy=     -319.26508747  ML energy(sigma->0) =     -319.26508747

      MLFF:  cpu time      0.0201: real time      0.0225
     LOOP+:  cpu time      0.0201: real time      0.0225
 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:    -14.42121   -14.05602   -13.44590     1.14154    -0.74135    -0.33365
  in kB     -28.71737   -27.99016   -26.77521     2.27317    -1.47626    -0.66440
  external pressure =      -27.83 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.83 kB
  Total+kin.   -28.717     -27.990     -26.775       2.273      -1.476      -0.664
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662        -0.001889     -0.014031      0.011424
      0.32492     -4.15455      4.77308        -0.001719     -0.002035      0.000067
      1.21645     -2.36188      4.80456        -0.000370      0.001912     -0.000198
      0.25863     -1.98177      5.16329         0.000004     -0.000507     -0.002602
      1.42944     -2.43931      3.74009         0.001993     -0.000126     -0.000151
      1.95580     -2.67757      5.53679        -0.003651      0.000443      0.002567
     -5.02586     -1.76461      9.71724         0.000337      0.000552      0.000104
     -4.20411     -3.37859      7.78882        -0.000364      0.000356      0.001123
     -3.33760     -0.86525      7.87201        -0.005885     -0.001929      0.001026
     -1.75644      0.13194      9.79171        -0.001174      0.004038      0.008639
     -1.74383      1.34494      2.42577        -0.000896      0.000749     -0.002844
     -1.71738      1.12234      7.34569        -0.001298      0.004040     -0.000440
     -1.04263      1.89666      4.89506         0.000863      0.000086     -0.001794
     -0.78715      3.52100      6.96736         0.000456      0.001951      0.000982
     -0.73928     -1.33841      7.78506        -0.026430      0.029037      0.003980
     -0.52657     -1.04451     11.90052        -0.004300      0.005133      0.002546
     -4.46651      1.93464      9.65242        -0.000472      0.001994      0.004115
      0.72540     -3.48356      7.69117         0.022289     -0.532022      0.016757
      0.84578      5.57066      6.65886         0.001244      0.004512      0.001083
      0.77324      1.10142      3.07490         0.004858     -0.001024      0.000267
      0.88040     -1.86729      9.83241        -0.000904      0.006993      0.027954
      0.87956      1.42671      6.69255        -0.000743      0.004679     -0.001118
      1.47805     -4.92019      9.80412        -0.002213      0.006334     -0.026444
      1.92772     -1.14818      7.53202         0.015585      0.035841     -0.008814
      1.94915     -0.51382      4.85102         0.002444      0.004987     -0.006710
     -2.09022      1.05670     12.22517        -0.016331      0.036682      0.010777
     -5.85307     -1.32821      7.24034         0.001751     -0.001322      0.003569
     -1.75005      5.95488      7.16894         0.003488      0.005383      0.002282
      3.38497      1.20157      3.38140         0.024914      0.029275     -0.008202
      3.69554      0.89682      6.61212         0.004709      0.004361     -0.004803
      4.54288      3.39131      6.99062         0.000144     -0.002831     -0.001483
     -4.60341     -1.84005      8.14809        -0.000264      0.001745     -0.003405
     -1.87268     -0.24974      8.20129         0.013668     -0.013036     -0.007333
     -1.86761     -0.30549     11.36276         0.006043     -0.019302     -0.015112
     -0.66374      5.03098      6.38562        -0.003414     -0.001888     -0.002162
     -0.60652      1.96169      6.47255         0.000571     -0.002573      0.001071
     -0.56727      1.96822      3.34194        -0.000596      0.002829      0.000540
      0.73085     -1.93574      8.22386         0.004136      0.201709      0.056409
      0.75634     -1.94234     11.43889         0.005013      0.004658     -0.012080
      0.88212     -4.99706      8.30368        -0.018738      0.201823     -0.068570
      2.09081      0.23429      3.39605        -0.017003     -0.010995      0.001163
      4.92836      1.87816      6.46508        -0.005855      0.001516      0.015819
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26271861 eV

  ML energy  without entropy=     -319.26271861  ML energy(sigma->0) =     -319.26271861

      MLFF:  cpu time      0.0205: real time      0.0230
     LOOP+:  cpu time      0.0205: real time      0.0230
 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:    -14.43099   -14.05474   -13.39584     1.03950    -1.31672    -0.30964
  in kB     -28.73684   -27.98760   -26.67551     2.06998    -2.62202    -0.61659
  external pressure =      -27.80 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.80 kB
  Total+kin.   -28.737     -27.988     -26.676       2.070      -2.622      -0.617
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662         0.005561      0.011450     -0.013772
      0.32492     -4.15455      4.77308        -0.004939     -0.002634      0.001282
      1.21645     -2.36188      4.80456        -0.000371      0.000225     -0.000943
      0.25863     -1.98177      5.16329        -0.001785      0.001121     -0.004950
      1.42944     -2.43931      3.74009         0.001370     -0.000955      0.001106
      1.95580     -2.67757      5.53679        -0.002092      0.000058      0.000177
     -5.02586     -1.76461      9.71724         0.000154     -0.000283     -0.002216
     -4.20411     -3.37859      7.78882        -0.000568      0.001963      0.000979
     -3.33760     -0.86525      7.87201         0.003241     -0.002128     -0.000023
     -1.75644      0.13194      9.79171         0.004591     -0.003567     -0.010377
     -1.74383      1.34494      2.42577         0.000851     -0.000383      0.004505
     -1.71738      1.12234      7.34569         0.002606     -0.005538      0.001391
     -1.04263      1.89666      4.89506         0.000858     -0.000661      0.000342
     -0.78715      3.52100      6.96736         0.000318     -0.001148      0.000989
     -0.73928     -1.33841      7.78506         0.026485     -0.029380     -0.004396
     -0.52657     -1.04451     11.90052         0.008238     -0.006486     -0.004752
     -4.46651      1.93464      9.65242         0.003212      0.004272      0.002110
      0.72540     -3.50356      7.69117        -0.022506      0.530241     -0.027660
      0.84578      5.57066      6.65886        -0.002497     -0.005758     -0.002980
      0.77324      1.10142      3.07490        -0.003580      0.000054      0.000233
      0.88040     -1.86729      9.83241        -0.000803     -0.007883     -0.026917
      0.87956      1.42671      6.69255         0.001538     -0.003675      0.002632
      1.47805     -4.92019      9.80412         0.004991     -0.006277      0.028519
      1.92772     -1.14818      7.53202        -0.016503     -0.035148      0.007027
      1.94915     -0.51382      4.85102        -0.003161     -0.003284      0.009212
     -2.09022      1.05670     12.22517         0.017008     -0.037416     -0.011974
     -5.85307     -1.32821      7.24034        -0.000858     -0.002430     -0.002839
     -1.75005      5.95488      7.16894        -0.000389     -0.002844     -0.000965
      3.38497      1.20157      3.38140        -0.027020     -0.032697      0.009716
      3.69554      0.89682      6.61212        -0.006541     -0.004558      0.003883
      4.54288      3.39131      6.99062        -0.000959      0.006230     -0.001007
     -4.60341     -1.84005      8.14809        -0.002357     -0.000228     -0.000357
     -1.87268     -0.24974      8.20129        -0.014233      0.009482      0.005666
     -1.86761     -0.30549     11.36276        -0.004390      0.015077      0.015836
     -0.66374      5.03098      6.38562        -0.000990      0.004979      0.001485
     -0.60652      1.96169      6.47255        -0.000492      0.003626     -0.002095
     -0.56727      1.96822      3.34194         0.001086      0.000622     -0.002734
      0.73085     -1.93574      8.22386        -0.003304     -0.187397     -0.051165
      0.75634     -1.94234     11.43889        -0.000445     -0.000630      0.016151
      0.88212     -4.99706      8.30368         0.018501     -0.212345      0.075276
      2.09081      0.23429      3.39605         0.015175      0.007843     -0.002332
      4.92836      1.87816      6.46508         0.005000     -0.001512     -0.014065
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26273236 eV

  ML energy  without entropy=     -319.26273236  ML energy(sigma->0) =     -319.26273236

      MLFF:  cpu time      0.0210: real time      0.0221
     LOOP+:  cpu time      0.0210: real time      0.0221
 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:    -14.43033   -13.85451   -13.31662     1.07646    -1.04217    -0.29156
  in kB     -28.73553   -27.58889   -26.51777     2.14358    -2.07531    -0.58059
  external pressure =      -27.61 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.61 kB
  Total+kin.   -28.736     -27.589     -26.518       2.144      -2.075      -0.581
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662         0.004204      0.001521     -0.001591
      0.32492     -4.15455      4.77308        -0.004721     -0.006605     -0.000116
      1.21645     -2.36188      4.80456        -0.000469      0.005324      0.002462
      0.25863     -1.98177      5.16329        -0.000939      0.001395     -0.005309
      1.42944     -2.43931      3.74009         0.001277     -0.001646      0.001095
      1.95580     -2.67757      5.53679        -0.002007      0.000275      0.000706
     -5.02586     -1.76461      9.71724         0.000270      0.000300     -0.000707
     -4.20411     -3.37859      7.78882         0.000527      0.001168      0.001465
     -3.33760     -0.86525      7.87201        -0.001075     -0.001638      0.000839
     -1.75644      0.13194      9.79171         0.001504      0.000831     -0.000932
     -1.74383      1.34494      2.42577         0.002001     -0.000766      0.005076
     -1.71738      1.12234      7.34569         0.000538     -0.000335      0.000624
     -1.04263      1.89666      4.89506         0.000852     -0.000418     -0.000368
     -0.78715      3.52100      6.96736         0.000057      0.000292      0.001469
     -0.73928     -1.33841      7.78506         0.001596     -0.001526     -0.005403
     -0.52657     -1.04451     11.90052        -0.001168      0.001566      0.001449
     -4.46651      1.93464      9.65242         0.001318      0.004952      0.002281
      0.72540     -3.49356      7.70117        -0.008365      0.021947     -0.115935
      0.84578      5.57066      6.65886        -0.000963      0.000208     -0.000856
      0.77324      1.10142      3.07490         0.000170     -0.000360      0.000210
      0.88040     -1.86729      9.83241        -0.000555      0.015432      0.019732
      0.87956      1.42671      6.69255        -0.000264     -0.000230      0.001097
      1.47805     -4.92019      9.80412         0.005431     -0.017328      0.023292
      1.92772     -1.14818      7.53202        -0.003936     -0.006334     -0.006980
      1.94915     -0.51382      4.85102        -0.001575     -0.002258      0.001512
     -2.09022      1.05670     12.22517        -0.003609      0.008316     -0.005479
     -5.85307     -1.32821      7.24034         0.002750     -0.001226      0.003614
     -1.75005      5.95488      7.16894         0.001005      0.000122      0.000624
      3.38497      1.20157      3.38140        -0.004947     -0.007372     -0.004174
      3.69554      0.89682      6.61212        -0.004150     -0.002626      0.001493
      4.54288      3.39131      6.99062        -0.001007      0.001789      0.001680
     -4.60341     -1.84005      8.14809        -0.003106      0.000776     -0.003679
     -1.87268     -0.24974      8.20129         0.000861     -0.002980     -0.001636
     -1.86761     -0.30549     11.36276         0.003981     -0.006086     -0.000720
     -0.66374      5.03098      6.38562        -0.002125      0.001712     -0.000680
     -0.60652      1.96169      6.47255         0.000034      0.000564     -0.000658
     -0.56727      1.96822      3.34194        -0.001390      0.001404     -0.003153
      0.73085     -1.93574      8.22386         0.000205      0.053506      0.049917
      0.75634     -1.94234     11.43889         0.003667      0.002090     -0.010212
      0.88212     -4.99706      8.30368         0.006731     -0.067821      0.061407
      2.09081      0.23429      3.39605         0.002742      0.000533     -0.001083
      4.92836      1.87816      6.46508         0.004647      0.001535     -0.012369
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26480137 eV

  ML energy  without entropy=     -319.26480137  ML energy(sigma->0) =     -319.26480137

      MLFF:  cpu time      0.0210: real time      0.0219
     LOOP+:  cpu time      0.0210: real time      0.0219
 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:    -14.42316   -14.28387   -13.53324     1.10629    -1.01530    -0.35228
  in kB     -28.72125   -28.44388   -26.94914     2.20299    -2.02180    -0.70150
  external pressure =      -28.04 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.04 kB
  Total+kin.   -28.721     -28.444     -26.949       2.203      -2.022      -0.701
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662        -0.000502     -0.003987     -0.000874
      0.32492     -4.15455      4.77308        -0.001875      0.001970      0.001590
      1.21645     -2.36188      4.80456        -0.000247     -0.003236     -0.003708
      0.25863     -1.98177      5.16329        -0.000838     -0.000797     -0.002213
      1.42944     -2.43931      3.74009         0.002109      0.000615     -0.000163
      1.95580     -2.67757      5.53679        -0.003784      0.000247      0.002055
     -5.02586     -1.76461      9.71724         0.000233     -0.000020     -0.001394
     -4.20411     -3.37859      7.78882        -0.001451      0.001150      0.000640
     -3.33760     -0.86525      7.87201        -0.001538     -0.002422      0.000177
     -1.75644      0.13194      9.79171         0.001900     -0.000339     -0.000797
     -1.74383      1.34494      2.42577        -0.002036      0.001136     -0.003400
     -1.71738      1.12234      7.34569         0.000762     -0.001168      0.000344
     -1.04263      1.89666      4.89506         0.000878     -0.000163     -0.001075
     -0.78715      3.52100      6.96736         0.000720      0.000511      0.000502
     -0.73928     -1.33841      7.78506        -0.001084      0.000725      0.004951
     -0.52657     -1.04451     11.90052         0.005091     -0.002908     -0.003653
     -4.46651      1.93464      9.65242         0.001381      0.001215      0.003919
      0.72540     -3.49356      7.68117         0.009501     -0.022462      0.116827
      0.84578      5.57066      6.65886        -0.000278     -0.001400     -0.001023
      0.77324      1.10142      3.07490         0.001144     -0.000605      0.000294
      0.88040     -1.86729      9.83241        -0.001164     -0.015987     -0.018633
      0.87956      1.42671      6.69255         0.001068      0.001218      0.000431
      1.47805     -4.92019      9.80412        -0.002508      0.016951     -0.020973
      1.92772     -1.14818      7.53202         0.002627      0.006375      0.005332
      1.94915     -0.51382      4.85102         0.000864      0.003991      0.000990
     -2.09022      1.05670     12.22517         0.003952     -0.008486      0.004427
     -5.85307     -1.32821      7.24034        -0.001854     -0.002528     -0.002877
     -1.75005      5.95488      7.16894         0.002075      0.002396      0.000675
      3.38497      1.20157      3.38140         0.003205      0.004332      0.005499
      3.69554      0.89682      6.61212         0.002314      0.002433     -0.002440
      4.54288      3.39131      6.99062         0.000191      0.001609     -0.004168
     -4.60341     -1.84005      8.14809         0.000436      0.000734     -0.000086
     -1.87268     -0.24974      8.20129        -0.001576     -0.000444     -0.000038
     -1.86761     -0.30549     11.36276        -0.002302      0.001712      0.001361
     -0.66374      5.03098      6.38562        -0.002307      0.001325     -0.000012
     -0.60652      1.96169      6.47255         0.000043      0.000532     -0.000391
     -0.56727      1.96822      3.34194         0.001836      0.002050      0.000953
      0.73085     -1.93574      8.22386         0.000635     -0.051623     -0.050241
      0.75634     -1.94234     11.43889         0.000928      0.001928      0.014313
      0.88212     -4.99706      8.30368        -0.008399      0.068717     -0.061165
      2.09081      0.23429      3.39605        -0.004671     -0.003768     -0.000108
      4.92836      1.87816      6.46508        -0.005478     -0.001532      0.014152
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26479682 eV

  ML energy  without entropy=     -319.26479682  ML energy(sigma->0) =     -319.26479682

      MLFF:  cpu time      0.0205: real time      0.0221
     LOOP+:  cpu time      0.0205: real time      0.0221
 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:    -14.58902   -13.96918   -13.42833     1.16232    -1.07955    -0.41970
  in kB     -29.05153   -27.81724   -26.74022     2.31455    -2.14974    -0.83576
  external pressure =      -27.87 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.87 kB
  Total+kin.   -29.052     -27.817     -26.740       2.315      -2.150      -0.836
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662         0.002407     -0.001472      0.000585
      0.32492     -4.15455      4.77308        -0.002173     -0.002735      0.001207
      1.21645     -2.36188      4.80456        -0.000794     -0.000358      0.000402
      0.25863     -1.98177      5.16329        -0.001152      0.000497     -0.003654
      1.42944     -2.43931      3.74009         0.001374     -0.000859      0.001255
      1.95580     -2.67757      5.53679        -0.002856      0.000365      0.001650
     -5.02586     -1.76461      9.71724         0.012792      0.005791      0.028205
     -4.20411     -3.37859      7.78882        -0.001220      0.003102      0.003933
     -3.33760     -0.86525      7.87201        -0.005490     -0.004170      0.000792
     -1.75644      0.13194      9.79171         0.007494      0.013428     -0.025379
     -1.74383      1.34494      2.42577         0.001048     -0.000080      0.001508
     -1.71738      1.12234      7.34569         0.002388      0.005599     -0.003815
     -1.04263      1.89666      4.89506         0.001475      0.002647      0.002332
     -0.78715      3.52100      6.96736         0.009863      0.028551      0.000649
     -0.73928     -1.33841      7.78506         0.001264     -0.001568     -0.002844
     -0.52657     -1.04451     11.90052         0.045863     -0.001780      0.000059
     -4.46651      1.93464      9.65242         0.000541      0.002582      0.003151
      0.72540     -3.49356      7.69117        -0.000755      0.001270     -0.000227
      0.85578      5.57066      6.65886        -0.472075     -0.230144     -0.015122
      0.77324      1.10142      3.07490         0.004331     -0.005219     -0.001339
      0.88040     -1.86729      9.83241         0.002529     -0.002258     -0.004610
      0.87956      1.42671      6.69255        -0.002474      0.002978      0.000052
      1.47805     -4.92019      9.80412         0.000990      0.000389      0.003272
      1.92772     -1.14818      7.53202        -0.000060      0.000470     -0.001800
      1.94915     -0.51382      4.85102         0.000266      0.001247     -0.004665
     -2.09022      1.05670     12.22517        -0.002587      0.022817      0.007996
     -5.85307     -1.32821      7.24034         0.009348     -0.003510      0.005847
     -1.75005      5.95488      7.16894         0.036227     -0.009830     -0.014590
      3.38497      1.20157      3.38140        -0.005453     -0.005540     -0.000652
      3.69554      0.89682      6.61212        -0.001365     -0.000858     -0.000809
      4.54288      3.39131      6.99062         0.002170     -0.003693     -0.000603
     -4.60341     -1.84005      8.14809         0.003099      0.001691     -0.020027
     -1.87268     -0.24974      8.20129         0.002663      0.000370      0.014176
     -1.86761     -0.30549     11.36276         0.158971      0.100513     -0.019397
     -0.66374      5.03098      6.38562         0.203106      0.063707      0.029372
     -0.60652      1.96169      6.47255         0.003129     -0.016749     -0.003647
     -0.56727      1.96822      3.34194        -0.001679      0.001093     -0.002818
      0.73085     -1.93574      8.22386        -0.001105      0.001044      0.003233
      0.75634     -1.94234     11.43889        -0.018103      0.016196      0.006626
      0.88212     -4.99706      8.30368         0.009725     -0.004159     -0.007315
      2.09081      0.23429      3.39605        -0.002591      0.015763      0.016521
      4.92836      1.87816      6.46508        -0.001129      0.002873      0.000492
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26301232 eV

  ML energy  without entropy=     -319.26301232  ML energy(sigma->0) =     -319.26301232

      MLFF:  cpu time      0.0200: real time      0.0224
     LOOP+:  cpu time      0.0200: real time      0.0224
 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:    -14.24251   -14.16204   -13.41775     1.03390    -0.97753    -0.22174
  in kB     -28.36152   -28.20127   -26.71916     2.05884    -1.94658    -0.44156
  external pressure =      -27.76 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.76 kB
  Total+kin.   -28.362     -28.201     -26.719       2.059      -1.947      -0.442
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662         0.001276     -0.001050     -0.002962
      0.32492     -4.15455      4.77308        -0.004479     -0.001900      0.000169
      1.21645     -2.36188      4.80456         0.000057      0.002430     -0.001571
      0.25863     -1.98177      5.16329        -0.000634      0.000131     -0.003962
      1.42944     -2.43931      3.74009         0.001951     -0.000219     -0.000254
      1.95580     -2.67757      5.53679        -0.002912      0.000127      0.001131
     -5.02586     -1.76461      9.71724        -0.012353     -0.005595     -0.030586
     -4.20411     -3.37859      7.78882         0.000288     -0.000786     -0.001818
     -3.33760     -0.86525      7.87201         0.002848      0.000110      0.000225
     -1.75644      0.13194      9.79171        -0.004194     -0.012905      0.023577
     -1.74383      1.34494      2.42577        -0.001075      0.000438      0.000188
     -1.71738      1.12234      7.34569        -0.001084     -0.007054      0.004780
     -1.04263      1.89666      4.89506         0.000247     -0.003232     -0.003784
     -0.78715      3.52100      6.96736        -0.009096     -0.028016      0.001345
     -0.73928     -1.33841      7.78506        -0.000858      0.000921      0.002418
     -0.52657     -1.04451     11.90052        -0.041141      0.000455     -0.002147
     -4.46651      1.93464      9.65242         0.002172      0.003658      0.003038
      0.72540     -3.49356      7.69117         0.002156     -0.002472      0.000458
      0.83578      5.57066      6.65886         0.477137      0.227587      0.017242
      0.77324      1.10142      3.07490        -0.003031      0.004230      0.001835
      0.88040     -1.86729      9.83241        -0.004248      0.001449      0.005502
      0.87956      1.42671      6.69255         0.003267     -0.001944      0.001472
      1.47805     -4.92019      9.80412         0.001806     -0.000532     -0.001184
      1.92772     -1.14818      7.53202        -0.001225     -0.000243      0.000111
      1.94915     -0.51382      4.85102        -0.000962      0.000483      0.007122
     -2.09022      1.05670     12.22517         0.002815     -0.023226     -0.009128
     -5.85307     -1.32821      7.24034        -0.008455     -0.000247     -0.005082
     -1.75005      5.95488      7.16894        -0.033685      0.012452      0.016071
      3.38497      1.20157      3.38140         0.003666      0.002351      0.002015
      3.69554      0.89682      6.61212        -0.000455      0.000677     -0.000142
      4.54288      3.39131      6.99062        -0.002985      0.007093     -0.001873
     -4.60341     -1.84005      8.14809        -0.005775     -0.000193      0.016256
     -1.87268     -0.24974      8.20129        -0.003288     -0.003885     -0.015932
     -1.86761     -0.30549     11.36276        -0.150418     -0.097714      0.018822
     -0.66374      5.03098      6.38562        -0.220539     -0.066250     -0.032731
     -0.60652      1.96169      6.47255        -0.003044      0.017833      0.002594
     -0.56727      1.96822      3.34194         0.002150      0.002375      0.000633
      0.73085     -1.93574      8.22386         0.002015      0.000010     -0.002937
      0.75634     -1.94234     11.43889         0.022653     -0.012135     -0.002527
      0.88212     -4.99706      8.30368        -0.011565      0.006598      0.008126
      2.09081      0.23429      3.39605         0.000714     -0.018954     -0.017758
      4.92836      1.87816      6.46508         0.000279     -0.002856      0.001251
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26300384 eV

  ML energy  without entropy=     -319.26300384  ML energy(sigma->0) =     -319.26300384

      MLFF:  cpu time      0.0206: real time      0.0222
     LOOP+:  cpu time      0.0206: real time      0.0222
 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:    -14.40229   -13.96010   -13.41139     1.16524    -1.05208    -0.37550
  in kB     -28.67969   -27.79914   -26.70648     2.32037    -2.09503    -0.74775
  external pressure =      -27.73 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.73 kB
  Total+kin.   -28.680     -27.799     -26.706       2.320      -2.095      -0.748
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662         0.003482     -0.002999     -0.002150
      0.32492     -4.15455      4.77308        -0.002604     -0.002535      0.001750
      1.21645     -2.36188      4.80456        -0.000377      0.000612     -0.000161
      0.25863     -1.98177      5.16329        -0.001067      0.000166     -0.003943
      1.42944     -2.43931      3.74009         0.001240     -0.000525      0.000657
      1.95580     -2.67757      5.53679        -0.002888      0.000180      0.001261
     -5.02586     -1.76461      9.71724         0.008075     -0.004923      0.010385
     -4.20411     -3.37859      7.78882        -0.000797      0.001892      0.002390
     -3.33760     -0.86525      7.87201        -0.003495     -0.003719     -0.000129
     -1.75644      0.13194      9.79171         0.012319      0.003635     -0.020589
     -1.74383      1.34494      2.42577         0.000044      0.000665      0.001702
     -1.71738      1.12234      7.34569         0.003074      0.005915     -0.003774
     -1.04263      1.89666      4.89506         0.001216      0.002346      0.003295
     -0.78715      3.52100      6.96736         0.020528      0.026641      0.000503
     -0.73928     -1.33841      7.78506         0.001120     -0.001311     -0.002082
     -0.52657     -1.04451     11.90052         0.008920     -0.008131     -0.000960
     -4.46651      1.93464      9.65242         0.001238      0.003800      0.002368
      0.72540     -3.49356      7.69117        -0.001115      0.004539      0.000920
      0.84578      5.58066      6.65886        -0.231492     -0.193186      0.003384
      0.77324      1.10142      3.07490        -0.000639     -0.000072      0.000934
      0.88040     -1.86729      9.83241         0.000036     -0.000735      0.000062
      0.87956      1.42671      6.69255        -0.002326      0.004775      0.000881
      1.47805     -4.92019      9.80412         0.000770      0.001345      0.006351
      1.92772     -1.14818      7.53202        -0.000514      0.001096     -0.000970
      1.94915     -0.51382      4.85102        -0.000915      0.000252      0.002305
     -2.09022      1.05670     12.22517         0.009314      0.027182      0.011830
     -5.85307     -1.32821      7.24034         0.002125     -0.002445      0.001795
     -1.75005      5.95488      7.16894         0.001777     -0.008090     -0.000070
      3.38497      1.20157      3.38140        -0.004671     -0.001464      0.002531
      3.69554      0.89682      6.61212        -0.001534      0.000192      0.000165
      4.54288      3.39131      6.99062        -0.000631      0.000760     -0.000576
     -4.60341     -1.84005      8.14809         0.000545      0.002092     -0.008498
     -1.87268     -0.24974      8.20129         0.001261      0.000126      0.011396
     -1.86761     -0.30549     11.36276         0.104076      0.109335     -0.014035
     -0.66374      5.03098      6.38562         0.060550      0.055666      0.011441
     -0.60652      1.96169      6.47255         0.001582     -0.018376     -0.004447
     -0.56727      1.96822      3.34194         0.001367      0.000040     -0.004017
      0.73085     -1.93574      8.22386        -0.000355     -0.001560     -0.000066
      0.75634     -1.94234     11.43889        -0.001163      0.005432      0.002231
      0.88212     -4.99706      8.30368         0.009978     -0.009213     -0.011008
      2.09081      0.23429      3.39605         0.001727      0.001234     -0.000509
      4.92836      1.87816      6.46508         0.000217     -0.000634     -0.002555
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26441446 eV

  ML energy  without entropy=     -319.26441446  ML energy(sigma->0) =     -319.26441446

      MLFF:  cpu time      0.0205: real time      0.0219
     LOOP+:  cpu time      0.0205: real time      0.0219
 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:    -14.44278   -14.18182   -13.43557     1.02025    -1.00548    -0.26916
  in kB     -28.76032   -28.24067   -26.75463     2.03165    -2.00224    -0.53599
  external pressure =      -27.92 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.92 kB
  Total+kin.   -28.760     -28.241     -26.755       2.032      -2.002      -0.536
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662         0.000196      0.000487     -0.000232
      0.32492     -4.15455      4.77308        -0.004044     -0.002091     -0.000366
      1.21645     -2.36188      4.80456        -0.000364      0.001459     -0.001003
      0.25863     -1.98177      5.16329        -0.000728      0.000452     -0.003667
      1.42944     -2.43931      3.74009         0.002109     -0.000553      0.000308
      1.95580     -2.67757      5.53679        -0.002875      0.000301      0.001518
     -5.02586     -1.76461      9.71724        -0.007562      0.005290     -0.012430
     -4.20411     -3.37859      7.78882        -0.000156      0.000449     -0.000264
     -3.33760     -0.86525      7.87201         0.000839     -0.000346      0.001157
     -1.75644      0.13194      9.79171        -0.008803     -0.003186      0.018721
     -1.74383      1.34494      2.42577        -0.000076     -0.000300     -0.000013
     -1.71738      1.12234      7.34569        -0.001774     -0.007392      0.004742
     -1.04263      1.89666      4.89506         0.000508     -0.002904     -0.004741
     -0.78715      3.52100      6.96736        -0.020094     -0.026154      0.001562
     -0.73928     -1.33841      7.78506        -0.000704      0.000651      0.001643
     -0.52657     -1.04451     11.90052        -0.005073      0.006718     -0.001218
     -4.46651      1.93464      9.65242         0.001498      0.002440      0.003827
      0.72540     -3.49356      7.69117         0.002515     -0.005730     -0.000688
      0.84578      5.56066      6.65886         0.226121      0.188931     -0.004427
      0.77324      1.10142      3.07490         0.001935     -0.000930     -0.000446
      0.88040     -1.86729      9.83241        -0.001768     -0.000051      0.000870
      0.87956      1.42671      6.69255         0.003118     -0.003755      0.000644
      1.47805     -4.92019      9.80412         0.002024     -0.001473     -0.004237
      1.92772     -1.14818      7.53202        -0.000774     -0.000874     -0.000713
      1.94915     -0.51382      4.85102         0.000210      0.001467      0.000135
     -2.09022      1.05670     12.22517        -0.008668     -0.027128     -0.012764
     -5.85307     -1.32821      7.24034        -0.001254     -0.001299     -0.001036
     -1.75005      5.95488      7.16894         0.001414      0.010552      0.001311
      3.38497      1.20157      3.38140         0.002867     -0.001731     -0.001166
      3.69554      0.89682      6.61212        -0.000285     -0.000366     -0.001123
      4.54288      3.39131      6.99062        -0.000192      0.002672     -0.001905
     -4.60341     -1.84005      8.14809        -0.003149     -0.000589      0.004654
     -1.87268     -0.24974      8.20129        -0.001863     -0.003638     -0.013165
     -1.86761     -0.30549     11.36276        -0.097353     -0.111159      0.013978
     -0.66374      5.03098      6.38562        -0.066083     -0.052150     -0.012344
     -0.60652      1.96169      6.47255        -0.001490      0.019450      0.003403
     -0.56727      1.96822      3.34194        -0.000894      0.003399      0.001826
      0.73085     -1.93574      8.22386         0.001256      0.002616      0.000345
      0.75634     -1.94234     11.43889         0.005823     -0.001484      0.001811
      0.88212     -4.99706      8.30368        -0.011761      0.011602      0.011788
      2.09081      0.23429      3.39605        -0.003572     -0.004269     -0.000595
      4.92836      1.87816      6.46508        -0.001073      0.000617      0.004300
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26443690 eV

  ML energy  without entropy=     -319.26443690  ML energy(sigma->0) =     -319.26443690

      MLFF:  cpu time      0.0213: real time      0.0216
     LOOP+:  cpu time      0.0213: real time      0.0216
 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:    -14.51081   -14.08394   -13.46238     1.04381    -1.01268    -0.33425
  in kB     -28.89579   -28.04576   -26.80802     2.07856    -2.01657    -0.66561
  external pressure =      -27.92 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.92 kB
  Total+kin.   -28.896     -28.046     -26.808       2.079      -2.017      -0.666
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662         0.002397     -0.001441     -0.002248
      0.32492     -4.15455      4.77308        -0.003587     -0.002312      0.001156
      1.21645     -2.36188      4.80456        -0.000238      0.001738     -0.000170
      0.25863     -1.98177      5.16329        -0.000746      0.000414     -0.003778
      1.42944     -2.43931      3.74009         0.002166     -0.000295      0.000107
      1.95580     -2.67757      5.53679        -0.002696      0.000464      0.000990
     -5.02586     -1.76461      9.71724         0.017274      0.006435      0.012224
     -4.20411     -3.37859      7.78882        -0.000758      0.004234      0.002641
     -3.33760     -0.86525      7.87201        -0.001393     -0.002337      0.003071
     -1.75644      0.13194      9.79171        -0.011994     -0.011801      0.010854
     -1.74383      1.34494      2.42577         0.000378      0.000885      0.001516
     -1.71738      1.12234      7.34569        -0.000394     -0.002897      0.003568
     -1.04263      1.89666      4.89506         0.000553      0.000029     -0.001239
     -0.78715      3.52100      6.96736        -0.002834     -0.005261     -0.004441
     -0.73928     -1.33841      7.78506        -0.002172      0.001280      0.001262
     -0.52657     -1.04451     11.90052         0.009561     -0.000839     -0.006192
     -4.46651      1.93464      9.65242         0.001218      0.002416      0.002846
      0.72540     -3.49356      7.69117         0.000053      0.001435      0.000203
      0.84578      5.57066      6.66886        -0.016742      0.003425     -0.065167
      0.77324      1.10142      3.07490        -0.000580      0.000716      0.000512
      0.88040     -1.86729      9.83241        -0.001027     -0.000071     -0.000020
      0.87956      1.42671      6.69255        -0.000271      0.000382      0.000996
      1.47805     -4.92019      9.80412         0.001384      0.000740      0.002410
      1.92772     -1.14818      7.53202        -0.001384      0.000165     -0.000284
      1.94915     -0.51382      4.85102        -0.001453      0.000409      0.002555
     -2.09022      1.05670     12.22517         0.004483      0.011696     -0.003452
     -5.85307     -1.32821      7.24034         0.003108     -0.001952      0.003755
     -1.75005      5.95488      7.16894        -0.008948      0.002920     -0.003675
      3.38497      1.20157      3.38140        -0.002073      0.000038      0.001008
      3.69554      0.89682      6.61212        -0.001026      0.000126      0.000090
      4.54288      3.39131      6.99062         0.000245      0.001968     -0.000959
     -4.60341     -1.84005      8.14809        -0.000413     -0.000858     -0.014173
     -1.87268     -0.24974      8.20129         0.000779     -0.002751     -0.011633
     -1.86761     -0.30549     11.36276        -0.021421     -0.018559      0.034000
     -0.66374      5.03098      6.38562         0.032028      0.015099      0.037673
     -0.60652      1.96169      6.47255         0.001194      0.002847     -0.001006
     -0.56727      1.96822      3.34194         0.000780     -0.001511     -0.001205
      0.73085     -1.93574      8.22386         0.002931     -0.001710      0.000024
      0.75634     -1.94234     11.43889        -0.001099      0.002441      0.001737
      0.88212     -4.99706      8.30368         0.000532     -0.003622     -0.001877
      2.09081      0.23429      3.39605         0.002759     -0.003537     -0.002811
      4.92836      1.87816      6.46508        -0.000574     -0.000546     -0.000867
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26505113 eV

  ML energy  without entropy=     -319.26505113  ML energy(sigma->0) =     -319.26505113

      MLFF:  cpu time      0.0201: real time      0.0229
     LOOP+:  cpu time      0.0201: real time      0.0229
 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:    -14.34398   -14.05793   -13.38616     1.13818    -1.04442    -0.30978
  in kB     -28.56357   -27.99396   -26.65624     2.26649    -2.07977    -0.61687
  external pressure =      -27.74 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.74 kB
  Total+kin.   -28.564     -27.994     -26.656       2.266      -2.080      -0.617
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662         0.001300     -0.001087     -0.000138
      0.32492     -4.15455      4.77308        -0.003066     -0.002330      0.000224
      1.21645     -2.36188      4.80456        -0.000500      0.000337     -0.000990
      0.25863     -1.98177      5.16329        -0.001049      0.000204     -0.003831
      1.42944     -2.43931      3.74009         0.001189     -0.000788      0.000853
      1.95580     -2.67757      5.53679        -0.003076      0.000024      0.001796
     -5.02586     -1.76461      9.71724        -0.017060     -0.006233     -0.014416
     -4.20411     -3.37859      7.78882        -0.000192     -0.001916     -0.000534
     -3.33760     -0.86525      7.87201        -0.001259     -0.001720     -0.002052
     -1.75644      0.13194      9.79171         0.015596      0.012477     -0.012661
     -1.74383      1.34494      2.42577        -0.000407     -0.000523      0.000178
     -1.71738      1.12234      7.34569         0.001710      0.001447     -0.002621
     -1.04263      1.89666      4.89506         0.001173     -0.000593     -0.000190
     -0.78715      3.52100      6.96736         0.003615      0.006116      0.006409
     -0.73928     -1.33841      7.78506         0.002593     -0.001931     -0.001700
     -0.52657     -1.04451     11.90052        -0.005650     -0.000510      0.003990
     -4.46651      1.93464      9.65242         0.001509      0.003824      0.003356
      0.72540     -3.49356      7.69117         0.001349     -0.002628      0.000037
      0.84578      5.57066      6.64886         0.015594     -0.004379      0.062561
      0.77324      1.10142      3.07490         0.001869     -0.001709     -0.000014
      0.88040     -1.86729      9.83241        -0.000719     -0.000715      0.000955
      0.87956      1.42671      6.69255         0.001046      0.000647      0.000526
      1.47805     -4.92019      9.80412         0.001414     -0.000865     -0.000317
      1.92772     -1.14818      7.53202         0.000095      0.000059     -0.001395
      1.94915     -0.51382      4.85102         0.000737      0.001329     -0.000113
     -2.09022      1.05670     12.22517        -0.004072     -0.012050      0.002248
     -5.85307     -1.32821      7.24034        -0.002242     -0.001801     -0.003012
     -1.75005      5.95488      7.16894         0.012028     -0.000456      0.004878
      3.38497      1.20157      3.38140         0.000266     -0.003189      0.000355
      3.69554      0.89682      6.61212        -0.000796     -0.000300     -0.001040
      4.54288      3.39131      6.99062        -0.001066      0.001462     -0.001521
     -4.60341     -1.84005      8.14809        -0.002203      0.002368      0.010342
     -1.87268     -0.24974      8.20129        -0.001411     -0.000783      0.009859
     -1.86761     -0.30549     11.36276         0.022326      0.013661     -0.032782
     -0.66374      5.03098      6.38562        -0.035751     -0.011830     -0.037736
     -0.60652      1.96169      6.47255        -0.001098     -0.001871     -0.000056
     -0.56727      1.96822      3.34194        -0.000315      0.004962     -0.001008
      0.73085     -1.93574      8.22386        -0.002022      0.002772      0.000243
      0.75634     -1.94234     11.43889         0.005773      0.001526      0.002317
      0.88212     -4.99706      8.30368        -0.002395      0.006010      0.002696
      2.09081      0.23429      3.39605        -0.004563      0.000464      0.001696
      4.92836      1.87816      6.46508        -0.000274      0.000517      0.002606
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26507230 eV

  ML energy  without entropy=     -319.26507230  ML energy(sigma->0) =     -319.26507230

      MLFF:  cpu time      0.0281: real time      0.0284
     LOOP+:  cpu time      0.0281: real time      0.0284
 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:    -14.42620   -14.06011   -13.42077     1.06848    -1.11780    -0.18018
  in kB     -28.72730   -27.99829   -26.72516     2.12769    -2.22592    -0.35880
  external pressure =      -27.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.82 kB
  Total+kin.   -28.727     -27.998     -26.725       2.128      -2.226      -0.359
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662         0.001819     -0.003868     -0.008719
      0.32492     -4.15455      4.77308        -0.003383     -0.002276      0.000811
      1.21645     -2.36188      4.80456         0.003072      0.008593     -0.000912
      0.25863     -1.98177      5.16329        -0.001231     -0.001082     -0.003646
      1.42944     -2.43931      3.74009         0.001422     -0.001258     -0.000066
      1.95580     -2.67757      5.53679        -0.003364     -0.001144      0.001324
     -5.02586     -1.76461      9.71724         0.001414     -0.003035     -0.007076
     -4.20411     -3.37859      7.78882         0.002977     -0.024171      0.000843
     -3.33760     -0.86525      7.87201        -0.002482     -0.004352      0.000073
     -1.75644      0.13194      9.79171         0.002158      0.000314     -0.001876
     -1.74383      1.34494      2.42577         0.041616     -0.008963      0.017503
     -1.71738      1.12234      7.34569         0.001439      0.000709     -0.003190
     -1.04263      1.89666      4.89506         0.012164     -0.010594     -0.028425
     -0.78715      3.52100      6.96736         0.001205     -0.006771     -0.002300
     -0.73928     -1.33841      7.78506        -0.000090      0.000547     -0.000282
     -0.52657     -1.04451     11.90052         0.003125     -0.001295     -0.001044
     -4.46651      1.93464      9.65242         0.001893      0.003709      0.002410
      0.72540     -3.49356      7.69117         0.002403      0.003640     -0.000371
      0.84578      5.57066      6.65886         0.003032     -0.001902     -0.002162
      0.78324      1.10142      3.07490        -0.469365      0.274454     -0.012426
      0.88040     -1.86729      9.83241        -0.000535     -0.000295      0.001246
      0.87956      1.42671      6.69255        -0.003112      0.001881     -0.000231
      1.47805     -4.92019      9.80412         0.005986      0.000674      0.010532
      1.92772     -1.14818      7.53202        -0.000487      0.000318      0.000736
      1.94915     -0.51382      4.85102         0.001971     -0.014101      0.019710
     -2.09022      1.05670     12.22517         0.005056     -0.000768     -0.002451
     -5.85307     -1.32821      7.24034         0.001995     -0.004073      0.000777
     -1.75005      5.95488      7.16894         0.016094     -0.023784     -0.010589
      3.38497      1.20157      3.38140         0.045073      0.003372      0.006100
      3.69554      0.89682      6.61212         0.006481      0.002405      0.002811
      4.54288      3.39131      6.99062         0.003315     -0.002919      0.000029
     -4.60341     -1.84005      8.14809        -0.003129      0.012300      0.001740
     -1.87268     -0.24974      8.20129         0.000094     -0.002620      0.000734
     -1.86761     -0.30549     11.36276        -0.002006     -0.000917      0.002139
     -0.66374      5.03098      6.38562        -0.010902      0.012713      0.009918
     -0.60652      1.96169      6.47255         0.006126      0.001265      0.015667
     -0.56727      1.96822      3.34194         0.174263     -0.092748     -0.032158
      0.73085     -1.93574      8.22386         0.000189     -0.001864     -0.000917
      0.75634     -1.94234     11.43889         0.000614      0.004510      0.000723
      0.88212     -4.99706      8.30368        -0.018938     -0.009595     -0.001328
      2.09081      0.23429      3.39605         0.188888     -0.111595      0.038425
      4.92836      1.87816      6.46508        -0.016857      0.004585     -0.014082
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26303720 eV

  ML energy  without entropy=     -319.26303720  ML energy(sigma->0) =     -319.26303720

      MLFF:  cpu time      0.0212: real time      0.0215
     LOOP+:  cpu time      0.0212: real time      0.0215
 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:    -14.41104   -14.06896   -13.42590     1.09976    -0.93959    -0.46275
  in kB     -28.69712   -28.01592   -26.73539     2.18998    -1.87104    -0.92149
  external pressure =      -27.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.82 kB
  Total+kin.   -28.697     -28.016     -26.735       2.190      -1.871      -0.921
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662         0.001878      0.001374      0.006280
      0.32492     -4.15455      4.77308        -0.003262     -0.002342      0.000569
      1.21645     -2.36188      4.80456        -0.003827     -0.006556     -0.000230
      0.25863     -1.98177      5.16329        -0.000537      0.001728     -0.003970
      1.42944     -2.43931      3.74009         0.001922      0.000123      0.001021
      1.95580     -2.67757      5.53679        -0.002393      0.001689      0.001434
     -5.02586     -1.76461      9.71724        -0.000921      0.003327      0.004987
     -4.20411     -3.37859      7.78882        -0.003832      0.026380      0.001296
     -3.33760     -0.86525      7.87201        -0.000173      0.000280      0.000931
     -1.75644      0.13194      9.79171         0.001260      0.000160      0.000122
     -1.74383      1.34494      2.42577        -0.042314      0.009461     -0.016048
     -1.71738      1.12234      7.34569        -0.000141     -0.002189      0.004132
     -1.04263      1.89666      4.89506        -0.010399      0.010105      0.027068
     -0.78715      3.52100      6.96736        -0.000441      0.007613      0.004284
     -0.73928     -1.33841      7.78506         0.000506     -0.001200     -0.000159
     -0.52657     -1.04451     11.90052         0.000826     -0.000079     -0.001147
     -4.46651      1.93464      9.65242         0.000828      0.002521      0.003791
      0.72540     -3.49356      7.69117        -0.001000     -0.004798      0.000602
      0.84578      5.57066      6.65886        -0.004330      0.000672      0.000287
      0.76324      1.10142      3.07490         0.470891     -0.275467      0.008265
      0.88040     -1.86729      9.83241        -0.001199     -0.000492     -0.000327
      0.87956      1.42671      6.69255         0.003928     -0.000884      0.001755
      1.47805     -4.92019      9.80412        -0.003199     -0.000807     -0.008422
      1.92772     -1.14818      7.53202        -0.000798     -0.000084     -0.002429
      1.94915     -0.51382      4.85102        -0.002791      0.015863     -0.017383
     -2.09022      1.05670     12.22517        -0.004672      0.000405      0.001340
     -5.85307     -1.32821      7.24034        -0.001085      0.000316     -0.000032
     -1.75005      5.95488      7.16894        -0.013024      0.026138      0.011859
      3.38497      1.20157      3.38140        -0.046089     -0.006515     -0.004614
      3.69554      0.89682      6.61212        -0.008293     -0.002588     -0.003761
      4.54288      3.39131      6.99062        -0.004151      0.006331     -0.002523
     -4.60341     -1.84005      8.14809         0.000490     -0.010782     -0.005473
     -1.87268     -0.24974      8.20129        -0.000708     -0.000899     -0.002429
     -1.86761     -0.30549     11.36276         0.003622     -0.003330     -0.001414
     -0.66374      5.03098      6.38562         0.006474     -0.009638     -0.010589
     -0.60652      1.96169      6.47255        -0.006062     -0.000163     -0.016707
     -0.56727      1.96822      3.34194        -0.182676      0.103592      0.032090
      0.73085     -1.93574      8.22386         0.000701      0.002886      0.001196
      0.75634     -1.94234     11.43889         0.003976     -0.000506      0.003352
      0.88212     -4.99706      8.30368         0.017063      0.011912      0.002107
      2.09081      0.23429      3.39605        -0.182142      0.101039     -0.036942
      4.92836      1.87816      6.46508         0.016096     -0.004595      0.015830
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26302359 eV

  ML energy  without entropy=     -319.26302359  ML energy(sigma->0) =     -319.26302359

      MLFF:  cpu time      0.0209: real time      0.0222
     LOOP+:  cpu time      0.0209: real time      0.0222
 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:    -14.41491   -14.06353   -13.44472     1.10544    -0.97357    -0.41380
  in kB     -28.70482   -28.00511   -26.77285     2.20130    -1.93870    -0.82402
  external pressure =      -27.83 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.83 kB
  Total+kin.   -28.705     -28.005     -26.773       2.201      -1.939      -0.824
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662         0.002049      0.002898      0.005480
      0.32492     -4.15455      4.77308        -0.002928     -0.001362      0.000514
      1.21645     -2.36188      4.80456        -0.004715     -0.006217     -0.001077
      0.25863     -1.98177      5.16329        -0.000675      0.001210     -0.003283
      1.42944     -2.43931      3.74009         0.002159     -0.000498      0.001394
      1.95580     -2.67757      5.53679        -0.002122      0.001397      0.002080
     -5.02586     -1.76461      9.71724        -0.001659      0.003757      0.007365
     -4.20411     -3.37859      7.78882        -0.018968      0.038745      0.001178
     -3.33760     -0.86525      7.87201         0.000771      0.001762      0.000956
     -1.75644      0.13194      9.79171         0.001745      0.000534     -0.000267
     -1.74383      1.34494      2.42577        -0.011566     -0.004325     -0.003025
     -1.71738      1.12234      7.34569         0.000432     -0.000838      0.002255
     -1.04263      1.89666      4.89506        -0.008189     -0.001632      0.013226
     -0.78715      3.52100      6.96736        -0.001148      0.006740      0.003073
     -0.73928     -1.33841      7.78506         0.001030      0.000132     -0.000206
     -0.52657     -1.04451     11.90052         0.001321     -0.000342     -0.001044
     -4.46651      1.93464      9.65242         0.001687      0.003080      0.003348
      0.72540     -3.49356      7.69117         0.000902     -0.001140      0.000242
      0.84578      5.57066      6.65886        -0.005358     -0.000183      0.000276
      0.77324      1.11142      3.07490         0.275495     -0.230056      0.008642
      0.88040     -1.86729      9.83241        -0.001010     -0.000073      0.000011
      0.87956      1.42671      6.69255         0.002214     -0.001138      0.001378
      1.47805     -4.92019      9.80412         0.000351     -0.000276     -0.000583
      1.92772     -1.14818      7.53202        -0.000183      0.000725     -0.002969
      1.94915     -0.51382      4.85102        -0.012418      0.009746     -0.019903
     -2.09022      1.05670     12.22517        -0.000323     -0.000386     -0.000623
     -5.85307     -1.32821      7.24034        -0.003127      0.001627     -0.000850
     -1.75005      5.95488      7.16894        -0.021468      0.022907      0.013243
      3.38497      1.20157      3.38140        -0.004387     -0.008883      0.000377
      3.69554      0.89682      6.61212        -0.003635     -0.001416     -0.001889
      4.54288      3.39131      6.99062        -0.001650      0.002124     -0.001609
     -4.60341     -1.84005      8.14809         0.001785     -0.016961     -0.007692
     -1.87268     -0.24974      8.20129        -0.002110     -0.003205     -0.001903
     -1.86761     -0.30549     11.36276         0.002378     -0.001613     -0.000091
     -0.66374      5.03098      6.38562         0.007817     -0.008227     -0.011697
     -0.60652      1.96169      6.47255        -0.002154     -0.000571     -0.009712
     -0.56727      1.96822      3.34194        -0.099078      0.093457      0.019589
      0.73085     -1.93574      8.22386        -0.000397     -0.000223      0.000800
      0.75634     -1.94234     11.43889         0.004681      0.001100      0.003336
      0.88212     -4.99706      8.30368         0.001510      0.002729      0.000956
      2.09081      0.23429      3.39605        -0.104164      0.095197     -0.025670
      4.92836      1.87816      6.46508         0.005099     -0.000300      0.004373
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26422835 eV

  ML energy  without entropy=     -319.26422835  ML energy(sigma->0) =     -319.26422835

      MLFF:  cpu time      0.0194: real time      0.0263
     LOOP+:  cpu time      0.0194: real time      0.0263
 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:    -14.42765   -14.07956   -13.40239     1.07427    -1.08376    -0.22985
  in kB     -28.73019   -28.03703   -26.68857     2.13922    -2.15813    -0.45772
  external pressure =      -27.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.82 kB
  Total+kin.   -28.730     -28.037     -26.689       2.139      -2.158      -0.458
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662         0.001632     -0.005423     -0.007901
      0.32492     -4.15455      4.77308        -0.003717     -0.003258      0.000868
      1.21645     -2.36188      4.80456         0.003966      0.008271     -0.000080
      0.25863     -1.98177      5.16329        -0.001089     -0.000571     -0.004329
      1.42944     -2.43931      3.74009         0.001187     -0.000597     -0.000440
      1.95580     -2.67757      5.53679        -0.003645     -0.000850      0.000675
     -5.02586     -1.76461      9.71724         0.002146     -0.003474     -0.009447
     -4.20411     -3.37859      7.78882         0.017707     -0.035846      0.000863
     -3.33760     -0.86525      7.87201        -0.003420     -0.005814      0.000048
     -1.75644      0.13194      9.79171         0.001674     -0.000052     -0.001480
     -1.74383      1.34494      2.42577         0.011687      0.004598      0.004789
     -1.71738      1.12234      7.34569         0.000871     -0.000628     -0.001317
     -1.04263      1.89666      4.89506         0.009926      0.000954     -0.014756
     -0.78715      3.52100      6.96736         0.001908     -0.005920     -0.001115
     -0.73928     -1.33841      7.78506        -0.000602     -0.000776     -0.000231
     -0.52657     -1.04451     11.90052         0.002621     -0.001026     -0.001147
     -4.46651      1.93464      9.65242         0.001031      0.003147      0.002857
      0.72540     -3.49356      7.69117         0.000488     -0.000061     -0.000004
      0.84578      5.57066      6.65886         0.004091     -0.001041     -0.002148
      0.77324      1.09142      3.07490        -0.274303      0.228909     -0.009811
      0.88040     -1.86729      9.83241        -0.000726     -0.000726      0.000906
      0.87956      1.42671      6.69255        -0.001422      0.002149      0.000137
      1.47805     -4.92019      9.80412         0.002423      0.000135      0.002703
      1.92772     -1.14818      7.53202        -0.001102     -0.000497      0.001295
      1.94915     -0.51382      4.85102         0.011833     -0.007996      0.022494
     -2.09022      1.05670     12.22517         0.000680      0.000037     -0.000476
     -5.85307     -1.32821      7.24034         0.004024     -0.005375      0.001591
     -1.75005      5.95488      7.16894         0.024881     -0.020692     -0.012137
      3.38497      1.20157      3.38140         0.002426      0.005689      0.000988
      3.69554      0.89682      6.61212         0.001836      0.001241      0.000939
      4.54288      3.39131      6.99062         0.000824      0.001257     -0.000883
     -4.60341     -1.84005      8.14809        -0.004411      0.018382      0.003933
     -1.87268     -0.24974      8.20129         0.001473     -0.000338      0.000210
     -1.86761     -0.30549     11.36276        -0.000744     -0.002671      0.000789
     -0.66374      5.03098      6.38562        -0.012241      0.011313      0.010986
     -0.60652      1.96169      6.47255         0.002247      0.001661      0.008734
     -0.56727      1.96822      3.34194         0.095384     -0.088925     -0.021000
      0.73085     -1.93574      8.22386         0.001287      0.001285     -0.000525
      0.75634     -1.94234     11.43889        -0.000065      0.002941      0.000752
      0.88212     -4.99706      8.30368        -0.003239     -0.000320     -0.000218
      2.09081      0.23429      3.39605         0.106437     -0.099416      0.025543
      4.92836      1.87816      6.46508        -0.005962      0.000322     -0.002655
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26423870 eV

  ML energy  without entropy=     -319.26423870  ML energy(sigma->0) =     -319.26423870

      MLFF:  cpu time      0.0207: real time      0.0219
     LOOP+:  cpu time      0.0207: real time      0.0219
 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:    -14.32381   -14.03732   -13.38512     1.01421    -1.04797    -0.33104
  in kB     -28.52341   -27.95292   -26.65417     2.01963    -2.08685    -0.65920
  external pressure =      -27.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.71 kB
  Total+kin.   -28.523     -27.953     -26.654       2.020      -2.087      -0.659
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662        -0.000820     -0.002833     -0.006486
      0.32492     -4.15455      4.77308        -0.003337     -0.003271      0.000688
      1.21645     -2.36188      4.80456         0.003897      0.008354      0.000667
      0.25863     -1.98177      5.16329        -0.001911     -0.000753     -0.003980
      1.42944     -2.43931      3.74009         0.001028     -0.001815      0.000225
      1.95580     -2.67757      5.53679        -0.003280     -0.001202      0.001054
     -5.02586     -1.76461      9.71724         0.000045      0.000765     -0.000613
     -4.20411     -3.37859      7.78882         0.001358     -0.003919     -0.004226
     -3.33760     -0.86525      7.87201        -0.001876     -0.002644      0.000900
     -1.75644      0.13194      9.79171         0.001543      0.000079     -0.000338
     -1.74383      1.34494      2.42577         0.013689     -0.002671     -0.001271
     -1.71738      1.12234      7.34569        -0.000448     -0.002075      0.003525
     -1.04263      1.89666      4.89506        -0.013038      0.008158      0.010839
     -0.78715      3.52100      6.96736        -0.000160      0.005169      0.002945
     -0.73928     -1.33841      7.78506        -0.000149     -0.001283      0.000085
     -0.52657     -1.04451     11.90052         0.001991     -0.000611     -0.000867
     -4.46651      1.93464      9.65242         0.000545      0.002656      0.003436
      0.72540     -3.49356      7.69117         0.000503     -0.000577      0.000078
      0.84578      5.57066      6.65886        -0.002230      0.000075     -0.000675
      0.77324      1.10142      3.08490        -0.009738      0.008797     -0.067663
      0.88040     -1.86729      9.83241        -0.000781     -0.000469      0.000725
      0.87956      1.42671      6.69255         0.001110      0.000743      0.003411
      1.47805     -4.92019      9.80412         0.002348     -0.000034      0.002121
      1.92772     -1.14818      7.53202        -0.000744     -0.000759      0.000971
      1.94915     -0.51382      4.85102         0.010807     -0.014275      0.009980
     -2.09022      1.05670     12.22517         0.000670     -0.000280     -0.000666
     -5.85307     -1.32821      7.24034         0.000657     -0.002007      0.000774
     -1.75005      5.95488      7.16894        -0.008229      0.013361     -0.000030
      3.38497      1.20157      3.38140         0.000817     -0.000983     -0.005482
      3.69554      0.89682      6.61212         0.002296      0.001163      0.000526
      4.54288      3.39131      6.99062         0.000657      0.000761     -0.001046
     -4.60341     -1.84005      8.14809        -0.001213      0.001140     -0.002560
     -1.87268     -0.24974      8.20129         0.000610      0.000269     -0.002566
     -1.86761     -0.30549     11.36276         0.001293     -0.001962      0.000275
     -0.66374      5.03098      6.38562         0.001618     -0.004730     -0.003119
     -0.60652      1.96169      6.47255        -0.001865     -0.000904     -0.012100
     -0.56727      1.96822      3.34194        -0.033120      0.023839      0.034605
      0.73085     -1.93574      8.22386         0.001013      0.001416     -0.000787
      0.75634     -1.94234     11.43889         0.002046      0.002547      0.001836
      0.88212     -4.99706      8.30368        -0.002254      0.000267     -0.000522
      2.09081      0.23429      3.39605         0.040253     -0.029913      0.037034
      4.92836      1.87816      6.46508        -0.005596      0.000415     -0.001701
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26504307 eV

  ML energy  without entropy=     -319.26504307  ML energy(sigma->0) =     -319.26504307

      MLFF:  cpu time      0.0196: real time      0.0241
     LOOP+:  cpu time      0.0196: real time      0.0241
 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:    -14.53077   -14.10454   -13.46371     1.16944    -1.00911    -0.31323
  in kB     -28.93554   -28.08677   -26.81067     2.32873    -2.00948    -0.62375
  external pressure =      -27.94 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.94 kB
  Total+kin.   -28.936     -28.087     -26.811       2.329      -2.009      -0.624
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662         0.004478      0.000346      0.004110
      0.32492     -4.15455      4.77308        -0.003319     -0.001357      0.000691
      1.21645     -2.36188      4.80456        -0.004638     -0.006282     -0.001835
      0.25863     -1.98177      5.16329         0.000123      0.001374     -0.003625
      1.42944     -2.43931      3.74009         0.002329      0.000729      0.000732
      1.95580     -2.67757      5.53679        -0.002481      0.001732      0.001716
     -5.02586     -1.76461      9.71724         0.000455     -0.000501     -0.001484
     -4.20411     -3.37859      7.78882        -0.002285      0.006157      0.006345
     -3.33760     -0.86525      7.87201        -0.000782     -0.001423      0.000107
     -1.75644      0.13194      9.79171         0.001869      0.000394     -0.001406
     -1.74383      1.34494      2.42577        -0.013716      0.003016      0.003041
     -1.71738      1.12234      7.34569         0.001748      0.000598     -0.002579
     -1.04263      1.89666      4.89506         0.014539     -0.008639     -0.012220
     -0.78715      3.52100      6.96736         0.000929     -0.004342     -0.000977
     -0.73928     -1.33841      7.78506         0.000569      0.000636     -0.000527
     -0.52657     -1.04451     11.90052         0.001955     -0.000759     -0.001325
     -4.46651      1.93464      9.65242         0.002189      0.003584      0.002757
      0.72540     -3.49356      7.69117         0.000895     -0.000612      0.000162
      0.84578      5.57066      6.65886         0.000944     -0.001306     -0.001200
      0.77324      1.10142      3.06490         0.010945     -0.009655      0.069245
      0.88040     -1.86729      9.83241        -0.000956     -0.000329      0.000196
      0.87956      1.42671      6.69255        -0.000329      0.000269     -0.001856
      1.47805     -4.92019      9.80412         0.000427     -0.000104      0.000009
      1.92772     -1.14818      7.53202        -0.000546      0.000981     -0.002643
      1.94915     -0.51382      4.85102        -0.011419      0.015777     -0.007501
     -2.09022      1.05670     12.22517        -0.000299     -0.000071     -0.000435
     -5.85307     -1.32821      7.24034         0.000254     -0.001754     -0.000025
     -1.75005      5.95488      7.16894         0.011296     -0.010888      0.001383
      3.38497      1.20157      3.38140        -0.002668     -0.002207      0.006842
      3.69554      0.89682      6.61212        -0.004093     -0.001336     -0.001459
      4.54288      3.39131      6.99062        -0.001465      0.002618     -0.001438
     -4.60341     -1.84005      8.14809        -0.001430      0.000444     -0.001183
     -1.87268     -0.24974      8.20129        -0.001214     -0.003777      0.000871
     -1.86761     -0.30549     11.36276         0.000359     -0.002312      0.000423
     -0.66374      5.03098      6.38562        -0.006002      0.007758      0.002396
     -0.60652      1.96169      6.47255         0.001966      0.001978      0.011143
     -0.56727      1.96822      3.34194         0.034273     -0.020776     -0.037460
      0.73085     -1.93574      8.22386        -0.000112     -0.000349      0.001065
      0.75634     -1.94234     11.43889         0.002534      0.001494      0.002233
      0.88212     -4.99706      8.30368         0.000530      0.002138      0.001255
      2.09081      0.23429      3.39605        -0.042587      0.027155     -0.038954
      4.92836      1.87816      6.46508         0.004735     -0.000400      0.003410
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26503445 eV

  ML energy  without entropy=     -319.26503445  ML energy(sigma->0) =     -319.26503445

      MLFF:  cpu time      0.0211: real time      0.0220
     LOOP+:  cpu time      0.0211: real time      0.0220
 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:    -14.44090   -14.07399   -13.49882     1.10353    -1.02951    -0.32848
  in kB     -28.75659   -28.02593   -26.88059     2.19749    -2.05010    -0.65412
  external pressure =      -27.89 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.89 kB
  Total+kin.   -28.757     -28.026     -26.881       2.197      -2.050      -0.654
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662         0.001884     -0.005565      0.001531
      0.32492     -4.15455      4.77308        -0.003402     -0.002497      0.000614
      1.21645     -2.36188      4.80456        -0.000139      0.001394     -0.000530
      0.25863     -1.98177      5.16329        -0.000880      0.000427     -0.003649
      1.42944     -2.43931      3.74009         0.001669     -0.000524      0.000623
      1.95580     -2.67757      5.53679        -0.002837      0.000105      0.001486
     -5.02586     -1.76461      9.71724         0.001877      0.000009      0.001818
     -4.20411     -3.37859      7.78882         0.000809     -0.000260      0.001960
     -3.33760     -0.86525      7.87201         0.003960     -0.001123      0.001168
     -1.75644      0.13194      9.79171         0.003949     -0.002024     -0.000446
     -1.74383      1.34494      2.42577        -0.000210      0.000578      0.001016
     -1.71738      1.12234      7.34569         0.001140     -0.003373      0.001548
     -1.04263      1.89666      4.89506         0.000915     -0.000639     -0.000207
     -0.78715      3.52100      6.96736         0.000785      0.000209      0.001099
     -0.73928     -1.33841      7.78506         0.006986     -0.007256      0.015657
     -0.52657     -1.04451     11.90052         0.007234     -0.007770     -0.016302
     -4.46651      1.93464      9.65242         0.001708      0.002977      0.003163
      0.72540     -3.49356      7.69117        -0.005341     -0.000616      0.000430
      0.84578      5.57066      6.65886         0.002775      0.000290     -0.001089
      0.77324      1.10142      3.07490         0.000972     -0.000631      0.000339
      0.89040     -1.86729      9.83241        -0.052406      0.000201     -0.000146
      0.87956      1.42671      6.69255        -0.000512      0.001483      0.000625
      1.47805     -4.92019      9.80412         0.000263     -0.001908      0.000904
      1.92772     -1.14818      7.53202        -0.002220      0.006180     -0.016525
      1.94915     -0.51382      4.85102        -0.000433      0.001511     -0.000997
     -2.09022      1.05670     12.22517         0.001622     -0.002650     -0.001942
     -5.85307     -1.32821      7.24034         0.004217     -0.001107      0.016889
     -1.75005      5.95488      7.16894         0.002051      0.001433      0.000744
      3.38497      1.20157      3.38140        -0.000645     -0.001434      0.000407
      3.69554      0.89682      6.61212        -0.000130      0.001121     -0.000780
      4.54288      3.39131      6.99062        -0.007394      0.004404     -0.003174
     -4.60341     -1.84005      8.14809        -0.010119      0.002078     -0.006654
     -1.87268     -0.24974      8.20129        -0.009170      0.004589     -0.000707
     -1.86761     -0.30549     11.36276        -0.007533      0.002834     -0.000151
     -0.66374      5.03098      6.38562        -0.004610      0.000646     -0.001422
     -0.60652      1.96169      6.47255         0.001085      0.001794     -0.001749
     -0.56727      1.96822      3.34194        -0.000027      0.002910     -0.001738
      0.73085     -1.93574      8.22386         0.030815      0.001068      0.022660
      0.75634     -1.94234     11.43889         0.032807      0.001984     -0.018226
      0.88212     -4.99706      8.30368        -0.000605      0.002209      0.002956
      2.09081      0.23429      3.39605        -0.001100     -0.001787     -0.000227
      4.92836      1.87816      6.46508         0.000192     -0.001270     -0.000973
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26511523 eV

  ML energy  without entropy=     -319.26511523  ML energy(sigma->0) =     -319.26511523

      MLFF:  cpu time      0.0204: real time      0.0217
     LOOP+:  cpu time      0.0204: real time      0.0217
 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:    -14.41352   -14.06716   -13.35165     1.07910    -1.02781    -0.31520
  in kB     -28.70205   -28.01234   -26.58752     2.14883    -2.04670    -0.62766
  external pressure =      -27.77 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.77 kB
  Total+kin.   -28.702     -28.012     -26.588       2.149      -2.047      -0.628
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662         0.001799      0.003094     -0.003959
      0.32492     -4.15455      4.77308        -0.003253     -0.002128      0.000763
      1.21645     -2.36188      4.80456        -0.000596      0.000691     -0.000641
      0.25863     -1.98177      5.16329        -0.000915      0.000195     -0.003949
      1.42944     -2.43931      3.74009         0.001690     -0.000552      0.000328
      1.95580     -2.67757      5.53679        -0.002930      0.000385      0.001302
     -5.02586     -1.76461      9.71724        -0.001376      0.000267     -0.003942
     -4.20411     -3.37859      7.78882        -0.001772      0.002595      0.000146
     -3.33760     -0.86525      7.87201        -0.006607     -0.002937     -0.000163
     -1.75644      0.13194      9.79171        -0.000537      0.002498     -0.001300
     -1.74383      1.34494      2.42577         0.000161     -0.000205      0.000674
     -1.71738      1.12234      7.34569         0.000159      0.001881     -0.000595
     -1.04263      1.89666      4.89506         0.000809      0.000058     -0.001240
     -0.78715      3.52100      6.96736        -0.000006      0.000594      0.000874
     -0.73928     -1.33841      7.78506        -0.006607      0.006645     -0.016318
     -0.52657     -1.04451     11.90052        -0.003244      0.006454      0.014268
     -4.46651      1.93464      9.65242         0.001014      0.003252      0.003035
      0.72540     -3.49356      7.69117         0.006737     -0.000518     -0.000179
      0.84578      5.57066      6.65886        -0.004002     -0.001514     -0.000781
      0.77324      1.10142      3.07490         0.000308     -0.000347      0.000164
      0.87040     -1.86729      9.83241         0.049997     -0.001250      0.001174
      0.87956      1.42671      6.69255         0.001307     -0.000493      0.000905
      1.47805     -4.92019      9.80412         0.002517      0.001773      0.001205
      1.92772     -1.14818      7.53202         0.000928     -0.005926      0.014779
      1.94915     -0.51382      4.85102        -0.000277      0.000214      0.003491
     -2.09022      1.05670     12.22517        -0.001232      0.002291      0.000829
     -5.85307     -1.32821      7.24034        -0.003350     -0.002595     -0.016042
     -1.75005      5.95488      7.16894         0.001008      0.001051      0.000563
      3.38497      1.20157      3.38140        -0.001138     -0.001704      0.000958
      3.69554      0.89682      6.61212        -0.001687     -0.001294     -0.000161
      4.54288      3.39131      6.99062         0.006570     -0.000936      0.000677
     -4.60341     -1.84005      8.14809         0.007523     -0.000597      0.002910
     -1.87268     -0.24974      8.20129         0.008492     -0.008044     -0.000955
     -1.86761     -0.30549     11.36276         0.009100     -0.007062      0.000807
     -0.66374      5.03098      6.38562         0.000178      0.002406      0.000721
     -0.60652      1.96169      6.47255        -0.001000     -0.000708      0.000706
     -0.56727      1.96822      3.34194         0.000522      0.000547     -0.000450
      0.73085     -1.93574      8.22386        -0.029529     -0.000044     -0.021221
      0.75634     -1.94234     11.43889        -0.027835      0.002059      0.021075
      0.88212     -4.99706      8.30368        -0.001183      0.000080     -0.002163
      2.09081      0.23429      3.39605        -0.000733     -0.001359     -0.000973
      4.92836      1.87816      6.46508        -0.001006      0.001184      0.002678
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26513483 eV

  ML energy  without entropy=     -319.26513483  ML energy(sigma->0) =     -319.26513483

      MLFF:  cpu time      0.0193: real time      0.0283
     LOOP+:  cpu time      0.0193: real time      0.0283
 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:    -14.41276   -14.09823   -13.45296     1.08576    -1.01945    -0.32582
  in kB     -28.70055   -28.07420   -26.78926     2.16211    -2.03006    -0.64882
  external pressure =      -27.85 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.85 kB
  Total+kin.   -28.701     -28.074     -26.789       2.162      -2.030      -0.649
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662        -0.000702     -0.005420      0.001467
      0.32492     -4.15455      4.77308        -0.003481     -0.002395      0.000217
      1.21645     -2.36188      4.80456        -0.000191      0.001439     -0.000347
      0.25863     -1.98177      5.16329        -0.000827      0.000258     -0.003482
      1.42944     -2.43931      3.74009         0.001677     -0.000547      0.000258
      1.95580     -2.67757      5.53679        -0.002923      0.000168      0.001627
     -5.02586     -1.76461      9.71724         0.000187     -0.000272      0.000061
     -4.20411     -3.37859      7.78882        -0.000471      0.000058      0.000506
     -3.33760     -0.86525      7.87201        -0.001996     -0.002232      0.000478
     -1.75644      0.13194      9.79171        -0.000791      0.001378     -0.001032
     -1.74383      1.34494      2.42577        -0.002162      0.001676     -0.000612
     -1.71738      1.12234      7.34569         0.000573      0.000245     -0.000172
     -1.04263      1.89666      4.89506         0.000550      0.000048     -0.001568
     -0.78715      3.52100      6.96736         0.000225      0.000834      0.000872
     -0.73928     -1.33841      7.78506        -0.004782     -0.004135     -0.007011
     -0.52657     -1.04451     11.90052        -0.006741     -0.002329      0.009394
     -4.46651      1.93464      9.65242         0.001275      0.003241      0.003063
      0.72540     -3.49356      7.69117         0.000977      0.006838      0.015721
      0.84578      5.57066      6.65886        -0.002469     -0.000955     -0.000618
      0.77324      1.10142      3.07490         0.000737     -0.000159      0.000180
      0.88040     -1.85729      9.83241        -0.000261     -0.051156      0.005511
      0.87956      1.42671      6.69255         0.000535      0.001405     -0.000229
      1.47805     -4.92019      9.80412         0.000932      0.005681      0.000993
      1.92772     -1.14818      7.53202         0.003086     -0.002526     -0.012617
      1.94915     -0.51382      4.85102         0.000298      0.001584     -0.000136
     -2.09022      1.05670     12.22517        -0.002218      0.003817      0.001799
     -5.85307     -1.32821      7.24034         0.004806     -0.006818      0.007165
     -1.75005      5.95488      7.16894         0.001665      0.001541      0.000831
      3.38497      1.20157      3.38140         0.001213      0.000822      0.000974
      3.69554      0.89682      6.61212         0.001841      0.003221     -0.001236
      4.54288      3.39131      6.99062         0.000279      0.011364     -0.018529
     -4.60341     -1.84005      8.14809        -0.002481      0.003112     -0.002902
     -1.87268     -0.24974      8.20129         0.003002     -0.003804      0.000521
     -1.86761     -0.30549     11.36276         0.007318     -0.005998     -0.001276
     -0.66374      5.03098      6.38562        -0.001229      0.001932     -0.000428
     -0.60652      1.96169      6.47255         0.000137     -0.001097      0.000833
     -0.56727      1.96822      3.34194         0.002229      0.001755      0.000739
      0.73085     -1.93574      8.22386         0.001254      0.029054      0.009929
      0.75634     -1.94234     11.43889         0.002071      0.031118     -0.011208
      0.88212     -4.99706      8.30368        -0.000516     -0.008550     -0.002099
      2.09081      0.23429      3.39605        -0.002745     -0.002976     -0.000115
      4.92836      1.87816      6.46508         0.000118     -0.011218      0.002478
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26512340 eV

  ML energy  without entropy=     -319.26512340  ML energy(sigma->0) =     -319.26512340

      MLFF:  cpu time      0.0214: real time      0.0218
     LOOP+:  cpu time      0.0214: real time      0.0218
 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:    -14.44038   -14.04376   -13.39810     1.09709    -1.03781    -0.31817
  in kB     -28.75555   -27.96574   -26.68002     2.18467    -2.06662    -0.63357
  external pressure =      -27.80 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.80 kB
  Total+kin.   -28.756     -27.966     -26.680       2.185      -2.067      -0.634
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662         0.004374      0.002939     -0.003887
      0.32492     -4.15455      4.77308        -0.003170     -0.002233      0.001152
      1.21645     -2.36188      4.80456        -0.000541      0.000646     -0.000820
      0.25863     -1.98177      5.16329        -0.000969      0.000365     -0.004113
      1.42944     -2.43931      3.74009         0.001681     -0.000529      0.000693
      1.95580     -2.67757      5.53679        -0.002843      0.000325      0.001157
     -5.02586     -1.76461      9.71724         0.000306      0.000548     -0.002192
     -4.20411     -3.37859      7.78882        -0.000496      0.002272      0.001593
     -3.33760     -0.86525      7.87201        -0.000648     -0.001832      0.000526
     -1.75644      0.13194      9.79171         0.004198     -0.000925     -0.000712
     -1.74383      1.34494      2.42577         0.002108     -0.001315      0.002312
     -1.71738      1.12234      7.34569         0.000732     -0.001751      0.001124
     -1.04263      1.89666      4.89506         0.001174     -0.000625      0.000112
     -0.78715      3.52100      6.96736         0.000551     -0.000028      0.001099
     -0.73928     -1.33841      7.78506         0.005206      0.003396      0.006561
     -0.52657     -1.04451     11.90052         0.010685      0.000889     -0.011538
     -4.46651      1.93464      9.65242         0.001446      0.002987      0.003132
      0.72540     -3.49356      7.69117         0.000408     -0.008041     -0.015695
      0.84578      5.57066      6.65886         0.001238     -0.000271     -0.001261
      0.77324      1.10142      3.07490         0.000539     -0.000812      0.000320
      0.88040     -1.87729      9.83241        -0.001712      0.050209     -0.004643
      0.87956      1.42671      6.69255         0.000266     -0.000421      0.001756
      1.47805     -4.92019      9.80412         0.001849     -0.005901      0.001132
      1.92772     -1.14818      7.53202        -0.004321      0.002693      0.010911
      1.94915     -0.51382      4.85102        -0.001006      0.000146      0.002632
     -2.09022      1.05670     12.22517         0.002612     -0.004178     -0.002921
     -5.85307     -1.32821      7.24034        -0.003933      0.003058     -0.006436
     -1.75005      5.95488      7.16894         0.001399      0.000943      0.000473
      3.38497      1.20157      3.38140        -0.003003     -0.003964      0.000384
      3.69554      0.89682      6.61212        -0.003657     -0.003406      0.000308
      4.54288      3.39131      6.99062        -0.001147     -0.007991      0.016277
     -4.60341     -1.84005      8.14809        -0.000093     -0.001636     -0.000820
     -1.87268     -0.24974      8.20129        -0.003676      0.000366     -0.002160
     -1.86761     -0.30549     11.36276        -0.005746      0.001767      0.001919
     -0.66374      5.03098      6.38562        -0.003202      0.001119     -0.000258
     -0.60652      1.96169      6.47255        -0.000055      0.002186     -0.001872
     -0.56727      1.96822      3.34194        -0.001727      0.001695     -0.002920
      0.73085     -1.93574      8.22386        -0.000236     -0.027763     -0.008316
      0.75634     -1.94234     11.43889         0.002657     -0.026762      0.013962
      0.88212     -4.99706      8.30368        -0.001246      0.010861      0.002951
      2.09081      0.23429      3.39605         0.000902     -0.000179     -0.001082
      4.92836      1.87816      6.46508        -0.000907      0.011155     -0.000838
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26513185 eV

  ML energy  without entropy=     -319.26513185  ML energy(sigma->0) =     -319.26513185

      MLFF:  cpu time      0.0199: real time      0.0228
     LOOP+:  cpu time      0.0199: real time      0.0229
 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:    -14.43862   -14.04692   -13.38509     1.09625    -1.08018    -0.42874
  in kB     -28.75203   -27.97202   -26.65411     2.18299    -2.15099    -0.85375
  external pressure =      -27.79 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.79 kB
  Total+kin.   -28.752     -27.972     -26.654       2.183      -2.151      -0.854
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662         0.005641      0.012980     -0.010637
      0.32492     -4.15455      4.77308        -0.003864     -0.003258     -0.000796
      1.21645     -2.36188      4.80456        -0.000177      0.000553     -0.002641
      0.25863     -1.98177      5.16329        -0.001123      0.000651     -0.003612
      1.42944     -2.43931      3.74009         0.001801     -0.000401     -0.000088
      1.95580     -2.67757      5.53679        -0.002954      0.000463      0.002030
     -5.02586     -1.76461      9.71724         0.002155     -0.000644      0.005055
     -4.20411     -3.37859      7.78882         0.003346     -0.002795      0.002235
     -3.33760     -0.86525      7.87201         0.009081     -0.000815      0.000766
     -1.75644      0.13194      9.79171         0.001603      0.000612     -0.006937
     -1.74383      1.34494      2.42577         0.002616     -0.003333      0.001540
     -1.71738      1.12234      7.34569         0.002615     -0.004953      0.001420
     -1.04263      1.89666      4.89506         0.001326     -0.001078      0.000363
     -0.78715      3.52100      6.96736         0.000233     -0.000511      0.001418
     -0.73928     -1.33841      7.78506         0.026574     -0.012722      0.017977
     -0.52657     -1.04451     11.90052        -0.026372      0.015265      0.019304
     -4.46651      1.93464      9.65242         0.001479      0.003291      0.003044
      0.72540     -3.49356      7.69117         0.002155      0.026737      0.019236
      0.84578      5.57066      6.65886        -0.005682     -0.001015     -0.001428
      0.77324      1.10142      3.07490         0.001425     -0.000937      0.000513
      0.88040     -1.86729      9.84241         0.000138      0.005542     -0.655096
      0.87956      1.42671      6.69255         0.001591     -0.003827      0.002216
      1.47805     -4.92019      9.80412         0.001268      0.000053     -0.004830
      1.92772     -1.14818      7.53202        -0.014778     -0.015960      0.033424
      1.94915     -0.51382      4.85102        -0.000407      0.000286      0.006539
     -2.09022      1.05670     12.22517        -0.005053      0.008584      0.001033
     -5.85307     -1.32821      7.24034         0.024810      0.000617      0.031182
     -1.75005      5.95488      7.16894         0.001255      0.001708      0.001409
      3.38497      1.20157      3.38140         0.001143      0.002097     -0.000034
      3.69554      0.89682      6.61212        -0.005906     -0.007102     -0.000485
      4.54288      3.39131      6.99062        -0.002124     -0.030419      0.018838
     -4.60341     -1.84005      8.14809        -0.021139      0.005590     -0.012378
     -1.87268     -0.24974      8.20129        -0.017191      0.010425      0.006210
     -1.86761     -0.30549     11.36276         0.019409     -0.013988      0.008976
     -0.66374      5.03098      6.38562        -0.001058      0.002125     -0.002299
     -0.60652      1.96169      6.47255        -0.000515      0.003609     -0.002230
     -0.56727      1.96822      3.34194        -0.002198      0.004558     -0.002955
      0.73085     -1.93574      8.22386         0.019857      0.008171      0.241404
      0.75634     -1.94234     11.43889        -0.017630     -0.009566      0.265029
      0.88212     -4.99706      8.30368         0.001779     -0.018905      0.008085
      2.09081      0.23429      3.39605        -0.001904     -0.002320     -0.001879
      4.92836      1.87816      6.46508        -0.003223      0.020631      0.009077
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26210819 eV

  ML energy  without entropy=     -319.26210819  ML energy(sigma->0) =     -319.26210819

      MLFF:  cpu time      0.0199: real time      0.0222
     LOOP+:  cpu time      0.0199: real time      0.0222
 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:    -14.41341   -14.09438   -13.41671     1.08721    -0.97731    -0.21469
  in kB     -28.70183   -28.06655   -26.71708     2.16500    -1.94614    -0.42752
  external pressure =      -27.83 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.83 kB
  Total+kin.   -28.702     -28.067     -26.717       2.165      -1.946      -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)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662        -0.001981     -0.015558      0.008295
      0.32492     -4.15455      4.77308        -0.002774     -0.001336      0.002215
      1.21645     -2.36188      4.80456        -0.000566      0.001540      0.001494
      0.25863     -1.98177      5.16329        -0.000676     -0.000025     -0.004019
      1.42944     -2.43931      3.74009         0.001553     -0.000679      0.001057
      1.95580     -2.67757      5.53679        -0.002783      0.000007      0.000689
     -5.02586     -1.76461      9.71724        -0.001629      0.000924     -0.007125
     -4.20411     -3.37859      7.78882        -0.004251      0.005085     -0.000121
     -3.33760     -0.86525      7.87201        -0.011708     -0.003237      0.000247
     -1.75644      0.13194      9.79171         0.001863     -0.000165      0.005177
     -1.74383      1.34494      2.42577        -0.002654      0.003685      0.000146
     -1.71738      1.12234      7.34569        -0.001301      0.003454     -0.000461
     -1.04263      1.89666      4.89506         0.000395      0.000498     -0.001815
     -0.78715      3.52100      6.96736         0.000542      0.001315      0.000559
     -0.73928     -1.33841      7.78506        -0.026364      0.012182     -0.018560
     -0.52657     -1.04451     11.90052         0.030131     -0.016562     -0.021430
     -4.46651      1.93464      9.65242         0.001243      0.002933      0.003154
      0.72540     -3.49356      7.69117        -0.000777     -0.028128     -0.019113
      0.84578      5.57066      6.65886         0.004430     -0.000208     -0.000453
      0.77324      1.10142      3.07490        -0.000148     -0.000042     -0.000016
      0.88040     -1.86729      9.82241         0.001463     -0.004613      0.655943
      0.87956      1.42671      6.69255        -0.000801      0.004811     -0.000674
      1.47805     -4.92019      9.80412         0.001515     -0.000077      0.006926
      1.92772     -1.14818      7.53202         0.013805      0.016479     -0.035594
      1.94915     -0.51382      4.85102        -0.000306      0.001439     -0.004052
     -2.09022      1.05670     12.22517         0.005445     -0.008932     -0.002143
     -5.85307     -1.32821      7.24034        -0.023697     -0.004321     -0.030110
     -1.75005      5.95488      7.16894         0.001807      0.000777     -0.000101
      3.38497      1.20157      3.38140        -0.002925     -0.005232      0.001405
      3.69554      0.89682      6.61212         0.004098      0.006921     -0.000462
      4.54288      3.39131      6.99062         0.001246      0.033618     -0.021228
     -4.60341     -1.84005      8.14809         0.018416     -0.004075      0.008552
     -1.87268     -0.24974      8.20129         0.016544     -0.013950     -0.007944
     -1.86761     -0.30549     11.36276        -0.017785      0.009725     -0.008239
     -0.66374      5.03098      6.38562        -0.003370      0.000927      0.001582
     -0.60652      1.96169      6.47255         0.000603     -0.002532      0.001190
     -0.56727      1.96822      3.34194         0.002688     -0.001080      0.000767
      0.73085     -1.93574      8.22386        -0.020931     -0.008115     -0.258480
      0.75634     -1.94234     11.43889         0.020784      0.012721     -0.243275
      0.88212     -4.99706      8.30368        -0.003590      0.021277     -0.007382
      2.09081      0.23429      3.39605         0.000073     -0.000822      0.000692
      4.92836      1.87816      6.46508         0.002372     -0.020629     -0.007293
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26209926 eV

  ML energy  without entropy=     -319.26209926  ML energy(sigma->0) =     -319.26209926

      MLFF:  cpu time      0.0204: real time      0.0226
     LOOP+:  cpu time      0.0204: real time      0.0226
 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:    -14.78111   -14.00644   -13.44294     1.11042    -0.99084    -0.41114
  in kB     -29.43404   -27.89142   -26.76931     2.21121    -1.97308    -0.81871
  external pressure =      -28.03 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.03 kB
  Total+kin.   -29.434     -27.891     -26.769       2.211      -1.973      -0.819
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662         0.094532     -0.077073     -0.011636
      0.32492     -4.15455      4.77308        -0.004580     -0.002873      0.001368
      1.21645     -2.36188      4.80456         0.001822      0.006434      0.000456
      0.25863     -1.98177      5.16329        -0.001227     -0.000057     -0.003849
      1.42944     -2.43931      3.74009         0.001233     -0.001260      0.000120
      1.95580     -2.67757      5.53679        -0.002784     -0.000296      0.001496
     -5.02586     -1.76461      9.71724         0.000869     -0.003022      0.002108
     -4.20411     -3.37859      7.78882        -0.001241     -0.000845      0.004129
     -3.33760     -0.86525      7.87201         0.002817      0.002440     -0.000351
     -1.75644      0.13194      9.79171         0.001502      0.001756     -0.006466
     -1.74383      1.34494      2.42577         0.006542      0.002191      0.007033
     -1.71738      1.12234      7.34569         0.031848      0.011307     -0.014256
     -1.04263      1.89666      4.89506         0.011762     -0.006367      0.027298
     -0.78715      3.52100      6.96736         0.006984     -0.023921      0.001989
     -0.73928     -1.33841      7.78506        -0.003683      0.003781     -0.001262
     -0.52657     -1.04451     11.90052         0.001643      0.000047     -0.001654
     -4.46651      1.93464      9.65242         0.001634      0.002992      0.003050
      0.72540     -3.49356      7.69117        -0.000313     -0.001716     -0.000555
      0.84578      5.57066      6.65886        -0.003496     -0.003353     -0.001600
      0.77324      1.10142      3.07490        -0.002876      0.001328      0.000973
      0.88040     -1.86729      9.83241        -0.001780     -0.000249      0.001640
      0.88956      1.42671      6.69255        -0.434015      0.206629     -0.026751
      1.47805     -4.92019      9.80412         0.004036      0.001353     -0.002161
      1.92772     -1.14818      7.53202        -0.003838     -0.014843      0.005139
      1.94915     -0.51382      4.85102        -0.000384     -0.008965     -0.011022
     -2.09022      1.05670     12.22517         0.000640     -0.000550     -0.001614
     -5.85307     -1.32821      7.24034         0.001347     -0.001738      0.001002
     -1.75005      5.95488      7.16894         0.003169     -0.003887     -0.001766
      3.38497      1.20157      3.38140        -0.000348     -0.001334     -0.000973
      3.69554      0.89682      6.61212         0.026383      0.000685     -0.002442
      4.54288      3.39131      6.99062         0.001546      0.005765     -0.000310
     -4.60341     -1.84005      8.14809        -0.003570      0.001182     -0.003654
     -1.87268     -0.24974      8.20129        -0.002450     -0.021113      0.012323
     -1.86761     -0.30549     11.36276         0.001851     -0.002368      0.003478
     -0.66374      5.03098      6.38562         0.000419      0.018109     -0.004569
     -0.60652      1.96169      6.47255         0.264242     -0.082499      0.031879
     -0.56727      1.96822      3.34194         0.005853      0.000669     -0.018951
      0.73085     -1.93574      8.22386         0.009701      0.003830     -0.003704
      0.75634     -1.94234     11.43889         0.001648     -0.000525      0.002041
      0.88212     -4.99706      8.30368        -0.001892      0.000705      0.003509
      2.09081      0.23429      3.39605        -0.000288     -0.002105      0.008148
      4.92836      1.87816      6.46508        -0.015257     -0.010246      0.000368
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26320248 eV

  ML energy  without entropy=     -319.26320248  ML energy(sigma->0) =     -319.26320248

      MLFF:  cpu time      0.0213: real time      0.0216
     LOOP+:  cpu time      0.0213: real time      0.0216
 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:    -14.05237   -14.12569   -13.40350     1.06065    -1.06764    -0.23026
  in kB     -27.98288   -28.12889   -26.69077     2.11211    -2.12602    -0.45852
  external pressure =      -27.60 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.60 kB
  Total+kin.   -27.983     -28.129     -26.691       2.112      -2.126      -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)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662        -0.087666      0.070226      0.008592
      0.32492     -4.15455      4.77308        -0.002071     -0.001750      0.000015
      1.21645     -2.36188      4.80456        -0.002572     -0.004374     -0.001632
      0.25863     -1.98177      5.16329        -0.000575      0.000683     -0.003756
      1.42944     -2.43931      3.74009         0.002109      0.000222      0.000862
      1.95580     -2.67757      5.53679        -0.002984      0.000763      0.001270
     -5.02586     -1.76461      9.71724        -0.000370      0.003309     -0.004227
     -4.20411     -3.37859      7.78882         0.000316      0.003168     -0.002017
     -3.33760     -0.86525      7.87201        -0.005454     -0.006501      0.001356
     -1.75644      0.13194      9.79171         0.001931     -0.001278      0.004712
     -1.74383      1.34494      2.42577        -0.006528     -0.001808     -0.005305
     -1.71738      1.12234      7.34569        -0.030748     -0.012748      0.015235
     -1.04263      1.89666      4.89506        -0.010014      0.005854     -0.028746
     -0.78715      3.52100      6.96736        -0.006174      0.024706     -0.000054
     -0.73928     -1.33841      7.78506         0.004139     -0.004428      0.000816
     -0.52657     -1.04451     11.90052         0.002298     -0.001417     -0.000543
     -4.46651      1.93464      9.65242         0.001092      0.003235      0.003145
      0.72540     -3.49356      7.69117         0.001706      0.000565      0.000777
      0.84578      5.57066      6.65886         0.002246      0.002091     -0.000282
      0.77324      1.10142      3.07490         0.004164     -0.002309     -0.000467
      0.88040     -1.86729      9.83241         0.000038     -0.000518     -0.000752
      0.86956      1.42671      6.69255         0.447434     -0.208284      0.031568
      1.47805     -4.92019      9.80412        -0.001226     -0.001460      0.004234
      1.92772     -1.14818      7.53202         0.002490      0.015103     -0.006815
      1.94915     -0.51382      4.85102        -0.000401      0.010734      0.013580
     -2.09022      1.05670     12.22517        -0.000258      0.000194      0.000492
     -5.85307     -1.32821      7.24034        -0.000448     -0.002011     -0.000256
     -1.75005      5.95488      7.16894        -0.000111      0.006353      0.003080
      3.38497      1.20157      3.38140        -0.001483     -0.001824      0.002364
      3.69554      0.89682      6.61212        -0.027821     -0.000907      0.001501
      4.54288      3.39131      6.99062        -0.002376     -0.002327     -0.002159
     -4.60341     -1.84005      8.14809         0.000920      0.000342     -0.000119
     -1.87268     -0.24974      8.20129         0.001677      0.017564     -0.013958
     -1.86761     -0.30549     11.36276        -0.000209     -0.001895     -0.002758
     -0.66374      5.03098      6.38562        -0.004841     -0.014953      0.003860
     -0.60652      1.96169      6.47255        -0.279895      0.090440     -0.035513
     -0.56727      1.96822      3.34194        -0.005448      0.002807      0.016570
      0.73085     -1.93574      8.22386        -0.008786     -0.002858      0.004018
      0.75634     -1.94234     11.43889         0.002956      0.004530      0.002044
      0.88212     -4.99706      8.30368         0.000128      0.001652     -0.002736
      2.09081      0.23429      3.39605        -0.001490     -0.001053     -0.009386
      4.92836      1.87816      6.46508         0.014305      0.010161      0.001386
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26315248 eV

  ML energy  without entropy=     -319.26315248  ML energy(sigma->0) =     -319.26315248

      MLFF:  cpu time      0.0211: real time      0.0215
     LOOP+:  cpu time      0.0211: real time      0.0215
 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:    -14.36337   -14.16065   -13.43623     1.12152    -1.05392    -0.27677
  in kB     -28.60219   -28.19851   -26.75596     2.23332    -2.09870    -0.55114
  external pressure =      -27.85 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.85 kB
  Total+kin.   -28.602     -28.199     -26.756       2.233      -2.099      -0.551
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662        -0.069758      0.084947      0.007721
      0.32492     -4.15455      4.77308        -0.002431     -0.001082      0.000450
      1.21645     -2.36188      4.80456        -0.002350     -0.004575     -0.000280
      0.25863     -1.98177      5.16329        -0.000857      0.000491     -0.003599
      1.42944     -2.43931      3.74009         0.002318      0.000505      0.000124
      1.95580     -2.67757      5.53679        -0.003077      0.000767      0.001280
     -5.02586     -1.76461      9.71724        -0.000355      0.003137     -0.005197
     -4.20411     -3.37859      7.78882        -0.000308      0.001960     -0.000583
     -3.33760     -0.86525      7.87201        -0.000467     -0.001589     -0.000139
     -1.75644      0.13194      9.79171         0.002442      0.000164     -0.002008
     -1.74383      1.34494      2.42577        -0.001732     -0.000578     -0.001132
     -1.71738      1.12234      7.34569         0.001924     -0.010481      0.001048
     -1.04263      1.89666      4.89506        -0.006343     -0.006386     -0.011103
     -0.78715      3.52100      6.96736        -0.019650      0.026718      0.000412
     -0.73928     -1.33841      7.78506         0.003857      0.001484     -0.002297
     -0.52657     -1.04451     11.90052         0.002767     -0.000179     -0.002033
     -4.46651      1.93464      9.65242         0.001504      0.002879      0.003130
      0.72540     -3.49356      7.69117         0.002101      0.003576     -0.000611
      0.84578      5.57066      6.65886         0.001831      0.003643     -0.001075
      0.77324      1.10142      3.07490         0.002012     -0.002124      0.000496
      0.88040     -1.86729      9.83241         0.000113      0.000519     -0.003853
      0.87956      1.43671      6.69255         0.206431     -0.172642      0.003755
      1.47805     -4.92019      9.80412         0.000838     -0.000013      0.001224
      1.92772     -1.14818      7.53202        -0.003175      0.018017     -0.009219
      1.94915     -0.51382      4.85102        -0.006098      0.006964      0.015381
     -2.09022      1.05670     12.22517         0.000126      0.000842     -0.000330
     -5.85307     -1.32821      7.24034         0.000339     -0.001433     -0.000564
     -1.75005      5.95488      7.16894        -0.000971      0.006520      0.003669
      3.38497      1.20157      3.38140        -0.001636     -0.001903      0.001459
      3.69554      0.89682      6.61212        -0.007583     -0.004765      0.000265
      4.54288      3.39131      6.99062         0.000152      0.000801     -0.002114
     -4.60341     -1.84005      8.14809        -0.002284     -0.001153      0.001116
     -1.87268     -0.24974      8.20129        -0.003867      0.000650      0.000193
     -1.86761     -0.30549     11.36276        -0.001047     -0.004681      0.001741
     -0.66374      5.03098      6.38562        -0.003013     -0.017318      0.004803
     -0.60652      1.96169      6.47255        -0.086405      0.066516     -0.013825
     -0.56727      1.96822      3.34194        -0.001561      0.003194      0.005399
      0.73085     -1.93574      8.22386        -0.007941     -0.008999      0.008254
      0.75634     -1.94234     11.43889         0.001169      0.001426      0.004877
      0.88212     -4.99706      8.30368        -0.000116     -0.000798      0.000751
      2.09081      0.23429      3.39605         0.000746      0.001364     -0.009110
      4.92836      1.87816      6.46508         0.002356      0.003613      0.001524
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26451759 eV

  ML energy  without entropy=     -319.26451759  ML energy(sigma->0) =     -319.26451759

      MLFF:  cpu time      0.0209: real time      0.0212
     LOOP+:  cpu time      0.0209: real time      0.0212
 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:    -14.48280   -13.98035   -13.41076     1.05911    -1.00283    -0.36769
  in kB     -28.84000   -27.83947   -26.70524     2.10903    -1.99697    -0.73219
  external pressure =      -27.79 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.79 kB
  Total+kin.   -28.840     -27.839     -26.705       2.109      -1.997      -0.732
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662         0.077340     -0.089881     -0.010718
      0.32492     -4.15455      4.77308        -0.004226     -0.003554      0.000934
      1.21645     -2.36188      4.80456         0.001622      0.006681     -0.000886
      0.25863     -1.98177      5.16329        -0.000936      0.000121     -0.004008
      1.42944     -2.43931      3.74009         0.001045     -0.001582      0.000835
      1.95580     -2.67757      5.53679        -0.002697     -0.000295      0.001498
     -5.02586     -1.76461      9.71724         0.000849     -0.002882      0.003083
     -4.20411     -3.37859      7.78882        -0.000644      0.000337      0.002710
     -3.33760     -0.86525      7.87201        -0.002156     -0.002446      0.001134
     -1.75644      0.13194      9.79171         0.000977      0.000327      0.000233
     -1.74383      1.34494      2.42577         0.001680      0.000934      0.002841
     -1.71738      1.12234      7.34569        -0.000463      0.009069     -0.000183
     -1.04263      1.89666      4.89506         0.008121      0.005691      0.009788
     -0.78715      3.52100      6.96736         0.020098     -0.025668      0.001626
     -0.73928     -1.33841      7.78506        -0.003490     -0.002133      0.001875
     -0.52657     -1.04451     11.90052         0.001184     -0.001180     -0.000161
     -4.46651      1.93464      9.65242         0.001217      0.003358      0.003071
      0.72540     -3.49356      7.69117        -0.000719     -0.004779      0.000837
      0.84578      5.57066      6.65886        -0.003091     -0.004886     -0.000810
      0.77324      1.10142      3.07490        -0.000754      0.001163      0.000022
      0.88040     -1.86729      9.83241        -0.001863     -0.001307      0.004786
      0.87956      1.41671      6.69255        -0.208380      0.176928     -0.001572
      1.47805     -4.92019      9.80412         0.001942     -0.000133      0.000910
      1.92772     -1.14818      7.53202         0.002027     -0.018072      0.007706
      1.94915     -0.51382      4.85102         0.005448     -0.005258     -0.013044
     -2.09022      1.05670     12.22517         0.000260     -0.001197     -0.000785
     -5.85307     -1.32821      7.24034         0.000558     -0.002320      0.001307
     -1.75005      5.95488      7.16894         0.004027     -0.004031     -0.002361
      3.38497      1.20157      3.38140        -0.000157     -0.001247     -0.000093
      3.69554      0.89682      6.61212         0.005827      0.004616     -0.001201
      4.54288      3.39131      6.99062        -0.000992      0.002572     -0.000366
     -4.60341     -1.84005      8.14809        -0.000357      0.002683     -0.004872
     -1.87268     -0.24974      8.20129         0.003234     -0.004318     -0.001804
     -1.86761     -0.30549     11.36276         0.002682      0.000403     -0.001023
     -0.66374      5.03098      6.38562        -0.001371      0.020338     -0.005490
     -0.60652      1.96169      6.47255         0.085141     -0.066047      0.012589
     -0.56727      1.96822      3.34194         0.002069      0.000274     -0.007718
      0.73085     -1.93574      8.22386         0.008906      0.010069     -0.008011
      0.75634     -1.94234     11.43889         0.003424      0.002622     -0.000805
      0.88212     -4.99706      8.30368        -0.001672      0.003171     -0.000007
      2.09081      0.23429      3.39605        -0.002547     -0.004567      0.007935
      4.92836      1.87816      6.46508        -0.003162     -0.003574      0.000198
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26449655 eV

  ML energy  without entropy=     -319.26449655  ML energy(sigma->0) =     -319.26449655

      MLFF:  cpu time      0.0212: real time      0.0215
     LOOP+:  cpu time      0.0212: real time      0.0215
 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:    -14.50292   -14.08876   -13.45221     1.13275    -1.03568    -0.36200
  in kB     -28.88007   -28.05536   -26.78777     2.25568    -2.06237    -0.72086
  external pressure =      -27.91 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.91 kB
  Total+kin.   -28.880     -28.055     -26.788       2.256      -2.062      -0.721
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662        -0.011011      0.010188      0.016540
      0.32492     -4.15455      4.77308        -0.002429     -0.001321      0.000741
      1.21645     -2.36188      4.80456        -0.002710     -0.004274      0.000378
      0.25863     -1.98177      5.16329        -0.000303      0.000916     -0.003966
      1.42944     -2.43931      3.74009         0.002249      0.000668      0.000422
      1.95580     -2.67757      5.53679        -0.002717      0.001352      0.001379
     -5.02586     -1.76461      9.71724         0.000057     -0.000307     -0.001457
     -4.20411     -3.37859      7.78882        -0.000643     -0.001751      0.002831
     -3.33760     -0.86525      7.87201        -0.002716     -0.003587      0.000809
     -1.75644      0.13194      9.79171         0.000769     -0.000205      0.000396
     -1.74383      1.34494      2.42577         0.001705      0.000345      0.004100
     -1.71738      1.12234      7.34569        -0.011905     -0.003066     -0.003431
     -1.04263      1.89666      4.89506         0.019618     -0.007075      0.013421
     -0.78715      3.52100      6.96736        -0.002446      0.005629     -0.005156
     -0.73928     -1.33841      7.78506        -0.000751     -0.002190     -0.000141
     -0.52657     -1.04451     11.90052         0.002042     -0.000622     -0.000656
     -4.46651      1.93464      9.65242         0.001168      0.003014      0.003256
      0.72540     -3.49356      7.69117         0.000017     -0.002461      0.000452
      0.84578      5.57066      6.65886        -0.001347     -0.000507     -0.000706
      0.77324      1.10142      3.07490        -0.000363      0.000132      0.002872
      0.88040     -1.86729      9.83241        -0.001006     -0.001391      0.001895
      0.87956      1.42671      6.70255        -0.028994      0.003160     -0.051600
      1.47805     -4.92019      9.80412         0.001651     -0.000375      0.001308
      1.92772     -1.14818      7.53202         0.001146     -0.007684     -0.002303
      1.94915     -0.51382      4.85102        -0.005547      0.010137      0.006026
     -2.09022      1.05670     12.22517        -0.000546     -0.000190      0.000034
     -5.85307     -1.32821      7.24034         0.000873     -0.002565      0.001071
     -1.75005      5.95488      7.16894         0.000407      0.002500      0.002234
      3.38497      1.20157      3.38140        -0.002823     -0.002533      0.001554
      3.69554      0.89682      6.61212         0.000303     -0.000037     -0.003624
      4.54288      3.39131      6.99062         0.000375      0.001208     -0.001083
     -4.60341     -1.84005      8.14809        -0.000939      0.004369     -0.002418
     -1.87268     -0.24974      8.20129         0.003212      0.001979     -0.002782
     -1.86761     -0.30549     11.36276         0.001550     -0.001883     -0.001147
     -0.66374      5.03098      6.38562        -0.001186     -0.000426     -0.000112
     -0.60652      1.96169      6.47255         0.036686     -0.013873      0.040740
     -0.56727      1.96822      3.34194         0.000963      0.003571     -0.014088
      0.73085     -1.93574      8.22386         0.002024      0.005109     -0.001483
      0.75634     -1.94234     11.43889         0.001984      0.002554      0.000776
      0.88212     -4.99706      8.30368         0.001108      0.002945     -0.000342
      2.09081      0.23429      3.39605         0.003522     -0.001988     -0.006359
      4.92836      1.87816      6.46508        -0.003047      0.000537     -0.000379
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26512738 eV

  ML energy  without entropy=     -319.26512738  ML energy(sigma->0) =     -319.26512738

      MLFF:  cpu time      0.0212: real time      0.0215
     LOOP+:  cpu time      0.0212: real time      0.0215
 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:    -14.35255   -14.05302   -13.39634     1.05129    -1.02175    -0.28222
  in kB     -28.58065   -27.98418   -26.67652     2.09346    -2.03463    -0.56199
  external pressure =      -27.75 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.75 kB
  Total+kin.   -28.581     -27.984     -26.677       2.093      -2.035      -0.562
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662         0.014215     -0.012217     -0.018652
      0.32492     -4.15455      4.77308        -0.004219     -0.003311      0.000645
      1.21645     -2.36188      4.80456         0.001991      0.006368     -0.001537
      0.25863     -1.98177      5.16329        -0.001498     -0.000307     -0.003642
      1.42944     -2.43931      3.74009         0.001114     -0.001742      0.000524
      1.95580     -2.67757      5.53679        -0.003048     -0.000887      0.001395
     -5.02586     -1.76461      9.71724         0.000438      0.000567     -0.000636
     -4.20411     -3.37859      7.78882        -0.000308      0.004071     -0.000732
     -3.33760     -0.86525      7.87201         0.000079     -0.000462      0.000198
     -1.75644      0.13194      9.79171         0.002639      0.000685     -0.002172
     -1.74383      1.34494      2.42577        -0.001760      0.000019     -0.002409
     -1.71738      1.12234      7.34569         0.013231      0.001613      0.004266
     -1.04263      1.89666      4.89506        -0.018154      0.006556     -0.014899
     -0.78715      3.52100      6.96736         0.003243     -0.004891      0.007112
     -0.73928     -1.33841      7.78506         0.001163      0.001542     -0.000312
     -0.52657     -1.04451     11.90052         0.001906     -0.000743     -0.001537
     -4.46651      1.93464      9.65242         0.001557      0.003218      0.002941
      0.72540     -3.49356      7.69117         0.001381      0.001290     -0.000214
      0.84578      5.57066      6.65886         0.000074     -0.000745     -0.001177
      0.77324      1.10142      3.07490         0.001623     -0.001108     -0.002395
      0.88040     -1.86729      9.83241        -0.000726      0.000594     -0.000996
      0.87956      1.42671      6.68255         0.029294     -0.002174      0.052463
      1.47805     -4.92019      9.80412         0.001134      0.000240      0.000815
      1.92772     -1.14818      7.53202        -0.002395      0.007919      0.000563
      1.94915     -0.51382      4.85102         0.004890     -0.008531     -0.003554
     -2.09022      1.05670     12.22517         0.000927     -0.000162     -0.001146
     -5.85307     -1.32821      7.24034         0.000027     -0.001187     -0.000326
     -1.75005      5.95488      7.16894         0.002664     -0.000047     -0.000948
      3.38497      1.20157      3.38140         0.001028     -0.000617     -0.000195
      3.69554      0.89682      6.61212        -0.002165     -0.000171      0.002673
      4.54288      3.39131      6.99062        -0.001196      0.002173     -0.001399
     -4.60341     -1.84005      8.14809        -0.001709     -0.002854     -0.001354
     -1.87268     -0.24974      8.20129        -0.003818     -0.005577      0.001165
     -1.86761     -0.30549     11.36276         0.000110     -0.002382      0.001850
     -0.66374      5.03098      6.38562        -0.003216      0.003591     -0.000607
     -0.60652      1.96169      6.47255        -0.035493      0.014586     -0.041108
     -0.56727      1.96822      3.34194        -0.000435     -0.000127      0.011828
      0.73085     -1.93574      8.22386        -0.001169     -0.004076      0.001804
      0.75634     -1.94234     11.43889         0.002602      0.001490      0.003298
      0.88212     -4.99706      8.30368        -0.002891     -0.000591      0.001081
      2.09081      0.23429      3.39605        -0.005380     -0.001121      0.005209
      4.92836      1.87816      6.46508         0.002252     -0.000493      0.002116
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26511437 eV

  ML energy  without entropy=     -319.26511437  ML energy(sigma->0) =     -319.26511437

      MLFF:  cpu time      0.0205: real time      0.0222
     LOOP+:  cpu time      0.0205: 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:    -14.51785   -14.08146   -13.65829     1.06920    -1.02977    -0.34159
  in kB     -28.90980   -28.04081   -27.19815     2.12913    -2.05062    -0.68022
  external pressure =      -28.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.05 kB
  Total+kin.   -28.910     -28.041     -27.198       2.129      -2.051      -0.680
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662        -0.006045     -0.004937     -0.002902
      0.32492     -4.15455      4.77308        -0.003286     -0.002577      0.000264
      1.21645     -2.36188      4.80456        -0.000951     -0.000671     -0.000839
      0.25863     -1.98177      5.16329        -0.000858      0.000118     -0.003647
      1.42944     -2.43931      3.74009         0.001644     -0.000628      0.000616
      1.95580     -2.67757      5.53679        -0.003046      0.000266      0.001391
     -5.02586     -1.76461      9.71724         0.000214      0.000494     -0.000531
     -4.20411     -3.37859      7.78882         0.000088      0.001775      0.002187
     -3.33760     -0.86525      7.87201        -0.001043     -0.001946      0.000594
     -1.75644      0.13194      9.79171         0.002003     -0.000321     -0.001517
     -1.74383      1.34494      2.42577         0.000168     -0.001554      0.015749
     -1.71738      1.12234      7.34569         0.001031     -0.000947      0.000521
     -1.04263      1.89666      4.89506         0.002289     -0.000322      0.001152
     -0.78715      3.52100      6.96736         0.000720      0.000679      0.001188
     -0.73928     -1.33841      7.78506         0.001303     -0.001485     -0.000374
     -0.52657     -1.04451     11.90052         0.002735     -0.002318     -0.001477
     -4.46651      1.93464      9.65242         0.001033      0.003115      0.003063
      0.72540     -3.49356      7.69117        -0.004839     -0.004207      0.004086
      0.84578      5.57066      6.65886        -0.001027     -0.001234     -0.000953
      0.77324      1.10142      3.07490         0.005221     -0.001521      0.001212
      0.88040     -1.86729      9.83241        -0.002000     -0.000872      0.000335
      0.87956      1.42671      6.69255         0.003035     -0.000049      0.001019
      1.48805     -4.92019      9.80412        -0.115055     -0.011462     -0.026943
      1.92772     -1.14818      7.53202        -0.000181      0.001111     -0.001567
      1.94915     -0.51382      4.85102         0.001828      0.004191      0.000893
     -2.09022      1.05670     12.22517        -0.003317     -0.004182     -0.010384
     -5.85307     -1.32821      7.24034        -0.000750     -0.002759      0.000274
     -1.75005      5.95488      7.16894         0.002589      0.003916      0.002647
      3.38497      1.20157      3.38140         0.015192      0.009547      0.015118
      3.69554      0.89682      6.61212         0.008482      0.009012     -0.015575
      4.54288      3.39131      6.99062        -0.005551     -0.004576     -0.006277
     -4.60341     -1.84005      8.14809        -0.000894     -0.000477     -0.002467
     -1.87268     -0.24974      8.20129        -0.001092     -0.001067     -0.000698
     -1.86761     -0.30549     11.36276         0.000293      0.000620      0.001521
     -0.66374      5.03098      6.38562        -0.001533      0.000232     -0.001708
     -0.60652      1.96169      6.47255        -0.001753      0.001024     -0.001311
     -0.56727      1.96822      3.34194        -0.005417      0.001104     -0.005123
      0.73085     -1.93574      8.22386         0.001062      0.004219      0.002226
      0.75634     -1.94234     11.43889         0.004178      0.007013      0.000273
      0.88212     -4.99706      8.30368         0.062438      0.004623      0.082464
      2.09081      0.23429      3.39605        -0.011255     -0.007903      0.000312
      4.92836      1.87816      6.46508         0.052344      0.004956     -0.054811
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26481363 eV

  ML energy  without entropy=     -319.26481363  ML energy(sigma->0) =     -319.26481363

      MLFF:  cpu time      0.0205: real time      0.0223
     LOOP+:  cpu time      0.0205: real time      0.0223
 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:    -14.33793   -14.05938   -13.18550     1.11403    -1.02747    -0.30216
  in kB     -28.55153   -27.99684   -26.25666     2.21839    -2.04602    -0.60171
  external pressure =      -27.60 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.60 kB
  Total+kin.   -28.552     -27.997     -26.257       2.218      -2.046      -0.602
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662         0.009674      0.002365      0.000517
      0.32492     -4.15455      4.77308        -0.003365     -0.002055      0.001106
      1.21645     -2.36188      4.80456         0.000219      0.002770     -0.000332
      0.25863     -1.98177      5.16329        -0.000936      0.000502     -0.003953
      1.42944     -2.43931      3.74009         0.001712     -0.000453      0.000336
      1.95580     -2.67757      5.53679        -0.002718      0.000225      0.001397
     -5.02586     -1.76461      9.71724         0.000279     -0.000225     -0.001581
     -4.20411     -3.37859      7.78882        -0.001054      0.000522     -0.000082
     -3.33760     -0.86525      7.87201        -0.001604     -0.002115      0.000415
     -1.75644      0.13194      9.79171         0.001410      0.000802     -0.000199
     -1.74383      1.34494      2.42577        -0.000272      0.001858     -0.014026
     -1.71738      1.12234      7.34569         0.000266     -0.000531      0.000427
     -1.04263      1.89666      4.89506        -0.000577     -0.000260     -0.002632
     -0.78715      3.52100      6.96736         0.000056      0.000124      0.000783
     -0.73928     -1.33841      7.78506        -0.000875      0.000796     -0.000055
     -0.52657     -1.04451     11.90052         0.001200      0.000946     -0.000717
     -4.46651      1.93464      9.65242         0.001697      0.003116      0.003135
      0.72540     -3.49356      7.69117         0.006243      0.003006     -0.003851
      0.84578      5.57066      6.65886        -0.000211      0.000019     -0.000923
      0.77324      1.10142      3.07490        -0.003965      0.000551     -0.000708
      0.88040     -1.86729      9.83241         0.000253      0.000046      0.000582
      0.87956      1.42671      6.69255        -0.002227      0.001055      0.000502
      1.46805     -4.92019      9.80412         0.116725      0.011567      0.029651
      1.92772     -1.14818      7.53202        -0.001110     -0.000884     -0.000119
      1.94915     -0.51382      4.85102        -0.002543     -0.002472      0.001587
     -2.09022      1.05670     12.22517         0.003685      0.003845      0.009283
     -5.85307     -1.32821      7.24034         0.001628     -0.001001      0.000461
     -1.75005      5.95488      7.16894         0.000475     -0.001428     -0.001336
      3.38497      1.20157      3.38140        -0.017184     -0.012826     -0.014003
      3.69554      0.89682      6.61212        -0.010379     -0.009315      0.014803
      4.54288      3.39131      6.99062         0.004740      0.007959      0.003808
     -4.60341     -1.84005      8.14809        -0.001729      0.001997     -0.001287
     -1.87268     -0.24974      8.20129         0.000463     -0.002437     -0.001003
     -1.86761     -0.30549     11.36276         0.001364     -0.004971     -0.000871
     -0.66374      5.03098      6.38562        -0.002907      0.002829      0.001019
     -0.60652      1.96169      6.47255         0.001835      0.000054      0.000282
     -0.56727      1.96822      3.34194         0.006014      0.002387      0.002978
      0.73085     -1.93574      8.22386        -0.000146     -0.003049     -0.001953
      0.75634     -1.94234     11.43889         0.000441     -0.002877      0.003812
      0.88212     -4.99706      8.30368        -0.063476     -0.002255     -0.082938
      2.09081      0.23429      3.39605         0.009415      0.004738     -0.001517
      4.92836      1.87816      6.46508        -0.052519     -0.004924      0.057201
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26478946 eV

  ML energy  without entropy=     -319.26478946  ML energy(sigma->0) =     -319.26478946

      MLFF:  cpu time      0.0203: real time      0.0221
     LOOP+:  cpu time      0.0203: real time      0.0221
 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:    -14.45272   -14.05910   -13.46790     1.06208    -1.02699    -0.32208
  in kB     -28.78012   -27.99629   -26.81902     2.11494    -2.04508    -0.64136
  external pressure =      -27.87 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.87 kB
  Total+kin.   -28.780     -27.996     -26.819       2.115      -2.045      -0.641
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662        -0.003755     -0.004625     -0.000639
      0.32492     -4.15455      4.77308        -0.003277     -0.001992      0.001277
      1.21645     -2.36188      4.80456        -0.001031      0.000078     -0.000074
      0.25863     -1.98177      5.16329        -0.000844      0.000246     -0.003791
      1.42944     -2.43931      3.74009         0.001594     -0.000685      0.000724
      1.95580     -2.67757      5.53679        -0.002948      0.000264      0.001408
     -5.02586     -1.76461      9.71724         0.000584      0.000470     -0.000195
     -4.20411     -3.37859      7.78882        -0.000468     -0.000218      0.001825
     -3.33760     -0.86525      7.87201        -0.001160     -0.001679      0.000752
     -1.75644      0.13194      9.79171         0.000803      0.001375      0.001368
     -1.74383      1.34494      2.42577        -0.004043     -0.005056     -0.006789
     -1.71738      1.12234      7.34569         0.000475     -0.000469      0.000480
     -1.04263      1.89666      4.89506         0.000898     -0.000843     -0.002139
     -0.78715      3.52100      6.96736         0.000604      0.000889      0.001135
     -0.73928     -1.33841      7.78506        -0.001905      0.002206     -0.000894
     -0.52657     -1.04451     11.90052        -0.001161      0.002549     -0.000266
     -4.46651      1.93464      9.65242         0.001458      0.003077      0.003238
      0.72540     -3.49356      7.69117        -0.004503      0.005710     -0.017102
      0.84578      5.57066      6.65886        -0.000160      0.000804     -0.000134
      0.77324      1.10142      3.07490         0.001377     -0.000695      0.000286
      0.88040     -1.86729      9.83241        -0.002730      0.005449      0.000519
      0.87956      1.42671      6.69255         0.001808      0.000564      0.000453
      1.47805     -4.91019      9.80412        -0.010512     -0.057285      0.003055
      1.92772     -1.14818      7.53202         0.001886      0.003617     -0.003198
      1.94915     -0.51382      4.85102         0.001127      0.002828      0.000743
     -2.09022      1.05670     12.22517        -0.001192      0.000141      0.011001
     -5.85307     -1.32821      7.24034         0.001985     -0.000568      0.001795
     -1.75005      5.95488      7.16894         0.001840      0.002453      0.001372
      3.38497      1.20157      3.38140         0.009254     -0.003084      0.007621
      3.69554      0.89682      6.61212         0.012330     -0.000484     -0.011656
      4.54288      3.39131      6.99062        -0.005669      0.007430      0.013807
     -4.60341     -1.84005      8.14809        -0.003365      0.000557     -0.003971
     -1.87268     -0.24974      8.20129         0.001331     -0.003202     -0.001860
     -1.86761     -0.30549     11.36276         0.004197     -0.009255     -0.003469
     -0.66374      5.03098      6.38562        -0.002896     -0.000043     -0.001500
     -0.60652      1.96169      6.47255        -0.000536      0.000641     -0.000333
     -0.56727      1.96822      3.34194         0.002411      0.004788      0.000325
      0.73085     -1.93574      8.22386         0.000694     -0.009299      0.003548
      0.75634     -1.94234     11.43889         0.003528     -0.007797     -0.001317
      0.88212     -4.99706      8.30368         0.002866      0.033215      0.009579
      2.09081      0.23429      3.39605        -0.004810     -0.004500     -0.000505
      4.92836      1.87816      6.46508         0.003915      0.032427     -0.006475
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26509477 eV

  ML energy  without entropy=     -319.26509477  ML energy(sigma->0) =     -319.26509477

      MLFF:  cpu time      0.0208: real time      0.0227
     LOOP+:  cpu time      0.0208: real time      0.0227
 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:    -14.40076   -14.08301   -13.38242     1.12056    -1.03034    -0.32214
  in kB     -28.67665   -28.04390   -26.64879     2.23141    -2.05174    -0.64149
  external pressure =      -27.79 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.79 kB
  Total+kin.   -28.677     -28.044     -26.649       2.231      -2.052      -0.641
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662         0.007377      0.002089     -0.001773
      0.32492     -4.15455      4.77308        -0.003375     -0.002648      0.000093
      1.21645     -2.36188      4.80456         0.000295      0.002005     -0.001103
      0.25863     -1.98177      5.16329        -0.000948      0.000376     -0.003790
      1.42944     -2.43931      3.74009         0.001763     -0.000394      0.000229
      1.95580     -2.67757      5.53679        -0.002821      0.000236      0.001391
     -5.02586     -1.76461      9.71724        -0.000093     -0.000202     -0.001919
     -4.20411     -3.37859      7.78882        -0.000500      0.002516      0.000269
     -3.33760     -0.86525      7.87201        -0.001483     -0.002388      0.000253
     -1.75644      0.13194      9.79171         0.002623     -0.000910     -0.003094
     -1.74383      1.34494      2.42577         0.003990      0.005414      0.008482
     -1.71738      1.12234      7.34569         0.000826     -0.001012      0.000467
     -1.04263      1.89666      4.89506         0.000823      0.000258      0.000664
     -0.78715      3.52100      6.96736         0.000172     -0.000086      0.000835
     -0.73928     -1.33841      7.78506         0.002340     -0.002885      0.000446
     -0.52657     -1.04451     11.90052         0.005102     -0.003921     -0.001910
     -4.46651      1.93464      9.65242         0.001264      0.003157      0.002960
      0.72540     -3.49356      7.69117         0.005850     -0.006902      0.017174
      0.84578      5.57066      6.65886        -0.001081     -0.002013     -0.001740
      0.77324      1.10142      3.07490        -0.000104     -0.000283      0.000216
      0.88040     -1.86729      9.83241         0.000951     -0.006133      0.000387
      0.87956      1.42671      6.69255        -0.001004      0.000443      0.001068
      1.47805     -4.93019      9.80412         0.012516      0.056583     -0.001194
      1.92772     -1.14818      7.53202        -0.003162     -0.003377      0.001496
      1.94915     -0.51382      4.85102        -0.001835     -0.001086      0.001728
     -2.09022      1.05670     12.22517         0.001601     -0.000453     -0.012192
     -5.85307     -1.32821      7.24034        -0.001105     -0.003182     -0.001053
     -1.75005      5.95488      7.16894         0.001226      0.000050     -0.000059
      3.38497      1.20157      3.38140        -0.011072      0.000015     -0.006264
      3.69554      0.89682      6.61212        -0.014219      0.000349      0.010760
      4.54288      3.39131      6.99062         0.004774     -0.004047     -0.016130
     -4.60341     -1.84005      8.14809         0.000748      0.000960      0.000223
     -1.87268     -0.24974      8.20129        -0.001969     -0.000293      0.000174
     -1.86761     -0.30549     11.36276        -0.002548      0.004943      0.004148
     -0.66374      5.03098      6.38562        -0.001525      0.003095      0.000806
     -0.60652      1.96169      6.47255         0.000610      0.000441     -0.000693
     -0.56727      1.96822      3.34194        -0.001866     -0.001289     -0.002480
      0.73085     -1.93574      8.22386         0.000229      0.010418     -0.003190
      0.75634     -1.94234     11.43889         0.001085      0.011909      0.005315
      0.88212     -4.99706      8.30368        -0.004078     -0.030762     -0.007551
      2.09081      0.23429      3.39605         0.002935      0.001312     -0.000675
      4.92836      1.87816      6.46508        -0.004314     -0.032302      0.007226
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26509796 eV

  ML energy  without entropy=     -319.26509796  ML energy(sigma->0) =     -319.26509796

      MLFF:  cpu time      0.0331: real time      0.0334
     LOOP+:  cpu time      0.0331: real time      0.0334
 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:    -14.45167   -14.06536   -13.44638     1.08513    -1.05300    -0.61642
  in kB     -28.77802   -28.00876   -26.77617     2.16085    -2.09688    -1.22750
  external pressure =      -27.85 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.85 kB
  Total+kin.   -28.778     -28.009     -26.776       2.161      -2.097      -1.227
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662         0.013816      0.005441      0.001500
      0.32492     -4.15455      4.77308        -0.004532     -0.003421     -0.001480
      1.21645     -2.36188      4.80456        -0.000158      0.001827     -0.001191
      0.25863     -1.98177      5.16329        -0.001020      0.000671     -0.003852
      1.42944     -2.43931      3.74009         0.001773     -0.000325      0.000152
      1.95580     -2.67757      5.53679        -0.002813      0.000337      0.001771
     -5.02586     -1.76461      9.71724         0.000727      0.000969      0.000034
     -4.20411     -3.37859      7.78882         0.003029      0.005350      0.002178
     -3.33760     -0.86525      7.87201        -0.000455     -0.001554      0.000907
     -1.75644      0.13194      9.79171         0.000922      0.001980      0.005123
     -1.74383      1.34494      2.42577         0.020073     -0.003353      0.038404
     -1.71738      1.12234      7.34569         0.000495     -0.001243      0.001243
     -1.04263      1.89666      4.89506         0.002633      0.000782      0.006032
     -0.78715      3.52100      6.96736         0.000355      0.001429      0.001576
     -0.73928     -1.33841      7.78506         0.002733     -0.004319     -0.000409
     -0.52657     -1.04451     11.90052        -0.003865      0.007109     -0.001422
     -4.46651      1.93464      9.65242         0.001696      0.003451      0.003512
      0.72540     -3.49356      7.69117         0.010831     -0.027962      0.022194
      0.84578      5.57066      6.65886         0.001595      0.004661      0.000421
      0.77324      1.10142      3.07490         0.010129     -0.002133      0.001309
      0.88040     -1.86729      9.83241        -0.001003     -0.000498     -0.005424
      0.87956      1.42671      6.69255        -0.002804      0.000663      0.001012
      1.47805     -4.92019      9.81412        -0.021298      0.002841     -0.547647
      1.92772     -1.14818      7.53202        -0.004695     -0.006790      0.000544
      1.94915     -0.51382      4.85102         0.000086      0.000785     -0.002356
     -2.09022      1.05670     12.22517        -0.005835      0.021180      0.033020
     -5.85307     -1.32821      7.24034         0.002399      0.001567      0.000825
     -1.75005      5.95488      7.16894         0.003454      0.003891      0.002098
      3.38497      1.20157      3.38140         0.025372      0.010672      0.007908
      3.69554      0.89682      6.61212        -0.027255     -0.014424      0.010722
      4.54288      3.39131      6.99062        -0.010175      0.028052      0.017236
     -4.60341     -1.84005      8.14809        -0.003697     -0.002850     -0.003662
     -1.87268     -0.24974      8.20129        -0.001373     -0.001018     -0.002814
     -1.86761     -0.30549     11.36276         0.006318     -0.022015     -0.009326
     -0.66374      5.03098      6.38562        -0.003754     -0.001350     -0.001869
     -0.60652      1.96169      6.47255         0.000548      0.000219     -0.003026
     -0.56727      1.96822      3.34194        -0.019526     -0.005381     -0.012812
      0.73085     -1.93574      8.22386         0.001276      0.020845      0.007641
      0.75634     -1.94234     11.43889         0.002862     -0.019088      0.008497
      0.88212     -4.99706      8.30368         0.074105      0.009450      0.223866
      2.09081      0.23429      3.39605        -0.014816     -0.008639      0.002019
      4.92836      1.87816      6.46508        -0.058154     -0.007809      0.195544
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26264780 eV

  ML energy  without entropy=     -319.26264780  ML energy(sigma->0) =     -319.26264780

      MLFF:  cpu time      0.0296: real time      0.0310
     LOOP+:  cpu time      0.0296: real time      0.0310
 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:    -14.39471   -14.07526   -13.36810     1.09831    -1.00442    -0.02589
  in kB     -28.66460   -28.02847   -26.62027     2.18709    -2.00013    -0.05155
  external pressure =      -27.77 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.77 kB
  Total+kin.   -28.665     -28.028     -26.620       2.187      -2.000      -0.052
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662        -0.010152     -0.007977     -0.003904
      0.32492     -4.15455      4.77308        -0.002116     -0.001207      0.002865
      1.21645     -2.36188      4.80456        -0.000578      0.000242      0.000045
      0.25863     -1.98177      5.16329        -0.000772     -0.000066     -0.003733
      1.42944     -2.43931      3.74009         0.001583     -0.000758      0.000809
      1.95580     -2.67757      5.53679        -0.002951      0.000169      0.000989
     -5.02586     -1.76461      9.71724        -0.000236     -0.000703     -0.002147
     -4.20411     -3.37859      7.78882        -0.003964     -0.003028     -0.000078
     -3.33760     -0.86525      7.87201        -0.002191     -0.002506      0.000093
     -1.75644      0.13194      9.79171         0.002494     -0.001501     -0.006865
     -1.74383      1.34494      2.42577        -0.019784      0.003490     -0.036108
     -1.71738      1.12234      7.34569         0.000806     -0.000236     -0.000296
     -1.04263      1.89666      4.89506        -0.000892     -0.001375     -0.007473
     -0.78715      3.52100      6.96736         0.000420     -0.000626      0.000401
     -0.73928     -1.33841      7.78506        -0.002300      0.003642     -0.000023
     -0.52657     -1.04451     11.90052         0.007817     -0.008475     -0.000768
     -4.46651      1.93464      9.65242         0.001016      0.002777      0.002654
      0.72540     -3.49356      7.69117        -0.009561      0.027001     -0.022056
      0.84578      5.57066      6.65886        -0.002860     -0.005926     -0.002306
      0.77324      1.10142      3.07490        -0.008825      0.001153     -0.000804
      0.88040     -1.86729      9.83241        -0.000702     -0.000359      0.006332
      0.87956      1.42671      6.69255         0.003592      0.000348      0.000519
      1.47805     -4.92019      9.79412         0.035301     -0.001409      0.550326
      1.92772     -1.14818      7.53202         0.003413      0.007007     -0.002217
      1.94915     -0.51382      4.85102        -0.000785      0.000950      0.004819
     -2.09022      1.05670     12.22517         0.006319     -0.021827     -0.034608
     -5.85307     -1.32821      7.24034        -0.001507     -0.005304     -0.000093
     -1.75005      5.95488      7.16894        -0.000382     -0.001388     -0.000785
      3.38497      1.20157      3.38140        -0.027190     -0.013841     -0.006410
      3.69554      0.89682      6.61212         0.025198      0.014090     -0.011739
      4.54288      3.39131      6.99062         0.009196     -0.024424     -0.019604
     -4.60341     -1.84005      8.14809         0.001071      0.004354     -0.000082
     -1.87268     -0.24974      8.20129         0.000745     -0.002488      0.001146
     -1.86761     -0.30549     11.36276        -0.004695      0.017822      0.010069
     -0.66374      5.03098      6.38562        -0.000646      0.004427      0.001183
     -0.60652      1.96169      6.47255        -0.000472      0.000862      0.001971
     -0.56727      1.96822      3.34194         0.019963      0.008842      0.010581
      0.73085     -1.93574      8.22386        -0.000402     -0.019756     -0.007441
      0.75634     -1.94234     11.43889         0.001695      0.023121     -0.004356
      0.88212     -4.99706      8.30368        -0.082178     -0.007801     -0.237056
      2.09081      0.23429      3.39605         0.012951      0.005480     -0.003208
      4.92836      1.87816      6.46508         0.052562      0.007206     -0.180643
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26262477 eV

  ML energy  without entropy=     -319.26262477  ML energy(sigma->0) =     -319.26262477

      MLFF:  cpu time      0.0278: real time      0.0281
     LOOP+:  cpu time      0.0278: real time      0.0281
 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:    -14.71676   -14.14357   -13.47962     0.94452    -0.96832    -0.19787
  in kB     -29.30590   -28.16449   -26.84235     1.88086    -1.92825    -0.39403
  external pressure =      -28.10 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.10 kB
  Total+kin.   -29.306     -28.164     -26.842       1.881      -1.928      -0.394
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662         0.018961      0.011350     -0.010232
      0.32492     -4.15455      4.77308        -0.003895     -0.002764      0.000241
      1.21645     -2.36188      4.80456         0.001100      0.002577      0.001305
      0.25863     -1.98177      5.16329        -0.001793      0.000241     -0.005283
      1.42944     -2.43931      3.74009         0.001416     -0.000435      0.000241
      1.95580     -2.67757      5.53679        -0.002492      0.001484      0.002300
     -5.02586     -1.76461      9.71724         0.000697      0.000119     -0.001397
     -4.20411     -3.37859      7.78882         0.000038      0.001503      0.001426
     -3.33760     -0.86525      7.87201         0.004409     -0.002410      0.000621
     -1.75644      0.13194      9.79171         0.003312     -0.002068     -0.005096
     -1.74383      1.34494      2.42577         0.002370      0.001284      0.001783
     -1.71738      1.12234      7.34569         0.001186     -0.003810      0.001509
     -1.04263      1.89666      4.89506         0.001353     -0.000318      0.000741
     -0.78715      3.52100      6.96736         0.000795     -0.001017      0.000869
     -0.73928     -1.33841      7.78506         0.033532     -0.003721     -0.008381
     -0.52657     -1.04451     11.90052         0.002959     -0.001315     -0.002736
     -4.46651      1.93464      9.65242         0.001777      0.002820      0.002818
      0.72540     -3.49356      7.69117        -0.001508      0.015517     -0.003116
      0.84578      5.57066      6.65886        -0.000044     -0.000486     -0.001679
      0.77324      1.10142      3.07490         0.000803     -0.000035      0.000162
      0.88040     -1.86729      9.83241        -0.002418      0.003286     -0.013872
      0.87956      1.42671      6.69255        -0.002719     -0.002146      0.002539
      1.47805     -4.92019      9.80412         0.001853      0.002467     -0.003004
      1.93772     -1.14818      7.53202        -0.237994     -0.149771      0.128588
      1.94915     -0.51382      4.85102        -0.004666      0.001002     -0.006778
     -2.09022      1.05670     12.22517        -0.000923      0.000903     -0.000778
     -5.85307     -1.32821      7.24034        -0.000929     -0.002530     -0.000977
     -1.75005      5.95488      7.16894         0.001416      0.001283      0.000213
      3.38497      1.20157      3.38140         0.000493      0.000794     -0.000273
      3.69554      0.89682      6.61212         0.009673      0.014053     -0.006411
      4.54288      3.39131      6.99062         0.000333      0.006356     -0.002451
     -4.60341     -1.84005      8.14809        -0.003482     -0.000333     -0.001545
     -1.87268     -0.24974      8.20129        -0.012982      0.012505      0.003565
     -1.86761     -0.30549     11.36276        -0.000365     -0.002123      0.003330
     -0.66374      5.03098      6.38562        -0.002461      0.002559     -0.000025
     -0.60652      1.96169      6.47255        -0.001357      0.002789     -0.002134
     -0.56727      1.96822      3.34194        -0.001349      0.001021     -0.003058
      0.73085     -1.93574      8.22386         0.196142      0.104558     -0.092618
      0.75634     -1.94234     11.43889         0.003105      0.001427      0.010706
      0.88212     -4.99706      8.30368         0.001685     -0.006869      0.004678
      2.09081      0.23429      3.39605        -0.001073     -0.002988      0.001577
      4.92836      1.87816      6.46508        -0.006957     -0.006761      0.002632
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26418208 eV

  ML energy  without entropy=     -319.26418208  ML energy(sigma->0) =     -319.26418208

      MLFF:  cpu time      0.0229: real time      0.0233
     LOOP+:  cpu time      0.0229: real time      0.0233
 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:    -14.13274   -13.99418   -13.36513     1.24316    -1.09281    -0.45019
  in kB     -28.14293   -27.86702   -26.61436     2.47554    -2.17614    -0.89647
  external pressure =      -27.54 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.54 kB
  Total+kin.   -28.143     -27.867     -26.614       2.476      -2.176      -0.896
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662        -0.015522     -0.014557      0.008247
      0.32492     -4.15455      4.77308        -0.002754     -0.001868      0.001144
      1.21645     -2.36188      4.80456        -0.001870     -0.000547     -0.002499
      0.25863     -1.98177      5.16329        -0.000002      0.000400     -0.002305
      1.42944     -2.43931      3.74009         0.001954     -0.000631      0.000718
      1.95580     -2.67757      5.53679        -0.003248     -0.000951      0.000502
     -5.02586     -1.76461      9.71724        -0.000211      0.000149     -0.000709
     -4.20411     -3.37859      7.78882        -0.000979      0.000816      0.000676
     -3.33760     -0.86525      7.87201        -0.007054     -0.001661      0.000388
     -1.75644      0.13194      9.79171         0.000111      0.002555      0.003369
     -1.74383      1.34494      2.42577        -0.002412     -0.000921     -0.000092
     -1.71738      1.12234      7.34569         0.000127      0.002344     -0.000567
     -1.04263      1.89666      4.89506         0.000403     -0.000278     -0.002168
     -0.78715      3.52100      6.96736        -0.000006      0.001805      0.001099
     -0.73928     -1.33841      7.78506        -0.033563      0.002958      0.008110
     -0.52657     -1.04451     11.90052         0.001002     -0.000063      0.000517
     -4.46651      1.93464      9.65242         0.000944      0.003428      0.003390
      0.72540     -3.49356      7.69117         0.002954     -0.016573      0.003451
      0.84578      5.57066      6.65886        -0.001209     -0.000746     -0.000200
      0.77324      1.10142      3.07490         0.000491     -0.000955      0.000360
      0.88040     -1.86729      9.83241         0.000729     -0.004122      0.014719
      0.87956      1.42671      6.69255         0.003608      0.003055     -0.001002
      1.47805     -4.92019      9.80412         0.000925     -0.002581      0.005104
      1.91772     -1.14818      7.53202         0.243585      0.156852     -0.136282
      1.94915     -0.51382      4.85102         0.003916      0.000725      0.009399
     -2.09022      1.05670     12.22517         0.001297     -0.001242     -0.000332
     -5.85307     -1.32821      7.24034         0.001812     -0.001220      0.001707
     -1.75005      5.95488      7.16894         0.001638      0.001204      0.001113
      3.38497      1.20157      3.38140        -0.002292     -0.003935      0.001654
      3.69554      0.89682      6.61212        -0.011467     -0.014147      0.005425
      4.54288      3.39131      6.99062        -0.001150     -0.002922     -0.000058
     -4.60341     -1.84005      8.14809         0.000876      0.001857     -0.002210
     -1.87268     -0.24974      8.20129         0.012347     -0.016058     -0.005268
     -1.86761     -0.30549     11.36276         0.001999     -0.002152     -0.002641
     -0.66374      5.03098      6.38562        -0.001956      0.000492     -0.000679
     -0.60652      1.96169      6.47255         0.001336     -0.001666      0.001099
     -0.56727      1.96822      3.34194         0.001806      0.002441      0.000851
      0.73085     -1.93574      8.22386        -0.201649     -0.109675      0.098115
      0.75634     -1.94234     11.43889         0.001501      0.002589     -0.006534
      0.88212     -4.99706      8.30368        -0.003445      0.009154     -0.003891
      2.09081      0.23429      3.39605        -0.000739     -0.000126     -0.002839
      4.92836      1.87816      6.46508         0.006168      0.006772     -0.000884
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26417198 eV

  ML energy  without entropy=     -319.26417198  ML energy(sigma->0) =     -319.26417198

      MLFF:  cpu time      0.0212: real time      0.0215
     LOOP+:  cpu time      0.0212: real time      0.0215
 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:    -14.57750   -13.98685   -13.36841     0.96973    -1.10645    -0.24944
  in kB     -29.02859   -27.85242   -26.62090     1.93105    -2.20331    -0.49671
  external pressure =      -27.83 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.83 kB
  Total+kin.   -29.029     -27.852     -26.621       1.931      -2.203      -0.497
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662         0.014612      0.123554     -0.079429
      0.32492     -4.15455      4.77308        -0.004000     -0.004040      0.000069
      1.21645     -2.36188      4.80456         0.000861      0.007289      0.002018
      0.25863     -1.98177      5.16329        -0.000998      0.000297     -0.004518
      1.42944     -2.43931      3.74009         0.002148     -0.001063      0.000811
      1.95580     -2.67757      5.53679        -0.002356     -0.000201     -0.000205
     -5.02586     -1.76461      9.71724         0.000110      0.000305     -0.001483
     -4.20411     -3.37859      7.78882        -0.000482      0.001761      0.000318
     -3.33760     -0.86525      7.87201        -0.000791     -0.002414      0.000619
     -1.75644      0.13194      9.79171         0.001954     -0.000079     -0.000685
     -1.74383      1.34494      2.42577         0.002708      0.000643      0.001324
     -1.71738      1.12234      7.34569        -0.001867     -0.002602      0.002073
     -1.04263      1.89666      4.89506        -0.001139      0.000304     -0.003476
     -0.78715      3.52100      6.96736        -0.002041      0.003816      0.001581
     -0.73928     -1.33841      7.78506         0.004937     -0.010667     -0.000356
     -0.52657     -1.04451     11.90052         0.002927     -0.000636     -0.002490
     -4.46651      1.93464      9.65242         0.001885      0.003691      0.002847
      0.72540     -3.49356      7.69117         0.017173      0.034706     -0.006191
      0.84578      5.57066      6.65886        -0.000269      0.000368     -0.000891
      0.77324      1.10142      3.07490         0.000842      0.000114     -0.000612
      0.88040     -1.86729      9.83241         0.005177     -0.002954     -0.015826
      0.87956      1.42671      6.69255        -0.014669      0.018649     -0.007076
      1.47805     -4.92019      9.80412         0.002394      0.003436     -0.005840
      1.92772     -1.13818      7.53202        -0.152605     -0.271926      0.179203
      1.94915     -0.51382      4.85102        -0.000580     -0.002514     -0.011677
     -2.09022      1.05670     12.22517        -0.001012      0.004045      0.000391
     -5.85307     -1.32821      7.24034        -0.000443     -0.002411     -0.001354
     -1.75005      5.95488      7.16894         0.001698      0.001112     -0.000322
      3.38497      1.20157      3.38140         0.003266      0.003471     -0.001008
      3.69554      0.89682      6.61212         0.014716      0.011376     -0.006910
      4.54288      3.39131      6.99062         0.000741      0.006046     -0.002407
     -4.60341     -1.84005      8.14809        -0.000807      0.000828     -0.000982
     -1.87268     -0.24974      8.20129        -0.001498      0.002516     -0.001516
     -1.86761     -0.30549     11.36276         0.000676     -0.004573     -0.000921
     -0.66374      5.03098      6.38562        -0.001863     -0.000205     -0.000004
     -0.60652      1.96169      6.47255         0.013522     -0.003322      0.000372
     -0.56727      1.96822      3.34194        -0.000395      0.000552      0.000709
      0.73085     -1.93574      8.22386         0.105867      0.106502     -0.061372
      0.75634     -1.94234     11.43889         0.001809      0.000894      0.009979
      0.88212     -4.99706      8.30368         0.000510     -0.015481      0.007563
      2.09081      0.23429      3.39605        -0.003303     -0.004267      0.003414
      4.92836      1.87816      6.46508        -0.009414     -0.006919      0.004264
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26402541 eV

  ML energy  without entropy=     -319.26402541  ML energy(sigma->0) =     -319.26402541

      MLFF:  cpu time      0.0216: real time      0.0220
     LOOP+:  cpu time      0.0216: real time      0.0220
 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:    -14.27105   -14.15090   -13.47278     1.21532    -0.95631    -0.39807
  in kB     -28.41835   -28.17908   -26.82873     2.42010    -1.90432    -0.79269
  external pressure =      -27.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.81 kB
  Total+kin.   -28.418     -28.179     -26.829       2.420      -1.904      -0.793
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662        -0.009889     -0.120912      0.071869
      0.32492     -4.15455      4.77308        -0.002624     -0.000563      0.001322
      1.21645     -2.36188      4.80456        -0.001634     -0.005227     -0.003244
      0.25863     -1.98177      5.16329        -0.000816      0.000312     -0.003084
      1.42944     -2.43931      3.74009         0.001206      0.000012      0.000165
      1.95580     -2.67757      5.53679        -0.003409      0.000612      0.002981
     -5.02586     -1.76461      9.71724         0.000384     -0.000029     -0.000632
     -4.20411     -3.37859      7.78882        -0.000461      0.000567      0.001778
     -3.33760     -0.86525      7.87201        -0.001823     -0.001654      0.000384
     -1.75644      0.13194      9.79171         0.001485      0.000527     -0.001089
     -1.74383      1.34494      2.42577        -0.002739     -0.000292      0.000381
     -1.71738      1.12234      7.34569         0.003143      0.001092     -0.001108
     -1.04263      1.89666      4.89506         0.002850     -0.000898      0.002008
     -0.78715      3.52100      6.96736         0.002809     -0.002996      0.000392
     -0.73928     -1.33841      7.78506        -0.004184      0.009995     -0.000075
     -0.52657     -1.04451     11.90052         0.001040     -0.000742      0.000269
     -4.46651      1.93464      9.65242         0.000826      0.002535      0.003358
      0.72540     -3.49356      7.69117        -0.016093     -0.036294      0.006518
      0.84578      5.57066      6.65886        -0.000982     -0.001602     -0.000997
      0.77324      1.10142      3.07490         0.000440     -0.001107      0.001128
      0.88040     -1.86729      9.83241        -0.006928      0.002266      0.016622
      0.87956      1.42671      6.69255         0.015280     -0.017438      0.008529
      1.47805     -4.92019      9.80412         0.000399     -0.003558      0.007957
      1.92772     -1.15818      7.53202         0.153991      0.267906     -0.177929
      1.94915     -0.51382      4.85102        -0.000135      0.004170      0.014231
     -2.09022      1.05670     12.22517         0.001394     -0.004407     -0.001510
     -5.85307     -1.32821      7.24034         0.001329     -0.001339      0.002076
     -1.75005      5.95488      7.16894         0.001358      0.001369      0.001650
      3.38497      1.20157      3.38140        -0.005071     -0.006648      0.002377
      3.69554      0.89682      6.61212        -0.016317     -0.011481      0.005954
      4.54288      3.39131      6.99062        -0.001552     -0.002605     -0.000092
     -4.60341     -1.84005      8.14809        -0.001832      0.000672     -0.002760
     -1.87268     -0.24974      8.20129         0.000759     -0.005906     -0.000161
     -1.86761     -0.30549     11.36276         0.000942      0.000319      0.001659
     -0.66374      5.03098      6.38562        -0.002554      0.003229     -0.000687
     -0.60652      1.96169      6.47255        -0.013351      0.004396     -0.001410
     -0.56727      1.96822      3.34194         0.000865      0.002907     -0.002890
      0.73085     -1.93574      8.22386        -0.108619     -0.106230      0.063802
      0.75634     -1.94234     11.43889         0.002769      0.003113     -0.005779
      0.88212     -4.99706      8.30368        -0.002323      0.017863     -0.006801
      2.09081      0.23429      3.39605         0.001502      0.001150     -0.004589
      4.92836      1.87816      6.46508         0.008565      0.006913     -0.002570
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26403732 eV

  ML energy  without entropy=     -319.26403732  ML energy(sigma->0) =     -319.26403732

      MLFF:  cpu time      0.0209: real time      0.0221
     LOOP+:  cpu time      0.0209: real time      0.0221
 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:    -14.29183   -14.14575   -13.45849     1.17400    -1.00018    -0.42190
  in kB     -28.45974   -28.16884   -26.80028     2.33782    -1.99170    -0.84013
  external pressure =      -27.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.81 kB
  Total+kin.   -28.460     -28.169     -26.800       2.338      -1.992      -0.840
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662        -0.007977     -0.079117      0.071629
      0.32492     -4.15455      4.77308        -0.003084     -0.001680      0.001657
      1.21645     -2.36188      4.80456        -0.003687     -0.004386      0.003234
      0.25863     -1.98177      5.16329        -0.000968      0.001119     -0.003768
      1.42944     -2.43931      3.74009         0.002735      0.000358      0.000347
      1.95580     -2.67757      5.53679        -0.001669     -0.000192      0.001859
     -5.02586     -1.76461      9.71724         0.000405      0.000102     -0.000239
     -4.20411     -3.37859      7.78882         0.000056      0.000080      0.001993
     -3.33760     -0.86525      7.87201        -0.001668     -0.001721      0.001030
     -1.75644      0.13194      9.79171         0.000353      0.001402     -0.000433
     -1.74383      1.34494      2.42577        -0.000891     -0.000533      0.000697
     -1.71738      1.12234      7.34569         0.001382      0.000894     -0.000470
     -1.04263      1.89666      4.89506         0.001794     -0.000693      0.000146
     -0.78715      3.52100      6.96736         0.001111     -0.000294      0.001260
     -0.73928     -1.33841      7.78506        -0.006984      0.001279     -0.006964
     -0.52657     -1.04451     11.90052        -0.001143      0.001111      0.002180
     -4.46651      1.93464      9.65242         0.001743      0.003347      0.002822
      0.72540     -3.49356      7.69117        -0.002423     -0.008404     -0.006065
      0.84578      5.57066      6.65886        -0.001581     -0.000744     -0.000389
      0.77324      1.10142      3.07490         0.002209     -0.002612      0.002052
      0.88040     -1.86729      9.83241        -0.016666     -0.012270      0.035206
      0.87956      1.42671      6.69255         0.006386     -0.007981     -0.000621
      1.47805     -4.92019      9.80412         0.000663     -0.002409      0.002432
      1.92772     -1.14818      7.54202         0.132675      0.177787     -0.198074
      1.94915     -0.51382      4.85102        -0.000582     -0.004621      0.024965
     -2.09022      1.05670     12.22517        -0.000355     -0.000707     -0.000434
     -5.85307     -1.32821      7.24034         0.002656     -0.001670      0.003501
     -1.75005      5.95488      7.16894         0.000743      0.001836      0.004211
      3.38497      1.20157      3.38140        -0.003708     -0.004296      0.002184
      3.69554      0.89682      6.61212        -0.009024     -0.007859     -0.000859
      4.54288      3.39131      6.99062        -0.000836     -0.003557      0.001935
     -4.60341     -1.84005      8.14809        -0.003043      0.001547     -0.004426
     -1.87268     -0.24974      8.20129         0.003168     -0.005860     -0.000730
     -1.86761     -0.30549     11.36276         0.003771     -0.003181     -0.000579
     -0.66374      5.03098      6.38562        -0.001025      0.001408     -0.002242
     -0.60652      1.96169      6.47255        -0.005049      0.001374     -0.000274
     -0.56727      1.96822      3.34194        -0.000897      0.003231     -0.002239
      0.73085     -1.93574      8.22386        -0.096069     -0.062461      0.088101
      0.75634     -1.94234     11.43889         0.002471      0.002411     -0.014969
      0.88212     -4.99706      8.30368         0.000550      0.007510     -0.000811
      2.09081      0.23429      3.39605         0.001000      0.004696     -0.008877
      4.92836      1.87816      6.46508         0.003460      0.005757      0.000023
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26438494 eV

  ML energy  without entropy=     -319.26438494  ML energy(sigma->0) =     -319.26438494

      MLFF:  cpu time      0.0210: real time      0.0221
     LOOP+:  cpu time      0.0210: real time      0.0222
 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:    -14.55911   -13.98989   -13.38991     1.01166    -1.05879    -0.22205
  in kB     -28.99198   -27.85847   -26.66371     2.01454    -2.10841    -0.44218
  external pressure =      -27.84 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.84 kB
  Total+kin.   -28.992     -27.858     -26.664       2.015      -2.108      -0.442
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662         0.012189      0.080130     -0.075528
      0.32492     -4.15455      4.77308        -0.003562     -0.002966     -0.000291
      1.21645     -2.36188      4.80456         0.002938      0.006494     -0.004424
      0.25863     -1.98177      5.16329        -0.000818     -0.000498     -0.003819
      1.42944     -2.43931      3.74009         0.000618     -0.001437      0.000618
      1.95580     -2.67757      5.53679        -0.004120      0.000664      0.000882
     -5.02586     -1.76461      9.71724         0.000095      0.000165     -0.001866
     -4.20411     -3.37859      7.78882        -0.000995      0.002241      0.000111
     -3.33760     -0.86525      7.87201        -0.000939     -0.002342     -0.000025
     -1.75644      0.13194      9.79171         0.003088     -0.000946     -0.001349
     -1.74383      1.34494      2.42577         0.000836      0.000879      0.000993
     -1.71738      1.12234      7.34569        -0.000053     -0.002401      0.001422
     -1.04263      1.89666      4.89506        -0.000058      0.000104     -0.001574
     -0.78715      3.52100      6.96736        -0.000315      0.001071      0.000700
     -0.73928     -1.33841      7.78506         0.007664     -0.001995      0.006453
     -0.52657     -1.04451     11.90052         0.005089     -0.002484     -0.004385
     -4.46651      1.93464      9.65242         0.000975      0.002895      0.003390
      0.72540     -3.49356      7.69117         0.003842      0.007443      0.006247
      0.84578      5.57066      6.65886         0.000330     -0.000488     -0.001500
      0.77324      1.10142      3.07490        -0.000955      0.001652     -0.001562
      0.88040     -1.86729      9.83241         0.014642      0.011260     -0.033831
      0.87956      1.42671      6.69255        -0.005569      0.008941      0.002244
      1.47805     -4.92019      9.80412         0.002111      0.002285     -0.000329
      1.92772     -1.14818      7.52202        -0.132148     -0.179300      0.198058
      1.94915     -0.51382      4.85102        -0.000113      0.006425     -0.022900
     -2.09022      1.05670     12.22517         0.000732      0.000385     -0.000670
     -5.85307     -1.32821      7.24034        -0.001760     -0.002086     -0.002761
     -1.75005      5.95488      7.16894         0.002327      0.000637     -0.002913
      3.38497      1.20157      3.38140         0.001964      0.001193     -0.000831
      3.69554      0.89682      6.61212         0.007217      0.007654     -0.000003
      4.54288      3.39131      6.99062         0.000011      0.006946     -0.004431
     -4.60341     -1.84005      8.14809         0.000380     -0.000040      0.000660
     -1.87268     -0.24974      8.20129        -0.003897      0.002434     -0.000939
     -1.86761     -0.30549     11.36276        -0.002105     -0.001112      0.001294
     -0.66374      5.03098      6.38562        -0.003418      0.001667      0.001567
     -0.60652      1.96169      6.47255         0.005095     -0.000270     -0.000771
     -0.56727      1.96822      3.34194         0.001401      0.000218      0.000040
      0.73085     -1.93574      8.22386         0.094655      0.061867     -0.088213
      0.75634     -1.94234     11.43889         0.002109      0.001620      0.019102
      0.88212     -4.99706      8.30368        -0.002356     -0.005290      0.001606
      2.09081      0.23429      3.39605        -0.002847     -0.007898      0.007797
      4.92836      1.87816      6.46508        -0.004279     -0.005719      0.001730
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26439623 eV

  ML energy  without entropy=     -319.26439623  ML energy(sigma->0) =     -319.26439623

      MLFF:  cpu time      0.0207: real time      0.0219
     LOOP+:  cpu time      0.0207: real time      0.0219
 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:    -14.42320   -14.08038   -13.38024     1.10324    -1.03444    -0.33661
  in kB     -28.72134   -28.03866   -26.64446     2.19690    -2.05990    -0.67030
  external pressure =      -27.80 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.80 kB
  Total+kin.   -28.721     -28.039     -26.644       2.197      -2.060      -0.670
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662         0.019598      0.002499      0.002695
      0.32492     -4.15455      4.77308        -0.003960      0.008973      0.001479
      1.21645     -2.36188      4.80456         0.007967     -0.019070     -0.001216
      0.25863     -1.98177      5.16329         0.000043      0.012996     -0.001885
      1.42944     -2.43931      3.74009         0.003665      0.001488     -0.001880
      1.95580     -2.67757      5.53679        -0.002580     -0.001108      0.001821
     -5.02586     -1.76461      9.71724         0.000519     -0.000778     -0.002133
     -4.20411     -3.37859      7.78882         0.000068     -0.000974      0.001051
     -3.33760     -0.86525      7.87201        -0.000965     -0.002029      0.000253
     -1.75644      0.13194      9.79171         0.002078      0.000383     -0.001801
     -1.74383      1.34494      2.42577         0.004373      0.000375      0.003088
     -1.71738      1.12234      7.34569         0.001225     -0.000235     -0.000273
     -1.04263      1.89666      4.89506         0.002001     -0.001576     -0.000893
     -0.78715      3.52100      6.96736         0.000806     -0.001600      0.000767
     -0.73928     -1.33841      7.78506         0.000214      0.000163     -0.001067
     -0.52657     -1.04451     11.90052         0.002632     -0.000783     -0.001331
     -4.46651      1.93464      9.65242         0.003855      0.003076      0.002786
      0.72540     -3.49356      7.69117         0.001693      0.002223     -0.001108
      0.84578      5.57066      6.65886        -0.000035     -0.001177     -0.002029
      0.77324      1.10142      3.07490         0.003101     -0.012605      0.011359
      0.88040     -1.86729      9.83241        -0.000941      0.000262      0.000395
      0.87956      1.42671      6.69255         0.000458     -0.005272     -0.004460
      1.47805     -4.92019      9.80412         0.003580      0.001422      0.001490
      1.92772     -1.14818      7.53202        -0.004918     -0.000091     -0.001099
      1.95915     -0.51382      4.85102        -0.058774     -0.018796      0.007066
     -2.09022      1.05670     12.22517         0.002184     -0.000579     -0.002133
     -5.85307     -1.32821      7.24034         0.000572     -0.001944      0.000300
     -1.75005      5.95488      7.16894        -0.003930     -0.000349     -0.004985
      3.38497      1.20157      3.38140         0.008060      0.012678     -0.011114
      3.69554      0.89682      6.61212         0.006152      0.008547      0.007288
      4.54288      3.39131      6.99062         0.000508      0.004483     -0.000646
     -4.60341     -1.84005      8.14809        -0.001719      0.002287     -0.001082
     -1.87268     -0.24974      8.20129        -0.000952     -0.002608      0.000324
     -1.86761     -0.30549     11.36276        -0.001164     -0.001331      0.002374
     -0.66374      5.03098      6.38562        -0.003650      0.005695      0.002173
     -0.60652      1.96169      6.47255        -0.003436      0.003472      0.001058
     -0.56727      1.96822      3.34194        -0.006222      0.005505     -0.002022
      0.73085     -1.93574      8.22386         0.000971     -0.001117      0.001887
      0.75634     -1.94234     11.43889         0.001955      0.000510      0.002506
      0.88212     -4.99706      8.30368        -0.010217     -0.004343      0.001920
      2.09081      0.23429      3.39605         0.033130      0.005947     -0.010287
      4.92836      1.87816      6.46508        -0.007945     -0.004620     -0.000636
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26508504 eV

  ML energy  without entropy=     -319.26508504  ML energy(sigma->0) =     -319.26508504

      MLFF:  cpu time      0.0194: real time      0.0262
     LOOP+:  cpu time      0.0194: real time      0.0262
 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:    -14.43089   -14.06090   -13.46888     1.07985    -1.02264    -0.30725
  in kB     -28.73663   -27.99987   -26.82096     2.15033    -2.03641    -0.61184
  external pressure =      -27.85 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.85 kB
  Total+kin.   -28.737     -28.000     -26.821       2.150      -2.036      -0.612
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662        -0.016081     -0.005256     -0.005416
      0.32492     -4.15455      4.77308        -0.002596     -0.013516     -0.000095
      1.21645     -2.36188      4.80456        -0.008786      0.021088      0.000022
      0.25863     -1.98177      5.16329        -0.002005     -0.012624     -0.005684
      1.42944     -2.43931      3.74009        -0.000346     -0.002632      0.002785
      1.95580     -2.67757      5.53679        -0.003157      0.001615      0.001015
     -5.02586     -1.76461      9.71724        -0.000030      0.001056      0.000051
     -4.20411     -3.37859      7.78882        -0.001001      0.003269      0.001061
     -3.33760     -0.86525      7.87201        -0.001678     -0.002031      0.000756
     -1.75644      0.13194      9.79171         0.001340      0.000092      0.000048
     -1.74383      1.34494      2.42577        -0.004371     -0.000009     -0.001380
     -1.71738      1.12234      7.34569         0.000091     -0.001243      0.001219
     -1.04263      1.89666      4.89506        -0.000266      0.001023     -0.000556
     -0.78715      3.52100      6.96736        -0.000034      0.002421      0.001210
     -0.73928     -1.33841      7.78506         0.000220     -0.000823      0.000641
     -0.52657     -1.04451     11.90052         0.001314     -0.000586     -0.000864
     -4.46651      1.93464      9.65242        -0.001127      0.003170      0.003411
      0.72540     -3.49356      7.69117        -0.000296     -0.003382      0.001330
      0.84578      5.57066      6.65886        -0.001262     -0.000052      0.000162
      0.77324      1.10142      3.07490        -0.001660      0.011645     -0.010865
      0.88040     -1.86729      9.83241        -0.000786     -0.001043      0.000497
      0.87956      1.42671      6.69255         0.000442      0.006272      0.005975
      1.47805     -4.92019      9.80412        -0.000791     -0.001540      0.000619
      1.92772     -1.14818      7.53202         0.003665      0.000356     -0.000632
      1.93915     -0.51382      4.85102         0.058471      0.021208     -0.005163
     -2.09022      1.05670     12.22517        -0.001812      0.000228      0.001013
     -5.85307     -1.32821      7.24034         0.000325     -0.001804      0.000443
     -1.75005      5.95488      7.16894         0.006914      0.002892      0.006367
      3.38497      1.20157      3.38140        -0.009857     -0.015657      0.012353
      3.69554      0.89682      6.61212        -0.007944     -0.008652     -0.008161
      4.54288      3.39131      6.99062        -0.001324     -0.001068     -0.001838
     -4.60341     -1.84005      8.14809        -0.000921     -0.000773     -0.002684
     -1.87268     -0.24974      8.20129         0.000305     -0.000901     -0.002000
     -1.86761     -0.30549     11.36276         0.002829     -0.002929     -0.001671
     -0.66374      5.03098      6.38562        -0.000685     -0.002710     -0.002922
     -0.60652      1.96169      6.47255         0.003452     -0.002385     -0.002115
     -0.56727      1.96822      3.34194         0.006581     -0.001997     -0.000157
      0.73085     -1.93574      8.22386        -0.000147      0.002116     -0.001546
      0.75634     -1.94234     11.43889         0.002635      0.003506      0.001578
      0.88212     -4.99706      8.30368         0.008480      0.006703     -0.001134
      2.09081      0.23429      3.39605        -0.035233     -0.009669      0.009959
      4.92836      1.87816      6.46508         0.007132      0.004624      0.002368
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26509081 eV

  ML energy  without entropy=     -319.26509081  ML energy(sigma->0) =     -319.26509081

      MLFF:  cpu time      0.0201: real time      0.0236
     LOOP+:  cpu time      0.0201: real time      0.0236
 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:    -14.41761   -14.04146   -13.23240     1.07084    -1.09429    -0.32965
  in kB     -28.71021   -27.96115   -26.35005     2.13239    -2.17909    -0.65643
  external pressure =      -27.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.67 kB
  Total+kin.   -28.710     -27.961     -26.350       2.132      -2.179      -0.656
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662         0.005109      0.030294      0.016905
      0.32492     -4.15455      4.77308         0.006613      0.022782      0.001794
      1.21645     -2.36188      4.80456        -0.029364     -0.052878     -0.002703
      0.25863     -1.98177      5.16329         0.000927      0.013514     -0.002675
      1.42944     -2.43931      3.74009         0.007984      0.013012     -0.003962
      1.95580     -2.67757      5.53679         0.006958      0.013564      0.005946
     -5.02586     -1.76461      9.71724        -0.000132      0.000935     -0.000974
     -4.20411     -3.37859      7.78882        -0.002042      0.005524      0.000409
     -3.33760     -0.86525      7.87201        -0.001627     -0.001760      0.000744
     -1.75644      0.13194      9.79171         0.001267      0.000547     -0.000800
     -1.74383      1.34494      2.42577        -0.000831      0.000818      0.000555
     -1.71738      1.12234      7.34569        -0.002410     -0.001335      0.002329
     -1.04263      1.89666      4.89506        -0.002576      0.001040     -0.000005
     -0.78715      3.52100      6.96736        -0.002646      0.003711      0.003301
     -0.73928     -1.33841      7.78506         0.001056     -0.001003     -0.000809
     -0.52657     -1.04451     11.90052         0.002262     -0.000603     -0.001244
     -4.46651      1.93464      9.65242         0.006346      0.006039      0.002738
      0.72540     -3.49356      7.69117         0.002787      0.003560     -0.003010
      0.84578      5.57066      6.65886        -0.000270     -0.001216     -0.001386
      0.77324      1.10142      3.07490        -0.014366      0.008387     -0.014818
      0.88040     -1.86729      9.83241        -0.000214      0.000331     -0.000134
      0.87956      1.42671      6.69255        -0.009417      0.006584      0.010063
      1.47805     -4.92019      9.80412         0.004714      0.001880      0.000975
      1.92772     -1.14818      7.53202        -0.000488     -0.003203     -0.006350
      1.94915     -0.50382      4.85102        -0.020174     -0.128316      0.056502
     -2.09022      1.05670     12.22517         0.003441     -0.000636     -0.002667
     -5.85307     -1.32821      7.24034         0.000361     -0.001465      0.000384
     -1.75005      5.95488      7.16894         0.000950     -0.004014      0.008223
      3.38497      1.20157      3.38140         0.019405      0.009675     -0.015465
      3.69554      0.89682      6.61212         0.007807      0.002753      0.005962
      4.54288      3.39131      6.99062         0.000269      0.004716     -0.000635
     -4.60341     -1.84005      8.14809        -0.000715     -0.001818     -0.002251
     -1.87268     -0.24974      8.20129         0.000542     -0.000500     -0.002152
     -1.86761     -0.30549     11.36276        -0.000227     -0.001095      0.001972
     -0.66374      5.03098      6.38562        -0.000755      0.001319     -0.000925
     -0.60652      1.96169      6.47255         0.011436     -0.004402     -0.002085
     -0.56727      1.96822      3.34194         0.013184     -0.006645     -0.002129
      0.73085     -1.93574      8.22386        -0.001619     -0.000168      0.004638
      0.75634     -1.94234     11.43889         0.001996      0.000240      0.002456
      0.88212     -4.99706      8.30368        -0.015436     -0.007234      0.002419
      2.09081      0.23429      3.39605         0.006390      0.072880     -0.061915
      4.92836      1.87816      6.46508        -0.006496     -0.005814      0.000778
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26474231 eV

  ML energy  without entropy=     -319.26474231  ML energy(sigma->0) =     -319.26474231

      MLFF:  cpu time      0.0213: real time      0.0216
     LOOP+:  cpu time      0.0213: real time      0.0216
 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:    -14.43442   -14.09984   -13.61043     1.11268    -0.96366    -0.31473
  in kB     -28.74366   -28.07741   -27.10283     2.21571    -1.91897    -0.62674
  external pressure =      -27.97 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.97 kB
  Total+kin.   -28.744     -28.077     -27.103       2.216      -1.919      -0.627
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662        -0.001400     -0.033160     -0.018554
      0.32492     -4.15455      4.77308        -0.013246     -0.027473     -0.000384
      1.21645     -2.36188      4.80456         0.028937      0.055153      0.001427
      0.25863     -1.98177      5.16329        -0.002841     -0.013327     -0.004956
      1.42944     -2.43931      3.74009        -0.004869     -0.014600      0.004962
      1.95580     -2.67757      5.53679        -0.013044     -0.013704     -0.003219
     -5.02586     -1.76461      9.71724         0.000616     -0.000646     -0.001094
     -4.20411     -3.37859      7.78882         0.001107     -0.003225      0.001698
     -3.33760     -0.86525      7.87201        -0.001020     -0.002302      0.000264
     -1.75644      0.13194      9.79171         0.002145     -0.000066     -0.000949
     -1.74383      1.34494      2.42577         0.000815     -0.000466      0.001146
     -1.71738      1.12234      7.34569         0.003713     -0.000146     -0.001383
     -1.04263      1.89666      4.89506         0.004272     -0.001596     -0.001467
     -0.78715      3.52100      6.96736         0.003413     -0.002873     -0.001335
     -0.73928     -1.33841      7.78506        -0.000624      0.000346      0.000370
     -0.52657     -1.04451     11.90052         0.001682     -0.000765     -0.000946
     -4.46651      1.93464      9.65242        -0.003681      0.000164      0.003462
      0.72540     -3.49356      7.69117        -0.001394     -0.004712      0.003239
      0.84578      5.57066      6.65886        -0.001033     -0.000001     -0.000467
      0.77324      1.10142      3.07490         0.015611     -0.009362      0.015240
      0.88040     -1.86729      9.83241        -0.001511     -0.001108      0.001019
      0.87956      1.42671      6.69255         0.010289     -0.005647     -0.008611
      1.47805     -4.92019      9.80412        -0.001949     -0.002033      0.001139
      1.92772     -1.14818      7.53202        -0.000764      0.003487      0.004689
      1.94915     -0.52382      4.85102         0.019835      0.131777     -0.051994
     -2.09022      1.05670     12.22517        -0.003073      0.000287      0.001554
     -5.85307     -1.32821      7.24034         0.000536     -0.002281      0.000360
     -1.75005      5.95488      7.16894         0.002066      0.006644     -0.006837
      3.38497      1.20157      3.38140        -0.021031     -0.012763      0.016704
      3.69554      0.89682      6.61212        -0.009710     -0.003004     -0.007029
      4.54288      3.39131      6.99062        -0.001086     -0.001311     -0.001851
     -4.60341     -1.84005      8.14809        -0.001914      0.003314     -0.001513
     -1.87268     -0.24974      8.20129        -0.001193     -0.002998      0.000482
     -1.86761     -0.30549     11.36276         0.001904     -0.003156     -0.001292
     -0.66374      5.03098      6.38562        -0.003561      0.001602      0.000143
     -0.60652      1.96169      6.47255        -0.011482      0.005591      0.001122
     -0.56727      1.96822      3.34194        -0.012866      0.010232     -0.000119
      0.73085     -1.93574      8.22386         0.002440      0.001129     -0.004286
      0.75634     -1.94234     11.43889         0.002588      0.003773      0.001624
      0.88212     -4.99706      8.30368         0.013725      0.009638     -0.001687
      2.09081      0.23429      3.39605        -0.008122     -0.076277      0.058350
      4.92836      1.87816      6.46508         0.005722      0.005864      0.000977
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26471925 eV

  ML energy  without entropy=     -319.26471925  ML energy(sigma->0) =     -319.26471925

      MLFF:  cpu time      0.0197: real time      0.0317
     LOOP+:  cpu time      0.0197: real time      0.0317
 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:    -14.41936   -14.11019   -13.58529     1.07865    -0.82479    -0.29582
  in kB     -28.71368   -28.09802   -27.05277     2.14795    -1.64243    -0.58908
  external pressure =      -27.95 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.95 kB
  Total+kin.   -28.714     -28.098     -27.053       2.148      -1.642      -0.589
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662         0.007969      0.030021      0.087675
      0.32492     -4.15455      4.77308        -0.003680     -0.003178     -0.003804
      1.21645     -2.36188      4.80456         0.002134      0.009575      0.025532
      0.25863     -1.98177      5.16329        -0.003044     -0.004371     -0.004219
      1.42944     -2.43931      3.74009         0.004150      0.004722     -0.000095
      1.95580     -2.67757      5.53679        -0.005917     -0.006799      0.001392
     -5.02586     -1.76461      9.71724        -0.001203      0.002200      0.005236
     -4.20411     -3.37859      7.78882         0.001092     -0.002590      0.001415
     -3.33760     -0.86525      7.87201        -0.002237     -0.002547      0.001108
     -1.75644      0.13194      9.79171         0.000473      0.000238      0.000334
     -1.74383      1.34494      2.42577         0.007301      0.000214      0.002719
     -1.71738      1.12234      7.34569        -0.001820     -0.000905      0.001092
     -1.04263      1.89666      4.89506         0.001248      0.000093     -0.004766
     -0.78715      3.52100      6.96736        -0.002843      0.008083      0.000874
     -0.73928     -1.33841      7.78506        -0.004263     -0.001020      0.000399
     -0.52657     -1.04451     11.90052         0.001035     -0.000189     -0.000577
     -4.46651      1.93464      9.65242         0.001714      0.003390      0.004069
      0.72540     -3.49356      7.69117        -0.002733     -0.008563      0.000360
      0.84578      5.57066      6.65886        -0.006523      0.000471      0.000401
      0.77324      1.10142      3.07490         0.019098     -0.021579      0.008977
      0.88040     -1.86729      9.83241        -0.003121     -0.001790      0.005770
      0.87956      1.42671      6.69255        -0.011937      0.014755      0.005511
      1.47805     -4.92019      9.80412         0.001062     -0.000551     -0.002540
      1.92772     -1.14818      7.53202        -0.008779     -0.012991      0.023383
      1.94915     -0.51382      4.86102         0.004694      0.050227     -0.375527
     -2.09022      1.05670     12.22517        -0.002891     -0.000548      0.000491
     -5.85307     -1.32821      7.24034         0.001049     -0.001943      0.001276
     -1.75005      5.95488      7.16894        -0.010646      0.016261      0.038199
      3.38497      1.20157      3.38140        -0.017666     -0.016644      0.002711
      3.69554      0.89682      6.61212         0.013507      0.011459      0.002552
      4.54288      3.39131      6.99062         0.000474      0.004184     -0.000656
     -4.60341     -1.84005      8.14809        -0.001255      0.002016     -0.004261
     -1.87268     -0.24974      8.20129         0.002665     -0.001726     -0.002040
     -1.86761     -0.30549     11.36276         0.004726     -0.002294     -0.001224
     -0.66374      5.03098      6.38562         0.013870     -0.014509     -0.011144
     -0.60652      1.96169      6.47255         0.012078     -0.007388      0.002498
     -0.56727      1.96822      3.34194        -0.015308      0.009865      0.003776
      0.73085     -1.93574      8.22386         0.014845      0.012287     -0.007670
      0.75634     -1.94234     11.43889         0.002301      0.001074     -0.000103
      0.88212     -4.99706      8.30368         0.012249      0.009626      0.002378
      2.09081      0.23429      3.39605        -0.013430     -0.072939      0.184947
      4.92836      1.87816      6.46508        -0.010437     -0.005697      0.003548
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26350605 eV

  ML energy  without entropy=     -319.26350605  ML energy(sigma->0) =     -319.26350605

      MLFF:  cpu time      0.0196: real time      0.0243
     LOOP+:  cpu time      0.0196: real time      0.0243
 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:    -14.43353   -14.02432   -13.24264     1.10522    -1.23611    -0.34858
  in kB     -28.74190   -27.92702   -26.37045     2.20086    -2.46151    -0.69414
  external pressure =      -27.68 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.68 kB
  Total+kin.   -28.742     -27.927     -26.370       2.201      -2.462      -0.694
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662        -0.003584     -0.029451     -0.084089
      0.32492     -4.15455      4.77308        -0.002886     -0.001242      0.005202
      1.21645     -2.36188      4.80456        -0.003341     -0.008634     -0.026418
      0.25863     -1.98177      5.16329         0.001622      0.005381     -0.003546
      1.42944     -2.43931      3.74009        -0.000692     -0.005529      0.001181
      1.95580     -2.67757      5.53679         0.000199      0.007744      0.001136
     -5.02586     -1.76461      9.71724         0.001691     -0.001922     -0.007329
     -4.20411     -3.37859      7.78882        -0.002027      0.004894      0.000682
     -3.33760     -0.86525      7.87201        -0.000410     -0.001512     -0.000106
     -1.75644      0.13194      9.79171         0.002934      0.000245     -0.002078
     -1.74383      1.34494      2.42577        -0.007300      0.000142     -0.001018
     -1.71738      1.12234      7.34569         0.003095     -0.000576     -0.000140
     -1.04263      1.89666      4.89506         0.000442     -0.000662      0.003291
     -0.78715      3.52100      6.96736         0.003584     -0.007231      0.001132
     -0.73928     -1.33841      7.78506         0.004647      0.000352     -0.000863
     -0.52657     -1.04451     11.90052         0.002907     -0.001177     -0.001604
     -4.46651      1.93464      9.65242         0.001034      0.002854      0.002135
      0.72540     -3.49356      7.69117         0.004119      0.007361     -0.000162
      0.84578      5.57066      6.65886         0.005263     -0.001698     -0.002267
      0.77324      1.10142      3.07490        -0.017998      0.020810     -0.008499
      0.88040     -1.86729      9.83241         0.001367      0.000977     -0.004822
      0.87956      1.42671      6.69255         0.012670     -0.013671     -0.004068
      1.47805     -4.92019      9.80412         0.001757      0.000434      0.004634
      1.92772     -1.14818      7.53202         0.007399      0.012924     -0.024484
      1.94915     -0.51382      4.84102        -0.007546     -0.058311      0.382380
     -2.09022      1.05670     12.22517         0.003260      0.000195     -0.001602
     -5.85307     -1.32821      7.24034        -0.000151     -0.001806     -0.000528
     -1.75005      5.95488      7.16894         0.013906     -0.013962     -0.037623
      3.38497      1.20157      3.38140         0.016025      0.013609     -0.001359
      3.69554      0.89682      6.61212        -0.015243     -0.011621     -0.003597
      4.54288      3.39131      6.99062        -0.001283     -0.000760     -0.001818
     -4.60341     -1.84005      8.14809        -0.001383     -0.000505      0.000522
     -1.87268     -0.24974      8.20129        -0.003282     -0.001788      0.000362
     -1.86761     -0.30549     11.36276        -0.003085     -0.001982      0.001921
     -0.66374      5.03098      6.38562        -0.018322      0.017613      0.010456
     -0.60652      1.96169      6.47255        -0.011952      0.008479     -0.003498
     -0.56727      1.96822      3.34194         0.015740     -0.006363     -0.005983
      0.73085     -1.93574      8.22386        -0.013821     -0.011127      0.007945
      0.75634     -1.94234     11.43889         0.002290      0.002953      0.004157
      0.88212     -4.99706      8.30368        -0.014010     -0.007240     -0.001608
      2.09081      0.23429      3.39605         0.012797      0.076124     -0.196229
      4.92836      1.87816      6.46508         0.009568      0.005677     -0.001799
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26346673 eV

  ML energy  without entropy=     -319.26346673  ML energy(sigma->0) =     -319.26346673

      MLFF:  cpu time      0.0211: real time      0.0214
     LOOP+:  cpu time      0.0211: real time      0.0214
 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:    -14.57226   -14.08943   -13.49188     1.14936    -1.07419    -0.22001
  in kB     -29.01815   -28.05668   -26.86676     2.28876    -2.13906    -0.43811
  external pressure =      -27.98 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.98 kB
  Total+kin.   -29.018     -28.057     -26.867       2.289      -2.139      -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)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662         0.001054     -0.001336      0.000968
      0.32492     -4.15455      4.77308        -0.001625     -0.003252      0.000125
      1.21645     -2.36188      4.80456        -0.000244      0.000421      0.000168
      0.25863     -1.98177      5.16329        -0.001006      0.000627     -0.004016
      1.42944     -2.43931      3.74009         0.001522     -0.000532      0.000083
      1.95580     -2.67757      5.53679        -0.002582      0.000438      0.001339
     -5.02586     -1.76461      9.71724         0.000837      0.000255      0.000816
     -4.20411     -3.37859      7.78882         0.000197      0.000713      0.001579
     -3.33760     -0.86525      7.87201        -0.001812     -0.002709     -0.000223
     -1.75644      0.13194      9.79171        -0.003020     -0.003227     -0.014096
     -1.74383      1.34494      2.42577        -0.000416      0.000499     -0.000094
     -1.71738      1.12234      7.34569         0.000506     -0.000275     -0.000245
     -1.04263      1.89666      4.89506         0.001510     -0.000164     -0.001042
     -0.78715      3.52100      6.96736         0.000831      0.002255      0.000928
     -0.73928     -1.33841      7.78506         0.001966     -0.002806     -0.001220
     -0.52657     -1.04451     11.90052         0.017360     -0.025447     -0.007339
     -4.46651      1.93464      9.65242        -0.000382      0.002245      0.003226
      0.72540     -3.49356      7.69117        -0.000097     -0.017218     -0.003657
      0.84578      5.57066      6.65886        -0.003273      0.008391      0.003346
      0.77324      1.10142      3.07490         0.005502     -0.000987      0.000741
      0.88040     -1.86729      9.83241         0.000549     -0.002804     -0.004784
      0.87956      1.42671      6.69255         0.000848      0.000441      0.000026
      1.47805     -4.92019      9.80412        -0.002072     -0.001469     -0.005043
      1.92772     -1.14818      7.53202        -0.001756     -0.001094     -0.001383
      1.94915     -0.51382      4.85102         0.001635      0.004113     -0.001832
     -2.08022      1.05670     12.22517        -0.164627      0.121298      0.122754
     -5.85307     -1.32821      7.24034         0.003812     -0.002833      0.001415
     -1.75005      5.95488      7.16894         0.002500      0.003473      0.002160
      3.38497      1.20157      3.38140         0.030764      0.001553     -0.013913
      3.69554      0.89682      6.61212        -0.000577     -0.000043     -0.001498
      4.54288      3.39131      6.99062         0.001367     -0.003200     -0.001942
     -4.60341     -1.84005      8.14809        -0.002981      0.001402     -0.004305
     -1.87268     -0.24974      8.20129        -0.000582     -0.000311      0.003839
     -1.86761     -0.30549     11.36276         0.034501     -0.023028     -0.011783
     -0.66374      5.03098      6.38562        -0.005212     -0.000499     -0.002379
     -0.60652      1.96169      6.47255        -0.000222     -0.001030     -0.000072
     -0.56727      1.96822      3.34194        -0.001888      0.002806     -0.000704
      0.73085     -1.93574      8.22386         0.001686      0.008073      0.004036
      0.75634     -1.94234     11.43889        -0.008023      0.009777      0.005950
      0.88212     -4.99706      8.30368         0.108180     -0.063512     -0.076634
      2.09081      0.23429      3.39605        -0.013457     -0.011785     -0.000719
      4.92836      1.87816      6.46508        -0.001271      0.000783      0.005425
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26455636 eV

  ML energy  without entropy=     -319.26455636  ML energy(sigma->0) =     -319.26455636

      MLFF:  cpu time      0.0204: real time      0.0239
     LOOP+:  cpu time      0.0204: real time      0.0239
 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:    -14.28110   -14.04965   -13.35212     1.03228    -0.98039    -0.42582
  in kB     -28.43836   -27.97746   -26.58845     2.05561    -1.95227    -0.84794
  external pressure =      -27.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.67 kB
  Total+kin.   -28.438     -27.977     -26.588       2.056      -1.952      -0.848
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662         0.002626     -0.001187     -0.003378
      0.32492     -4.15455      4.77308        -0.005048     -0.001396      0.001260
      1.21645     -2.36188      4.80456        -0.000484      0.001674     -0.001327
      0.25863     -1.98177      5.16329        -0.000794     -0.000011     -0.003584
      1.42944     -2.43931      3.74009         0.001833     -0.000555      0.000874
      1.95580     -2.67757      5.53679        -0.003185      0.000053      0.001446
     -5.02586     -1.76461      9.71724        -0.000326      0.000017     -0.002914
     -4.20411     -3.37859      7.78882        -0.001136      0.001607      0.000526
     -3.33760     -0.86525      7.87201        -0.000818     -0.001343      0.001243
     -1.75644      0.13194      9.79171         0.006368      0.003717      0.012433
     -1.74383      1.34494      2.42577         0.000364     -0.000131      0.001768
     -1.71738      1.12234      7.34569         0.000788     -0.001214      0.001205
     -1.04263      1.89666      4.89506         0.000206     -0.000414     -0.000405
     -0.78715      3.52100      6.96736        -0.000043     -0.001437      0.001035
     -0.73928     -1.33841      7.78506        -0.001544      0.002139      0.000790
     -0.52657     -1.04451     11.90052        -0.013355      0.023817      0.005107
     -4.46651      1.93464      9.65242         0.003122      0.004003      0.002971
      0.72540     -3.49356      7.69117         0.001500      0.016128      0.003905
      0.84578      5.57066      6.65886         0.002130     -0.009589     -0.005210
      0.77324      1.10142      3.07490        -0.004228      0.000017     -0.000227
      0.88040     -1.86729      9.83241        -0.002304      0.002026      0.005715
      0.87956      1.42671      6.69255        -0.000050      0.000575      0.001500
      1.47805     -4.92019      9.80412         0.004929      0.001323      0.007120
      1.92772     -1.14818      7.53202         0.000464      0.001312     -0.000297
      1.94915     -0.51382      4.85102        -0.002360     -0.002401      0.004319
     -2.10022      1.05670     12.22517         0.167973     -0.125649     -0.128277
     -5.85307     -1.32821      7.24034        -0.002941     -0.000921     -0.000675
     -1.75005      5.95488      7.16894         0.000573     -0.001003     -0.000863
      3.38497      1.20157      3.38140        -0.033105     -0.004666      0.015573
      3.69554      0.89682      6.61212        -0.001229     -0.000132      0.000561
      4.54288      3.39131      6.99062        -0.002175      0.006599     -0.000564
     -4.60341     -1.84005      8.14809         0.000330      0.000102      0.000535
     -1.87268     -0.24974      8.20129        -0.000046     -0.003211     -0.005613
     -1.86761     -0.30549     11.36276        -0.033207      0.019479      0.012830
     -0.66374      5.03098      6.38562         0.000693      0.003537      0.001690
     -0.60652      1.96169      6.47255         0.000304      0.002113     -0.000975
     -0.56727      1.96822      3.34194         0.002390      0.000638     -0.001489
      0.73085     -1.93574      8.22386        -0.000759     -0.006986     -0.003730
      0.75634     -1.94234     11.43889         0.012634     -0.005745     -0.001869
      0.88212     -4.99706      8.30368        -0.112149      0.069249      0.081105
      2.09081      0.23429      3.39605         0.011643      0.008662     -0.000479
      4.92836      1.87816      6.46508         0.000416     -0.000794     -0.003632
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26454263 eV

  ML energy  without entropy=     -319.26454263  ML energy(sigma->0) =     -319.26454263

      MLFF:  cpu time      0.0208: real time      0.0224
     LOOP+:  cpu time      0.0208: real time      0.0224
 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:    -14.34862   -14.28836   -13.44181     1.02807    -1.11286    -0.38819
  in kB     -28.57282   -28.45283   -26.76706     2.04722    -2.21607    -0.77301
  external pressure =      -27.93 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.93 kB
  Total+kin.   -28.573     -28.453     -26.767       2.047      -2.216      -0.773
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662         0.001741     -0.002785      0.000146
      0.32492     -4.15455      4.77308        -0.002969      0.000047      0.002119
      1.21645     -2.36188      4.80456        -0.001070     -0.000000      0.000149
      0.25863     -1.98177      5.16329        -0.000672     -0.000184     -0.004097
      1.42944     -2.43931      3.74009         0.001073     -0.000493      0.001222
      1.95580     -2.67757      5.53679        -0.002895     -0.000156      0.001665
     -5.02586     -1.76461      9.71724         0.003002      0.000681      0.002368
     -4.20411     -3.37859      7.78882        -0.000534      0.001862      0.001818
     -3.33760     -0.86525      7.87201        -0.000593     -0.001269      0.002319
     -1.75644      0.13194      9.79171         0.000686      0.000717      0.019286
     -1.74383      1.34494      2.42577         0.000827     -0.000381      0.003014
     -1.71738      1.12234      7.34569         0.000745     -0.001743      0.002093
     -1.04263      1.89666      4.89506         0.001051      0.000109     -0.000233
     -0.78715      3.52100      6.96736         0.003131      0.004582      0.000294
     -0.73928     -1.33841      7.78506        -0.004254      0.005371      0.001567
     -0.52657     -1.04451     11.90052        -0.022675      0.021458      0.006366
     -4.46651      1.93464      9.65242         0.001484      0.002608      0.002895
      0.72540     -3.49356      7.69117        -0.015359      0.036722      0.008566
      0.84578      5.57066      6.65886         0.022270      0.026357      0.010846
      0.77324      1.10142      3.07490         0.000067     -0.000700      0.000149
      0.88040     -1.86729      9.83241        -0.003323      0.003593      0.009214
      0.87956      1.42671      6.69255         0.000028      0.001532      0.000745
      1.47805     -4.92019      9.80412        -0.002615      0.000177      0.022572
      1.92772     -1.14818      7.53202         0.000428      0.004343     -0.001392
      1.94915     -0.51382      4.85102        -0.000751      0.000410      0.000856
     -2.09022      1.06670     12.22517         0.124049     -0.322830     -0.214014
     -5.85307     -1.32821      7.24034        -0.003899     -0.001579      0.000207
     -1.75005      5.95488      7.16894         0.004375     -0.000958     -0.001195
      3.38497      1.20157      3.38140        -0.010382     -0.010949      0.002810
      3.69554      0.89682      6.61212        -0.002330     -0.000549      0.001072
      4.54288      3.39131      6.99062        -0.003179      0.008281      0.000625
     -4.60341     -1.84005      8.14809        -0.000444     -0.000414     -0.003800
     -1.87268     -0.24974      8.20129         0.000441     -0.004106     -0.010513
     -1.86761     -0.30549     11.36276        -0.022326      0.170002      0.089116
     -0.66374      5.03098      6.38562        -0.020075     -0.002610     -0.002109
     -0.60652      1.96169      6.47255         0.000023     -0.001633     -0.001336
     -0.56727      1.96822      3.34194        -0.000252      0.001591     -0.002098
      0.73085     -1.93574      8.22386         0.000708     -0.017326     -0.006651
      0.75634     -1.94234     11.43889         0.016909     -0.007138     -0.004556
      0.88212     -4.99706      8.30368        -0.066549      0.084903      0.064820
      2.09081      0.23429      3.39605         0.001717      0.002871      0.001217
      4.92836      1.87816      6.46508         0.002391     -0.000415     -0.008144
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26375935 eV

  ML energy  without entropy=     -319.26375935  ML energy(sigma->0) =     -319.26375935

      MLFF:  cpu time      0.0195: real time      0.0290
     LOOP+:  cpu time      0.0195: real time      0.0290
 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:    -14.50104   -13.84498   -13.39677     1.15159    -0.93612    -0.25980
  in kB     -28.87633   -27.56990   -26.67736     2.29320    -1.86413    -0.51735
  external pressure =      -27.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.71 kB
  Total+kin.   -28.876     -27.570     -26.677       2.293      -1.864      -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)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662         0.001924      0.000233     -0.002509
      0.32492     -4.15455      4.77308        -0.003684     -0.004665     -0.000749
      1.21645     -2.36188      4.80456         0.000326      0.002079     -0.001307
      0.25863     -1.98177      5.16329        -0.001121      0.000804     -0.003516
      1.42944     -2.43931      3.74009         0.002278     -0.000579     -0.000268
      1.95580     -2.67757      5.53679        -0.002860      0.000639      0.001112
     -5.02586     -1.76461      9.71724        -0.002524     -0.000417     -0.004493
     -4.20411     -3.37859      7.78882        -0.000404      0.000454      0.000287
     -3.33760     -0.86525      7.87201        -0.002049     -0.002785     -0.001316
     -1.75644      0.13194      9.79171         0.002733     -0.000153     -0.020994
     -1.74383      1.34494      2.42577        -0.000868      0.000745     -0.001339
     -1.71738      1.12234      7.34569         0.000548      0.000252     -0.001127
     -1.04263      1.89666      4.89506         0.000675     -0.000694     -0.001221
     -0.78715      3.52100      6.96736        -0.002344     -0.003777      0.001668
     -0.73928     -1.33841      7.78506         0.004666     -0.006001     -0.001996
     -0.52657     -1.04451     11.90052         0.026991     -0.023137     -0.008640
     -4.46651      1.93464      9.65242         0.001223      0.003628      0.003294
      0.72540     -3.49356      7.69117         0.016447     -0.037387     -0.008237
      0.84578      5.57066      6.65886        -0.023776     -0.027947     -0.012902
      0.77324      1.10142      3.07490         0.001240     -0.000276      0.000358
      0.88040     -1.86729      9.83241         0.001619     -0.004402     -0.008303
      0.87956      1.42671      6.69255         0.000772     -0.000507      0.000773
      1.47805     -4.92019      9.80412         0.005413     -0.000416     -0.020442
      1.92772     -1.14818      7.53202        -0.001716     -0.004109     -0.000300
      1.94915     -0.51382      4.85102         0.000056      0.001333      0.001600
     -2.09022      1.04670     12.22517        -0.122916      0.330416      0.217400
     -5.85307     -1.32821      7.24034         0.004787     -0.002172      0.000542
     -1.75005      5.95488      7.16894        -0.001318      0.003463      0.002511
      3.38497      1.20157      3.38140         0.008817      0.007749     -0.001509
      3.69554      0.89682      6.61212         0.000518      0.000371     -0.002024
      4.54288      3.39131      6.99062         0.002365     -0.004875     -0.003117
     -4.60341     -1.84005      8.14809        -0.002200      0.001923      0.000047
     -1.87268     -0.24974      8.20129        -0.001042      0.000580      0.008769
     -1.86761     -0.30549     11.36276         0.025874     -0.182993     -0.095420
     -0.66374      5.03098      6.38562         0.015689      0.005672      0.001422
     -0.60652      1.96169      6.47255         0.000055      0.002733      0.000301
     -0.56727      1.96822      3.34194         0.000728      0.001869     -0.000091
      0.73085     -1.93574      8.22386         0.000183      0.018299      0.006934
      0.75634     -1.94234     11.43889        -0.012330      0.011185      0.008605
      0.88212     -4.99706      8.30368         0.062094     -0.081454     -0.061319
      2.09081      0.23429      3.39605        -0.003617     -0.006094     -0.002422
      4.92836      1.87816      6.46508        -0.003250      0.000415      0.009937
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26373642 eV

  ML energy  without entropy=     -319.26373642  ML energy(sigma->0) =     -319.26373642

      MLFF:  cpu time      0.0214: real time      0.0224
     LOOP+:  cpu time      0.0214: real time      0.0224
 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:    -14.31558   -14.17605   -13.40482     1.02887    -1.05955    -0.40724
  in kB     -28.50703   -28.22918   -26.69340     2.04881    -2.10991    -0.81095
  external pressure =      -27.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.81 kB
  Total+kin.   -28.507     -28.229     -26.693       2.049      -2.110      -0.811
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662         0.003508     -0.000881     -0.002038
      0.32492     -4.15455      4.77308        -0.003593     -0.003357      0.000814
      1.21645     -2.36188      4.80456         0.000557      0.003393     -0.000143
      0.25863     -1.98177      5.16329        -0.000998      0.000790     -0.003482
      1.42944     -2.43931      3.74009         0.001889     -0.000366      0.000263
      1.95580     -2.67757      5.53679        -0.002871      0.000420      0.001373
     -5.02586     -1.76461      9.71724         0.001735      0.000909      0.000027
     -4.20411     -3.37859      7.78882        -0.000175      0.002162      0.001732
     -3.33760     -0.86525      7.87201         0.001646     -0.000136      0.003429
     -1.75644      0.13194      9.79171        -0.002545      0.016079      0.036335
     -1.74383      1.34494      2.42577         0.002178     -0.000422      0.005034
     -1.71738      1.12234      7.34569        -0.000363     -0.002369      0.004178
     -1.04263      1.89666      4.89506         0.000835     -0.000228      0.000075
     -0.78715      3.52100      6.96736         0.001345      0.001423      0.000974
     -0.73928     -1.33841      7.78506        -0.003140      0.003698      0.003087
     -0.52657     -1.04451     11.90052        -0.006021      0.008565     -0.004970
     -4.46651      1.93464      9.65242         0.000578      0.002302      0.003078
      0.72540     -3.49356      7.69117        -0.003792      0.010728     -0.004881
      0.84578      5.57066      6.65886         0.007972      0.011713     -0.003731
      0.77324      1.10142      3.07490        -0.001242     -0.000562      0.000138
      0.88040     -1.86729      9.83241        -0.002249      0.001968      0.002048
      0.87956      1.42671      6.69255        -0.000653      0.000737      0.001350
      1.47805     -4.92019      9.80412        -0.008501      0.011669      0.035184
      1.92772     -1.14818      7.53202        -0.000869      0.001052     -0.000719
      1.94915     -0.51382      4.85102        -0.001923     -0.001240      0.002277
     -2.09022      1.05670     12.23517         0.127234     -0.215510     -0.235572
     -5.85307     -1.32821      7.24034        -0.000479     -0.001100      0.000651
     -1.75005      5.95488      7.16894         0.002633     -0.000716     -0.001097
      3.38497      1.20157      3.38140        -0.020576     -0.004136      0.000290
      3.69554      0.89682      6.61212        -0.004423     -0.002069      0.002354
      4.54288      3.39131      6.99062        -0.002622      0.006812      0.002631
     -4.60341     -1.84005      8.14809        -0.002864     -0.001104     -0.003060
     -1.87268     -0.24974      8.20129        -0.001682     -0.004396     -0.017359
     -1.86761     -0.30549     11.36276        -0.014042      0.090870      0.088147
     -0.66374      5.03098      6.38562        -0.009859      0.000020     -0.000343
     -0.60652      1.96169      6.47255         0.001530      0.001051     -0.002704
     -0.56727      1.96822      3.34194        -0.000950      0.000634     -0.003411
      0.73085     -1.93574      8.22386         0.002566     -0.007579     -0.001629
      0.75634     -1.94234     11.43889         0.007781     -0.003916      0.000246
      0.88212     -4.99706      8.30368        -0.078251      0.065645      0.105471
      2.09081      0.23429      3.39605         0.006099      0.005354      0.000343
      4.92836      1.87816      6.46508         0.004598      0.002091     -0.016390
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26420114 eV

  ML energy  without entropy=     -319.26420114  ML energy(sigma->0) =     -319.26420114

      MLFF:  cpu time      0.0219: real time      0.0223
     LOOP+:  cpu time      0.0219: real time      0.0223
 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:    -14.53399   -13.95750   -13.44206     1.14986    -0.99403    -0.23907
  in kB     -28.94195   -27.79396   -26.76755     2.28975    -1.97944    -0.47606
  external pressure =      -27.83 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.83 kB
  Total+kin.   -28.942     -27.794     -26.768       2.290      -1.979      -0.476
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662         0.000193     -0.001632     -0.000350
      0.32492     -4.15455      4.77308        -0.003082     -0.001306      0.000576
      1.21645     -2.36188      4.80456        -0.001305     -0.001318     -0.001019
      0.25863     -1.98177      5.16329        -0.000798     -0.000169     -0.004124
      1.42944     -2.43931      3.74009         0.001468     -0.000711      0.000686
      1.95580     -2.67757      5.53679        -0.002886      0.000071      0.001417
     -5.02586     -1.76461      9.71724        -0.001234     -0.000637     -0.002122
     -4.20411     -3.37859      7.78882        -0.000764      0.000156      0.000374
     -3.33760     -0.86525      7.87201        -0.004302     -0.003930     -0.002432
     -1.75644      0.13194      9.79171         0.006091     -0.015897     -0.038741
     -1.74383      1.34494      2.42577        -0.002204      0.000793     -0.003340
     -1.71738      1.12234      7.34569         0.001671      0.000884     -0.003236
     -1.04263      1.89666      4.89506         0.000894     -0.000347     -0.001524
     -0.78715      3.52100      6.96736        -0.000557     -0.000597      0.000991
     -0.73928     -1.33841      7.78506         0.003581     -0.004377     -0.003533
     -0.52657     -1.04451     11.90052         0.009875     -0.009846      0.002868
     -4.46651      1.93464      9.65242         0.002166      0.003945      0.003111
      0.72540     -3.49356      7.69117         0.005228     -0.012031      0.005023
      0.84578      5.57066      6.65886        -0.009157     -0.012878      0.001968
      0.77324      1.10142      3.07490         0.002549     -0.000415      0.000369
      0.88040     -1.86729      9.83241         0.000522     -0.002752     -0.001128
      0.87956      1.42671      6.69255         0.001453      0.000282      0.000170
      1.47805     -4.92019      9.80412         0.011169     -0.011526     -0.032460
      1.92772     -1.14818      7.53202        -0.000423     -0.000849     -0.000956
      1.94915     -0.51382      4.85102         0.001223      0.002981      0.000183
     -2.09022      1.05670     12.21517        -0.123804      0.215853      0.233453
     -5.85307     -1.32821      7.24034         0.001350     -0.002647      0.000085
     -1.75005      5.95488      7.16894         0.000446      0.003208      0.002402
      3.38497      1.20157      3.38140         0.018770      0.000999      0.000976
      3.69554      0.89682      6.61212         0.002581      0.001870     -0.003279
      4.54288      3.39131      6.99062         0.001797     -0.003367     -0.005103
     -4.60341     -1.84005      8.14809         0.000258      0.002630     -0.000696
     -1.87268     -0.24974      8.20129         0.001070      0.000892      0.015735
     -1.86761     -0.30549     11.36276         0.016418     -0.099162     -0.088555
     -0.66374      5.03098      6.38562         0.005369      0.003016     -0.000349
     -0.60652      1.96169      6.47255        -0.001467      0.000005      0.001680
     -0.56727      1.96822      3.34194         0.001398      0.002819      0.001197
      0.73085     -1.93574      8.22386        -0.001690      0.008698      0.001931
      0.75634     -1.94234     11.43889        -0.003133      0.007876      0.003810
      0.88212     -4.99706      8.30368         0.072654     -0.059975     -0.102527
      2.09081      0.23429      3.39605        -0.007966     -0.008532     -0.001547
      4.92836      1.87816      6.46508        -0.005420     -0.002079      0.018016
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26421563 eV

  ML energy  without entropy=     -319.26421563  ML energy(sigma->0) =     -319.26421563

      MLFF:  cpu time      0.0240: real time      0.0333
     LOOP+:  cpu time      0.0240: real time      0.0333
 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:    -14.46185   -14.08680   -13.37528     0.86889    -1.14590    -0.28599
  in kB     -28.79829   -28.05145   -26.63458     1.73025    -2.28187    -0.56950
  external pressure =      -27.83 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.83 kB
  Total+kin.   -28.798     -28.051     -26.635       1.730      -2.282      -0.570
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662         0.001580     -0.001518     -0.001676
      0.32492     -4.15455      4.77308        -0.003706     -0.002343      0.000541
      1.21645     -2.36188      4.80456        -0.000586      0.000843     -0.000859
      0.25863     -1.98177      5.16329        -0.000877      0.000230     -0.003943
      1.42944     -2.43931      3.74009         0.001740     -0.000641      0.000401
      1.95580     -2.67757      5.53679        -0.002949      0.000188      0.001290
     -5.02586     -1.76461      9.71724         0.000484     -0.003223      0.020056
     -4.20411     -3.37859      7.78882         0.006649     -0.027198      0.009539
     -3.33760     -0.86525      7.87201         0.039521      0.010007      0.013366
     -1.75644      0.13194      9.79171         0.007278      0.000022      0.008966
     -1.74383      1.34494      2.42577        -0.004264      0.000011     -0.001011
     -1.71738      1.12234      7.34569         0.003716      0.002793     -0.000559
     -1.04263      1.89666      4.89506        -0.000038     -0.002222      0.001542
     -0.78715      3.52100      6.96736         0.001034     -0.000490      0.002896
     -0.73928     -1.33841      7.78506         0.008339     -0.002486      0.001899
     -0.52657     -1.04451     11.90052         0.042430     -0.010686      0.007748
     -4.46651      1.93464      9.65242         0.001827      0.003995      0.003271
      0.72540     -3.49356      7.69117         0.001434      0.000718      0.002422
      0.84578      5.57066      6.65886         0.008254      0.001076      0.001742
      0.77324      1.10142      3.07490         0.002180     -0.004059      0.000453
      0.88040     -1.86729      9.83241         0.002961      0.003960      0.024678
      0.87956      1.42671      6.69255         0.001300      0.000401      0.001183
      1.47805     -4.92019      9.80412         0.000209      0.001472      0.003008
      1.92772     -1.14818      7.53202        -0.002012     -0.000774      0.001367
      1.94915     -0.51382      4.85102        -0.000233      0.000777      0.001835
     -2.09022      1.05670     12.22517         0.003566     -0.004520     -0.001465
     -5.84307     -1.32821      7.24034        -0.408452     -0.014312     -0.223522
     -1.75005      5.95488      7.16894         0.000777      0.001956      0.002745
      3.38497      1.20157      3.38140         0.000095     -0.001459      0.001002
      3.69554      0.89682      6.61212         0.000291      0.003433     -0.000089
      4.54288      3.39131      6.99062         0.004114      0.030630      0.004067
     -4.60341     -1.84005      8.14809         0.157035     -0.052614      0.091414
     -1.87268     -0.24974      8.20129        -0.019539     -0.010533     -0.006480
     -1.86761     -0.30549     11.36276        -0.017858      0.009060     -0.008462
     -0.66374      5.03098      6.38562        -0.005371      0.000973     -0.010443
     -0.60652      1.96169      6.47255        -0.001971     -0.000077     -0.001007
     -0.56727      1.96822      3.34194         0.005550      0.016227     -0.003243
      0.73085     -1.93574      8.22386        -0.001011      0.001603     -0.012079
      0.75634     -1.94234     11.43889         0.165416      0.061755      0.070615
      0.88212     -4.99706      8.30368        -0.002721      0.001484     -0.000006
      2.09081      0.23429      3.39605        -0.001842     -0.001051     -0.001616
      4.92836      1.87816      6.46508         0.005650     -0.013408     -0.001585
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26333960 eV

  ML energy  without entropy=     -319.26333960  ML energy(sigma->0) =     -319.26333960

      MLFF:  cpu time      0.0208: real time      0.0221
     LOOP+:  cpu time      0.0208: real time      0.0221
 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:    -14.37757   -14.04961   -13.46226     1.31583    -0.91118    -0.34607
  in kB     -28.63047   -27.97740   -26.80778     2.62026    -1.81445    -0.68914
  external pressure =      -27.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.81 kB
  Total+kin.   -28.630     -27.977     -26.808       2.620      -1.814      -0.689
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662         0.002097     -0.001009     -0.000716
      0.32492     -4.15455      4.77308        -0.002943     -0.002293      0.000838
      1.21645     -2.36188      4.80456        -0.000151      0.001245     -0.000303
      0.25863     -1.98177      5.16329        -0.000919      0.000391     -0.003664
      1.42944     -2.43931      3.74009         0.001617     -0.000437      0.000552
      1.95580     -2.67757      5.53679        -0.002814      0.000303      0.001492
     -5.02586     -1.76461      9.71724        -0.000115      0.003498     -0.022263
     -4.20411     -3.37859      7.78882        -0.007662      0.029418     -0.007390
     -3.33760     -0.86525      7.87201        -0.041463     -0.013865     -0.012163
     -1.75644      0.13194      9.79171        -0.003861      0.000482     -0.010731
     -1.74383      1.34494      2.42577         0.004230      0.000332      0.002703
     -1.71738      1.12234      7.34569        -0.002424     -0.004280      0.001503
     -1.04263      1.89666      4.89506         0.001759      0.001627     -0.002984
     -0.78715      3.52100      6.96736        -0.000262      0.001308     -0.000936
     -0.73928     -1.33841      7.78506        -0.007891      0.001837     -0.002331
     -0.52657     -1.04451     11.90052        -0.039188      0.009436     -0.010039
     -4.46651      1.93464      9.65242         0.000891      0.002243      0.002930
      0.72540     -3.49356      7.69117        -0.000041     -0.001891     -0.002182
      0.84578      5.57066      6.65886        -0.009549     -0.002303     -0.003607
      0.77324      1.10142      3.07490        -0.000900      0.003092      0.000050
      0.88040     -1.86729      9.83241        -0.004607     -0.004779     -0.023838
      0.87956      1.42671      6.69255        -0.000495      0.000620      0.000337
      1.47805     -4.92019      9.80412         0.002587     -0.001618     -0.000898
      1.92772     -1.14818      7.53202         0.000729      0.000998     -0.003049
      1.94915     -0.51382      4.85102        -0.000480      0.000952      0.000636
     -2.09022      1.05670     12.22517        -0.003186      0.004167      0.000364
     -5.86307     -1.32821      7.24034         0.411032      0.018595      0.223491
     -1.75005      5.95488      7.16894         0.002287      0.000519     -0.001457
      3.38497      1.20157      3.38140        -0.001900     -0.001691      0.000376
      3.69554      0.89682      6.61212        -0.002109     -0.003599     -0.000856
      4.54288      3.39131      6.99062        -0.004847     -0.027299     -0.006563
     -4.60341     -1.84005      8.14809        -0.153045      0.050656     -0.088829
     -1.87268     -0.24974      8.20129         0.018869      0.006987      0.004811
     -1.86761     -0.30549     11.36276         0.019584     -0.013384      0.009161
     -0.66374      5.03098      6.38562         0.000985      0.002094      0.009784
     -0.60652      1.96169      6.47255         0.002041      0.001137     -0.000014
     -0.56727      1.96822      3.34194        -0.005079     -0.012762      0.001050
      0.73085     -1.93574      8.22386         0.001894     -0.000537      0.012324
      0.75634     -1.94234     11.43889        -0.169150     -0.062362     -0.072068
      0.88212     -4.99706      8.30368         0.000940      0.000856      0.000737
      2.09081      0.23429      3.39605         0.000014     -0.002088      0.000423
      4.92836      1.87816      6.46508        -0.006473      0.013405      0.003319
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26332502 eV

  ML energy  without entropy=     -319.26332502  ML energy(sigma->0) =     -319.26332502

      MLFF:  cpu time      0.0198: real time      0.0256
     LOOP+:  cpu time      0.0198: real time      0.0256
 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:    -14.59920   -14.17959   -13.48807     1.07078    -1.02536    -0.42937
  in kB     -29.07181   -28.23623   -26.85917     2.13227    -2.04184    -0.85502
  external pressure =      -28.06 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.06 kB
  Total+kin.   -29.072     -28.236     -26.859       2.132      -2.042      -0.855
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662         0.000575     -0.001989     -0.001255
      0.32492     -4.15455      4.77308        -0.003735     -0.002561      0.000353
      1.21645     -2.36188      4.80456        -0.000495      0.000739     -0.000745
      0.25863     -1.98177      5.16329        -0.000920     -0.000017     -0.003762
      1.42944     -2.43931      3.74009         0.001582     -0.000679      0.000576
      1.95580     -2.67757      5.53679        -0.002964      0.000098      0.001366
     -5.02586     -1.76461      9.71724        -0.000496     -0.005430     -0.002088
     -4.20411     -3.37859      7.78882        -0.013560      0.016883     -0.008403
     -3.33760     -0.86525      7.87201         0.010692     -0.004578      0.003524
     -1.75644      0.13194      9.79171         0.001981      0.000449     -0.000567
     -1.74383      1.34494      2.42577        -0.000373      0.002610      0.000931
     -1.71738      1.12234      7.34569         0.001721     -0.000292     -0.000247
     -1.04263      1.89666      4.89506         0.001656      0.000929     -0.003832
     -0.78715      3.52100      6.96736         0.000554      0.000745      0.000370
     -0.73928     -1.33841      7.78506         0.002279     -0.001116      0.000202
     -0.52657     -1.04451     11.90052        -0.007634     -0.005021     -0.002468
     -4.46651      1.93464      9.65242         0.002112      0.004248      0.003319
      0.72540     -3.49356      7.69117         0.000534     -0.000027      0.000780
      0.84578      5.57066      6.65886        -0.002253     -0.001190     -0.001020
      0.77324      1.10142      3.07490        -0.001555      0.003015      0.000127
      0.88040     -1.86729      9.83241        -0.000121     -0.005335      0.002940
      0.87956      1.42671      6.69255         0.000535      0.000952      0.000074
      1.47805     -4.92019      9.80412         0.000519      0.001242      0.004487
      1.92772     -1.14818      7.53202        -0.001301     -0.000428     -0.000628
      1.94915     -0.51382      4.85102        -0.000426      0.001270      0.001168
     -2.09022      1.05670     12.22517        -0.000760      0.000107      0.000214
     -5.85307     -1.31821      7.24034        -0.015627     -0.124031      0.004566
     -1.75005      5.95488      7.16894         0.001840      0.000832      0.000629
      3.38497      1.20157      3.38140        -0.001147     -0.001050      0.001290
      3.69554      0.89682      6.61212         0.001287      0.003987      0.000109
      4.54288      3.39131      6.99062         0.014438      0.022793      0.006410
     -4.60341     -1.84005      8.14809        -0.056751      0.055065     -0.041316
     -1.87268     -0.24974      8.20129        -0.003970     -0.002396     -0.001137
     -1.86761     -0.30549     11.36276         0.003791     -0.002318      0.000577
     -0.66374      5.03098      6.38562        -0.001923      0.002081      0.001212
     -0.60652      1.96169      6.47255        -0.000453     -0.000546      0.002499
     -0.56727      1.96822      3.34194        -0.002030     -0.009908      0.002932
      0.73085     -1.93574      8.22386         0.000930      0.001138     -0.002624
      0.75634     -1.94234     11.43889         0.068412      0.064876      0.036759
      0.88212     -4.99706      8.30368        -0.000592      0.000007     -0.002771
      2.09081      0.23429      3.39605         0.000681     -0.002917     -0.000527
      4.92836      1.87816      6.46508         0.002967     -0.012239     -0.004025
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26475234 eV

  ML energy  without entropy=     -319.26475234  ML energy(sigma->0) =     -319.26475234

      MLFF:  cpu time      0.0198: real time      0.0287
     LOOP+:  cpu time      0.0198: real time      0.0287
 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:    -14.25108   -13.96459   -13.35844     1.11243    -1.03172    -0.21301
  in kB     -28.37858   -27.80809   -26.60104     2.21521    -2.05449    -0.42418
  external pressure =      -27.60 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.60 kB
  Total+kin.   -28.379     -27.808     -26.601       2.215      -2.054      -0.424
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662         0.003119     -0.000528     -0.001138
      0.32492     -4.15455      4.77308        -0.002921     -0.002070      0.001023
      1.21645     -2.36188      4.80456        -0.000242      0.001345     -0.000421
      0.25863     -1.98177      5.16329        -0.000878      0.000636     -0.003843
      1.42944     -2.43931      3.74009         0.001775     -0.000400      0.000376
      1.95580     -2.67757      5.53679        -0.002800      0.000393      0.001417
     -5.02586     -1.76461      9.71724         0.000960      0.005697     -0.000074
     -4.20411     -3.37859      7.78882         0.012861     -0.014682      0.010582
     -3.33760     -0.86525      7.87201        -0.013347      0.000458     -0.002538
     -1.75644      0.13194      9.79171         0.001436     -0.000002     -0.001178
     -1.74383      1.34494      2.42577         0.000337     -0.002238      0.000761
     -1.71738      1.12234      7.34569        -0.000431     -0.001211      0.001205
     -1.04263      1.89666      4.89506         0.000065     -0.001509      0.002393
     -0.78715      3.52100      6.96736         0.000221      0.000079      0.001581
     -0.73928     -1.33841      7.78506        -0.001872      0.000460     -0.000628
     -0.52657     -1.04451     11.90052         0.011615      0.003572      0.000309
     -4.46651      1.93464      9.65242         0.000618      0.001990      0.002876
      0.72540     -3.49356      7.69117         0.000860     -0.001135     -0.000522
      0.84578      5.57066      6.65886         0.001010     -0.000044     -0.000869
      0.77324      1.10142      3.07490         0.002834     -0.003986      0.000380
      0.88040     -1.86729      9.83241        -0.001610      0.004541     -0.002009
      0.87956      1.42671      6.69255         0.000262      0.000065      0.001452
      1.47805     -4.92019      9.80412         0.002277     -0.001372     -0.002383
      1.92772     -1.14818      7.53202         0.000009      0.000643     -0.001045
      1.94915     -0.51382      4.85102        -0.000285      0.000453      0.001305
     -2.09022      1.05670     12.22517         0.001152     -0.000485     -0.001334
     -5.85307     -1.33821      7.24034         0.017264      0.119232     -0.003495
     -1.75005      5.95488      7.16894         0.001229      0.001635      0.000663
      3.38497      1.20157      3.38140        -0.000650     -0.002105      0.000081
      3.69554      0.89682      6.61212        -0.003109     -0.004155     -0.001057
      4.54288      3.39131      6.99062        -0.015551     -0.019589     -0.008934
     -4.60341     -1.84005      8.14809         0.054616     -0.052742      0.037897
     -1.87268     -0.24974      8.20129         0.003416     -0.001062     -0.000554
     -1.86761     -0.30549     11.36276        -0.002203     -0.001884      0.000109
     -0.66374      5.03098      6.38562        -0.002491      0.000987     -0.001821
     -0.60652      1.96169      6.47255         0.000537      0.001619     -0.003548
     -0.56727      1.96822      3.34194         0.002512      0.013345     -0.005140
      0.73085     -1.93574      8.22386        -0.000023     -0.000067      0.002815
      0.75634     -1.94234     11.43889        -0.065041     -0.060231     -0.033340
      0.88212     -4.99706      8.30368        -0.001205      0.002343      0.003530
      2.09081      0.23429      3.39605        -0.002519     -0.000213     -0.000661
      4.92836      1.87816      6.46508        -0.003807      0.012219      0.005776
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26479333 eV

  ML energy  without entropy=     -319.26479333  ML energy(sigma->0) =     -319.26479333

      MLFF:  cpu time      0.0196: real time      0.0315
     LOOP+:  cpu time      0.0196: real time      0.0315
 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:    -14.40001   -14.06807   -13.36488     0.96252    -1.12652    -0.28722
  in kB     -28.67514   -28.01415   -26.61386     1.91670    -2.24328    -0.57195
  external pressure =      -27.77 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.77 kB
  Total+kin.   -28.675     -28.014     -26.614       1.917      -2.243      -0.572
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662         0.002040      0.000019     -0.002667
      0.32492     -4.15455      4.77308        -0.003646     -0.002409      0.000665
      1.21645     -2.36188      4.80456        -0.000453      0.000810     -0.001308
      0.25863     -1.98177      5.16329        -0.000884      0.000115     -0.004034
      1.42944     -2.43931      3.74009         0.001933     -0.000497      0.000176
      1.95580     -2.67757      5.53679        -0.002924      0.000161      0.001204
     -5.02586     -1.76461      9.71724         0.014633     -0.006177      0.034503
     -4.20411     -3.37859      7.78882         0.004083     -0.009073     -0.002733
     -3.33760     -0.86525      7.87201         0.013127      0.001602     -0.001392
     -1.75644      0.13194      9.79171         0.004161      0.000391      0.000732
     -1.74383      1.34494      2.42577        -0.001872     -0.000009     -0.000124
     -1.71738      1.12234      7.34569         0.001911     -0.000118      0.000417
     -1.04263      1.89666      4.89506         0.000704     -0.001717      0.000150
     -0.78715      3.52100      6.96736         0.000792     -0.003043      0.004443
     -0.73928     -1.33841      7.78506         0.005425     -0.002162      0.002936
     -0.52657     -1.04451     11.90052         0.012517     -0.002742     -0.005691
     -4.46651      1.93464      9.65242         0.001778      0.003935      0.003051
      0.72540     -3.49356      7.69117         0.001025      0.002610      0.003359
      0.84578      5.57066      6.65886         0.004856      0.000807      0.002457
      0.77324      1.10142      3.07490         0.001038     -0.001698      0.000652
      0.88040     -1.86729      9.83241         0.015440      0.006351      0.030876
      0.87956      1.42671      6.69255         0.001027     -0.000426      0.001456
      1.47805     -4.92019      9.80412         0.001302      0.001357      0.001527
      1.92772     -1.14818      7.53202        -0.001982     -0.001600      0.002281
      1.94915     -0.51382      4.85102        -0.000428      0.000878      0.002138
     -2.09022      1.05670     12.22517         0.001243     -0.000353     -0.000276
     -5.85307     -1.32821      7.25034        -0.223950      0.003418     -0.196722
     -1.75005      5.95488      7.16894         0.000052      0.003137      0.004533
      3.38497      1.20157      3.38140        -0.000288     -0.000782      0.001335
      3.69554      0.89682      6.61212        -0.000767      0.000736     -0.000131
      4.54288      3.39131      6.99062         0.002693      0.009985     -0.007391
     -4.60341     -1.84005      8.14809         0.092527     -0.038039      0.094610
     -1.87268     -0.24974      8.20129        -0.008644     -0.003894     -0.002389
     -1.86761     -0.30549     11.36276        -0.006413     -0.000185     -0.001290
     -0.66374      5.03098      6.38562        -0.005465      0.001371     -0.016495
     -0.60652      1.96169      6.47255        -0.000834      0.002738     -0.001534
     -0.56727      1.96822      3.34194         0.002261      0.008628     -0.001516
      0.73085     -1.93574      8.22386        -0.000144      0.000771     -0.016283
      0.75634     -1.94234     11.43889         0.073276      0.035098      0.071194
      0.88212     -4.99706      8.30368        -0.001454     -0.001223     -0.000558
      2.09081      0.23429      3.39605        -0.001075     -0.002742     -0.002817
      4.92836      1.87816      6.46508         0.001380     -0.006029      0.000656
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26440043 eV

  ML energy  without entropy=     -319.26440043  ML energy(sigma->0) =     -319.26440043

      MLFF:  cpu time      0.0216: real time      0.0219
     LOOP+:  cpu time      0.0216: real time      0.0219
 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:    -14.44507   -14.07233   -13.48295     1.21972    -0.93151    -0.35448
  in kB     -28.76489   -28.02264   -26.84897     2.42887    -1.85495    -0.70589
  external pressure =      -27.88 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.88 kB
  Total+kin.   -28.765     -28.023     -26.849       2.429      -1.855      -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)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662         0.001623     -0.002570      0.000292
      0.32492     -4.15455      4.77308        -0.003009     -0.002226      0.000714
      1.21645     -2.36188      4.80456        -0.000279      0.001278      0.000147
      0.25863     -1.98177      5.16329        -0.000914      0.000507     -0.003571
      1.42944     -2.43931      3.74009         0.001424     -0.000580      0.000776
      1.95580     -2.67757      5.53679        -0.002838      0.000329      0.001573
     -5.02586     -1.76461      9.71724        -0.013871      0.006357     -0.035993
     -4.20411     -3.37859      7.78882        -0.005056      0.011483      0.004735
     -3.33760     -0.86525      7.87201        -0.015787     -0.005680      0.002314
     -1.75644      0.13194      9.79171        -0.000746      0.000081     -0.002478
     -1.74383      1.34494      2.42577         0.001835      0.000387      0.001819
     -1.71738      1.12234      7.34569        -0.000625     -0.001374      0.000540
     -1.04263      1.89666      4.89506         0.001021      0.001124     -0.001613
     -0.78715      3.52100      6.96736        -0.000014      0.003841     -0.002468
     -0.73928     -1.33841      7.78506        -0.005028      0.001518     -0.003391
     -0.52657     -1.04451     11.90052        -0.008483      0.001330      0.003588
     -4.46651      1.93464      9.65242         0.000951      0.002307      0.003154
      0.72540     -3.49356      7.69117         0.000362     -0.003798     -0.003133
      0.84578      5.57066      6.65886        -0.006073     -0.002024     -0.004309
      0.77324      1.10142      3.07490         0.000229      0.000744     -0.000147
      0.88040     -1.86729      9.83241        -0.017493     -0.007251     -0.030432
      0.87956      1.42671      6.69255        -0.000231      0.001446      0.000059
      1.47805     -4.92019      9.80412         0.001489     -0.001491      0.000609
      1.92772     -1.14818      7.53202         0.000702      0.001830     -0.003981
      1.94915     -0.51382      4.85102        -0.000286      0.000855      0.000333
     -2.09022      1.05670     12.22517        -0.000847     -0.000018     -0.000842
     -5.85307     -1.32821      7.23034         0.222960     -0.004653      0.195992
     -1.75005      5.95488      7.16894         0.003010     -0.000650     -0.003222
      3.38497      1.20157      3.38140        -0.001512     -0.002369      0.000043
      3.69554      0.89682      6.61212        -0.001037     -0.000889     -0.000818
      4.54288      3.39131      6.99062        -0.003455     -0.006437      0.005011
     -4.60341     -1.84005      8.14809        -0.091094      0.037987     -0.096966
     -1.87268     -0.24974      8.20129         0.008092      0.000386      0.000696
     -1.86761     -0.30549     11.36276         0.007984     -0.004064      0.001968
     -0.66374      5.03098      6.38562         0.001042      0.001673      0.015732
     -0.60652      1.96169      6.47255         0.000913     -0.001624      0.000501
     -0.56727      1.96822      3.34194        -0.001802     -0.005224     -0.000666
      0.73085     -1.93574      8.22386         0.001050      0.000291      0.016632
      0.75634     -1.94234     11.43889        -0.070937     -0.031980     -0.067166
      0.88212     -4.99706      8.30368        -0.000340      0.003614      0.001304
      2.09081      0.23429      3.39605        -0.000738     -0.000423      0.001606
      4.92836      1.87816      6.46508        -0.002190      0.005961      0.001056
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26439791 eV

  ML energy  without entropy=     -319.26439791  ML energy(sigma->0) =     -319.26439791

      MLFF:  cpu time      0.0197: real time      0.0292
     LOOP+:  cpu time      0.0197: real time      0.0292
 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:    -14.23661   -13.99887   -13.38838     1.00103    -0.97585    -0.39893
  in kB     -28.34977   -27.87635   -26.66067     1.99339    -1.94324    -0.79439
  external pressure =      -27.63 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.63 kB
  Total+kin.   -28.350     -27.876     -26.661       1.993      -1.943      -0.794
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662         0.002470     -0.000024      0.000961
      0.32492     -4.15455      4.77308        -0.003855     -0.002927      0.000361
      1.21645     -2.36188      4.80456        -0.001909      0.001004     -0.001698
      0.25863     -1.98177      5.16329        -0.001050     -0.000073     -0.003700
      1.42944     -2.43931      3.74009         0.002782     -0.002980      0.001798
      1.95580     -2.67757      5.53679        -0.002094      0.000237      0.001122
     -5.02586     -1.76461      9.71724        -0.001935     -0.003193     -0.012807
     -4.20411     -3.37859      7.78882         0.001039     -0.003642      0.000223
     -3.33760     -0.86525      7.87201        -0.000582     -0.001781     -0.000843
     -1.75644      0.13194      9.79171         0.003680      0.002411     -0.004761
     -1.74383      1.34494      2.42577         0.002511     -0.000665      0.001964
     -1.71738      1.12234      7.34569        -0.000380     -0.002379      0.000298
     -1.04263      1.89666      4.89506         0.002199     -0.002967     -0.005436
     -0.78715      3.52100      6.96736        -0.001693     -0.013966     -0.002028
     -0.73928     -1.33841      7.78506         0.000701     -0.000281     -0.001057
     -0.52657     -1.04451     11.90052         0.007309     -0.000869     -0.000374
     -4.46651      1.93464      9.65242         0.001780      0.004212      0.003010
      0.72540     -3.49356      7.69117         0.001077      0.001358     -0.000412
      0.84578      5.57066      6.65886         0.034613     -0.000496     -0.011518
      0.77324      1.10142      3.07490         0.015177     -0.023539     -0.009472
      0.88040     -1.86729      9.83241        -0.000344     -0.000265      0.000181
      0.87956      1.42671      6.69255         0.002031     -0.001985     -0.000367
      1.47805     -4.92019      9.80412         0.002440      0.000241      0.002970
      1.92772     -1.14818      7.53202        -0.000751      0.000285     -0.001642
      1.94915     -0.51382      4.85102        -0.005727      0.000298     -0.011102
     -2.09022      1.05670     12.22517         0.001149      0.002677      0.000541
     -5.85307     -1.32821      7.24034        -0.000299     -0.001571     -0.001097
     -1.74005      5.95488      7.16894        -0.181172      0.131051      0.118870
      3.38497      1.20157      3.38140        -0.002214      0.008222      0.006918
      3.69554      0.89682      6.61212        -0.000996     -0.000452     -0.000644
      4.54288      3.39131      6.99062         0.000198      0.001324     -0.000848
     -4.60341     -1.84005      8.14809        -0.002449      0.001862      0.004623
     -1.87268     -0.24974      8.20129        -0.001287     -0.001676      0.002181
     -1.86761     -0.30549     11.36276        -0.012574     -0.014722      0.002284
     -0.66374      5.03098      6.38562         0.125374     -0.080174     -0.071327
     -0.60652      1.96169      6.47255         0.000189      0.008287      0.003472
     -0.56727      1.96822      3.34194        -0.009464      0.008992      0.001182
      0.73085     -1.93574      8.22386         0.000128     -0.000865      0.000748
      0.75634     -1.94234     11.43889         0.000089      0.003247      0.002556
      0.88212     -4.99706      8.30368        -0.004260     -0.001988     -0.000354
      2.09081      0.23429      3.39605         0.030478     -0.012703     -0.012901
      4.92836      1.87816      6.46508        -0.002376      0.000476     -0.001874
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26448598 eV

  ML energy  without entropy=     -319.26448598  ML energy(sigma->0) =     -319.26448598

      MLFF:  cpu time      0.0195: real time      0.0325
     LOOP+:  cpu time      0.0195: real time      0.0325
 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:    -14.61568   -14.13898   -13.45718     1.17886    -1.07866    -0.24718
  in kB     -29.10463   -28.15535   -26.79768     2.34750    -2.14796    -0.49221
  external pressure =      -28.02 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.02 kB
  Total+kin.   -29.105     -28.155     -26.798       2.347      -2.148      -0.492
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662         0.001210     -0.002481     -0.003309
      0.32492     -4.15455      4.77308        -0.002787     -0.001697      0.001019
      1.21645     -2.36188      4.80456         0.001171      0.001004      0.000589
      0.25863     -1.98177      5.16329        -0.000739      0.000719     -0.003922
      1.42944     -2.43931      3.74009         0.000560      0.001942     -0.000862
      1.95580     -2.67757      5.53679        -0.003664      0.000275      0.001660
     -5.02586     -1.76461      9.71724         0.002363      0.003463      0.010683
     -4.20411     -3.37859      7.78882        -0.001990      0.005965      0.001909
     -3.33760     -0.86525      7.87201        -0.002079     -0.002286      0.001861
     -1.75644      0.13194      9.79171        -0.000255     -0.001926      0.002991
     -1.74383      1.34494      2.42577        -0.002528      0.001031     -0.000260
     -1.71738      1.12234      7.34569         0.001691      0.000921      0.000645
     -1.04263      1.89666      4.89506        -0.000456      0.002394      0.003988
     -0.78715      3.52100      6.96736         0.002451      0.014711      0.004001
     -0.73928     -1.33841      7.78506        -0.000285     -0.000375      0.000613
     -0.52657     -1.04451     11.90052        -0.003360     -0.000511     -0.001831
     -4.46651      1.93464      9.65242         0.000929      0.002005      0.003192
      0.72540     -3.49356      7.69117         0.000306     -0.002549      0.000658
      0.84578      5.57066      6.65886        -0.035311     -0.000856      0.009460
      0.77324      1.10142      3.07490        -0.013944      0.022809      0.010054
      0.88040     -1.86729      9.83241        -0.001387     -0.000531      0.000733
      0.87956      1.42671      6.69255        -0.001250      0.003012      0.001889
      1.47805     -4.92019      9.80412         0.000326     -0.000373     -0.000866
      1.92772     -1.14818      7.53202        -0.000530     -0.000053     -0.000058
      1.94915     -0.51382      4.85102         0.005117      0.001413      0.013450
     -2.09022      1.05670     12.22517        -0.000778     -0.003017     -0.001645
     -5.85307     -1.32821      7.24034         0.001211     -0.002182      0.001861
     -1.76005      5.95488      7.16894         0.180404     -0.123304     -0.112866
      3.38497      1.20157      3.38140         0.000282     -0.011433     -0.005557
      3.69554      0.89682      6.61212        -0.000834      0.000260     -0.000319
      4.54288      3.39131      6.99062        -0.001019      0.002081     -0.001632
     -4.60341     -1.84005      8.14809        -0.000184     -0.000360     -0.008439
     -1.87268     -0.24974      8.20129         0.000672     -0.001843     -0.003850
     -1.86761     -0.30549     11.36276         0.014185      0.010405     -0.001564
     -0.66374      5.03098      6.38562        -0.126524      0.078803      0.066901
     -0.60652      1.96169      6.47255        -0.000125     -0.007245     -0.004543
     -0.56727      1.96822      3.34194         0.009889     -0.005511     -0.003384
      0.73085     -1.93574      8.22386         0.000771      0.001919     -0.000460
      0.75634     -1.94234     11.43889         0.004471      0.000802      0.001522
      0.88212     -4.99706      8.30368         0.002581      0.004377      0.001089
      2.09081      0.23429      3.39605        -0.032113      0.008697      0.010984
      4.92836      1.87816      6.46508         0.001550     -0.000474      0.003618
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26446815 eV

  ML energy  without entropy=     -319.26446815  ML energy(sigma->0) =     -319.26446815

      MLFF:  cpu time      0.0203: real time      0.0234
     LOOP+:  cpu time      0.0203: real time      0.0234
 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:    -14.53953   -13.99257   -13.32667     1.19253    -0.91550    -0.25081
  in kB     -28.95299   -27.86380   -26.53778     2.37473    -1.82307    -0.49945
  external pressure =      -27.78 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.78 kB
  Total+kin.   -28.953     -27.864     -26.538       2.375      -1.823      -0.499
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662         0.002659     -0.002137     -0.004031
      0.32492     -4.15455      4.77308        -0.004625     -0.003234     -0.000114
      1.21645     -2.36188      4.80456         0.002943      0.008058     -0.003867
      0.25863     -1.98177      5.16329        -0.001739     -0.000311     -0.004301
      1.42944     -2.43931      3.74009         0.000089     -0.001720      0.002845
      1.95580     -2.67757      5.53679        -0.002614     -0.000918      0.001429
     -5.02586     -1.76461      9.71724        -0.005680     -0.000298      0.020199
     -4.20411     -3.37859      7.78882        -0.002698      0.007221      0.002323
     -3.33760     -0.86525      7.87201        -0.002668     -0.002447      0.001949
     -1.75644      0.13194      9.79171         0.000993     -0.000354     -0.000717
     -1.74383      1.34494      2.42577        -0.003289      0.000224      0.000060
     -1.71738      1.12234      7.34569         0.002516      0.004401     -0.000934
     -1.04263      1.89666      4.89506        -0.001676      0.003801      0.008038
     -0.78715      3.52100      6.96736        -0.014548      0.039456      0.008881
     -0.73928     -1.33841      7.78506        -0.000113      0.000587     -0.000186
     -0.52657     -1.04451     11.90052         0.000978     -0.001081     -0.001410
     -4.46651      1.93464      9.65242         0.002733      0.004621      0.003032
      0.72540     -3.49356      7.69117         0.002563      0.003498     -0.001013
      0.84578      5.57066      6.65886        -0.011901     -0.009904      0.000774
      0.77324      1.10142      3.07490        -0.024480      0.021431      0.012452
      0.88040     -1.86729      9.83241        -0.000678     -0.000096      0.000926
      0.87956      1.42671      6.69255        -0.004719      0.005771      0.002031
      1.47805     -4.92019      9.80412         0.004065      0.001138      0.003698
      1.92772     -1.14818      7.53202        -0.000601     -0.000008     -0.000251
      1.94915     -0.51382      4.85102        -0.001948     -0.004488      0.016190
     -2.09022      1.05670     12.22517         0.002429     -0.002397     -0.002522
     -5.85307     -1.32821      7.24034         0.001171     -0.002277      0.002276
     -1.75005      5.96488      7.16894         0.127303     -0.301343     -0.226554
      3.38497      1.20157      3.38140         0.021182      0.021800      0.016211
      3.69554      0.89682      6.61212        -0.000888      0.000078      0.000517
      4.54288      3.39131      6.99062        -0.000506      0.002346     -0.000602
     -4.60341     -1.84005      8.14809         0.000857     -0.000760     -0.010607
     -1.87268     -0.24974      8.20129        -0.000101     -0.003951      0.000206
     -1.86761     -0.30549     11.36276         0.003991      0.003341      0.001459
     -0.66374      5.03098      6.38562        -0.081051      0.100490      0.055705
     -0.60652      1.96169      6.47255         0.001904     -0.017985     -0.007946
     -0.56727      1.96822      3.34194         0.015018     -0.006910     -0.005072
      0.73085     -1.93574      8.22386         0.000258     -0.001623     -0.000060
      0.75634     -1.94234     11.43889         0.001882      0.001821      0.001130
      0.88212     -4.99706      8.30368        -0.016293     -0.004360      0.002204
      2.09081      0.23429      3.39605        -0.013520      0.139510      0.106457
      4.92836      1.87816      6.46508         0.000802     -0.000992     -0.000802
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26388282 eV

  ML energy  without entropy=     -319.26388282  ML energy(sigma->0) =     -319.26388282

      MLFF:  cpu time      0.0197: real time      0.0384
     LOOP+:  cpu time      0.0197: real time      0.0384
 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:    -14.30959   -14.14669   -13.51200     0.98765    -1.13531    -0.39680
  in kB     -28.49509   -28.17072   -26.90683     1.96673    -2.26077    -0.79015
  external pressure =      -27.86 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.86 kB
  Total+kin.   -28.495     -28.171     -26.907       1.967      -2.261      -0.790
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662         0.001010     -0.000355      0.001659
      0.32492     -4.15455      4.77308        -0.002004     -0.001368      0.001507
      1.21645     -2.36188      4.80456        -0.003762     -0.006046      0.002800
      0.25863     -1.98177      5.16329        -0.000036      0.000959     -0.003321
      1.42944     -2.43931      3.74009         0.003283      0.000618     -0.001955
      1.95580     -2.67757      5.53679        -0.003142      0.001444      0.001328
     -5.02586     -1.76461      9.71724         0.006168      0.000696     -0.022233
     -4.20411     -3.37859      7.78882         0.001752     -0.004906     -0.000197
     -3.33760     -0.86525      7.87201         0.000008     -0.001623     -0.000930
     -1.75644      0.13194      9.79171         0.002413      0.000813     -0.001014
     -1.74383      1.34494      2.42577         0.003264      0.000141      0.001635
     -1.71738      1.12234      7.34569        -0.001203     -0.005866      0.001883
     -1.04263      1.89666      4.89506         0.003410     -0.004371     -0.009498
     -0.78715      3.52100      6.96736         0.015592     -0.039260     -0.007008
     -0.73928     -1.33841      7.78506         0.000528     -0.001246     -0.000249
     -0.52657     -1.04451     11.90052         0.002939     -0.000293     -0.000784
     -4.46651      1.93464      9.65242        -0.000024      0.001603      0.003162
      0.72540     -3.49356      7.69117        -0.001205     -0.004729      0.001267
      0.84578      5.57066      6.65886         0.010386      0.008737     -0.002603
      0.77324      1.10142      3.07490         0.025450     -0.022164     -0.011800
      0.88040     -1.86729      9.83241        -0.001060     -0.000694     -0.000006
      0.87956      1.42671      6.69255         0.005520     -0.004780     -0.000516
      1.47805     -4.92019      9.80412        -0.001279     -0.001265     -0.001581
      1.92772     -1.14818      7.53202        -0.000681      0.000249     -0.001451
      1.94915     -0.51382      4.85102         0.001292      0.006164     -0.014033
     -2.09022      1.05670     12.22517        -0.002047      0.002023      0.001402
     -5.85307     -1.32821      7.24034        -0.000265     -0.001474     -0.001512
     -1.75005      5.94488      7.16894        -0.127079      0.300851      0.224082
      3.38497      1.20157      3.38140        -0.022758     -0.024793     -0.014611
      3.69554      0.89682      6.61212        -0.000940     -0.000268     -0.001473
      4.54288      3.39131      6.99062        -0.000318      0.001063     -0.001874
     -4.60341     -1.84005      8.14809        -0.003471      0.002260      0.006787
     -1.87268     -0.24974      8.20129        -0.000501      0.000456     -0.001926
     -1.86761     -0.30549     11.36276        -0.002281     -0.007534     -0.000757
     -0.66374      5.03098      6.38562         0.080374     -0.099132     -0.059249
     -0.60652      1.96169      6.47255        -0.001814      0.019132      0.006906
     -0.56727      1.96822      3.34194        -0.014550      0.010359      0.002917
      0.73085     -1.93574      8.22386         0.000642      0.002662      0.000339
      0.75634     -1.94234     11.43889         0.002711      0.002205      0.002937
      0.88212     -4.99706      8.30368         0.014493      0.006707     -0.001441
      2.09081      0.23429      3.39605         0.010821     -0.137964     -0.101124
      4.92836      1.87816      6.46508        -0.001634      0.000988      0.002532
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26386795 eV

  ML energy  without entropy=     -319.26386795  ML energy(sigma->0) =     -319.26386795

      MLFF:  cpu time      0.0201: real time      0.0238
     LOOP+:  cpu time      0.0201: real time      0.0238
 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:    -14.52303   -13.96823   -13.29166     1.16310    -0.94484    -0.26392
  in kB     -28.92012   -27.81533   -26.46806     2.31612    -1.88148    -0.52555
  external pressure =      -27.73 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.73 kB
  Total+kin.   -28.920     -27.815     -26.468       2.316      -1.881      -0.526
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662         0.000768     -0.005865     -0.010451
      0.32492     -4.15455      4.77308        -0.002860     -0.002416      0.001528
      1.21645     -2.36188      4.80456         0.002830      0.009927      0.001588
      0.25863     -1.98177      5.16329        -0.001101     -0.001584     -0.003309
      1.42944     -2.43931      3.74009         0.000817     -0.000722      0.002278
      1.95580     -2.67757      5.53679        -0.004070     -0.001243      0.001274
     -5.02586     -1.76461      9.71724        -0.012890      0.014130      0.038629
     -4.20411     -3.37859      7.78882        -0.002617      0.007458      0.004260
     -3.33760     -0.86525      7.87201        -0.004969     -0.003788      0.003674
     -1.75644      0.13194      9.79171         0.000376     -0.000959      0.000015
     -1.74383      1.34494      2.42577        -0.001501      0.000704      0.000498
     -1.71738      1.12234      7.34569         0.000362      0.000365      0.000644
     -1.04263      1.89666      4.89506        -0.000655      0.002150      0.001170
     -0.78715      3.52100      6.96736        -0.003779      0.013026     -0.003708
     -0.73928     -1.33841      7.78506        -0.000759     -0.000099      0.000421
     -0.52657     -1.04451     11.90052         0.000833     -0.000914     -0.000914
     -4.46651      1.93464      9.65242         0.000219      0.001424      0.002759
      0.72540     -3.49356      7.69117         0.001572      0.001027      0.000100
      0.84578      5.57066      6.65886        -0.016059     -0.001310     -0.005148
      0.77324      1.10142      3.07490        -0.010571      0.012190     -0.000503
      0.88040     -1.86729      9.83241        -0.000781     -0.000219      0.001212
      0.87956      1.42671      6.69255        -0.002044      0.003537      0.002356
      1.47805     -4.92019      9.80412         0.003378      0.000648      0.002492
      1.92772     -1.14818      7.53202        -0.001097     -0.000875      0.002719
      1.94915     -0.51382      4.85102        -0.006113      0.008430      0.039406
     -2.09022      1.05670     12.22517         0.001693     -0.002040     -0.002306
     -5.85307     -1.32821      7.24034         0.002552     -0.001899      0.004256
     -1.75005      5.95488      7.17894         0.116628     -0.226056     -0.271721
      3.38497      1.20157      3.38140         0.011426      0.013404      0.001232
      3.69554      0.89682      6.61212         0.001223      0.001511      0.001055
      4.54288      3.39131      6.99062        -0.000045      0.002656     -0.000518
     -4.60341     -1.84005      8.14809         0.002786      0.000345     -0.019917
     -1.87268     -0.24974      8.20129         0.002438     -0.001016     -0.002058
     -1.86761     -0.30549     11.36276         0.006148      0.003396      0.000719
     -0.66374      5.03098      6.38562        -0.069141      0.056902      0.076046
     -0.60652      1.96169      6.47255         0.001865     -0.006718     -0.002412
     -0.56727      1.96822      3.34194         0.007208     -0.004569     -0.002400
      0.73085     -1.93574      8.22386         0.001314      0.000135     -0.001488
      0.75634     -1.94234     11.43889         0.000675      0.000938     -0.000280
      0.88212     -4.99706      8.30368        -0.010290     -0.001076      0.001690
      2.09081      0.23429      3.39605        -0.014492      0.110470      0.135411
      4.92836      1.87816      6.46508        -0.001278     -0.001405     -0.000300
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26402870 eV

  ML energy  without entropy=     -319.26402870  ML energy(sigma->0) =     -319.26402870

      MLFF:  cpu time      0.0202: real time      0.0263
     LOOP+:  cpu time      0.0202: real time      0.0263
 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:    -14.32814   -14.16447   -13.55405     1.01658    -1.10730    -0.38119
  in kB     -28.53204   -28.20611   -26.99056     2.02435    -2.20500    -0.75907
  external pressure =      -27.91 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.91 kB
  Total+kin.   -28.532     -28.206     -26.991       2.024      -2.205      -0.759
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662         0.002903      0.003346      0.007964
      0.32492     -4.15455      4.77308        -0.003787     -0.002207     -0.000131
      1.21645     -2.36188      4.80456        -0.003639     -0.007898     -0.002631
      0.25863     -1.98177      5.16329        -0.000662      0.002231     -0.004320
      1.42944     -2.43931      3.74009         0.002580     -0.000341     -0.001328
      1.95580     -2.67757      5.53679        -0.001688      0.001782      0.001490
     -5.02586     -1.76461      9.71724         0.013582     -0.014121     -0.041410
     -4.20411     -3.37859      7.78882         0.001677     -0.005166     -0.002142
     -3.33760     -0.86525      7.87201         0.002323     -0.000274     -0.002663
     -1.75644      0.13194      9.79171         0.003027      0.001420     -0.001741
     -1.74383      1.34494      2.42577         0.001492     -0.000347      0.001208
     -1.71738      1.12234      7.34569         0.000949     -0.001817      0.000294
     -1.04263      1.89666      4.89506         0.002401     -0.002734     -0.002617
     -0.78715      3.52100      6.96736         0.004487     -0.012009      0.005806
     -0.73928     -1.33841      7.78506         0.001179     -0.000555     -0.000859
     -0.52657     -1.04451     11.90052         0.003082     -0.000456     -0.001285
     -4.46651      1.93464      9.65242         0.002503      0.004803      0.003438
      0.72540     -3.49356      7.69117        -0.000189     -0.002227      0.000152
      0.84578      5.57066      6.65886         0.014608      0.000071      0.003405
      0.77324      1.10142      3.07490         0.011881     -0.013185      0.000909
      0.88040     -1.86729      9.83241        -0.000962     -0.000577     -0.000298
      0.87956      1.42671      6.69255         0.002802     -0.002494     -0.000826
      1.47805     -4.92019      9.80412        -0.000605     -0.000782     -0.000391
      1.92772     -1.14818      7.53202        -0.000197      0.001098     -0.004404
      1.94915     -0.51382      4.85102         0.005238     -0.006639     -0.036423
     -2.09022      1.05670     12.22517        -0.001331      0.001665      0.001194
     -5.85307     -1.32821      7.24034        -0.001650     -0.001865     -0.003499
     -1.75005      5.95488      7.15894        -0.115097      0.224571      0.269311
      3.38497      1.20157      3.38140        -0.013220     -0.016559      0.000044
      3.69554      0.89682      6.61212        -0.003020     -0.001683     -0.002002
      4.54288      3.39131      6.99062        -0.000777      0.000748     -0.001963
     -4.60341     -1.84005      8.14809        -0.005426      0.001167      0.016198
     -1.87268     -0.24974      8.20129        -0.003081     -0.002515      0.000364
     -1.86761     -0.30549     11.36276        -0.004450     -0.007614     -0.000014
     -0.66374      5.03098      6.38562         0.067260     -0.056103     -0.077263
     -0.60652      1.96169      6.47255        -0.001762      0.007718      0.001343
     -0.56727      1.96822      3.34194        -0.006782      0.008085      0.000196
      0.73085     -1.93574      8.22386        -0.000398      0.000935      0.001755
      0.75634     -1.94234     11.43889         0.003943      0.003097      0.004372
      0.88212     -4.99706      8.30368         0.008544      0.003457     -0.000956
      2.09081      0.23429      3.39605         0.011839     -0.107415     -0.132311
      4.92836      1.87816      6.46508         0.000423      0.001391      0.002037
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26402804 eV

  ML energy  without entropy=     -319.26402804  ML energy(sigma->0) =     -319.26402804

      MLFF:  cpu time      0.0195: real time      0.0379
     LOOP+:  cpu time      0.0195: real time      0.0379
 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:    -14.31230   -14.13269   -13.42994     1.05970    -1.02572    -0.32480
  in kB     -28.50050   -28.14283   -26.74342     2.11022    -2.04255    -0.64678
  external pressure =      -27.80 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.80 kB
  Total+kin.   -28.500     -28.143     -26.743       2.110      -2.043      -0.647
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662         0.003792     -0.000222      0.007739
      0.32492     -4.15455      4.77308        -0.002041     -0.001193      0.002054
      1.21645     -2.36188      4.80456        -0.004277     -0.010714      0.000799
      0.25863     -1.98177      5.16329        -0.000459      0.001377     -0.003710
      1.42944     -2.43931      3.74009         0.002121     -0.000070      0.000985
      1.95580     -2.67757      5.53679        -0.002292      0.001826      0.001222
     -5.02586     -1.76461      9.71724        -0.000780      0.000444      0.001499
     -4.20411     -3.37859      7.78882         0.001474     -0.004187      0.002013
     -3.33760     -0.86525      7.87201        -0.001794     -0.002642      0.000073
     -1.75644      0.13194      9.79171         0.001978     -0.001196     -0.006500
     -1.74383      1.34494      2.42577         0.008289     -0.001579      0.007680
     -1.71738      1.12234      7.34569         0.001204     -0.000441     -0.000544
     -1.04263      1.89666      4.89506         0.004294     -0.001733     -0.004844
     -0.78715      3.52100      6.96736        -0.000858      0.002946      0.000610
     -0.73928     -1.33841      7.78506        -0.001786      0.001726     -0.000998
     -0.52657     -1.04451     11.90052         0.005592     -0.005114     -0.001564
     -4.46651      1.93464      9.65242         0.000871      0.002995      0.002959
      0.72540     -3.49356      7.69117         0.005760      0.025426     -0.003964
      0.84578      5.57066      6.65886        -0.005212     -0.004366     -0.002098
      0.77324      1.10142      3.07490         0.045813     -0.003880      0.001937
      0.88040     -1.86729      9.83241        -0.000621      0.001720      0.002495
      0.87956      1.42671      6.69255         0.000977     -0.000239     -0.001176
      1.47805     -4.92019      9.80412         0.017659      0.010155      0.027490
      1.92772     -1.14818      7.53202         0.000748      0.004270     -0.003684
      1.94915     -0.51382      4.85102         0.008625      0.021019     -0.015619
     -2.09022      1.05670     12.22517         0.032352     -0.009818     -0.020360
     -5.85307     -1.32821      7.24034         0.001442     -0.002122      0.000982
     -1.75005      5.95488      7.16894         0.000349      0.023229      0.012975
      3.39497      1.20157      3.38140        -0.484577     -0.258658     -0.001921
      3.69554      0.89682      6.61212        -0.005031     -0.002095      0.000741
      4.54288      3.39131      6.99062        -0.001285      0.003607      0.001930
     -4.60341     -1.84005      8.14809        -0.001884      0.003616     -0.002398
     -1.87268     -0.24974      8.20129         0.000539     -0.001947      0.001993
     -1.86761     -0.30549     11.36276        -0.001348      0.016854      0.013202
     -0.66374      5.03098      6.38562         0.010369     -0.005035     -0.007447
     -0.60652      1.96169      6.47255        -0.000697      0.000663      0.002558
     -0.56727      1.96822      3.34194        -0.019630      0.015334      0.000512
      0.73085     -1.93574      8.22386         0.001392     -0.013359     -0.002635
      0.75634     -1.94234     11.43889         0.000105      0.001690      0.000820
      0.88212     -4.99706      8.30368         0.206747      0.083917      0.004171
      2.09081      0.23429      3.39605         0.167409      0.105365     -0.000674
      4.92836      1.87816      6.46508         0.004671      0.002431     -0.019304
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26295699 eV

  ML energy  without entropy=     -319.26295699  ML energy(sigma->0) =     -319.26295699

      MLFF:  cpu time      0.0199: real time      0.0243
     LOOP+:  cpu time      0.0199: real time      0.0243
 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:    -14.52039   -13.99662   -13.41771     1.13867    -1.03145    -0.31882
  in kB     -28.91487   -27.87187   -26.71907     2.26746    -2.05396    -0.63488
  external pressure =      -27.84 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.84 kB
  Total+kin.   -28.915     -27.872     -26.719       2.267      -2.054      -0.635
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662        -0.000123     -0.002295     -0.010179
      0.32492     -4.15455      4.77308        -0.004606     -0.003445     -0.000670
      1.21645     -2.36188      4.80456         0.003522      0.012719     -0.001921
      0.25863     -1.98177      5.16329        -0.001292     -0.000720     -0.003898
      1.42944     -2.43931      3.74009         0.001240     -0.001074     -0.000009
      1.95580     -2.67757      5.53679        -0.003471     -0.001250      0.001512
     -5.02586     -1.76461      9.71724         0.001267     -0.000157     -0.003576
     -4.20411     -3.37859      7.78882        -0.002421      0.006503      0.000089
     -3.33760     -0.86525      7.87201        -0.000851     -0.001415      0.000937
     -1.75644      0.13194      9.79171         0.001429      0.001678      0.004770
     -1.74383      1.34494      2.42577        -0.008312      0.001943     -0.006004
     -1.71738      1.12234      7.34569         0.000095     -0.001038      0.001500
     -1.04263      1.89666      4.89506        -0.002555      0.001148      0.003394
     -0.78715      3.52100      6.96736         0.001621     -0.002112      0.001375
     -0.73928     -1.33841      7.78506         0.002218     -0.002400      0.000559
     -0.52657     -1.04451     11.90052        -0.001664      0.003764     -0.000614
     -4.46651      1.93464      9.65242         0.001844      0.003229      0.003257
      0.72540     -3.49356      7.69117        -0.004455     -0.026505      0.004179
      0.84578      5.57066      6.65886         0.003906      0.003172      0.000241
      0.77324      1.10142      3.07490        -0.045349      0.002929     -0.001547
      0.88040     -1.86729      9.83241        -0.001114     -0.002496     -0.001573
      0.87956      1.42671      6.69255        -0.000158      0.001239      0.002675
      1.47805     -4.92019      9.80412        -0.014707     -0.010171     -0.025079
      1.92772     -1.14818      7.53202        -0.002037     -0.004069      0.001995
      1.94915     -0.51382      4.85102        -0.009288     -0.019405      0.018071
     -2.09022      1.05670     12.22517        -0.031505      0.009375      0.018980
     -5.85307     -1.32821      7.24034        -0.000552     -0.001624     -0.000242
     -1.75005      5.95488      7.16894         0.002846     -0.020704     -0.011667
      3.37497      1.20157      3.38140         0.478837      0.256266      0.003113
      3.69554      0.89682      6.61212         0.003182      0.001906     -0.001742
      4.54288      3.39131      6.99062         0.000450     -0.000205     -0.004420
     -4.60341     -1.84005      8.14809        -0.000743     -0.002136     -0.001362
     -1.87268     -0.24974      8.20129        -0.001162     -0.001574     -0.003692
     -1.86761     -0.30549     11.36276         0.003038     -0.021098     -0.012511
     -0.66374      5.03098      6.38562        -0.014752      0.008040      0.006716
     -0.60652      1.96169      6.47255         0.000760      0.000420     -0.003608
     -0.56727      1.96822      3.34194         0.020173     -0.011912     -0.002726
      0.73085     -1.93574      8.22386        -0.000505      0.014449      0.002936
      0.75634     -1.94234     11.43889         0.004490      0.002336      0.003243
      0.88212     -4.99706      8.30368        -0.196701     -0.074773     -0.003296
      2.09081      0.23429      3.39605        -0.177155     -0.116136     -0.000279
      4.92836      1.87816      6.46508        -0.005439     -0.002403      0.021072
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26298813 eV

  ML energy  without entropy=     -319.26298813  ML energy(sigma->0) =     -319.26298813

      MLFF:  cpu time      0.0212: real time      0.0226
     LOOP+:  cpu time      0.0212: real time      0.0226
 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:    -14.42439   -14.14519   -13.44512     1.03390    -1.03594    -0.31704
  in kB     -28.72370   -28.16772   -26.77365     2.05883    -2.06289    -0.63133
  external pressure =      -27.89 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.89 kB
  Total+kin.   -28.724     -28.168     -26.774       2.059      -2.063      -0.631
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662         0.002053      0.001223      0.006351
      0.32492     -4.15455      4.77308        -0.002559     -0.000013      0.001905
      1.21645     -2.36188      4.80456        -0.003673     -0.009077     -0.000266
      0.25863     -1.98177      5.16329        -0.000703      0.001474     -0.003578
      1.42944     -2.43931      3.74009         0.002072      0.000110      0.001538
      1.95580     -2.67757      5.53679        -0.002340      0.001890      0.001204
     -5.02586     -1.76461      9.71724        -0.000746      0.001154      0.004063
     -4.20411     -3.37859      7.78882        -0.000693      0.000425      0.001873
     -3.33760     -0.86525      7.87201        -0.001942     -0.001853      0.001338
     -1.75644      0.13194      9.79171         0.001083      0.000133     -0.000160
     -1.74383      1.34494      2.42577         0.001470     -0.000445      0.003028
     -1.71738      1.12234      7.34569         0.000627      0.000208      0.000279
     -1.04263      1.89666      4.89506         0.001703     -0.000126     -0.000732
     -0.78715      3.52100      6.96736        -0.001044      0.005269      0.001532
     -0.73928     -1.33841      7.78506        -0.002000      0.003171     -0.000391
     -0.52657     -1.04451     11.90052         0.001337     -0.000704     -0.000512
     -4.46651      1.93464      9.65242         0.001534      0.003183      0.003149
      0.72540     -3.49356      7.69117         0.019224      0.030620     -0.005818
      0.84578      5.57066      6.65886        -0.004580     -0.000463      0.000672
      0.77324      1.10142      3.07490         0.005660     -0.007774      0.000863
      0.88040     -1.86729      9.83241        -0.000734      0.001992      0.004125
      0.87956      1.42671      6.69255         0.000646      0.000180     -0.000203
      1.47805     -4.92019      9.80412         0.012597     -0.001673      0.013313
      1.92772     -1.14818      7.53202         0.001722      0.005178     -0.003597
      1.94915     -0.51382      4.85102         0.013710      0.012042     -0.013840
     -2.09022      1.05670     12.22517         0.003225     -0.009527     -0.003081
     -5.85307     -1.32821      7.24034         0.000564     -0.001349      0.001168
     -1.75005      5.95488      7.16894         0.011239      0.024430      0.015520
      3.38497      1.21157      3.38140        -0.256912     -0.210790     -0.001345
      3.69554      0.89682      6.61212        -0.002929     -0.002283     -0.000449
      4.54288      3.39131      6.99062        -0.000864      0.002764      0.000329
     -4.60341     -1.84005      8.14809        -0.000596      0.000105     -0.004794
     -1.87268     -0.24974      8.20129         0.001492     -0.003754     -0.001982
     -1.86761     -0.30549     11.36276         0.003421      0.001829      0.000855
     -0.66374      5.03098      6.38562         0.008485     -0.009380     -0.011003
     -0.60652      1.96169      6.47255         0.000030     -0.002074     -0.000877
     -0.56727      1.96822      3.34194        -0.002738      0.004162     -0.001601
      0.73085     -1.93574      8.22386         0.000942     -0.016547     -0.004582
      0.75634     -1.94234     11.43889         0.003262      0.000194     -0.000520
      0.88212     -4.99706      8.30368         0.079142      0.065928      0.003597
      2.09081      0.23429      3.39605         0.105651      0.108503      0.000513
      4.92836      1.87816      6.46508         0.002161      0.001667     -0.007889
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26431741 eV

  ML energy  without entropy=     -319.26431741  ML energy(sigma->0) =     -319.26431741

      MLFF:  cpu time      0.0213: real time      0.0220
     LOOP+:  cpu time      0.0213: real time      0.0220
 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:    -14.41894   -13.99750   -13.40222     1.15201    -1.02156    -0.32688
  in kB     -28.71284   -27.87362   -26.68822     2.29403    -2.03425    -0.65093
  external pressure =      -27.76 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.76 kB
  Total+kin.   -28.713     -27.874     -26.688       2.294      -2.034      -0.651
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662         0.001608     -0.003772     -0.008769
      0.32492     -4.15455      4.77308        -0.004096     -0.004619     -0.000521
      1.21645     -2.36188      4.80456         0.002899      0.011087     -0.000867
      0.25863     -1.98177      5.16329        -0.001035     -0.000816     -0.004040
      1.42944     -2.43931      3.74009         0.001300     -0.001201     -0.000566
      1.95580     -2.67757      5.53679        -0.003431     -0.001338      0.001528
     -5.02586     -1.76461      9.71724         0.001238     -0.000878     -0.006155
     -4.20411     -3.37859      7.78882        -0.000248      0.001863      0.000234
     -3.33760     -0.86525      7.87201        -0.000705     -0.002208     -0.000325
     -1.75644      0.13194      9.79171         0.002329      0.000355     -0.001560
     -1.74383      1.34494      2.42577        -0.001474      0.000802     -0.001343
     -1.71738      1.12234      7.34569         0.000672     -0.001678      0.000667
     -1.04263      1.89666      4.89506         0.000037     -0.000470     -0.000743
     -0.78715      3.52100      6.96736         0.001805     -0.004435      0.000457
     -0.73928     -1.33841      7.78506         0.002426     -0.003824     -0.000060
     -0.52657     -1.04451     11.90052         0.002594     -0.000642     -0.001670
     -4.46651      1.93464      9.65242         0.001190      0.003050      0.003056
      0.72540     -3.49356      7.69117        -0.017506     -0.031362      0.005887
      0.84578      5.57066      6.65886         0.003312     -0.000730     -0.002555
      0.77324      1.10142      3.07490        -0.004231      0.006797     -0.000361
      0.88040     -1.86729      9.83241        -0.001004     -0.002794     -0.003204
      0.87956      1.42671      6.69255         0.000156      0.000835      0.001713
      1.47805     -4.92019      9.80412        -0.009773      0.001426     -0.011209
      1.92772     -1.14818      7.53202        -0.003006     -0.004942      0.001902
      1.94915     -0.51382      4.85102        -0.014623     -0.010388      0.016420
     -2.09022      1.05670     12.22517        -0.002995      0.009172      0.002055
     -5.85307     -1.32821      7.24034         0.000332     -0.002404     -0.000419
     -1.75005      5.95488      7.16894        -0.008417     -0.022166     -0.014448
      3.38497      1.19157      3.38140         0.257874      0.209659      0.002746
      3.69554      0.89682      6.61212         0.001110      0.002108     -0.000528
      4.54288      3.39131      6.99062         0.000053      0.000620     -0.002832
     -4.60341     -1.84005      8.14809        -0.002026      0.001410      0.001026
     -1.87268     -0.24974      8.20129        -0.002100      0.000217      0.000281
     -1.86761     -0.30549     11.36276        -0.001768     -0.006224     -0.000222
     -0.66374      5.03098      6.38562        -0.012900      0.012434      0.010303
     -0.60652      1.96169      6.47255         0.000048      0.003151     -0.000156
     -0.56727      1.96822      3.34194         0.003146     -0.000627     -0.000570
      0.73085     -1.93574      8.22386        -0.000051      0.017549      0.004881
      0.75634     -1.94234     11.43889         0.001333      0.003856      0.004589
      0.88212     -4.99706      8.30368        -0.078550     -0.063549     -0.002780
      2.09081      0.23429      3.39605        -0.112500     -0.113657     -0.001550
      4.92836      1.87816      6.46508        -0.003024     -0.001670      0.009705
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26434224 eV

  ML energy  without entropy=     -319.26434224  ML energy(sigma->0) =     -319.26434224

      MLFF:  cpu time      0.0218: real time      0.0224
     LOOP+:  cpu time      0.0218: real time      0.0224
 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:    -14.43184   -14.08364   -13.40874     1.09471    -1.03921    -0.30584
  in kB     -28.73853   -28.04515   -26.70120     2.17993    -2.06941    -0.60903
  external pressure =      -27.83 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.83 kB
  Total+kin.   -28.739     -28.045     -26.701       2.180      -2.069      -0.609
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662         0.005662      0.000366     -0.005159
      0.32492     -4.15455      4.77308        -0.003050     -0.004599      0.000677
      1.21645     -2.36188      4.80456         0.002663      0.010702      0.001101
      0.25863     -1.98177      5.16329        -0.001619      0.000080     -0.003999
      1.42944     -2.43931      3.74009         0.001420     -0.001600     -0.000292
      1.95580     -2.67757      5.53679        -0.002585     -0.001051      0.001727
     -5.02586     -1.76461      9.71724        -0.000042      0.000889      0.001299
     -4.20411     -3.37859      7.78882        -0.000103      0.001282      0.001530
     -3.33760     -0.86525      7.87201        -0.001362     -0.001943      0.001276
     -1.75644      0.13194      9.79171         0.001287      0.000491      0.000965
     -1.74383      1.34494      2.42577         0.001954      0.000054      0.003814
     -1.71738      1.12234      7.34569        -0.000084     -0.000483      0.001208
     -1.04263      1.89666      4.89506         0.001397     -0.000083     -0.001001
     -0.78715      3.52100      6.96736        -0.000504      0.003033      0.001127
     -0.73928     -1.33841      7.78506        -0.000171     -0.000715      0.000112
     -0.52657     -1.04451     11.90052         0.000370      0.001103     -0.001004
     -4.46651      1.93464      9.65242         0.000102      0.001374      0.003790
      0.72540     -3.49356      7.69117        -0.003616     -0.009563     -0.004714
      0.84578      5.57066      6.65886        -0.001965      0.001241     -0.000612
      0.77324      1.10142      3.07490         0.006022     -0.000802     -0.005916
      0.88040     -1.86729      9.83241        -0.001143     -0.000110     -0.000267
      0.87956      1.42671      6.69255        -0.001266      0.001279      0.001636
      1.47805     -4.92019      9.80412         0.016045      0.006901      0.008221
      1.92772     -1.14818      7.53202        -0.001607     -0.001592      0.000675
      1.94915     -0.51382      4.85102        -0.012145     -0.015318      0.003267
     -2.09022      1.05670     12.22517        -0.014519      0.001994     -0.000860
     -5.85307     -1.32821      7.24034         0.000759     -0.001272      0.001018
     -1.75005      5.95488      7.16894         0.007732      0.016618      0.001263
      3.38497      1.20157      3.39140        -0.003459     -0.003756     -0.048906
      3.69554      0.89682      6.61212         0.000139     -0.000225      0.004759
      4.54288      3.39131      6.99062        -0.000745      0.003900      0.000469
     -4.60341     -1.84005      8.14809        -0.001215      0.000431     -0.003548
     -1.87268     -0.24974      8.20129        -0.000096     -0.002011     -0.002505
     -1.86761     -0.30549     11.36276         0.003513     -0.006652     -0.002720
     -0.66374      5.03098      6.38562         0.001539     -0.004591     -0.004331
     -0.60652      1.96169      6.47255         0.001212     -0.001195     -0.000757
     -0.56727      1.96822      3.34194        -0.003298      0.002618     -0.002167
      0.73085     -1.93574      8.22386         0.001223      0.003383      0.001016
      0.75634     -1.94234     11.43889         0.003299     -0.001210      0.001881
      0.88212     -4.99706      8.30368         0.002219      0.004278      0.029697
      2.09081      0.23429      3.39605        -0.003117     -0.001700      0.025690
      4.92836      1.87816      6.46508        -0.000846     -0.001549     -0.009457
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26513996 eV

  ML energy  without entropy=     -319.26513996  ML energy(sigma->0) =     -319.26513996

      MLFF:  cpu time      0.0199: real time      0.0262
     LOOP+:  cpu time      0.0199: real time      0.0262
 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:    -14.42428   -14.05859   -13.43930     1.08642    -1.01805    -0.33798
  in kB     -28.72348   -27.99527   -26.76206     2.16342    -2.02727    -0.67304
  external pressure =      -27.83 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.83 kB
  Total+kin.   -28.723     -27.995     -26.762       2.163      -2.027      -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)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662        -0.001936     -0.002836      0.002773
      0.32492     -4.15455      4.77308        -0.003649     -0.000038      0.000668
      1.21645     -2.36188      4.80456        -0.003419     -0.008669     -0.002272
      0.25863     -1.98177      5.16329        -0.000145      0.000570     -0.003603
      1.42944     -2.43931      3.74009         0.001946      0.000528      0.001255
      1.95580     -2.67757      5.53679        -0.003186      0.001578      0.001047
     -5.02586     -1.76461      9.71724         0.000529     -0.000614     -0.003381
     -4.20411     -3.37859      7.78882        -0.000841      0.001012      0.000574
     -3.33760     -0.86525      7.87201        -0.001283     -0.002117     -0.000263
     -1.75644      0.13194      9.79171         0.002136     -0.000014     -0.002687
     -1.74383      1.34494      2.42577        -0.001962      0.000306     -0.002130
     -1.71738      1.12234      7.34569         0.001386     -0.000994     -0.000262
     -1.04263      1.89666      4.89506         0.000340     -0.000505     -0.000462
     -0.78715      3.52100      6.96736         0.001273     -0.002216      0.000841
     -0.73928     -1.33841      7.78506         0.000606      0.000048     -0.000557
     -0.52657     -1.04451     11.90052         0.003568     -0.002459     -0.001190
     -4.46651      1.93464      9.65242         0.002677      0.004897      0.002428
      0.72540     -3.49356      7.69117         0.005012      0.008354      0.004960
      0.84578      5.57066      6.65886         0.000702     -0.002457     -0.001265
      0.77324      1.10142      3.07490        -0.004691     -0.000191      0.006408
      0.88040     -1.86729      9.83241        -0.000592     -0.000700      0.001173
      0.87956      1.42671      6.69255         0.002072     -0.000272     -0.000113
      1.47805     -4.92019      9.80412        -0.013074     -0.006983     -0.006099
      1.92772     -1.14818      7.53202         0.000312      0.001784     -0.002339
      1.94915     -0.51382      4.85102         0.011320      0.016845     -0.000804
     -2.09022      1.05670     12.22517         0.014965     -0.002325     -0.000174
     -5.85307     -1.32821      7.24034         0.000132     -0.002481     -0.000274
     -1.75005      5.95488      7.16894        -0.004743     -0.014202      0.000075
      3.38497      1.20157      3.37140         0.001580      0.000345      0.050237
      3.69554      0.89682      6.61212        -0.001932      0.000052     -0.005621
      4.54288      3.39131      6.99062        -0.000075     -0.000509     -0.002955
     -4.60341     -1.84005      8.14809        -0.001414      0.001090     -0.000217
     -1.87268     -0.24974      8.20129        -0.000537     -0.001504      0.000807
     -1.86761     -0.30549     11.36276        -0.001870      0.002301      0.003374
     -0.66374      5.03098      6.38562        -0.005888      0.007604      0.003591
     -0.60652      1.96169      6.47255        -0.001154      0.002274     -0.000264
     -0.56727      1.96822      3.34194         0.003714      0.000904     -0.000001
      0.73085     -1.93574      8.22386        -0.000334     -0.002241     -0.000701
      0.75634     -1.94234     11.43889         0.001303      0.005263      0.002205
      0.88212     -4.99706      8.30368        -0.005170     -0.002402     -0.029092
      2.09081      0.23429      3.39605         0.002391     -0.000540     -0.026959
      4.92836      1.87816      6.46508        -0.000071      0.001510      0.011265
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26512635 eV

  ML energy  without entropy=     -319.26512635  ML energy(sigma->0) =     -319.26512635

      MLFF:  cpu time      0.0256: real time      0.0260
     LOOP+:  cpu time      0.0256: real time      0.0260
 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:    -14.39905   -13.95228   -13.41600     1.20320    -1.08132    -0.39486
  in kB     -28.67325   -27.78357   -26.71566     2.39596    -2.15327    -0.78630
  external pressure =      -27.72 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.72 kB
  Total+kin.   -28.673     -27.784     -26.716       2.396      -2.153      -0.786
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662         0.164344      0.060273      0.006920
      0.32492     -4.15455      4.77308        -0.003132     -0.001611      0.000896
      1.21645     -2.36188      4.80456        -0.002728     -0.005881     -0.000094
      0.25863     -1.98177      5.16329        -0.000510      0.001397     -0.003783
      1.42944     -2.43931      3.74009         0.002243      0.001014      0.000611
      1.95580     -2.67757      5.53679        -0.002496      0.001392      0.001146
     -5.02586     -1.76461      9.71724         0.000441      0.000363     -0.000232
     -4.20411     -3.37859      7.78882         0.003071      0.005943      0.002706
     -3.33760     -0.86525      7.87201        -0.000462     -0.001562      0.000609
     -1.75644      0.13194      9.79171         0.002170      0.000271     -0.001770
     -1.74383      1.34494      2.42577         0.037289      0.012019      0.017702
     -1.71738      1.12234      7.34569         0.004818     -0.000065     -0.000457
     -1.04263      1.89666      4.89506         0.004495     -0.000496      0.008267
     -0.78715      3.52100      6.96736         0.002317     -0.002892      0.001120
     -0.73928     -1.33841      7.78506         0.003253      0.000551     -0.001213
     -0.52657     -1.04451     11.90052         0.000887      0.001122     -0.001486
     -4.46651      1.93464      9.65242         0.001385      0.003207      0.003117
      0.72540     -3.49356      7.69117         0.000600      0.005033     -0.003112
      0.84578      5.57066      6.65886        -0.001080     -0.001240     -0.001053
      0.77324      1.10142      3.07490         0.008025     -0.003225      0.003451
      0.88040     -1.86729      9.83241        -0.000089      0.002348     -0.004533
      0.87956      1.42671      6.69255         0.027337     -0.006142      0.002014
      1.47805     -4.92019      9.80412         0.010778      0.013269     -0.025117
      1.92772     -1.14818      7.53202         0.009878      0.015522     -0.008873
      1.94915     -0.51382      4.85102         0.006683      0.009587      0.015583
     -2.09022      1.05670     12.22517         0.000516     -0.001599     -0.004051
     -5.85307     -1.32821      7.24034         0.001638      0.000317      0.000508
     -1.75005      5.95488      7.16894         0.001452      0.001273      0.002778
      3.38497      1.20157      3.38140        -0.004990     -0.003595      0.001742
      3.70554      0.89682      6.61212        -0.462516     -0.265047      0.016242
      4.54288      3.39131      6.99062        -0.002456      0.020996     -0.000830
     -4.60341     -1.84005      8.14809        -0.002639     -0.001869     -0.003093
     -1.87268     -0.24974      8.20129        -0.002784     -0.002385      0.000441
     -1.86761     -0.30549     11.36276         0.001022     -0.001398      0.002041
     -0.66374      5.03098      6.38562        -0.002004      0.002775     -0.001598
     -0.60652      1.96169      6.47255        -0.012327      0.006009     -0.004490
     -0.56727      1.96822      3.34194        -0.015117     -0.003522     -0.016008
      0.73085     -1.93574      8.22386        -0.005962     -0.007031      0.006866
      0.75634     -1.94234     11.43889         0.002186     -0.007693      0.005381
      0.88212     -4.99706      8.30368         0.007328      0.002122      0.015757
      2.09081      0.23429      3.39605        -0.001118      0.002657     -0.010550
      4.92836      1.87816      6.46508         0.218251      0.147790     -0.023556
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26306348 eV

  ML energy  without entropy=     -319.26306348  ML energy(sigma->0) =     -319.26306348

      MLFF:  cpu time      0.0301: real time      0.0308
     LOOP+:  cpu time      0.0301: real time      0.0308
 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:    -14.43710   -14.17695   -13.43111     0.99420    -0.97698    -0.24882
  in kB     -28.74900   -28.23096   -26.74576     1.97978    -1.94550    -0.49549
  external pressure =      -27.91 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.91 kB
  Total+kin.   -28.749     -28.231     -26.746       1.980      -1.945      -0.495
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662        -0.169649     -0.067657     -0.010176
      0.32492     -4.15455      4.77308        -0.003523     -0.003030      0.000481
      1.21645     -2.36188      4.80456         0.001991      0.007970     -0.001080
      0.25863     -1.98177      5.16329        -0.001293     -0.000773     -0.003837
      1.42944     -2.43931      3.74009         0.001118     -0.002073      0.000354
      1.95580     -2.67757      5.53679        -0.003255     -0.000916      0.001626
     -5.02586     -1.76461      9.71724         0.000049     -0.000088     -0.001877
     -4.20411     -3.37859      7.78882        -0.004014     -0.003611     -0.000597
     -3.33760     -0.86525      7.87201        -0.002194     -0.002502      0.000400
     -1.75644      0.13194      9.79171         0.001241      0.000203      0.000032
     -1.74383      1.34494      2.42577        -0.036846     -0.011391     -0.015864
     -1.71738      1.12234      7.34569        -0.003539     -0.001422      0.001424
     -1.04263      1.89666      4.89506        -0.002789     -0.000081     -0.009754
     -0.78715      3.52100      6.96736        -0.001539      0.003726      0.000853
     -0.73928     -1.33841      7.78506        -0.002835     -0.001206      0.000780
     -0.52657     -1.04451     11.90052         0.003069     -0.002509     -0.000704
     -4.46651      1.93464      9.65242         0.001337      0.003024      0.003083
      0.72540     -3.49356      7.69117         0.000799     -0.006217      0.003352
      0.84578      5.57066      6.65886        -0.000170      0.000009     -0.000824
      0.77324      1.10142      3.07490        -0.006748      0.002245     -0.002937
      0.88040     -1.86729      9.83241        -0.001645     -0.003149      0.005471
      0.87956      1.42671      6.69255        -0.026860      0.007265     -0.000455
      1.47805     -4.92019      9.80412        -0.008073     -0.013278      0.027335
      1.92772     -1.14818      7.53202        -0.011259     -0.015505      0.007363
      1.94915     -0.51382      4.85102        -0.007409     -0.007918     -0.013156
     -2.09022      1.05670     12.22517        -0.000136      0.001249      0.002953
     -5.85307     -1.32821      7.24034        -0.000761     -0.004079      0.000238
     -1.75005      5.95488      7.16894         0.001614      0.001221     -0.001465
      3.38497      1.20157      3.38140         0.003222      0.000444     -0.000329
      3.68554      0.89682      6.61212         0.461185      0.260654     -0.015123
      4.54288      3.39131      6.99062         0.001627     -0.017913     -0.001735
     -4.60341     -1.84005      8.14809         0.000018      0.003365     -0.000658
     -1.87268     -0.24974      8.20129         0.002193     -0.001109     -0.002159
     -1.86761     -0.30549     11.36276         0.000620     -0.002870     -0.001348
     -0.66374      5.03098      6.38562        -0.002413      0.000239      0.000900
     -0.60652      1.96169      6.47255         0.012447     -0.004970      0.003448
     -0.56727      1.96822      3.34194         0.015578      0.006981      0.013826
      0.73085     -1.93574      8.22386         0.006895      0.008144     -0.006651
      0.75634     -1.94234     11.43889         0.002415      0.011826     -0.001338
      0.88212     -4.99706      8.30368        -0.009084      0.000292     -0.015106
      2.09081      0.23429      3.39605        -0.000798     -0.005838      0.009361
      4.92836      1.87816      6.46508        -0.210584     -0.138750      0.023894
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26308007 eV

  ML energy  without entropy=     -319.26308007  ML energy(sigma->0) =     -319.26308007

      MLFF:  cpu time      0.0326: real time      0.0332
     LOOP+:  cpu time      0.0326: real time      0.0332
 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:    -14.32698   -13.92350   -13.42346     1.21072    -1.05005    -0.37465
  in kB     -28.52973   -27.72626   -26.73052     2.41094    -2.09099    -0.74606
  external pressure =      -27.66 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.66 kB
  Total+kin.   -28.530     -27.726     -26.731       2.411      -2.091      -0.746
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662         0.066141      0.041167      0.002822
      0.32492     -4.15455      4.77308        -0.003021     -0.001727      0.000863
      1.21645     -2.36188      4.80456        -0.001502     -0.003458      0.000162
      0.25863     -1.98177      5.16329        -0.000754      0.000945     -0.003742
      1.42944     -2.43931      3.74009         0.002204      0.000464      0.000429
      1.95580     -2.67757      5.53679        -0.003171      0.000146      0.000695
     -5.02586     -1.76461      9.71724         0.000430      0.000523     -0.000417
     -4.20411     -3.37859      7.78882         0.000794      0.001939      0.001454
     -3.33760     -0.86525      7.87201        -0.000779     -0.001640      0.000536
     -1.75644      0.13194      9.79171         0.001570      0.000566     -0.001401
     -1.74383      1.34494      2.42577         0.009094     -0.003806      0.004573
     -1.71738      1.12234      7.34569         0.000152     -0.000999      0.000874
     -1.04263      1.89666      4.89506         0.001371     -0.000351      0.000747
     -0.78715      3.52100      6.96736         0.000316      0.000580      0.001214
     -0.73928     -1.33841      7.78506         0.003010      0.000131     -0.001396
     -0.52657     -1.04451     11.90052        -0.000456      0.002739     -0.001442
     -4.46651      1.93464      9.65242         0.001356      0.003150      0.003027
      0.72540     -3.49356      7.69117         0.001583      0.003864     -0.002404
      0.84578      5.57066      6.65886        -0.001394     -0.000339     -0.000729
      0.77324      1.10142      3.07490         0.003128     -0.001815      0.001502
      0.88040     -1.86729      9.83241         0.000340      0.002927     -0.006563
      0.87956      1.42671      6.69255         0.001223     -0.004201      0.000829
      1.47805     -4.92019      9.80412         0.010555     -0.000524     -0.013118
      1.92772     -1.14818      7.53202         0.013389      0.011515     -0.008558
      1.94915     -0.51382      4.85102         0.008196      0.003752      0.012749
     -2.09022      1.05670     12.22517         0.000234     -0.000629     -0.002522
     -5.85307     -1.32821      7.24034         0.003966      0.002200      0.001190
     -1.75005      5.95488      7.16894         0.001172      0.001419      0.002250
      3.38497      1.20157      3.38140        -0.002896     -0.003769      0.000561
      3.69554      0.90682      6.61212        -0.266302     -0.221457      0.014620
      4.54288      3.39131      6.99062         0.013700      0.037091     -0.000197
     -4.60341     -1.84005      8.14809        -0.003753     -0.000576     -0.003361
     -1.87268     -0.24974      8.20129        -0.001263     -0.001412     -0.000359
     -1.86761     -0.30549     11.36276         0.002852     -0.003357      0.001394
     -0.66374      5.03098      6.38562        -0.001612      0.000428     -0.001143
     -0.60652      1.96169      6.47255        -0.000055      0.000632     -0.001026
     -0.56727      1.96822      3.34194        -0.005028      0.001101     -0.004994
      0.73085     -1.93574      8.22386        -0.006002     -0.005062      0.007085
      0.75634     -1.94234     11.43889         0.002054     -0.015040      0.008382
      0.88212     -4.99706      8.30368         0.003432      0.002378      0.009914
      2.09081      0.23429      3.39605        -0.000823      0.002594     -0.006863
      4.92836      1.87816      6.46508         0.146551      0.147909     -0.017638
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26427594 eV

  ML energy  without entropy=     -319.26427594  ML energy(sigma->0) =     -319.26427594

      MLFF:  cpu time      0.0229: real time      0.0327
     LOOP+:  cpu time      0.0229: real time      0.0327
 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:    -14.51599   -14.21898   -13.42386     0.97557    -1.00756    -0.26995
  in kB     -28.90611   -28.31466   -26.73131     1.94268    -2.00639    -0.53756
  external pressure =      -27.98 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.98 kB
  Total+kin.   -28.906     -28.315     -26.731       1.943      -2.006      -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)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662        -0.063789     -0.043418     -0.005358
      0.32492     -4.15455      4.77308        -0.003633     -0.002913      0.000515
      1.21645     -2.36188      4.80456         0.000750      0.005516     -0.001322
      0.25863     -1.98177      5.16329        -0.001040     -0.000314     -0.003877
      1.42944     -2.43931      3.74009         0.001152     -0.001524      0.000533
      1.95580     -2.67757      5.53679        -0.002582      0.000359      0.002085
     -5.02586     -1.76461      9.71724         0.000065     -0.000258     -0.001690
     -4.20411     -3.37859      7.78882        -0.001725      0.000356      0.000667
     -3.33760     -0.86525      7.87201        -0.001864     -0.002418      0.000470
     -1.75644      0.13194      9.79171         0.001842     -0.000082     -0.000351
     -1.74383      1.34494      2.42577        -0.009293      0.004132     -0.002982
     -1.71738      1.12234      7.34569         0.001171     -0.000476      0.000064
     -1.04263      1.89666      4.89506         0.000370     -0.000232     -0.002201
     -0.78715      3.52100      6.96736         0.000471      0.000201      0.000750
     -0.73928     -1.33841      7.78506        -0.002605     -0.000778      0.000950
     -0.52657     -1.04451     11.90052         0.004396     -0.004094     -0.000748
     -4.46651      1.93464      9.65242         0.001368      0.003081      0.003173
      0.72540     -3.49356      7.69117        -0.000177     -0.005055      0.002654
      0.84578      5.57066      6.65886         0.000140     -0.000898     -0.001155
      0.77324      1.10142      3.07490        -0.001866      0.000842     -0.000997
      0.88040     -1.86729      9.83241        -0.002075     -0.003699      0.007461
      0.87956      1.42671      6.69255        -0.000370      0.005180      0.000695
      1.47805     -4.92019      9.80412        -0.007767      0.000308      0.015402
      1.92772     -1.14818      7.53202        -0.014811     -0.011343      0.006957
      1.94915     -0.51382      4.85102        -0.009002     -0.001998     -0.010331
     -2.09022      1.05670     12.22517         0.000145      0.000291      0.001418
     -5.85307     -1.32821      7.24034        -0.003066     -0.005943     -0.000435
     -1.75005      5.95488      7.16894         0.001884      0.001073     -0.000944
      3.38497      1.20157      3.38140         0.001105      0.000622      0.000837
      3.69554      0.88682      6.61212         0.259291      0.217996     -0.014692
      4.54288      3.39131      6.99062        -0.014220     -0.033350     -0.002243
     -4.60341     -1.84005      8.14809         0.001090      0.002098     -0.000413
     -1.87268     -0.24974      8.20129         0.000649     -0.002112     -0.001331
     -1.86761     -0.30549     11.36276        -0.001185     -0.000939     -0.000691
     -0.66374      5.03098      6.38562        -0.002803      0.002628      0.000446
     -0.60652      1.96169      6.47255         0.000066      0.000485     -0.000010
     -0.56727      1.96822      3.34194         0.005543      0.002389      0.002837
      0.73085     -1.93574      8.22386         0.006887      0.006113     -0.006786
      0.75634     -1.94234     11.43889         0.002546      0.019014     -0.004293
      0.88212     -4.99706      8.30368        -0.005222     -0.000006     -0.009258
      2.09081      0.23429      3.39605        -0.001018     -0.005767      0.005650
      4.92836      1.87816      6.46508        -0.140819     -0.145067      0.018547
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26428868 eV

  ML energy  without entropy=     -319.26428868  ML energy(sigma->0) =     -319.26428868

      MLFF:  cpu time      0.0198: real time      0.0318
     LOOP+:  cpu time      0.0198: real time      0.0318
 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:    -14.47062   -14.08037   -13.44902     1.05279    -1.01453    -0.29813
  in kB     -28.81576   -28.03865   -26.78143     2.09644    -2.02026    -0.59367
  external pressure =      -27.88 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.88 kB
  Total+kin.   -28.816     -28.039     -26.781       2.096      -2.020      -0.594
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662         0.013721      0.003733      0.013262
      0.32492     -4.15455      4.77308        -0.003051     -0.001607      0.000317
      1.21645     -2.36188      4.80456        -0.001880     -0.004404      0.000753
      0.25863     -1.98177      5.16329        -0.000065      0.001514     -0.004053
      1.42944     -2.43931      3.74009         0.002091      0.000835      0.000651
      1.95580     -2.67757      5.53679        -0.002843      0.001489      0.001379
     -5.02586     -1.76461      9.71724         0.000353      0.000508     -0.000449
     -4.20411     -3.37859      7.78882         0.000851      0.002100      0.001338
     -3.33760     -0.86525      7.87201        -0.001275     -0.002011      0.000693
     -1.75644      0.13194      9.79171         0.001331      0.000383     -0.000257
     -1.74383      1.34494      2.42577         0.013002      0.003815     -0.001547
     -1.71738      1.12234      7.34569         0.000342     -0.000584      0.000805
     -1.04263      1.89666      4.89506         0.001365     -0.000231     -0.000322
     -0.78715      3.52100      6.96736         0.000219      0.001209      0.001344
     -0.73928     -1.33841      7.78506        -0.000885     -0.001187      0.000167
     -0.52657     -1.04451     11.90052         0.001189      0.000111     -0.000845
     -4.46651      1.93464      9.65242         0.001404      0.002987      0.003471
      0.72540     -3.49356      7.69117         0.000564     -0.004926      0.002083
      0.84578      5.57066      6.65886        -0.000963      0.000036     -0.000373
      0.77324      1.10142      3.07490         0.003908     -0.001896      0.001234
      0.88040     -1.86729      9.83241        -0.001177     -0.001172      0.000444
      0.87956      1.42671      6.69255        -0.001562      0.001230     -0.002391
      1.47805     -4.92019      9.80412        -0.013704     -0.011229      0.012302
      1.92772     -1.14818      7.53202        -0.006565     -0.006326     -0.001284
      1.94915     -0.51382      4.85102         0.007321      0.007303      0.004310
     -2.09022      1.05670     12.22517        -0.000830      0.001378      0.002258
     -5.85307     -1.32821      7.24034         0.000824     -0.001298      0.000716
     -1.75005      5.95488      7.16894         0.001365      0.002231      0.002173
      3.38497      1.20157      3.38140         0.000343     -0.001538      0.005833
      3.69554      0.89682      6.62212         0.014918      0.014845     -0.046433
      4.54288      3.39131      6.99062         0.001759      0.009142     -0.007354
     -4.60341     -1.84005      8.14809        -0.001664      0.000017     -0.002262
     -1.87268     -0.24974      8.20129         0.000055     -0.001708     -0.001193
     -1.86761     -0.30549     11.36276         0.002122     -0.004161     -0.001459
     -0.66374      5.03098      6.38562        -0.001320     -0.000317     -0.001988
     -0.60652      1.96169      6.47255         0.000516     -0.000025     -0.001329
     -0.56727      1.96822      3.34194        -0.005431      0.001285     -0.003706
      0.73085     -1.93574      8.22386         0.003135      0.005582     -0.001394
      0.75634     -1.94234     11.43889         0.002608      0.000778      0.002275
      0.88212     -4.99706      8.30368        -0.001527      0.003372     -0.011776
      2.09081      0.23429      3.39605        -0.005651     -0.001579     -0.005687
      4.92836      1.87816      6.46508        -0.024911     -0.019686      0.038297
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26514691 eV

  ML energy  without entropy=     -319.26514691  ML energy(sigma->0) =     -319.26514691

      MLFF:  cpu time      0.0197: real time      0.0304
     LOOP+:  cpu time      0.0197: real time      0.0304
 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:    -14.38529   -14.06210   -13.39920     1.12860    -1.04258    -0.34540
  in kB     -28.64584   -28.00226   -26.68221     2.24741    -2.07611    -0.68780
  external pressure =      -27.78 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.78 kB
  Total+kin.   -28.646     -28.002     -26.682       2.247      -2.076      -0.688
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662        -0.009167     -0.005863     -0.015458
      0.32492     -4.15455      4.77308        -0.003597     -0.003024      0.001058
      1.21645     -2.36188      4.80456         0.001143      0.006499     -0.001905
      0.25863     -1.98177      5.16329        -0.001735     -0.000895     -0.003560
      1.42944     -2.43931      3.74009         0.001270     -0.001896      0.000295
      1.95580     -2.67757      5.53679        -0.002925     -0.001009      0.001396
     -5.02586     -1.76461      9.71724         0.000140     -0.000241     -0.001663
     -4.20411     -3.37859      7.78882        -0.001808      0.000196      0.000770
     -3.33760     -0.86525      7.87201        -0.001371     -0.002050      0.000314
     -1.75644      0.13194      9.79171         0.002090      0.000092     -0.001492
     -1.74383      1.34494      2.42577        -0.013047     -0.003479      0.003159
     -1.71738      1.12234      7.34569         0.000973     -0.000891      0.000142
     -1.04263      1.89666      4.89506         0.000368     -0.000348     -0.001141
     -0.78715      3.52100      6.96736         0.000556     -0.000419      0.000624
     -0.73928     -1.33841      7.78506         0.001318      0.000529     -0.000605
     -0.52657     -1.04451     11.90052         0.002766     -0.001480     -0.001343
     -4.46651      1.93464      9.65242         0.001318      0.003244      0.002733
      0.72540     -3.49356      7.69117         0.000846      0.003761     -0.001851
      0.84578      5.57066      6.65886        -0.000297     -0.001252     -0.001503
      0.77324      1.10142      3.07490        -0.002664      0.000932     -0.000751
      0.88040     -1.86729      9.83241        -0.000558      0.000371      0.000467
      0.87956      1.42671      6.69255         0.002380     -0.000235      0.003906
      1.47805     -4.92019      9.80412         0.016673      0.011187     -0.010163
      1.92772     -1.14818      7.53202         0.005271      0.006536     -0.000427
      1.94915     -0.51382      4.85102        -0.008127     -0.005682     -0.001838
     -2.09022      1.05670     12.22517         0.001228     -0.001717     -0.003375
     -5.85307     -1.32821      7.24034         0.000057     -0.002465      0.000028
     -1.75005      5.95488      7.16894         0.001691      0.000239     -0.000885
      3.38497      1.20157      3.38140        -0.002140     -0.001617     -0.004546
      3.69554      0.89682      6.60212        -0.016438     -0.014459      0.045000
      4.54288      3.39131      6.99062        -0.002602     -0.005836      0.004845
     -4.60341     -1.84005      8.14809        -0.000962      0.001502     -0.001490
     -1.87268     -0.24974      8.20129        -0.000681     -0.001809     -0.000498
     -1.86761     -0.30549     11.36276        -0.000492     -0.000117      0.002159
     -0.66374      5.03098      6.38562        -0.003093      0.003381      0.001299
     -0.60652      1.96169      6.47255        -0.000481      0.001132      0.000287
     -0.56727      1.96822      3.34194         0.005937      0.002190      0.001547
      0.73085     -1.93574      8.22386        -0.002257     -0.004527      0.001690
      0.75634     -1.94234     11.43889         0.001980      0.003325      0.001771
      0.88212     -4.99706      8.30368        -0.000335     -0.001044      0.012482
      2.09081      0.23429      3.39605         0.003888     -0.001540      0.004525
      4.92836      1.87816      6.46508         0.022883      0.018777     -0.036005
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26515800 eV

  ML energy  without entropy=     -319.26515800  ML energy(sigma->0) =     -319.26515800

      MLFF:  cpu time      0.0197: real time      0.0252
     LOOP+:  cpu time      0.0197: real time      0.0252
 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:    -14.38655   -13.95704   -13.39695     1.07586    -1.01539    -0.34407
  in kB     -28.64834   -27.79306   -26.67773     2.14240    -2.02198    -0.68515
  external pressure =      -27.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.71 kB
  Total+kin.   -28.648     -27.793     -26.678       2.142      -2.022      -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)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662        -0.001862     -0.003839     -0.001762
      0.32492     -4.15455      4.77308        -0.003253     -0.002416      0.000687
      1.21645     -2.36188      4.80456        -0.000584      0.000549     -0.000850
      0.25863     -1.98177      5.16329        -0.000927      0.000545     -0.003646
      1.42944     -2.43931      3.74009         0.001586     -0.000531      0.000471
      1.95580     -2.67757      5.53679        -0.002862      0.000510      0.001518
     -5.02586     -1.76461      9.71724         0.000809      0.000523      0.002573
     -4.20411     -3.37859      7.78882         0.003943      0.001513      0.002754
     -3.33760     -0.86525      7.87201         0.002158     -0.000832      0.001573
     -1.75644      0.13194      9.79171         0.002800     -0.000656      0.001359
     -1.74383      1.34494      2.42577         0.008170     -0.015531      0.005000
     -1.71738      1.12234      7.34569         0.001290     -0.000756      0.000813
     -1.04263      1.89666      4.89506         0.001381     -0.000634      0.003215
     -0.78715      3.52100      6.96736         0.001295      0.000366      0.001819
     -0.73928     -1.33841      7.78506         0.000298     -0.000183     -0.000284
     -0.52657     -1.04451     11.90052         0.005277     -0.016771      0.000259
     -4.46651      1.93464      9.65242         0.001470      0.003225      0.003102
      0.72540     -3.49356      7.69117         0.000165     -0.000036     -0.000471
      0.84578      5.57066      6.65886         0.001957     -0.000830     -0.000286
      0.77324      1.10142      3.07490         0.004355     -0.001722      0.001309
      0.88040     -1.86729      9.83241        -0.007845      0.000302     -0.001197
      0.87956      1.42671      6.69255         0.002362      0.001077      0.001544
      1.47805     -4.92019      9.80412        -0.003760     -0.005294     -0.008629
      1.92772     -1.14818      7.53202         0.000099      0.001259     -0.001258
      1.94915     -0.51382      4.85102         0.000565      0.001544      0.002118
     -2.09022      1.05670     12.22517         0.001968     -0.002953     -0.002759
     -5.85307     -1.32821      7.24034         0.004919      0.013205      0.003451
     -1.75005      5.95488      7.16894         0.002136      0.001150      0.001016
      3.38497      1.20157      3.38140        -0.001762     -0.002036      0.000356
      3.69554      0.89682      6.61212        -0.002935      0.013844      0.001714
      4.55288      3.39131      6.99062        -0.070040      0.023455      0.024688
     -4.60341     -1.84005      8.14809        -0.008585     -0.000225     -0.008524
     -1.87268     -0.24974      8.20129        -0.002462     -0.002625     -0.002479
     -1.86761     -0.30549     11.36276        -0.006638      0.002770     -0.002178
     -0.66374      5.03098      6.38562        -0.004364      0.001439     -0.003006
     -0.60652      1.96169      6.47255        -0.002092      0.000558     -0.003052
     -0.56727      1.96822      3.34194        -0.008177      0.001523     -0.008883
      0.73085     -1.93574      8.22386         0.000347      0.000277      0.001017
      0.75634     -1.94234     11.43889         0.037805      0.028088     -0.004367
      0.88212     -4.99706      8.30368         0.001629      0.001404      0.004644
      2.09081      0.23429      3.39605        -0.002785     -0.000444     -0.001889
      4.92836      1.87816      6.46508         0.042149     -0.040813     -0.011480
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26502802 eV

  ML energy  without entropy=     -319.26502802  ML energy(sigma->0) =     -319.26502802

      MLFF:  cpu time      0.0199: real time      0.0304
     LOOP+:  cpu time      0.0199: real time      0.0304
 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:    -14.46816   -14.18509   -13.45045     1.10718    -1.04140    -0.29889
  in kB     -28.81085   -28.24718   -26.78426     2.20477    -2.07377    -0.59518
  external pressure =      -27.95 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.95 kB
  Total+kin.   -28.811     -28.247     -26.784       2.205      -2.074      -0.595
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662         0.005473      0.001310     -0.000626
      0.32492     -4.15455      4.77308        -0.003398     -0.002219      0.000692
      1.21645     -2.36188      4.80456        -0.000149      0.001539     -0.000314
      0.25863     -1.98177      5.16329        -0.000880      0.000077     -0.003956
      1.42944     -2.43931      3.74009         0.001772     -0.000545      0.000478
      1.95580     -2.67757      5.53679        -0.002902     -0.000019      0.001264
     -5.02586     -1.76461      9.71724        -0.000323     -0.000255     -0.004706
     -4.20411     -3.37859      7.78882        -0.004848      0.000806     -0.000628
     -3.33760     -0.86525      7.87201        -0.004837     -0.003234     -0.000572
     -1.75644      0.13194      9.79171         0.000630      0.001126     -0.003095
     -1.74383      1.34494      2.42577        -0.008178      0.015669     -0.003273
     -1.71738      1.12234      7.34569         0.000005     -0.000724      0.000130
     -1.04263      1.89666      4.89506         0.000336      0.000054     -0.004690
     -0.78715      3.52100      6.96736        -0.000529      0.000437      0.000132
     -0.73928     -1.33841      7.78506         0.000130     -0.000476     -0.000145
     -0.52657     -1.04451     11.90052        -0.001307      0.015508     -0.002414
     -4.46651      1.93464      9.65242         0.001253      0.003004      0.003094
      0.72540     -3.49356      7.69117         0.001238     -0.001139      0.000727
      0.84578      5.57066      6.65886        -0.003198     -0.000391     -0.001598
      0.77324      1.10142      3.07490        -0.003112      0.000751     -0.000813
      0.88040     -1.86729      9.83241         0.006119     -0.001123      0.002178
      0.87956      1.42671      6.69255        -0.001560     -0.000068     -0.000027
      1.47805     -4.92019      9.80412         0.006531      0.005149      0.010748
      1.92772     -1.14818      7.53202        -0.001384     -0.001034     -0.000411
      1.94915     -0.51382      4.85102        -0.001268      0.000188      0.000361
     -2.09022      1.05670     12.22517        -0.001574      0.002592      0.001660
     -5.85307     -1.32821      7.24034        -0.004046     -0.016782     -0.002698
     -1.75005      5.95488      7.16894         0.000919      0.001337      0.000285
      3.38497      1.20157      3.38140        -0.000027     -0.001119      0.001025
      3.69554      0.89682      6.61212         0.001153     -0.014072     -0.002646
      4.53288      3.39131      6.99062         0.070123     -0.019098     -0.027631
     -4.60341     -1.84005      8.14809         0.006041      0.001708      0.004820
     -1.87268     -0.24974      8.20129         0.001846     -0.000883      0.000792
     -1.86761     -0.30549     11.36276         0.008226     -0.007042      0.002866
     -0.66374      5.03098      6.38562        -0.000033      0.001607      0.002347
     -0.60652      1.96169      6.47255         0.002187      0.000529      0.002051
     -0.56727      1.96822      3.34194         0.008730      0.001968      0.006734
      0.73085     -1.93574      8.22386         0.000532      0.000766     -0.000829
      0.75634     -1.94234     11.43889        -0.033689     -0.025034      0.008738
      0.88212     -4.99706      8.30368        -0.003457      0.000951     -0.003973
      2.09081      0.23429      3.39605         0.000968     -0.002713      0.000689
      4.92836      1.87816      6.46508        -0.043512      0.040893      0.013232
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26503321 eV

  ML energy  without entropy=     -319.26503321  ML energy(sigma->0) =     -319.26503321

      MLFF:  cpu time      0.0196: real time      0.0356
     LOOP+:  cpu time      0.0196: real time      0.0356
 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:    -14.43792   -13.97151   -13.41526     1.25450    -1.26044    -0.31059
  in kB     -28.75064   -27.82186   -26.71418     2.49812    -2.50994    -0.61849
  external pressure =      -27.76 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.76 kB
  Total+kin.   -28.751     -27.822     -26.714       2.498      -2.510      -0.618
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662        -0.015272     -0.007742     -0.001410
      0.32492     -4.15455      4.77308        -0.003247     -0.002371      0.000564
      1.21645     -2.36188      4.80456        -0.000890     -0.000028     -0.000918
      0.25863     -1.98177      5.16329        -0.000861      0.000411     -0.003688
      1.42944     -2.43931      3.74009         0.001765     -0.000685      0.000480
      1.95580     -2.67757      5.53679        -0.002793      0.000299      0.001568
     -5.02586     -1.76461      9.71724         0.001313     -0.000670      0.003455
     -4.20411     -3.37859      7.78882         0.000242     -0.005274      0.001372
     -3.33760     -0.86525      7.87201         0.003565     -0.001074      0.001296
     -1.75644      0.13194      9.79171        -0.000872      0.002936     -0.005310
     -1.74383      1.34494      2.42577        -0.029406      0.018167     -0.008327
     -1.71738      1.12234      7.34569         0.000969     -0.000126     -0.000372
     -1.04263      1.89666      4.89506         0.000222     -0.001437     -0.004785
     -0.78715      3.52100      6.96736         0.000415     -0.000322      0.000974
     -0.73928     -1.33841      7.78506        -0.001495      0.000520     -0.003346
     -0.52657     -1.04451     11.90052        -0.020786      0.030217     -0.005047
     -4.46651      1.93464      9.65242         0.001185      0.003352      0.003286
      0.72540     -3.49356      7.69117         0.001247     -0.005120      0.000205
      0.84578      5.57066      6.65886        -0.006036     -0.001579     -0.000688
      0.77324      1.10142      3.07490        -0.003992     -0.000050     -0.000679
      0.88040     -1.86729      9.83241         0.001820      0.009233     -0.031627
      0.87956      1.42671      6.69255         0.004438     -0.000368      0.000279
      1.47805     -4.92019      9.80412        -0.004872      0.005725      0.027288
      1.92772     -1.14818      7.53202         0.003992      0.004437     -0.006087
      1.94915     -0.51382      4.85102         0.002414      0.003872      0.003702
     -2.09022      1.05670     12.22517        -0.004711      0.006406      0.004542
     -5.85307     -1.32821      7.24034         0.029530      0.019355      0.008589
     -1.75005      5.95488      7.16894         0.001150      0.001883      0.001605
      3.38497      1.20157      3.38140         0.001005     -0.000500      0.002890
      3.69554      0.89682      6.61212         0.018337      0.034852      0.006973
      4.54288      3.40131      6.99062         0.018084     -0.538961      0.007350
     -4.60341     -1.84005      8.14809        -0.018686      0.009005     -0.014431
     -1.87268     -0.24974      8.20129        -0.000199     -0.003574      0.001629
     -1.86761     -0.30549     11.36276         0.020845     -0.011822      0.005413
     -0.66374      5.03098      6.38562        -0.000453      0.002303     -0.002285
     -0.60652      1.96169      6.47255        -0.001305      0.001206      0.001262
     -0.56727      1.96822      3.34194         0.016044      0.011195      0.011235
      0.73085     -1.93574      8.22386         0.000548      0.003404      0.016686
      0.75634     -1.94234     11.43889         0.027856      0.236009     -0.055543
      0.88212     -4.99706      8.30368        -0.004340      0.002121     -0.015234
      2.09081      0.23429      3.39605        -0.001039     -0.003269     -0.002604
      4.92836      1.87816      6.46508        -0.035735      0.178063      0.049734
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26269717 eV

  ML energy  without entropy=     -319.26269717  ML energy(sigma->0) =     -319.26269717

      MLFF:  cpu time      0.0210: real time      0.0225
     LOOP+:  cpu time      0.0210: real time      0.0225
 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:    -14.41228   -14.13719   -13.42723     0.92679    -0.79717    -0.33572
  in kB     -28.69958   -28.15179   -26.73802     1.84555    -1.58744    -0.66854
  external pressure =      -27.86 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.86 kB
  Total+kin.   -28.700     -28.152     -26.738       1.846      -1.587      -0.669
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662         0.018981      0.005197     -0.000978
      0.32492     -4.15455      4.77308        -0.003403     -0.002263      0.000817
      1.21645     -2.36188      4.80456         0.000158      0.002120     -0.000240
      0.25863     -1.98177      5.16329        -0.000932      0.000216     -0.003917
      1.42944     -2.43931      3.74009         0.001594     -0.000393      0.000468
      1.95580     -2.67757      5.53679        -0.002969      0.000198      0.001212
     -5.02586     -1.76461      9.71724        -0.000822      0.000923     -0.005575
     -4.20411     -3.37859      7.78882        -0.001207      0.007585      0.000742
     -3.33760     -0.86525      7.87201        -0.006226     -0.002998     -0.000294
     -1.75644      0.13194      9.79171         0.004254     -0.002439      0.003524
     -1.74383      1.34494      2.42577         0.029660     -0.017902      0.010117
     -1.71738      1.12234      7.34569         0.000330     -0.001352      0.001319
     -1.04263      1.89666      4.89506         0.001494      0.000873      0.003314
     -0.78715      3.52100      6.96736         0.000363      0.001125      0.000993
     -0.73928     -1.33841      7.78506         0.001907     -0.001180      0.002907
     -0.52657     -1.04451     11.90052         0.024441     -0.031170      0.002833
     -4.46651      1.93464      9.65242         0.001532      0.002877      0.002911
      0.72540     -3.49356      7.69117         0.000147      0.003941      0.000026
      0.84578      5.57066      6.65886         0.004750      0.000333     -0.001194
      0.77324      1.10142      3.07490         0.005258     -0.000917      0.001178
      0.88040     -1.86729      9.83241        -0.003517     -0.010118      0.032413
      0.87956      1.42671      6.69255        -0.003653      0.001403      0.001244
      1.47805     -4.92019      9.80412         0.007655     -0.005752     -0.025186
      1.92772     -1.14818      7.53202        -0.005285     -0.004214      0.004417
      1.94915     -0.51382      4.85102        -0.003137     -0.002154     -0.001243
     -2.09022      1.05670     12.22517         0.005088     -0.006750     -0.005637
     -5.85307     -1.32821      7.24034        -0.028393     -0.023013     -0.007823
     -1.75005      5.95488      7.16894         0.001907      0.000600     -0.000303
      3.38497      1.20157      3.38140        -0.002807     -0.002643     -0.001520
      3.69554      0.89682      6.61212        -0.020580     -0.035579     -0.008007
      4.54288      3.38131      6.99062        -0.024495      0.539670     -0.000200
     -4.60341     -1.84005      8.14809         0.016073     -0.007415      0.010665
     -1.87268     -0.24974      8.20129        -0.000409      0.000062     -0.003299
     -1.86761     -0.30549     11.36276        -0.019104      0.007503     -0.004681
     -0.66374      5.03098      6.38562        -0.003949      0.000763      0.001604
     -0.60652      1.96169      6.47255         0.001388     -0.000133     -0.002288
     -0.56727      1.96822      3.34194        -0.015523     -0.007798     -0.013426
      0.73085     -1.93574      8.22386         0.000355     -0.002363     -0.016426
      0.75634     -1.94234     11.43889        -0.021285     -0.217157      0.054902
      0.88212     -4.99706      8.30368         0.002554      0.000244      0.015963
      2.09081      0.23429      3.39605        -0.000787      0.000116      0.001404
      4.92836      1.87816      6.46508         0.038594     -0.190045     -0.052734
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26267210 eV

  ML energy  without entropy=     -319.26267210  ML energy(sigma->0) =     -319.26267210

      MLFF:  cpu time      0.0198: real time      0.0330
     LOOP+:  cpu time      0.0198: real time      0.0330
 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:    -14.43525   -14.26572   -13.51622     1.10228    -1.02254    -0.28275
  in kB     -28.74533   -28.40773   -26.91524     2.19499    -2.03621    -0.56305
  external pressure =      -28.02 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.02 kB
  Total+kin.   -28.745     -28.408     -26.915       2.195      -2.036      -0.563
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662        -0.000268     -0.000577     -0.002149
      0.32492     -4.15455      4.77308        -0.003260     -0.002202      0.000110
      1.21645     -2.36188      4.80456        -0.000469      0.000845     -0.001372
      0.25863     -1.98177      5.16329        -0.000961      0.000261     -0.003754
      1.42944     -2.43931      3.74009         0.001649     -0.000599      0.000465
      1.95580     -2.67757      5.53679        -0.002964      0.000187      0.001487
     -5.02586     -1.76461      9.71724         0.001282      0.001096     -0.000301
     -4.20411     -3.37859      7.78882         0.001508      0.001253      0.000644
     -3.33760     -0.86525      7.87201        -0.000153     -0.001798      0.000692
     -1.75644      0.13194      9.79171         0.002079      0.000136     -0.000896
     -1.74383      1.34494      2.42577         0.005711     -0.007575     -0.004615
     -1.71738      1.12234      7.34569         0.001033     -0.001481      0.001139
     -1.04263      1.89666      4.89506         0.001999     -0.001229      0.000128
     -0.78715      3.52100      6.96736         0.000515      0.000419      0.001354
     -0.73928     -1.33841      7.78506         0.002927     -0.001654      0.001742
     -0.52657     -1.04451     11.90052        -0.000279      0.003370     -0.005632
     -4.46651      1.93464      9.65242         0.001273      0.003005      0.003292
      0.72540     -3.49356      7.69117         0.001452     -0.000823      0.003041
      0.84578      5.57066      6.65886         0.000022      0.000047     -0.000662
      0.77324      1.10142      3.07490         0.001903     -0.000847      0.000444
      0.88040     -1.86729      9.83241        -0.002764     -0.017650      0.020390
      0.87956      1.42671      6.69255         0.001332     -0.000364      0.000915
      1.47805     -4.92019      9.80412        -0.003573      0.014777      0.019388
      1.92772     -1.14818      7.53202        -0.001839     -0.001035      0.002339
      1.94915     -0.51382      4.85102         0.000246      0.001479      0.001821
     -2.09022      1.05670     12.22517        -0.000488      0.001680      0.003310
     -5.85307     -1.32821      7.24034         0.005733      0.005771     -0.005875
     -1.75005      5.95488      7.16894         0.001922      0.001878      0.001374
      3.38497      1.20157      3.38140         0.002272      0.000002      0.002398
      3.69554      0.89682      6.61212        -0.000460      0.000929     -0.006568
      4.54288      3.39131      7.00062         0.025648      0.005699     -0.102220
     -4.60341     -1.84005      8.14809        -0.005040     -0.001842     -0.001964
     -1.87268     -0.24974      8.20129        -0.003002     -0.000207     -0.001500
     -1.86761     -0.30549     11.36276         0.000575     -0.003582     -0.000597
     -0.66374      5.03098      6.38562        -0.003205      0.000786     -0.001794
     -0.60652      1.96169      6.47255        -0.000820      0.001258     -0.001897
     -0.56727      1.96822      3.34194        -0.003803      0.003979     -0.001290
      0.73085     -1.93574      8.22386        -0.000929      0.000340     -0.012796
      0.75634     -1.94234     11.43889        -0.004324     -0.057301      0.050895
      0.88212     -4.99706      8.30368        -0.006317      0.000202     -0.011974
      2.09081      0.23429      3.39605        -0.003330     -0.002730     -0.001257
      4.92836      1.87816      6.46508        -0.012834      0.054098      0.051744
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26486443 eV

  ML energy  without entropy=     -319.26486443  ML energy(sigma->0) =     -319.26486443

      MLFF:  cpu time      0.0202: real time      0.0244
     LOOP+:  cpu time      0.0202: real time      0.0244
 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:    -14.41774   -13.87387   -13.33298     1.08032    -1.03455    -0.36091
  in kB     -28.71046   -27.62744   -26.55034     2.15128    -2.06013    -0.71869
  external pressure =      -27.63 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.63 kB
  Total+kin.   -28.710     -27.627     -26.550       2.151      -2.060      -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)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662         0.003858     -0.002003     -0.000225
      0.32492     -4.15455      4.77308        -0.003392     -0.002434      0.001266
      1.21645     -2.36188      4.80456        -0.000268      0.001234      0.000206
      0.25863     -1.98177      5.16329        -0.000837      0.000364     -0.003857
      1.42944     -2.43931      3.74009         0.001710     -0.000479      0.000486
      1.95580     -2.67757      5.53679        -0.002795      0.000303      0.001286
     -5.02586     -1.76461      9.71724        -0.000787     -0.000822     -0.001840
     -4.20411     -3.37859      7.78882        -0.002461      0.001067      0.001437
     -3.33760     -0.86525      7.87201        -0.002520     -0.002271      0.000309
     -1.75644      0.13194      9.79171         0.001343      0.000327     -0.000830
     -1.74383      1.34494      2.42577        -0.005790      0.007961      0.006232
     -1.71738      1.12234      7.34569         0.000266      0.000002     -0.000191
     -1.04263      1.89666      4.89506        -0.000267      0.000643     -0.001609
     -0.78715      3.52100      6.96736         0.000271      0.000386      0.000615
     -0.73928     -1.33841      7.78506        -0.002505      0.001004     -0.002176
     -0.52657     -1.04451     11.90052         0.004256     -0.004761      0.003440
     -4.46651      1.93464      9.65242         0.001450      0.003227      0.002903
      0.72540     -3.49356      7.69117        -0.000059     -0.000347     -0.002807
      0.84578      5.57066      6.65886        -0.001248     -0.001282     -0.001224
      0.77324      1.10142      3.07490        -0.000649     -0.000122      0.000053
      0.88040     -1.86729      9.83241         0.001087      0.017156     -0.019689
      0.87956      1.42671      6.69255        -0.000516      0.001384      0.000599
      1.47805     -4.92019      9.80412         0.006513     -0.015161     -0.017461
      1.92772     -1.14818      7.53202         0.000554      0.001280     -0.004027
      1.94915     -0.51382      4.85102        -0.000946      0.000263      0.000659
     -2.09022      1.05670     12.22517         0.000889     -0.002063     -0.004425
     -5.85307     -1.32821      7.24034        -0.004892     -0.009573      0.006528
     -1.75005      5.95488      7.16894         0.001138      0.000606     -0.000071
      3.38497      1.20157      3.38140        -0.004079     -0.003160     -0.001026
      3.69554      0.89682      6.61212        -0.001371     -0.001118      0.005632
      4.54288      3.39131      6.98062        -0.026672     -0.001852      0.098875
     -4.60341     -1.84005      8.14809         0.002479      0.003318     -0.001697
     -1.87268     -0.24974      8.20129         0.002400     -0.003303     -0.000204
     -1.86761     -0.30549     11.36276         0.000964     -0.000619      0.001279
     -0.66374      5.03098      6.38562        -0.001237      0.002262      0.001109
     -0.60652      1.96169      6.47255         0.000877     -0.000174      0.000869
     -0.56727      1.96822      3.34194         0.004343     -0.000477     -0.000806
      0.73085     -1.93574      8.22386         0.001827      0.000694      0.013068
      0.75634     -1.94234     11.43889         0.008869      0.061533     -0.045995
      0.88212     -4.99706      8.30368         0.004529      0.002167      0.012706
      2.09081      0.23429      3.39605         0.001518     -0.000423      0.000046
      4.92836      1.87816      6.46508         0.012150     -0.054739     -0.049442
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26489211 eV

  ML energy  without entropy=     -319.26489211  ML energy(sigma->0) =     -319.26489211

      MLFF:  cpu time      0.0196: real time      0.0431
     LOOP+:  cpu time      0.0196: real time      0.0431
 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:    -14.40252   -13.89159   -13.60272     1.31549    -1.01013    -0.49674
  in kB     -28.68014   -27.66272   -27.08749     2.61956    -2.01150    -0.98916
  external pressure =      -27.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.81 kB
  Total+kin.   -28.680     -27.663     -27.087       2.620      -2.012      -0.989
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662         0.002923     -0.001399     -0.000944
      0.32492     -4.15455      4.77308        -0.004105     -0.002663      0.000637
      1.21645     -2.36188      4.80456         0.000128      0.001484     -0.001034
      0.25863     -1.98177      5.16329        -0.000969      0.000494     -0.003596
      1.42944     -2.43931      3.74009         0.001966     -0.000328      0.000182
      1.95580     -2.67757      5.53679        -0.002721      0.000243      0.001433
     -5.02586     -1.76461      9.71724         0.046380     -0.002458     -0.052853
     -4.20411     -3.37859      7.78882         0.044515     -0.046888     -0.010444
     -3.33760     -0.86525      7.87201         0.162951      0.103426     -0.032142
     -1.75644      0.13194      9.79171        -0.007759     -0.004351     -0.017889
     -1.74383      1.34494      2.42577         0.005833      0.003262      0.003072
     -1.71738      1.12234      7.34569        -0.009152     -0.015099      0.006092
     -1.04263      1.89666      4.89506         0.002955     -0.000066     -0.002533
     -0.78715      3.52100      6.96736         0.000733     -0.005127      0.004989
     -0.73928     -1.33841      7.78506        -0.018993      0.003972     -0.001430
     -0.52657     -1.04451     11.90052        -0.015409      0.004774     -0.006316
     -4.46651      1.93464      9.65242         0.002173      0.002568      0.002834
      0.72540     -3.49356      7.69117        -0.001533      0.000470     -0.001645
      0.84578      5.57066      6.65886         0.003860      0.001250     -0.000035
      0.77324      1.10142      3.07490        -0.001149      0.002581      0.000363
      0.88040     -1.86729      9.83241        -0.009693     -0.001585     -0.019281
      0.87956      1.42671      6.69255        -0.001851     -0.000464      0.001153
      1.47805     -4.92019      9.80412         0.001812     -0.002109     -0.001319
      1.92772     -1.14818      7.53202        -0.002840      0.000625     -0.002540
      1.94915     -0.51382      4.85102        -0.000756      0.001463      0.001306
     -2.09022      1.05670     12.22517        -0.001451      0.000689     -0.002129
     -5.85307     -1.32821      7.24034         0.152207     -0.055857      0.089110
     -1.75005      5.95488      7.16894         0.000385      0.003424      0.004789
      3.38497      1.20157      3.38140        -0.001469     -0.000854      0.000786
      3.69554      0.89682      6.61212        -0.002236     -0.002500     -0.000824
      4.54288      3.39131      6.99062        -0.007720     -0.015601     -0.005002
     -4.59341     -1.84005      8.14809        -0.466928     -0.017834     -0.014203
     -1.87268     -0.24974      8.20129         0.057877      0.030638      0.007546
     -1.86761     -0.30549     11.36276         0.010918     -0.008376      0.014095
     -0.66374      5.03098      6.38562        -0.007822      0.001855     -0.010767
     -0.60652      1.96169      6.47255         0.005254      0.009331     -0.005420
     -0.56727      1.96822      3.34194        -0.004921     -0.008597      0.002102
      0.73085     -1.93574      8.22386         0.011871     -0.003740      0.012460
      0.75634     -1.94234     11.43889         0.057277      0.014652      0.036256
      0.88212     -4.99706      8.30368         0.000244      0.000996      0.002116
      2.09081      0.23429      3.39605         0.000954     -0.004827     -0.002004
      4.92836      1.87816      6.46508        -0.003740      0.012524      0.003029
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26304064 eV

  ML energy  without entropy=     -319.26304064  ML energy(sigma->0) =     -319.26304064

      MLFF:  cpu time      0.0198: real time      0.0289
     LOOP+:  cpu time      0.0198: real time      0.0289
 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:    -14.44220   -14.24148   -13.23877     0.87303    -1.05246    -0.14151
  in kB     -28.75916   -28.35947   -26.36274     1.73849    -2.09579    -0.28180
  external pressure =      -27.83 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.83 kB
  Total+kin.   -28.759     -28.359     -26.363       1.738      -2.096      -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)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662         0.000760     -0.001127     -0.001453
      0.32492     -4.15455      4.77308        -0.002545     -0.001955      0.000750
      1.21645     -2.36188      4.80456        -0.000855      0.000608     -0.000131
      0.25863     -1.98177      5.16329        -0.000828      0.000128     -0.004009
      1.42944     -2.43931      3.74009         0.001394     -0.000750      0.000765
      1.95580     -2.67757      5.53679        -0.003046      0.000247      0.001349
     -5.02586     -1.76461      9.71724        -0.045180      0.002826      0.050433
     -4.20411     -3.37859      7.78882        -0.046049      0.049638      0.012547
     -3.33760     -0.86525      7.87201        -0.158319     -0.100430      0.031194
     -1.75644      0.13194      9.79171         0.011140      0.004778      0.016030
     -1.74383      1.34494      2.42577        -0.005923     -0.002921     -0.001406
     -1.71738      1.12234      7.34569         0.010402      0.013547     -0.005104
     -1.04263      1.89666      4.89506        -0.001261     -0.000569      0.001173
     -0.78715      3.52100      6.96736         0.000042      0.005854     -0.002967
     -0.73928     -1.33841      7.78506         0.019262     -0.004602      0.001016
     -0.52657     -1.04451     11.90052         0.019421     -0.006173      0.004123
     -4.46651      1.93464      9.65242         0.000566      0.003654      0.003354
      0.72540     -3.49356      7.69117         0.002905     -0.001624      0.001897
      0.84578      5.57066      6.65886        -0.005013     -0.002444     -0.001824
      0.77324      1.10142      3.07490         0.002470     -0.003615      0.000147
      0.88040     -1.86729      9.83241         0.007948      0.000803      0.020275
      0.87956      1.42671      6.69255         0.002639      0.001463      0.000383
      1.47805     -4.92019      9.80412         0.000977      0.002004      0.003450
      1.92772     -1.14818      7.53202         0.001519     -0.000400      0.000883
      1.94915     -0.51382      4.85102         0.000042      0.000264      0.001178
     -2.09022      1.05670     12.22517         0.001859     -0.001067      0.000993
     -5.85307     -1.32821      7.24034        -0.157914      0.055574     -0.094585
     -1.75005      5.95488      7.16894         0.002649     -0.000904     -0.003424
      3.38497      1.20157      3.38140        -0.000328     -0.002284      0.000587
      3.69554      0.89682      6.61212         0.000421      0.002343     -0.000122
      4.54288      3.39131      6.99062         0.006905      0.019159      0.002517
     -4.61341     -1.84005      8.14809         0.463399      0.007800      0.019188
     -1.87268     -0.24974      8.20129        -0.057919     -0.033639     -0.009253
     -1.86761     -0.30549     11.36276        -0.009359      0.004108     -0.013313
     -0.66374      5.03098      6.38562         0.003369      0.001190      0.009990
     -0.60652      1.96169      6.47255        -0.005140     -0.008187      0.004327
     -0.56727      1.96822      3.34194         0.005400      0.012166     -0.004321
      0.73085     -1.93574      8.22386        -0.010925      0.004762     -0.012227
      0.75634     -1.94234     11.43889        -0.052984     -0.010653     -0.032553
      0.88212     -4.99706      8.30368        -0.002045      0.001357     -0.001364
      2.09081      0.23429      3.39605        -0.002808      0.001677      0.000780
      4.92836      1.87816      6.46508         0.002955     -0.012605     -0.001274
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26306998 eV

  ML energy  without entropy=     -319.26306998  ML energy(sigma->0) =     -319.26306998

      MLFF:  cpu time      0.0216: real time      0.0220
     LOOP+:  cpu time      0.0216: real time      0.0220
 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:    -14.20388   -14.36406   -13.38901     1.28077    -1.12515    -0.30353
  in kB     -28.28459   -28.60356   -26.66192     2.55044    -2.24054    -0.60443
  external pressure =      -27.85 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.85 kB
  Total+kin.   -28.285     -28.604     -26.662       2.550      -2.241      -0.604
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662         0.002037      0.000020     -0.001699
      0.32492     -4.15455      4.77308        -0.003481     -0.002453      0.001503
      1.21645     -2.36188      4.80456         0.000099      0.002650     -0.000717
      0.25863     -1.98177      5.16329        -0.000883      0.001225     -0.003743
      1.42944     -2.43931      3.74009         0.001852      0.000220      0.000421
      1.95580     -2.67757      5.53679        -0.002489      0.000719      0.001570
     -5.02586     -1.76461      9.71724        -0.001658      0.031023      0.009712
     -4.20411     -3.37859      7.78882        -0.050008      0.211421      0.046457
     -3.33760     -0.86525      7.87201         0.102539      0.105837     -0.024201
     -1.75644      0.13194      9.79171        -0.004282     -0.003668     -0.011127
     -1.74383      1.34494      2.42577        -0.013539     -0.012558     -0.006174
     -1.71738      1.12234      7.34569        -0.007332     -0.010339      0.006371
     -1.04263      1.89666      4.89506        -0.004103     -0.011566      0.019950
     -0.78715      3.52100      6.96736        -0.000482      0.002926      0.001377
     -0.73928     -1.33841      7.78506        -0.014157      0.004599      0.001028
     -0.52657     -1.04451     11.90052         0.006358     -0.000490     -0.001780
     -4.46651      1.93464      9.65242         0.000613      0.001013      0.002414
      0.72540     -3.49356      7.69117         0.000514      0.000393      0.000137
      0.84578      5.57066      6.65886         0.000358      0.000742     -0.002525
      0.77324      1.10142      3.07490         0.012130     -0.018094      0.000606
      0.88040     -1.86729      9.83241         0.000456      0.001962      0.005253
      0.87956      1.42671      6.69255         0.000804     -0.001411      0.004359
      1.47805     -4.92019      9.80412         0.000172     -0.000262     -0.002518
      1.92772     -1.14818      7.53202        -0.001737      0.000194     -0.000052
      1.94915     -0.51382      4.85102         0.001162     -0.001684      0.002491
     -2.09022      1.05670     12.22517         0.000843     -0.001339     -0.002424
     -5.85307     -1.32821      7.24034        -0.051306      0.051646     -0.037793
     -1.75005      5.95488      7.16894         0.002615     -0.000231      0.000287
      3.38497      1.20157      3.38140         0.001954     -0.002219      0.000355
      3.69554      0.89682      6.61212        -0.003505     -0.001418     -0.001210
      4.54288      3.39131      6.99062        -0.001371      0.009860     -0.003822
     -4.60341     -1.83005      8.14809        -0.018937     -0.451771      0.007720
     -1.87268     -0.24974      8.20129         0.038764      0.016687      0.003278
     -1.86761     -0.30549     11.36276        -0.000256     -0.002322      0.007445
     -0.66374      5.03098      6.38562        -0.002891     -0.001629      0.000026
     -0.60652      1.96169      6.47255         0.003360      0.005930     -0.019231
     -0.56727      1.96822      3.34194         0.007370      0.078221     -0.012718
      0.73085     -1.93574      8.22386         0.005642     -0.003332     -0.000552
      0.75634     -1.94234     11.43889        -0.006005     -0.009558     -0.001540
      0.88212     -4.99706      8.30368        -0.001315      0.001829      0.002450
      2.09081      0.23429      3.39605        -0.011974      0.006695     -0.001359
      4.92836      1.87816      6.46508         0.012073      0.000534      0.009979
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26311485 eV

  ML energy  without entropy=     -319.26311485  ML energy(sigma->0) =     -319.26311485

      MLFF:  cpu time      0.0200: real time      0.0327
     LOOP+:  cpu time      0.0200: real time      0.0327
 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:    -14.64082   -13.76215   -13.45925     0.90037    -0.92763    -0.34197
  in kB     -29.15468   -27.40496   -26.80180     1.79294    -1.84721    -0.68098
  external pressure =      -27.79 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.79 kB
  Total+kin.   -29.155     -27.405     -26.802       1.793      -1.847      -0.681
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662         0.001635     -0.002552     -0.000694
      0.32492     -4.15455      4.77308        -0.003140     -0.002143     -0.000118
      1.21645     -2.36188      4.80456        -0.000821     -0.000560     -0.000446
      0.25863     -1.98177      5.16329        -0.000918     -0.000607     -0.003860
      1.42944     -2.43931      3.74009         0.001508     -0.001299      0.000529
      1.95580     -2.67757      5.53679        -0.003279     -0.000232      0.001211
     -5.02586     -1.76461      9.71724         0.002605     -0.031098     -0.013378
     -4.20411     -3.37859      7.78882         0.053207     -0.223293     -0.048039
     -3.33760     -0.86525      7.87201        -0.100224     -0.107824      0.024156
     -1.75644      0.13194      9.79171         0.007690      0.004154      0.009359
     -1.74383      1.34494      2.42577         0.013658      0.013052      0.007950
     -1.71738      1.12234      7.34569         0.008632      0.008886     -0.005453
     -1.04263      1.89666      4.89506         0.005874      0.011046     -0.021623
     -0.78715      3.52100      6.96736         0.001256     -0.002225      0.000623
     -0.73928     -1.33841      7.78506         0.014562     -0.005260     -0.001474
     -0.52657     -1.04451     11.90052        -0.002493     -0.000866     -0.000417
     -4.46651      1.93464      9.65242         0.002087      0.005179      0.003776
      0.72540     -3.49356      7.69117         0.000863     -0.001579      0.000095
      0.84578      5.57066      6.65886        -0.001527     -0.001939      0.000701
      0.77324      1.10142      3.07490        -0.010952      0.017249     -0.000091
      0.88040     -1.86729      9.83241        -0.002219     -0.002785     -0.004411
      0.87956      1.42671      6.69255        -0.000036      0.002425     -0.002864
      1.47805     -4.92019      9.80412         0.002647      0.000141      0.004687
      1.92772     -1.14818      7.53202         0.000453      0.000038     -0.001639
      1.94915     -0.51382      4.85102        -0.001898      0.003448     -0.000030
     -2.09022      1.05670     12.22517        -0.000457      0.000998      0.001310
     -5.85307     -1.32821      7.24034         0.051929     -0.056170      0.038229
     -1.75005      5.95488      7.16894         0.000393      0.002788      0.001109
      3.38497      1.20157      3.38140        -0.003799     -0.000914      0.001014
      3.69554      0.89682      6.61212         0.001729      0.001256      0.000275
      4.54288      3.39131      6.99062         0.000561     -0.006559      0.001339
     -4.60341     -1.85005      8.14809         0.006626      0.466827     -0.004808
     -1.87268     -0.24974      8.20129        -0.039116     -0.020180     -0.004994
     -1.86761     -0.30549     11.36276         0.001912     -0.001989     -0.006698
     -0.66374      5.03098      6.38562        -0.001553      0.004689     -0.000872
     -0.60652      1.96169      6.47255        -0.003251     -0.004803      0.018322
     -0.56727      1.96822      3.34194        -0.006846     -0.075455      0.010578
      0.73085     -1.93574      8.22386        -0.004730      0.004397      0.000862
      0.75634     -1.94234     11.43889         0.010699      0.013696      0.005668
      0.88212     -4.99706      8.30368        -0.000469      0.000526     -0.001712
      2.09081      0.23429      3.39605         0.010251     -0.009946      0.000148
      4.92836      1.87816      6.46508        -0.013053     -0.000514     -0.008320
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26305459 eV

  ML energy  without entropy=     -319.26305459  ML energy(sigma->0) =     -319.26305459

      MLFF:  cpu time      0.0212: real time      0.0216
     LOOP+:  cpu time      0.0212: 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:    -14.59999   -14.16622   -13.06599     1.12170    -0.98234    -0.51484
  in kB     -29.07338   -28.20960   -26.01868     2.23368    -1.95617    -1.02521
  external pressure =      -27.77 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.77 kB
  Total+kin.   -29.073     -28.210     -26.019       2.234      -1.956      -1.025
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662         0.002716     -0.002347     -0.000192
      0.32492     -4.15455      4.77308        -0.003419     -0.002336      0.000815
      1.21645     -2.36188      4.80456        -0.000909      0.001237      0.000449
      0.25863     -1.98177      5.16329        -0.000927      0.000556     -0.003569
      1.42944     -2.43931      3.74009         0.001519     -0.000714      0.000667
      1.95580     -2.67757      5.53679        -0.002787      0.000316      0.001830
     -5.02586     -1.76461      9.71724        -0.057041      0.012544      0.230697
     -4.20411     -3.37859      7.78882        -0.010890      0.043833      0.044829
     -3.33760     -0.86525      7.87201        -0.031334     -0.024820      0.037667
     -1.75644      0.13194      9.79171         0.000756      0.001395      0.004346
     -1.74383      1.34494      2.42577        -0.001138     -0.003402      0.000822
     -1.71738      1.12234      7.34569         0.003184      0.003788     -0.001011
     -1.04263      1.89666      4.89506        -0.001031      0.001930      0.005231
     -0.78715      3.52100      6.96736        -0.000255      0.015282     -0.011758
     -0.73928     -1.33841      7.78506         0.002518     -0.000298     -0.001265
     -0.52657     -1.04451     11.90052        -0.014307      0.002736     -0.002372
     -4.46651      1.93464      9.65242         0.000945      0.002126      0.003196
      0.72540     -3.49356      7.69117         0.000865     -0.002118     -0.001674
      0.84578      5.57066      6.65886        -0.018869     -0.007233     -0.013244
      0.77324      1.10142      3.07490         0.004281     -0.006353     -0.000437
      0.88040     -1.86729      9.83241        -0.005633     -0.001444     -0.009989
      0.87956      1.42671      6.69255        -0.001377      0.003519      0.000232
      1.47805     -4.92019      9.80412         0.000808     -0.002156     -0.000735
      1.92772     -1.14818      7.53202        -0.000304      0.000999     -0.003379
      1.94915     -0.51382      4.85102         0.000450      0.000490     -0.001171
     -2.09022      1.05670     12.22517        -0.002238     -0.002117     -0.001744
     -5.85307     -1.32821      7.24034         0.088584     -0.040736      0.095516
     -1.75005      5.95488      7.16894         0.008087     -0.007481     -0.017469
      3.38497      1.20157      3.38140        -0.001417     -0.004506     -0.000994
      3.69554      0.89682      6.61212        -0.002130     -0.001563     -0.000861
      4.54288      3.39131      6.99062        -0.007083     -0.010835     -0.001389
     -4.60341     -1.84005      8.15809        -0.013028      0.005836     -0.459504
     -1.87268     -0.24974      8.20129        -0.005429     -0.005598     -0.004235
     -1.86761     -0.30549     11.36276         0.018707      0.002091      0.001647
     -0.66374      5.03098      6.38562         0.006108      0.000285      0.076203
     -0.60652      1.96169      6.47255         0.000368     -0.014837      0.000744
     -0.56727      1.96822      3.34194         0.002419      0.009411     -0.009673
      0.73085     -1.93574      8.22386         0.000692      0.001349      0.007684
      0.75634     -1.94234     11.43889         0.042776      0.010995      0.020414
      0.88212     -4.99706      8.30368        -0.000046      0.003311      0.002577
      2.09081      0.23429      3.39605        -0.004999      0.008110      0.008502
      4.92836      1.87816      6.46508         0.000809      0.008751      0.002599
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26308793 eV

  ML energy  without entropy=     -319.26308793  ML energy(sigma->0) =     -319.26308793

      MLFF:  cpu time      0.0233: real time      0.0260
     LOOP+:  cpu time      0.0233: real time      0.0260
 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:    -14.24730   -13.97606   -13.76404     1.05847    -1.07498    -0.13285
  in kB     -28.37106   -27.83093   -27.40872     2.10777    -2.14064    -0.26456
  external pressure =      -27.87 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.87 kB
  Total+kin.   -28.371     -27.831     -27.409       2.108      -2.141      -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)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662         0.000961     -0.000172     -0.002218
      0.32492     -4.15455      4.77308        -0.003226     -0.002288      0.000566
      1.21645     -2.36188      4.80456         0.000174      0.000851     -0.001600
      0.25863     -1.98177      5.16329        -0.000870      0.000065     -0.004038
      1.42944     -2.43931      3.74009         0.001838     -0.000364      0.000281
      1.95580     -2.67757      5.53679        -0.002976      0.000176      0.000950
     -5.02586     -1.76461      9.71724         0.052982     -0.011472     -0.217446
     -4.20411     -3.37859      7.78882         0.009722     -0.040844     -0.041894
     -3.33760     -0.86525      7.87201         0.027807      0.020150     -0.035922
     -1.75644      0.13194      9.79171         0.002660     -0.000913     -0.005998
     -1.74383      1.34494      2.42577         0.001044      0.003718      0.000844
     -1.71738      1.12234      7.34569        -0.001825     -0.005149      0.001921
     -1.04263      1.89666      4.89506         0.002730     -0.002483     -0.006583
     -0.78715      3.52100      6.96736         0.001030     -0.014336      0.013608
     -0.73928     -1.33841      7.78506        -0.001987     -0.000388      0.000829
     -0.52657     -1.04451     11.90052         0.018192     -0.004114      0.000176
     -4.46651      1.93464      9.65242         0.001774      0.004091      0.003011
      0.72540     -3.49356      7.69117         0.000535      0.000931      0.001919
      0.84578      5.57066      6.65886         0.017415      0.005919      0.011271
      0.77324      1.10142      3.07490        -0.002932      0.005271      0.000939
      0.88040     -1.86729      9.83241         0.003931      0.000639      0.010942
      0.87956      1.42671      6.69255         0.002159     -0.002470      0.001296
      1.47805     -4.92019      9.80412         0.001988      0.002038      0.002845
      1.92772     -1.14818      7.53202        -0.000968     -0.000779      0.001706
      1.94915     -0.51382      4.85102        -0.001152      0.001229      0.003612
     -2.09022      1.05670     12.22517         0.002602      0.001730      0.000620
     -5.85307     -1.32821      7.24034        -0.091638      0.038503     -0.096086
     -1.75005      5.95488      7.16894        -0.004975      0.009913      0.018647
      3.38497      1.20157      3.38140        -0.000381      0.001314      0.002338
      3.69554      0.89682      6.61212         0.000305      0.001385     -0.000088
      4.54288      3.39131      6.99062         0.006260      0.014261     -0.001121
     -4.60341     -1.84005      8.13809         0.020268     -0.006745      0.439422
     -1.87268     -0.24974      8.20129         0.004720      0.002030      0.002501
     -1.86761     -0.30549     11.36276        -0.016933     -0.006286     -0.000971
     -0.66374      5.03098      6.38562        -0.010555      0.002796     -0.075927
     -0.60652      1.96169      6.47255        -0.000294      0.015722     -0.001777
     -0.56727      1.96822      3.34194        -0.001916     -0.005843      0.007406
      0.73085     -1.93574      8.22386         0.000164     -0.000270     -0.007412
      0.75634     -1.94234     11.43889        -0.038373     -0.006940     -0.016303
      0.88212     -4.99706      8.30368        -0.001742     -0.000942     -0.001820
      2.09081      0.23429      3.39605         0.003112     -0.011156     -0.009612
      4.92836      1.87816      6.46508        -0.001629     -0.008778     -0.000835
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26317992 eV

  ML energy  without entropy=     -319.26317992  ML energy(sigma->0) =     -319.26317992

      MLFF:  cpu time      0.0213: real time      0.0303
     LOOP+:  cpu time      0.0213: real time      0.0303
 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:    -14.56296   -13.94215   -13.36759     0.78359    -1.04466    -0.44346
  in kB     -28.99963   -27.76340   -26.61927     1.56039    -2.08026    -0.88308
  external pressure =      -27.79 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.79 kB
  Total+kin.   -29.000     -27.763     -26.619       1.560      -2.080      -0.883
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662         0.010196      0.002496     -0.007282
      0.32492     -4.15455      4.77308        -0.004655     -0.004029     -0.000238
      1.21645     -2.36188      4.80456        -0.000684     -0.000446     -0.002726
      0.25863     -1.98177      5.16329        -0.000540     -0.000475     -0.004288
      1.42944     -2.43931      3.74009         0.001519     -0.000834      0.000273
      1.95580     -2.67757      5.53679        -0.003569     -0.000014      0.001736
     -5.02586     -1.76461      9.71724        -0.009658     -0.005908      0.015760
     -4.20411     -3.37859      7.78882        -0.005899     -0.020593      0.000723
     -3.33760     -0.86525      7.87201         0.197909      0.068827      0.040701
     -1.75644      0.13194      9.79171         0.034289      0.003380      0.009044
     -1.74383      1.34494      2.42577        -0.000974     -0.001628      0.000762
     -1.71738      1.12234      7.34569         0.033620      0.014729     -0.009658
     -1.04263      1.89666      4.89506         0.000502     -0.003743      0.004534
     -0.78715      3.52100      6.96736         0.000509     -0.004517      0.004069
     -0.73928     -1.33841      7.78506         0.134834     -0.103949     -0.040232
     -0.52657     -1.04451     11.90052         0.001389     -0.001237     -0.002865
     -4.46651      1.93464      9.65242         0.003516      0.004427      0.003631
      0.72540     -3.49356      7.69117        -0.006270      0.013395      0.001345
      0.84578      5.57066      6.65886         0.002311      0.000926      0.000152
      0.77324      1.10142      3.07490         0.001042     -0.002268      0.001162
      0.88040     -1.86729      9.83241        -0.009707      0.002961     -0.016462
      0.87956      1.42671      6.69255        -0.001638     -0.003069      0.004288
      1.47805     -4.92019      9.80412         0.000614      0.001596     -0.000004
      1.92772     -1.14818      7.53202        -0.013363     -0.001018      0.002715
      1.94915     -0.51382      4.85102        -0.000978      0.001723      0.004205
     -2.09022      1.05670     12.22517        -0.000091      0.000590     -0.001906
     -5.85307     -1.32821      7.24034        -0.018703     -0.005549     -0.007984
     -1.75005      5.95488      7.16894         0.000552      0.001438      0.003398
      3.38497      1.20157      3.38140        -0.000051      0.000232      0.000905
      3.69554      0.89682      6.61212        -0.003405     -0.001051     -0.000103
      4.54288      3.39131      6.99062        -0.002550      0.001824     -0.003949
     -4.60341     -1.84005      8.14809         0.056221      0.039414     -0.006976
     -1.86268     -0.24974      8.20129        -0.465859      0.004062      0.007616
     -1.86761     -0.30549     11.36276        -0.002461     -0.003308      0.004259
     -0.66374      5.03098      6.38562        -0.002139      0.006566     -0.013765
     -0.60652      1.96169      6.47255         0.004428      0.018797     -0.014016
     -0.56727      1.96822      3.34194         0.001611      0.013087     -0.006170
      0.73085     -1.93574      8.22386         0.054871     -0.029675      0.007375
      0.75634     -1.94234     11.43889         0.013275      0.003678      0.019076
      0.88212     -4.99706      8.30368        -0.000279     -0.008757      0.001498
      2.09081      0.23429      3.39605        -0.000424     -0.001936     -0.002434
      4.92836      1.87816      6.46508         0.000691     -0.000142      0.001829
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26304306 eV

  ML energy  without entropy=     -319.26304306  ML energy(sigma->0) =     -319.26304306

      MLFF:  cpu time      0.0199: real time      0.0244
     LOOP+:  cpu time      0.0199: real time      0.0244
 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:    -14.27576   -14.19026   -13.48089     1.40172    -1.00786    -0.19808
  in kB     -28.42774   -28.25747   -26.84488     2.79128    -2.00698    -0.39444
  external pressure =      -27.84 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.84 kB
  Total+kin.   -28.428     -28.257     -26.845       2.791      -2.007      -0.394
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662        -0.006485     -0.004950      0.004839
      0.32492     -4.15455      4.77308        -0.002001     -0.000613      0.001612
      1.21645     -2.36188      4.80456        -0.000043      0.002522      0.001557
      0.25863     -1.98177      5.16329        -0.001248      0.001096     -0.003331
      1.42944     -2.43931      3.74009         0.001841     -0.000248      0.000679
      1.95580     -2.67757      5.53679        -0.002212      0.000506      0.001061
     -5.02586     -1.76461      9.71724         0.010250      0.006243     -0.018046
     -4.20411     -3.37859      7.78882         0.005006      0.023097      0.001388
     -3.33760     -0.86525      7.87201        -0.212689     -0.079141     -0.042807
     -1.75644      0.13194      9.79171        -0.031101     -0.003336     -0.012201
     -1.74383      1.34494      2.42577         0.000950      0.002011      0.000932
     -1.71738      1.12234      7.34569        -0.032710     -0.017458      0.011232
     -1.04263      1.89666      4.89506         0.001256      0.003182     -0.006056
     -0.78715      3.52100      6.96736         0.000292      0.005392     -0.002118
     -0.73928     -1.33841      7.78506        -0.129935      0.097334      0.037564
     -0.52657     -1.04451     11.90052         0.002646     -0.000176      0.000679
     -4.46651      1.93464      9.65242        -0.000811      0.001807      0.002587
      0.72540     -3.49356      7.69117         0.007619     -0.014507     -0.001091
      0.84578      5.57066      6.65886        -0.003640     -0.002198     -0.002038
      0.77324      1.10142      3.07490         0.000239      0.001315     -0.000662
      0.88040     -1.86729      9.83241         0.007954     -0.003716      0.017275
      0.87956      1.42671      6.69255         0.002490      0.004032     -0.002743
      1.47805     -4.92019      9.80412         0.002169     -0.001703      0.002114
      1.92772     -1.14818      7.53202         0.011966      0.001240     -0.004351
      1.94915     -0.51382      4.85102         0.000279     -0.000012     -0.001742
     -2.09022      1.05670     12.22517         0.000445     -0.000892      0.000846
     -5.85307     -1.32821      7.24034         0.019707      0.001837      0.008752
     -1.75005      5.95488      7.16894         0.002511      0.001037     -0.002122
      3.38497      1.20157      3.38140        -0.001752     -0.003359      0.000464
      3.69554      0.89682      6.61212         0.001572      0.000861     -0.000839
      4.54288      3.39131      6.99062         0.001759      0.001614      0.001454
     -4.60341     -1.84005      8.14809        -0.059576     -0.038463      0.003171
     -1.88268     -0.24974      8.20129         0.474020      0.006926     -0.003024
     -1.86761     -0.30549     11.36276         0.004110     -0.000938     -0.003606
     -0.66374      5.03098      6.38562        -0.002251     -0.003553      0.013208
     -0.60652      1.96169      6.47255        -0.004556     -0.017685      0.012982
     -0.56727      1.96822      3.34194        -0.001154     -0.009709      0.004020
      0.73085     -1.93574      8.22386        -0.053718      0.030327     -0.007078
      0.75634     -1.94234     11.43889        -0.008795      0.000334     -0.014946
      0.88212     -4.99706      8.30368        -0.001473      0.011038     -0.000763
      2.09081      0.23429      3.39605        -0.001399     -0.001212      0.001241
      4.92836      1.87816      6.46508        -0.001534      0.000116     -0.000090
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26301998 eV

  ML energy  without entropy=     -319.26301998  ML energy(sigma->0) =     -319.26301998

      MLFF:  cpu time      0.0198: real time      0.0264
     LOOP+:  cpu time      0.0198: real time      0.0264
 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:    -14.71609   -13.96162   -13.27319     1.20355    -1.22046    -0.34152
  in kB     -29.30456   -27.80218   -26.43128     2.39667    -2.43033    -0.68008
  external pressure =      -27.85 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.85 kB
  Total+kin.   -29.305     -27.802     -26.431       2.397      -2.430      -0.680
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662         0.005041     -0.009664      0.001148
      0.32492     -4.15455      4.77308        -0.005811     -0.002302      0.002303
      1.21645     -2.36188      4.80456        -0.000553      0.003530      0.001833
      0.25863     -1.98177      5.16329        -0.001278      0.000867     -0.003381
      1.42944     -2.43931      3.74009         0.002283      0.000014     -0.000005
      1.95580     -2.67757      5.53679        -0.002407      0.000812      0.001883
     -5.02586     -1.76461      9.71724        -0.004511     -0.003912      0.008566
     -4.20411     -3.37859      7.78882        -0.004373     -0.007561      0.002777
     -3.33760     -0.86525      7.87201         0.070718      0.057232      0.017382
     -1.75644      0.13194      9.79171         0.005471      0.041302      0.042642
     -1.74383      1.34494      2.42577        -0.000441     -0.001020      0.002434
     -1.71738      1.12234      7.34569         0.015593      0.191377     -0.102340
     -1.04263      1.89666      4.89506        -0.003455     -0.006578      0.019585
     -0.78715      3.52100      6.96736        -0.003360     -0.016828      0.005289
     -0.73928     -1.33841      7.78506        -0.094038      0.126159      0.035542
     -0.52657     -1.04451     11.90052        -0.002273      0.002815     -0.003826
     -4.46651      1.93464      9.65242         0.000210      0.003538      0.002809
      0.72540     -3.49356      7.69117         0.006387     -0.011818     -0.001138
      0.84578      5.57066      6.65886         0.001471      0.001233     -0.001918
      0.77324      1.10142      3.07490        -0.000223     -0.001916      0.002281
      0.88040     -1.86729      9.83241         0.005441     -0.002484      0.012614
      0.87956      1.42671      6.69255        -0.019024      0.003008      0.004542
      1.47805     -4.92019      9.80412         0.002078     -0.001512      0.001790
      1.92772     -1.14818      7.53202         0.013601      0.004324     -0.004982
      1.94915     -0.51382      4.85102        -0.001223      0.002111      0.001277
     -2.09022      1.05670     12.22517         0.001630     -0.002495     -0.003172
     -5.85307     -1.32821      7.24034        -0.008327     -0.002545     -0.001777
     -1.75005      5.95488      7.16894         0.001612     -0.000978      0.001402
      3.38497      1.20157      3.38140        -0.001091     -0.003550      0.000432
      3.69554      0.89682      6.61212        -0.001552      0.000263     -0.000422
      4.54288      3.39131      6.99062        -0.001281     -0.000117      0.000304
     -4.60341     -1.84005      8.14809         0.030715      0.019218     -0.005706
     -1.87268     -0.23974      8.20129        -0.004611     -0.467981      0.020275
     -1.86761     -0.30549     11.36276         0.000589     -0.006607      0.006678
     -0.66374      5.03098      6.38562        -0.001323      0.012568     -0.009216
     -0.60652      1.96169      6.47255         0.035949      0.035494     -0.034750
     -0.56727      1.96822      3.34194         0.003551      0.008988     -0.012438
      0.73085     -1.93574      8.22386        -0.044328      0.021119     -0.007357
      0.75634     -1.94234     11.43889         0.007477      0.002376     -0.003443
      0.88212     -4.99706      8.30368        -0.003204      0.010305      0.001106
      2.09081      0.23429      3.39605        -0.000743     -0.000225     -0.000970
      4.92836      1.87816      6.46508        -0.000388      0.001442     -0.000054
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26303716 eV

  ML energy  without entropy=     -319.26303716  ML energy(sigma->0) =     -319.26303716

      MLFF:  cpu time      0.0199: real time      0.0289
     LOOP+:  cpu time      0.0199: real time      0.0289
 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:    -14.12814   -14.17289   -13.56799     0.97644    -0.84484    -0.30547
  in kB     -28.13376   -28.22288   -27.01832     1.94442    -1.68235    -0.60828
  external pressure =      -27.79 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.79 kB
  Total+kin.   -28.134     -28.223     -27.018       1.944      -1.682      -0.608
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662        -0.001312      0.007119     -0.003550
      0.32492     -4.15455      4.77308        -0.000848     -0.002379     -0.000940
      1.21645     -2.36188      4.80456        -0.000185     -0.001446     -0.002995
      0.25863     -1.98177      5.16329        -0.000519     -0.000223     -0.004228
      1.42944     -2.43931      3.74009         0.001075     -0.001082      0.000952
      1.95580     -2.67757      5.53679        -0.003366     -0.000314      0.000915
     -5.02586     -1.76461      9.71724         0.005003      0.004152     -0.010636
     -4.20411     -3.37859      7.78882         0.003465      0.009871     -0.000653
     -3.33760     -0.86525      7.87201        -0.074759     -0.061012     -0.016796
     -1.75644      0.13194      9.79171        -0.002039     -0.041442     -0.044962
     -1.74383      1.34494      2.42577         0.000415      0.001390     -0.000721
     -1.71738      1.12234      7.34569        -0.012740     -0.183538      0.096027
     -1.04263      1.89666      4.89506         0.005171      0.005958     -0.020900
     -0.78715      3.52100      6.96736         0.004117      0.017492     -0.003287
     -0.73928     -1.33841      7.78506         0.100052     -0.130454     -0.037942
     -0.52657     -1.04451     11.90052         0.006255     -0.004222      0.001636
     -4.46651      1.93464      9.65242         0.002537      0.002720      0.003379
      0.72540     -3.49356      7.69117        -0.005041      0.010701      0.001398
      0.84578      5.57066      6.65886        -0.002784     -0.002531      0.000050
      0.77324      1.10142      3.07490         0.001498      0.000951     -0.001765
      0.88040     -1.86729      9.83241        -0.007192      0.001685     -0.011761
      0.87956      1.42671      6.69255         0.019653     -0.001961     -0.003013
      1.47805     -4.92019      9.80412         0.000708      0.001398      0.000320
      1.92772     -1.14818      7.53202        -0.014962     -0.004098      0.003312
      1.94915     -0.51382      4.85102         0.000484     -0.000388      0.001215
     -2.09022      1.05670     12.22517        -0.001270      0.002191      0.002117
     -5.85307     -1.32821      7.24034         0.009195     -0.001211      0.002503
     -1.75005      5.95488      7.16894         0.001446      0.003430     -0.000096
      3.38497      1.20157      3.38140        -0.000718      0.000421      0.000939
      3.69554      0.89682      6.61212        -0.000276     -0.000438     -0.000523
      4.54288      3.39131      6.99062         0.000461      0.003520     -0.002792
     -4.60341     -1.84005      8.14809        -0.033564     -0.017649      0.001921
     -1.87268     -0.25974      8.20129        -0.001807      0.458811     -0.011470
     -1.86761     -0.30549     11.36276         0.001074      0.002389     -0.006046
     -0.66374      5.03098      6.38562        -0.003057     -0.009412      0.008501
     -0.60652      1.96169      6.47255        -0.035646     -0.034074      0.033333
     -0.56727      1.96822      3.34194        -0.003066     -0.005512      0.010176
      0.73085     -1.93574      8.22386         0.045512     -0.020118      0.007620
      0.75634     -1.94234     11.43889        -0.002889      0.001678      0.007568
      0.88212     -4.99706      8.30368         0.001449     -0.008005     -0.000368
      2.09081      0.23429      3.39605        -0.001075     -0.002912     -0.000227
      4.92836      1.87816      6.46508        -0.000455     -0.001453      0.001790
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26309116 eV

  ML energy  without entropy=     -319.26309116  ML energy(sigma->0) =     -319.26309116

      MLFF:  cpu time      0.0197: real time      0.0268
     LOOP+:  cpu time      0.0197: real time      0.0268
 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:    -14.53032   -14.25514   -13.09786     1.07565    -0.86619    -0.27711
  in kB     -28.93463   -28.38667   -26.08215     2.14196    -1.72487    -0.55181
  external pressure =      -27.80 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.80 kB
  Total+kin.   -28.935     -28.387     -26.082       2.142      -1.725      -0.552
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662        -0.004077      0.000720     -0.000696
      0.32492     -4.15455      4.77308        -0.004550     -0.000417     -0.000829
      1.21645     -2.36188      4.80456        -0.000535      0.002507     -0.000758
      0.25863     -1.98177      5.16329        -0.001293      0.000811     -0.003018
      1.42944     -2.43931      3.74009         0.001755     -0.000192      0.000434
      1.95580     -2.67757      5.53679        -0.002662      0.000658      0.001671
     -5.02586     -1.76461      9.71724        -0.000938      0.001222      0.004752
     -4.20411     -3.37859      7.78882        -0.001673     -0.001508     -0.000026
     -3.33760     -0.86525      7.87201         0.038402      0.014740      0.040011
     -1.75644      0.13194      9.79171         0.015170      0.045740      0.214109
     -1.74383      1.34494      2.42577        -0.000885      0.000006     -0.001290
     -1.71738      1.12234      7.34569        -0.008550     -0.095545      0.090590
     -1.04263      1.89666      4.89506         0.002916      0.002945     -0.010481
     -0.78715      3.52100      6.96736         0.004638      0.015499     -0.000895
     -0.73928     -1.33841      7.78506        -0.036404      0.034381      0.046041
     -0.52657     -1.04451     11.90052        -0.010366      0.008531     -0.012985
     -4.46651      1.93464      9.65242         0.001444      0.002125      0.003543
      0.72540     -3.49356      7.69117         0.003930     -0.007138     -0.000685
      0.84578      5.57066      6.65886         0.014528      0.011741     -0.011748
      0.77324      1.10142      3.07490         0.002221     -0.001548     -0.001465
      0.88040     -1.86729      9.83241        -0.000755      0.000959      0.007579
      0.87956      1.42671      6.69255         0.013531      0.001510     -0.001223
      1.47805     -4.92019      9.80412         0.001551     -0.001088     -0.000937
      1.92772     -1.14818      7.53202         0.003796     -0.000551     -0.000741
      1.94915     -0.51382      4.85102         0.000810     -0.000455      0.000023
     -2.09022      1.05670     12.22517         0.004936     -0.009868     -0.017183
     -5.85307     -1.32821      7.24034        -0.005254     -0.002163     -0.001189
     -1.75005      5.95488      7.16894         0.004568      0.002305     -0.000564
      3.38497      1.20157      3.38140         0.001959     -0.002718     -0.000985
      3.69554      0.89682      6.61212         0.000392      0.000398     -0.000821
      4.54288      3.39131      6.99062        -0.002060      0.004184     -0.001890
     -4.60341     -1.84005      8.14809         0.007103      0.004905     -0.005259
     -1.87268     -0.24974      8.21129         0.003842      0.009828     -0.441617
     -1.86761     -0.30549     11.36276        -0.002841     -0.011845      0.073190
     -0.66374      5.03098      6.38562        -0.015156     -0.011833      0.000257
     -0.60652      1.96169      6.47255        -0.023941     -0.028614      0.021442
     -0.56727      1.96822      3.34194        -0.001211      0.002400      0.006683
      0.73085     -1.93574      8.22386        -0.009174      0.004131     -0.007588
      0.75634     -1.94234     11.43889         0.015501     -0.005395      0.002895
      0.88212     -4.99706      8.30368        -0.007619      0.010555      0.008558
      2.09081      0.23429      3.39605        -0.003213     -0.000958      0.001134
      4.92836      1.87816      6.46508         0.000161     -0.000963      0.001959
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26318240 eV

  ML energy  without entropy=     -319.26318240  ML energy(sigma->0) =     -319.26318240

      MLFF:  cpu time      0.0211: real time      0.0222
     LOOP+:  cpu time      0.0211: real time      0.0222
 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:    -14.32399   -13.87993   -13.73298     1.10840    -1.18805    -0.36534
  in kB     -28.52377   -27.63950   -27.34688     2.20719    -2.36580    -0.72752
  external pressure =      -27.84 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.84 kB
  Total+kin.   -28.524     -27.639     -27.347       2.207      -2.366      -0.728
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662         0.007745     -0.003273     -0.001677
      0.32492     -4.15455      4.77308        -0.002118     -0.004230      0.002207
      1.21645     -2.36188      4.80456        -0.000201     -0.000403     -0.000391
      0.25863     -1.98177      5.16329        -0.000509     -0.000179     -0.004572
      1.42944     -2.43931      3.74009         0.001603     -0.000888      0.000517
      1.95580     -2.67757      5.53679        -0.003111     -0.000169      0.001114
     -5.02586     -1.76461      9.71724         0.001448     -0.000942     -0.006771
     -4.20411     -3.37859      7.78882         0.000714      0.003734      0.002139
     -3.33760     -0.86525      7.87201        -0.040409     -0.018467     -0.038227
     -1.75644      0.13194      9.79171        -0.010605     -0.041463     -0.201004
     -1.74383      1.34494      2.42577         0.000852      0.000347      0.002993
     -1.71738      1.12234      7.34569         0.010394      0.097878     -0.090577
     -1.04263      1.89666      4.89506        -0.001193     -0.003561      0.009073
     -0.78715      3.52100      6.96736        -0.003833     -0.014667      0.002871
     -0.73928     -1.33841      7.78506         0.036706     -0.034807     -0.045639
     -0.52657     -1.04451     11.90052         0.014154     -0.009791      0.010628
     -4.46651      1.93464      9.65242         0.001328      0.004091      0.002667
      0.72540     -3.49356      7.69117        -0.002499      0.005861      0.000912
      0.84578      5.57066      6.65886        -0.015580     -0.012820      0.009742
      0.77324      1.10142      3.07490        -0.000942      0.000564      0.001973
      0.88040     -1.86729      9.83241        -0.001003     -0.001721     -0.006575
      0.87956      1.42671      6.69255        -0.012751     -0.000487      0.002724
      1.47805     -4.92019      9.80412         0.001247      0.000946      0.003024
      1.92772     -1.14818      7.53202        -0.005035      0.000803     -0.000950
      1.94915     -0.51382      4.85102        -0.001513      0.002179      0.002426
     -2.09022      1.05670     12.22517        -0.004517      0.009415      0.015912
     -5.85307     -1.32821      7.24034         0.006037     -0.001581      0.001896
     -1.75005      5.95488      7.16894        -0.001465      0.000174      0.001858
      3.38497      1.20157      3.38140        -0.003726     -0.000456      0.002327
      3.69554      0.89682      6.61212        -0.002207     -0.000574     -0.000126
      4.54288      3.39131      6.99062         0.001211     -0.000744     -0.000593
     -4.60341     -1.84005      8.14809        -0.009696     -0.003367      0.001478
     -1.87268     -0.24974      8.19129        -0.006804     -0.021800      0.423756
     -1.86761     -0.30549     11.36276         0.004463      0.007603     -0.071473
     -0.66374      5.03098      6.38562         0.010589      0.014813     -0.000992
     -0.60652      1.96169      6.47255         0.024098      0.029927     -0.022485
     -0.56727      1.96822      3.34194         0.001694      0.001103     -0.008894
      0.73085     -1.93574      8.22386         0.010028     -0.003075      0.007794
      0.75634     -1.94234     11.43889        -0.010731      0.009336      0.001184
      0.88212     -4.99706      8.30368         0.005764     -0.008083     -0.007719
      2.09081      0.23429      3.39605         0.001375     -0.002183     -0.002318
      4.92836      1.87816      6.46508        -0.001003      0.000954     -0.000233
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26325322 eV

  ML energy  without entropy=     -319.26325322  ML energy(sigma->0) =     -319.26325322

      MLFF:  cpu time      0.0201: real time      0.0224
     LOOP+:  cpu time      0.0201: real time      0.0224
 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:    -14.39195   -14.17517   -13.40672     0.77320    -1.10262    -0.19120
  in kB     -28.65910   -28.22743   -26.69719     1.53970    -2.19568    -0.38074
  external pressure =      -27.86 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.86 kB
  Total+kin.   -28.659     -28.227     -26.697       1.540      -2.196      -0.381
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662         0.002360     -0.000944     -0.002830
      0.32492     -4.15455      4.77308        -0.003907     -0.002134      0.001105
      1.21645     -2.36188      4.80456         0.000022      0.000751     -0.001813
      0.25863     -1.98177      5.16329        -0.000830     -0.000017     -0.004196
      1.42944     -2.43931      3.74009         0.001878     -0.000228      0.000385
      1.95580     -2.67757      5.53679        -0.002964     -0.000047      0.000830
     -5.02586     -1.76461      9.71724        -0.010325     -0.002465     -0.017175
     -4.20411     -3.37859      7.78882        -0.002410      0.001056     -0.001775
     -3.33760     -0.86525      7.87201         0.000258     -0.000506     -0.000314
     -1.75644      0.13194      9.79171         0.034533      0.002333     -0.011400
     -1.74383      1.34494      2.42577        -0.001072      0.001750      0.000787
     -1.71738      1.12234      7.34569         0.000093     -0.002990      0.001974
     -1.04263      1.89666      4.89506         0.000354     -0.002268     -0.001771
     -0.78715      3.52100      6.96736        -0.007077     -0.014053      0.002972
     -0.73928     -1.33841      7.78506         0.001485     -0.000378      0.002041
     -0.52657     -1.04451     11.90052         0.184585     -0.085661      0.063319
     -4.46651      1.93464      9.65242         0.003745      0.003542      0.003436
      0.72540     -3.49356      7.69117         0.000434      0.004669      0.003268
      0.84578      5.57066      6.65886         0.150655      0.096666     -0.022157
      0.77324      1.10142      3.07490        -0.002156      0.001057      0.000713
      0.88040     -1.86729      9.83241        -0.009201      0.006157      0.019146
      0.87956      1.42671      6.69255         0.001426     -0.001338      0.001483
      1.47805     -4.92019      9.80412         0.000850      0.003324      0.006609
      1.92772     -1.14818      7.53202        -0.001826     -0.000024      0.002107
      1.94915     -0.51382      4.85102        -0.002352     -0.000201      0.005120
     -2.09022      1.05670     12.22517         0.034309     -0.024806     -0.016067
     -5.85307     -1.32821      7.24034        -0.018332      0.001139     -0.006838
     -1.75005      5.95488      7.16894        -0.011794      0.004367      0.005925
      3.38497      1.20157      3.38140        -0.003137      0.000995      0.003377
      3.69554      0.89682      6.61212        -0.000708      0.001938      0.000833
      4.54288      3.39131      6.99062        -0.007865      0.021743     -0.001440
     -4.60341     -1.84005      8.14809         0.008873     -0.000336      0.015907
     -1.87268     -0.24974      8.20129        -0.003580     -0.001988     -0.004481
     -1.85761     -0.30549     11.36276        -0.467433      0.022514     -0.009558
     -0.66374      5.03098      6.38562         0.053834      0.027277      0.005702
     -0.60652      1.96169      6.47255        -0.000220      0.011531     -0.000018
     -0.56727      1.96822      3.34194         0.001725      0.001499     -0.000216
      0.73085     -1.93574      8.22386         0.001153     -0.004585     -0.013474
      0.75634     -1.94234     11.43889         0.060392     -0.037713     -0.005923
      0.88212     -4.99706      8.30368         0.004003     -0.014427     -0.012534
      2.09081      0.23429      3.39605         0.008526     -0.006343     -0.009141
      4.92836      1.87816      6.46508         0.001697     -0.010852     -0.003917
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26304992 eV

  ML energy  without entropy=     -319.26304992  ML energy(sigma->0) =     -319.26304992

      MLFF:  cpu time      0.0200: real time      0.0286
     LOOP+:  cpu time      0.0200: real time      0.0286
 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:    -14.44873   -13.95559   -13.44099     1.41083    -0.95934    -0.44816
  in kB     -28.77218   -27.79016   -26.76543     2.80942    -1.91036    -0.89243
  external pressure =      -27.78 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.78 kB
  Total+kin.   -28.772     -27.790     -26.765       2.809      -1.910      -0.892
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662         0.001319     -0.001583      0.000442
      0.32492     -4.15455      4.77308        -0.002750     -0.002486      0.000276
      1.21645     -2.36188      4.80456        -0.000774      0.001318      0.000665
      0.25863     -1.98177      5.16329        -0.000968      0.000637     -0.003411
      1.42944     -2.43931      3.74009         0.001491     -0.000848      0.000558
      1.95580     -2.67757      5.53679        -0.002795      0.000537      0.001953
     -5.02586     -1.76461      9.71724         0.010847      0.002761      0.015156
     -4.20411     -3.37859      7.78882         0.001438      0.001297      0.003899
     -3.33760     -0.86525      7.87201        -0.003013     -0.003601      0.001300
     -1.75644      0.13194      9.79171        -0.031364     -0.002350      0.011102
     -1.74383      1.34494      2.42577         0.001030     -0.001375      0.000908
     -1.71738      1.12234      7.34569         0.001220      0.001572     -0.001089
     -1.04263      1.89666      4.89506         0.001379      0.001723      0.000331
     -0.78715      3.52100      6.96736         0.007888      0.014918     -0.001010
     -0.73928     -1.33841      7.78506        -0.001010     -0.000325     -0.002499
     -0.52657     -1.04451     11.90052        -0.171791      0.078073     -0.061240
     -4.46651      1.93464      9.65242        -0.001045      0.002706      0.002738
      0.72540     -3.49356      7.69117         0.000924     -0.005766     -0.003015
      0.84578      5.57066      6.65886        -0.158777     -0.104835      0.021616
      0.77324      1.10142      3.07490         0.003472     -0.002065     -0.000220
      0.88040     -1.86729      9.83241         0.007430     -0.006905     -0.018048
      0.87956      1.42671      6.69255        -0.000633      0.002391      0.000043
      1.47805     -4.92019      9.80412         0.001921     -0.003422     -0.004405
      1.92772     -1.14818      7.53202         0.000538      0.000243     -0.003769
      1.94915     -0.51382      4.85102         0.001641      0.001930     -0.002691
     -2.09022      1.05670     12.22517        -0.033404      0.023370      0.014392
     -5.85307     -1.32821      7.24034         0.019111     -0.004855      0.007559
     -1.75005      5.95488      7.16894         0.014967     -0.001906     -0.004673
      3.38497      1.20157      3.38140         0.001251     -0.004195     -0.002006
      3.69554      0.89682      6.61212        -0.001110     -0.002100     -0.001781
      4.54288      3.39131      6.99062         0.006998     -0.018206     -0.001050
     -4.60341     -1.84005      8.14809        -0.011404      0.001833     -0.019734
     -1.87268     -0.24974      8.20129         0.002991     -0.001503      0.002824
     -1.87761     -0.30549     11.36276         0.466927     -0.011432      0.003638
     -0.66374      5.03098      6.38562        -0.058791     -0.024705     -0.006396
     -0.60652      1.96169      6.47255         0.000267     -0.010550     -0.001003
     -0.56727      1.96822      3.34194        -0.001256      0.001947     -0.001980
      0.73085     -1.93574      8.22386        -0.000278      0.005611      0.013653
      0.75634     -1.94234     11.43889        -0.055334      0.041259      0.010032
      0.88212     -4.99706      8.30368        -0.005628      0.016818      0.013289
      2.09081      0.23429      3.39605        -0.010414      0.003278      0.008037
      4.92836      1.87816      6.46508        -0.002514      0.010791      0.005611
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26304064 eV

  ML energy  without entropy=     -319.26304064  ML energy(sigma->0) =     -319.26304064

      MLFF:  cpu time      0.0212: real time      0.0224
     LOOP+:  cpu time      0.0212: real time      0.0224
 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:    -14.72785   -13.96043   -13.25316     1.00123    -0.85938    -0.39038
  in kB     -29.32800   -27.79980   -26.39140     1.99377    -1.71130    -0.77738
  external pressure =      -27.84 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.84 kB
  Total+kin.   -29.328     -27.800     -26.391       1.994      -1.711      -0.777
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662         0.001790     -0.000131     -0.000855
      0.32492     -4.15455      4.77308        -0.006041     -0.003367     -0.001625
      1.21645     -2.36188      4.80456         0.000787      0.004099     -0.001561
      0.25863     -1.98177      5.16329        -0.000863      0.001256     -0.003467
      1.42944     -2.43931      3.74009         0.002432      0.000294     -0.000463
      1.95580     -2.67757      5.53679        -0.002739      0.000766      0.001585
     -5.02586     -1.76461      9.71724        -0.007012     -0.001566     -0.010763
     -4.20411     -3.37859      7.78882         0.000792     -0.000501     -0.000218
     -3.33760     -0.86525      7.87201         0.003893      0.001543      0.002636
     -1.75644      0.13194      9.79171         0.004394      0.044542     -0.052296
     -1.74383      1.34494      2.42577         0.000440     -0.001000     -0.000817
     -1.71738      1.12234      7.34569        -0.000704     -0.003213      0.003608
     -1.04263      1.89666      4.89506         0.000329     -0.001812     -0.001353
     -0.78715      3.52100      6.96736        -0.005217     -0.009516      0.002660
     -0.73928     -1.33841      7.78506        -0.001957      0.002407      0.002347
     -0.52657     -1.04451     11.90052        -0.078971      0.073863     -0.034736
     -4.46651      1.93464      9.65242         0.000936      0.003816      0.003193
      0.72540     -3.49356      7.69117         0.006293     -0.017836     -0.003794
      0.84578      5.57066      6.65886         0.095932      0.108353     -0.016653
      0.77324      1.10142      3.07490         0.001855      0.000043      0.000426
      0.88040     -1.86729      9.83241         0.004093     -0.004300     -0.011415
      0.87956      1.42671      6.69255         0.000165     -0.002027      0.001013
      1.47805     -4.92019      9.80412         0.004192     -0.007181     -0.018908
      1.92772     -1.14818      7.53202        -0.000628     -0.002347     -0.001876
      1.94915     -0.51382      4.85102         0.000451      0.001894      0.001073
     -2.09022      1.05670     12.22517        -0.022093      0.180790      0.098030
     -5.85307     -1.32821      7.24034         0.011689     -0.002096      0.002314
     -1.75005      5.95488      7.16894        -0.011018      0.006682      0.006157
      3.38497      1.20157      3.38140         0.018145      0.002464     -0.003803
      3.69554      0.89682      6.61212        -0.000167     -0.001294     -0.002503
      4.54288      3.39131      6.99062         0.004482     -0.007963     -0.002734
     -4.60341     -1.84005      8.14809        -0.007559      0.000596      0.002288
     -1.87268     -0.24974      8.20129        -0.001482     -0.006238     -0.010545
     -1.86761     -0.29549     11.36276         0.020228     -0.456379     -0.011778
     -0.66374      5.03098      6.38562         0.038464      0.017310      0.004343
     -0.60652      1.96169      6.47255         0.002132      0.009591     -0.001492
     -0.56727      1.96822      3.34194         0.000044      0.003155     -0.000331
      0.73085     -1.93574      8.22386        -0.000031      0.010167      0.009305
      0.75634     -1.94234     11.43889        -0.033157      0.022570      0.008084
      0.88212     -4.99706      8.30368        -0.034347      0.036686      0.037540
      2.09081      0.23429      3.39605        -0.005943     -0.011504     -0.004500
      4.92836      1.87816      6.46508        -0.004028      0.007383      0.011883
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26309338 eV

  ML energy  without entropy=     -319.26309338  ML energy(sigma->0) =     -319.26309338

      MLFF:  cpu time      0.0198: real time      0.0321
     LOOP+:  cpu time      0.0198: real time      0.0321
 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:    -14.11440   -14.17531   -13.58759     1.18235    -1.18936    -0.25482
  in kB     -28.10640   -28.22771   -27.05735     2.35445    -2.36840    -0.50743
  external pressure =      -27.80 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.80 kB
  Total+kin.   -28.106     -28.228     -27.057       2.354      -2.368      -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)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662         0.001885     -0.002383     -0.001541
      0.32492     -4.15455      4.77308        -0.000637     -0.001277      0.002980
      1.21645     -2.36188      4.80456        -0.001535     -0.001999      0.000393
      0.25863     -1.98177      5.16329        -0.000938     -0.000623     -0.004134
      1.42944     -2.43931      3.74009         0.000939     -0.001360      0.001399
      1.95580     -2.67757      5.53679        -0.003018     -0.000272      0.001206
     -5.02586     -1.76461      9.71724         0.007515      0.001832      0.008679
     -4.20411     -3.37859      7.78882        -0.001735      0.002815      0.002328
     -3.33760     -0.86525      7.87201        -0.006590     -0.005640     -0.001650
     -1.75644      0.13194      9.79171        -0.001015     -0.044708      0.050800
     -1.74383      1.34494      2.42577        -0.000485      0.001370      0.002490
     -1.71738      1.12234      7.34569         0.002017      0.001788     -0.002725
     -1.04263      1.89666      4.89506         0.001400      0.001249     -0.000094
     -0.78715      3.52100      6.96736         0.006017      0.010328     -0.000689
     -0.73928     -1.33841      7.78506         0.002423     -0.003125     -0.002805
     -0.52657     -1.04451     11.90052         0.085330     -0.075447      0.033560
     -4.46651      1.93464      9.65242         0.001798      0.002438      0.003008
      0.72540     -3.49356      7.69117        -0.004870      0.016545      0.004006
      0.84578      5.57066      6.65886        -0.102284     -0.112173      0.015582
      0.77324      1.10142      3.07490        -0.000558     -0.001015      0.000076
      0.88040     -1.86729      9.83241        -0.005803      0.003464      0.012299
      0.87956      1.42671      6.69255         0.000638      0.003057      0.000514
      1.47805     -4.92019      9.80412        -0.001400      0.007016      0.020930
      1.92772     -1.14818      7.53202        -0.000657      0.002545      0.000194
      1.94915     -0.51382      4.85102        -0.001147     -0.000166      0.001386
     -2.09022      1.05670     12.22517         0.020455     -0.172253     -0.092101
     -5.85307     -1.32821      7.24034        -0.010757     -0.001662     -0.001565
     -1.75005      5.95488      7.16894         0.014110     -0.004194     -0.004853
      3.38497      1.20157      3.38140        -0.019808     -0.005589      0.005149
      3.69554      0.89682      6.61212        -0.001639      0.001125      0.001540
      4.54288      3.39131      6.99062        -0.005330      0.011363      0.000229
     -4.60341     -1.84005      8.14809         0.004926      0.000930     -0.006089
     -1.87268     -0.24974      8.20129         0.000888      0.002758      0.008905
     -1.86761     -0.31549     11.36276        -0.013716      0.446344      0.003127
     -0.66374      5.03098      6.38562        -0.043197     -0.014303     -0.005031
     -0.60652      1.96169      6.47255        -0.002085     -0.008551      0.000474
     -0.56727      1.96822      3.34194         0.000436      0.000299     -0.001861
      0.73085     -1.93574      8.22386         0.000890     -0.009022     -0.009009
      0.75634     -1.94234     11.43889         0.037958     -0.018477     -0.003965
      0.88212     -4.99706      8.30368         0.032331     -0.033978     -0.036363
      2.09081      0.23429      3.39605         0.004066      0.008332      0.003308
      4.92836      1.87816      6.46508         0.003184     -0.007380     -0.010086
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26315525 eV

  ML energy  without entropy=     -319.26315525  ML energy(sigma->0) =     -319.26315525

      MLFF:  cpu time      0.0204: real time      0.0236
     LOOP+:  cpu time      0.0204: real time      0.0236
 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:    -14.31460   -13.90300   -13.73042     1.01647    -0.85061    -0.30179
  in kB     -28.50506   -27.68545   -27.34178     2.02412    -1.69384    -0.60097
  external pressure =      -27.84 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.84 kB
  Total+kin.   -28.505     -27.685     -27.342       2.024      -1.694      -0.601
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662         0.000377     -0.001660      0.000056
      0.32492     -4.15455      4.77308        -0.001642     -0.003247     -0.000551
      1.21645     -2.36188      4.80456        -0.001302     -0.000706     -0.000587
      0.25863     -1.98177      5.16329        -0.001014     -0.000172     -0.003820
      1.42944     -2.43931      3.74009         0.001306     -0.001338      0.000723
      1.95580     -2.67757      5.53679        -0.003224     -0.000064      0.001772
     -5.02586     -1.76461      9.71724         0.000333     -0.000712      0.003575
     -4.20411     -3.37859      7.78882        -0.002268     -0.001578      0.000395
     -3.33760     -0.86525      7.87201        -0.016277     -0.009927     -0.010676
     -1.75644      0.13194      9.79171        -0.012287     -0.048788      0.202755
     -1.74383      1.34494      2.42577        -0.001075      0.000377     -0.001327
     -1.71738      1.12234      7.34569         0.003400      0.009073     -0.015415
     -1.04263      1.89666      4.89506         0.001067      0.000605     -0.002813
     -0.78715      3.52100      6.96736         0.002138      0.004323      0.000048
     -0.73928     -1.33841      7.78506         0.012015     -0.012272     -0.011999
     -0.52657     -1.04451     11.90052         0.061080     -0.033422      0.053867
     -4.46651      1.93464      9.65242         0.001141      0.004061      0.004142
      0.72540     -3.49356      7.69117         0.006468     -0.016043     -0.000921
      0.84578      5.57066      6.65886        -0.019213     -0.014204      0.032156
      0.77324      1.10142      3.07490         0.002418     -0.000925      0.000178
      0.88040     -1.86729      9.83241        -0.001352     -0.001985      0.009017
      0.87956      1.42671      6.69255         0.003496      0.001877     -0.000720
      1.47805     -4.92019      9.80412         0.002596     -0.003890     -0.008656
      1.92772     -1.14818      7.53202         0.002318     -0.001180     -0.001772
      1.94915     -0.51382      4.85102         0.001666      0.002498     -0.000333
     -2.09022      1.05670     12.22517        -0.012426      0.093942      0.088283
     -5.85307     -1.32821      7.24034        -0.008310     -0.001636     -0.001247
     -1.75005      5.95488      7.16894         0.003422      0.002368      0.001033
      3.38497      1.20157      3.38140         0.011965     -0.001030     -0.002355
      3.69554      0.89682      6.61212         0.000790      0.000950     -0.002288
      4.54288      3.39131      6.99062        -0.002920      0.006711     -0.002186
     -4.60341     -1.84005      8.14809         0.012303      0.007781     -0.000563
     -1.87268     -0.24974      8.20129         0.003630      0.004646      0.070992
     -1.86761     -0.30549     11.37276        -0.006756     -0.014094     -0.430617
     -0.66374      5.03098      6.38562        -0.006126      0.000087     -0.003794
     -0.60652      1.96169      6.47255        -0.006609     -0.008350      0.007102
     -0.56727      1.96822      3.34194         0.000524      0.002737     -0.000273
      0.73085     -1.93574      8.22386        -0.012263      0.014778      0.000718
      0.75634     -1.94234     11.43889         0.015699     -0.005297     -0.006587
      0.88212     -4.99706      8.30368        -0.024815      0.031723      0.024058
      2.09081      0.23429      3.39605        -0.008881     -0.004706      0.000158
      4.92836      1.87816      6.46508        -0.001392     -0.001310      0.008476
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26321678 eV

  ML energy  without entropy=     -319.26321678  ML energy(sigma->0) =     -319.26321678

      MLFF:  cpu time      0.0213: real time      0.0217
     LOOP+:  cpu time      0.0213: real time      0.0217
 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:    -14.53880   -14.23186   -13.10084     1.16438    -1.21080    -0.34402
  in kB     -28.95154   -28.34030   -26.08807     2.31866    -2.41109    -0.68505
  external pressure =      -27.79 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.79 kB
  Total+kin.   -28.952     -28.340     -26.088       2.319      -2.411      -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)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662         0.003303     -0.000867     -0.002453
      0.32492     -4.15455      4.77308        -0.005019     -0.001381      0.001935
      1.21645     -2.36188      4.80456         0.000558      0.002805     -0.000585
      0.25863     -1.98177      5.16329        -0.000785      0.000791     -0.003781
      1.42944     -2.43931      3.74009         0.002062      0.000261      0.000223
      1.95580     -2.67757      5.53679        -0.002538      0.000553      0.001013
     -5.02586     -1.76461      9.71724         0.000156      0.000996     -0.005774
     -4.20411     -3.37859      7.78882         0.001351      0.003931      0.001707
     -3.33760     -0.86525      7.87201         0.013826      0.005972      0.011793
     -1.75644      0.13194      9.79171         0.016767      0.053720     -0.219249
     -1.74383      1.34494      2.42577         0.001039     -0.000021      0.003009
     -1.71738      1.12234      7.34569        -0.002131     -0.010645      0.016490
     -1.04263      1.89666      4.89506         0.000651     -0.001199      0.001391
     -0.78715      3.52100      6.96736        -0.001412     -0.003634      0.001949
     -0.73928     -1.33841      7.78506        -0.011744      0.011753      0.011713
     -0.52657     -1.04451     11.90052        -0.056520      0.031800     -0.056836
     -4.46651      1.93464      9.65242         0.001624      0.002157      0.002047
      0.72540     -3.49356      7.69117        -0.005105      0.014907      0.001160
      0.84578      5.57066      6.65886         0.018990      0.013802     -0.034633
      0.77324      1.10142      3.07490        -0.001135     -0.000045      0.000326
      0.88040     -1.86729      9.83241        -0.000394      0.001210     -0.008198
      0.87956      1.42671      6.69255        -0.002741     -0.000886      0.002277
      1.47805     -4.92019      9.80412         0.000203      0.003727      0.010740
      1.92772     -1.14818      7.53202        -0.003653      0.001400      0.000101
      1.94915     -0.51382      4.85102        -0.002379     -0.000766      0.002812
     -2.09022      1.05670     12.22517         0.012199     -0.090549     -0.088442
     -5.85307     -1.32821      7.24034         0.009313     -0.002104      0.002010
     -1.75005      5.95488      7.16894        -0.000425      0.000152      0.000299
      3.38497      1.20157      3.38140        -0.013748     -0.002108      0.003738
      3.69554      0.89682      6.61212        -0.002600     -0.001134      0.001330
      4.54288      3.39131      6.99062         0.002123     -0.003384     -0.000309
     -4.60341     -1.84005      8.14809        -0.015105     -0.006361     -0.003182
     -1.87268     -0.24974      8.20129        -0.004237     -0.008075     -0.073671
     -1.86761     -0.30549     11.35276         0.006370      0.000675      0.447064
     -0.66374      5.03098      6.38562         0.001761      0.002980      0.003141
     -0.60652      1.96169      6.47255         0.006749      0.009551     -0.008223
     -0.56727      1.96822      3.34194        -0.000045      0.000719     -0.001912
      0.73085     -1.93574      8.22386         0.013305     -0.013810     -0.000401
      0.75634     -1.94234     11.43889        -0.011122      0.009329      0.010734
      0.88212     -4.99706      8.30368         0.022904     -0.029086     -0.023265
      2.09081      0.23429      3.39605         0.007038      0.001524     -0.001370
      4.92836      1.87816      6.46508         0.000544      0.001340     -0.006721
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26315730 eV

  ML energy  without entropy=     -319.26315730  ML energy(sigma->0) =     -319.26315730

      MLFF:  cpu time      0.0195: real time      0.0315
     LOOP+:  cpu time      0.0195: real time      0.0315
 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:    -14.16781   -14.12477   -13.56279     1.32307    -1.05988    -0.20598
  in kB     -28.21276   -28.12706   -27.00798     2.63467    -2.11058    -0.41017
  external pressure =      -27.78 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.78 kB
  Total+kin.   -28.213     -28.127     -27.008       2.635      -2.111      -0.410
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662         0.001986     -0.002923     -0.005174
      0.32492     -4.15455      4.77308        -0.002939      0.000139     -0.000016
      1.21645     -2.36188      4.80456        -0.000026      0.003557     -0.000225
      0.25863     -1.98177      5.16329        -0.000635     -0.000294     -0.003820
      1.42944     -2.43931      3.74009         0.003581      0.001176     -0.005991
      1.95580     -2.67757      5.53679        -0.003569     -0.000072      0.001367
     -5.02586     -1.76461      9.71724         0.042709     -0.002300      0.051112
     -4.20411     -3.37859      7.78882         0.001259     -0.000947     -0.002213
     -3.33760     -0.86525      7.87201         0.004717      0.000593     -0.000524
     -1.75644      0.13194      9.79171        -0.006444     -0.008808      0.015290
     -1.74383      1.34494      2.42577        -0.001829      0.000580      0.000078
     -1.71738      1.12234      7.34569         0.001095     -0.002238      0.002812
     -1.04263      1.89666      4.89506         0.001005     -0.001381     -0.000784
     -0.78715      3.52100      6.96736         0.032376      0.015387     -0.005905
     -0.73928     -1.33841      7.78506        -0.001205      0.000520      0.002455
     -0.52657     -1.04451     11.90052        -0.015806      0.000966     -0.003252
     -4.46651      1.93464      9.65242         0.001818      0.001983      0.003375
      0.72540     -3.49356      7.69117         0.001774     -0.001815      0.000206
      0.84578      5.57066      6.65886         0.217873      0.065615      0.034327
      0.77324      1.10142      3.07490        -0.008031      0.009525      0.004049
      0.88040     -1.86729      9.83241        -0.003283      0.000597      0.001623
      0.87956      1.42671      6.69255         0.003062     -0.000327      0.001771
      1.47805     -4.92019      9.80412         0.002083     -0.000760     -0.000509
      1.92772     -1.14818      7.53202        -0.000895      0.000455      0.000354
      1.94915     -0.51382      4.85102        -0.001833      0.002254      0.017293
     -2.09022      1.05670     12.22517        -0.002787     -0.018148     -0.008210
     -5.85307     -1.32821      7.24034        -0.002767     -0.001582     -0.002917
     -1.75005      5.95488      7.16894         0.125837     -0.077200     -0.065642
      3.38497      1.20157      3.38140         0.011662      0.009065      0.004371
      3.69554      0.89682      6.61212        -0.000702      0.000505      0.000410
      4.54288      3.39131      6.99062        -0.002595      0.003465     -0.002221
     -4.60341     -1.84005      8.14809        -0.006940      0.000077      0.006499
     -1.87268     -0.24974      8.20129        -0.000257     -0.000878     -0.013801
     -1.86761     -0.30549     11.36276         0.057475      0.038946     -0.003572
     -0.65374      5.03098      6.38562        -0.458278     -0.007322     -0.000124
     -0.60652      1.96169      6.47255        -0.003360      0.002945     -0.001528
     -0.56727      1.96822      3.34194         0.004998     -0.001113     -0.001158
      0.73085     -1.93574      8.22386         0.001729      0.000431     -0.000974
      0.75634     -1.94234     11.43889         0.014721     -0.003491      0.002584
      0.88212     -4.99706      8.30368        -0.010242      0.007476      0.007295
      2.09081      0.23429      3.39605         0.001800     -0.034225     -0.030539
      4.92836      1.87816      6.46508         0.000863     -0.000434      0.001830
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26308838 eV

  ML energy  without entropy=     -319.26308838  ML energy(sigma->0) =     -319.26308838

      MLFF:  cpu time      0.0212: real time      0.0215
     LOOP+:  cpu time      0.0212: real time      0.0215
 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:    -14.67004   -14.01147   -13.28201     0.86377    -0.99125    -0.43806
  in kB     -29.21287   -27.90145   -26.44884     1.72005    -1.97390    -0.87232
  external pressure =      -27.85 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.85 kB
  Total+kin.   -29.213     -27.901     -26.449       1.720      -1.974      -0.872
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662         0.001666      0.000413      0.002794
      0.32492     -4.15455      4.77308        -0.003712     -0.004763      0.001389
      1.21645     -2.36188      4.80456        -0.000729     -0.001463     -0.000898
      0.25863     -1.98177      5.16329        -0.001143      0.000918     -0.003803
      1.42944     -2.43931      3.74009        -0.000287     -0.002287      0.007055
      1.95580     -2.67757      5.53679        -0.002199      0.000571      0.001394
     -5.02586     -1.76461      9.71724        -0.041385      0.002619     -0.052745
     -4.20411     -3.37859      7.78882        -0.002179      0.003211      0.004303
     -3.33760     -0.86525      7.87201        -0.007300     -0.004631      0.001567
     -1.75644      0.13194      9.79171         0.009763      0.009183     -0.016845
     -1.74383      1.34494      2.42577         0.001794     -0.000233      0.001605
     -1.71738      1.12234      7.34569         0.000161      0.000678     -0.001810
     -1.04263      1.89666      4.89506         0.000713      0.000766     -0.000758
     -0.78715      3.52100      6.96736        -0.031121     -0.013063      0.007371
     -0.73928     -1.33841      7.78506         0.001618     -0.001172     -0.002869
     -0.52657     -1.04451     11.90052         0.019626     -0.002332      0.001044
     -4.46651      1.93464      9.65242         0.000915      0.004230      0.002839
      0.72540     -3.49356      7.69117        -0.000378      0.000609      0.000024
      0.84578      5.57066      6.65886        -0.205822     -0.061131     -0.033511
      0.77324      1.10142      3.07490         0.009345     -0.010533     -0.003571
      0.88040     -1.86729      9.83241         0.001505     -0.001376     -0.000689
      0.87956      1.42671      6.69255        -0.002198      0.001314     -0.000259
      1.47805     -4.92019      9.80412         0.000709      0.000612      0.002599
      1.92772     -1.14818      7.53202        -0.000390     -0.000235     -0.002039
      1.94915     -0.51382      4.85102         0.001131     -0.000553     -0.014900
     -2.09022      1.05670     12.22517         0.003117      0.017618      0.007017
     -5.85307     -1.32821      7.24034         0.003588     -0.002150      0.003588
     -1.75005      5.95488      7.16894        -0.126091      0.084267      0.070805
      3.38497      1.20157      3.38140        -0.013460     -0.012320     -0.003056
      3.69554      0.89682      6.61212        -0.001110     -0.000685     -0.001362
      4.54288      3.39131      6.99062         0.001737     -0.000031     -0.000253
     -4.60341     -1.84005      8.14809         0.004251      0.001415     -0.010165
     -1.87268     -0.24974      8.20129        -0.000368     -0.002612      0.011945
     -1.86761     -0.30549     11.36276        -0.055147     -0.042712      0.004314
     -0.67374      5.03098      6.38562         0.442356     -0.001848     -0.007388
     -0.60652      1.96169      6.47255         0.003403     -0.001729      0.000522
     -0.56727      1.96822      3.34194        -0.004540      0.004629     -0.000982
      0.73085     -1.93574      8.22386        -0.000824      0.000628      0.001249
      0.75634     -1.94234     11.43889        -0.009993      0.007484      0.001502
      0.88212     -4.99706      8.30368         0.008402     -0.005025     -0.006482
      2.09081      0.23429      3.39605        -0.003721      0.031293      0.029544
      4.92836      1.87816      6.46508        -0.001702      0.000425     -0.000088
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26317089 eV

  ML energy  without entropy=     -319.26317089  ML energy(sigma->0) =     -319.26317089

      MLFF:  cpu time      0.0212: real time      0.0216
     LOOP+:  cpu time      0.0212: real time      0.0216
 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:    -14.17212   -14.32943   -13.37235     1.04460    -0.82301    -0.36505
  in kB     -28.22134   -28.53460   -26.62875     2.08014    -1.63889    -0.72694
  external pressure =      -27.79 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.79 kB
  Total+kin.   -28.221     -28.535     -26.629       2.080      -1.639      -0.727
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662        -0.005278      0.005242      0.004422
      0.32492     -4.15455      4.77308        -0.002103     -0.001748     -0.000532
      1.21645     -2.36188      4.80456        -0.001415     -0.001864      0.000179
      0.25863     -1.98177      5.16329        -0.000773      0.001088     -0.003655
      1.42944     -2.43931      3.74009         0.003125     -0.004031     -0.000353
      1.95580     -2.67757      5.53679        -0.002795      0.000847      0.001536
     -5.02586     -1.76461      9.71724        -0.002339      0.032825     -0.014323
     -4.20411     -3.37859      7.78882        -0.000460      0.003309     -0.000011
     -3.33760     -0.86525      7.87201        -0.002117     -0.002791      0.002185
     -1.75644      0.13194      9.79171        -0.002144     -0.003772      0.007689
     -1.74383      1.34494      2.42577         0.000570     -0.001074     -0.001654
     -1.71738      1.12234      7.34569        -0.007472     -0.020517      0.008640
     -1.04263      1.89666      4.89506         0.000641     -0.013041     -0.022985
     -0.78715      3.52100      6.96736         0.014046      0.218932     -0.070867
     -0.73928     -1.33841      7.78506        -0.000183     -0.002858      0.001604
     -0.52657     -1.04451     11.90052        -0.006152      0.000411     -0.001976
     -4.46651      1.93464      9.65242        -0.000007      0.001734      0.003343
      0.72540     -3.49356      7.69117         0.000072     -0.004038      0.000312
      0.84578      5.57066      6.65886         0.064648      0.052960      0.012637
      0.77324      1.10142      3.07490         0.011820     -0.010254     -0.005986
      0.88040     -1.86729      9.83241        -0.001754      0.000011      0.001053
      0.87956      1.42671      6.69255         0.016826     -0.018194     -0.001251
      1.47805     -4.92019      9.80412         0.000091     -0.001637     -0.001841
      1.92772     -1.14818      7.53202         0.000387     -0.001593     -0.000976
      1.94915     -0.51382      4.85102         0.003851      0.000728     -0.014849
     -2.09022      1.05670     12.22517        -0.001843     -0.004313     -0.002053
     -5.85307     -1.32821      7.24034        -0.000131     -0.001323      0.000191
     -1.75005      5.95488      7.16894        -0.079724      0.101811      0.058531
      3.38497      1.20157      3.38140        -0.007460     -0.012516     -0.005425
      3.69554      0.89682      6.61212         0.000349     -0.001187     -0.002325
      4.54288      3.39131      6.99062        -0.000501      0.002469     -0.001976
     -4.60341     -1.84005      8.14809        -0.001005     -0.002404     -0.003079
     -1.87268     -0.24974      8.20129         0.004724      0.009168     -0.014146
     -1.86761     -0.30549     11.36276         0.026882      0.013621     -0.001083
     -0.66374      5.04098      6.38562        -0.002995     -0.466065     -0.000994
     -0.60652      1.96169      6.47255        -0.005238      0.078388      0.010103
     -0.56727      1.96822      3.34194        -0.009160      0.007693      0.015667
      0.73085     -1.93574      8.22386         0.000427      0.002152     -0.000299
      0.75634     -1.94234     11.43889         0.005875     -0.001462      0.001291
      0.88212     -4.99706      8.30368         0.004848      0.010326      0.004888
      2.09081      0.23429      3.39605        -0.015643      0.032266      0.035192
      4.92836      1.87816      6.46508        -0.000490      0.000701      0.003176
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26304695 eV

  ML energy  without entropy=     -319.26304695  ML energy(sigma->0) =     -319.26304695

      MLFF:  cpu time      0.0197: real time      0.0295
     LOOP+:  cpu time      0.0197: real time      0.0295
 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:    -14.67616   -13.79893   -13.47223     1.13751    -1.24118    -0.28307
  in kB     -29.22506   -27.47821   -26.82765     2.26517    -2.47159    -0.56368
  external pressure =      -27.84 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.84 kB
  Total+kin.   -29.225     -27.478     -26.828       2.265      -2.472      -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)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662         0.009024     -0.007828     -0.006810
      0.32492     -4.15455      4.77308        -0.004541     -0.002860      0.001920
      1.21645     -2.36188      4.80456         0.000670      0.003953     -0.001322
      0.25863     -1.98177      5.16329        -0.001010     -0.000459     -0.003960
      1.42944     -2.43931      3.74009         0.000179      0.002947      0.001358
      1.95580     -2.67757      5.53679        -0.002967     -0.000350      0.001224
     -5.02586     -1.76461      9.71724         0.003152     -0.032901      0.013804
     -4.20411     -3.37859      7.78882        -0.000470     -0.001079      0.002131
     -3.33760     -0.86525      7.87201        -0.000438     -0.001199     -0.001225
     -1.75644      0.13194      9.79171         0.005573      0.004295     -0.009494
     -1.74383      1.34494      2.42577        -0.000576      0.001435      0.003383
     -1.71738      1.12234      7.34569         0.008849      0.019226     -0.007771
     -1.04263      1.89666      4.89506         0.001129      0.012602      0.021842
     -0.78715      3.52100      6.96736        -0.014484     -0.232128      0.078906
     -0.73928     -1.33841      7.78506         0.000597      0.002235     -0.002046
     -0.52657     -1.04451     11.90052         0.010134     -0.001786     -0.000208
     -4.46651      1.93464      9.65242         0.002704      0.004454      0.002859
      0.72540     -3.49356      7.69117         0.001313      0.002829     -0.000075
      0.84578      5.57066      6.65886        -0.065233     -0.054867     -0.014298
      0.77324      1.10142      3.07490        -0.010533      0.009286      0.006503
      0.88040     -1.86729      9.83241         0.000006     -0.000802     -0.000145
      0.87956      1.42671      6.69255        -0.016238      0.019462      0.002766
      1.47805     -4.92019      9.80412         0.002688      0.001500      0.003936
      1.92772     -1.14818      7.53202        -0.001680      0.001841     -0.000717
      1.94915     -0.51382      4.85102        -0.004553      0.001011      0.017275
     -2.09022      1.05670     12.22517         0.002194      0.003970      0.000943
     -5.85307     -1.32821      7.24034         0.000989     -0.002417      0.000493
     -1.75005      5.95488      7.16894         0.079256     -0.097835     -0.054501
      3.38497      1.20157      3.38140         0.005616      0.009298      0.006769
      3.69554      0.89682      6.61212        -0.002187      0.001013      0.001373
      4.54288      3.39131      6.99062        -0.000333      0.000929     -0.000500
     -4.60341     -1.84005      8.14809        -0.001670      0.003913     -0.000567
     -1.87268     -0.24974      8.20129        -0.005394     -0.012812      0.012501
     -1.86761     -0.30549     11.36276        -0.025101     -0.017995      0.001811
     -0.66374      5.02098      6.38562         0.002437      0.482970     -0.010693
     -0.60652      1.96169      6.47255         0.005296     -0.078123     -0.011094
     -0.56727      1.96822      3.34194         0.009644     -0.004177     -0.018005
      0.73085     -1.93574      8.22386         0.000480     -0.001094      0.000585
      0.75634     -1.94234     11.43889        -0.001257      0.005522      0.002809
      0.88212     -4.99706      8.30368        -0.006582     -0.007920     -0.004124
      2.09081      0.23429      3.39605         0.013661     -0.035356     -0.036198
      4.92836      1.87816      6.46508        -0.000347     -0.000703     -0.001436
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26297022 eV

  ML energy  without entropy=     -319.26297022  ML energy(sigma->0) =     -319.26297022

      MLFF:  cpu time      0.0201: real time      0.0231
     LOOP+:  cpu time      0.0201: real time      0.0231
 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:    -14.31945   -13.86792   -13.78851     1.04049    -0.97944    -0.48094
  in kB     -28.51472   -27.61559   -27.45746     2.07195    -1.95040    -0.95772
  external pressure =      -27.86 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.86 kB
  Total+kin.   -28.515     -27.616     -27.457       2.072      -1.950      -0.958
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662         0.002354     -0.000728      0.003754
      0.32492     -4.15455      4.77308        -0.004891     -0.004707      0.000909
      1.21645     -2.36188      4.80456        -0.000489     -0.002165     -0.001901
      0.25863     -1.98177      5.16329        -0.001521      0.000998     -0.003826
      1.42944     -2.43931      3.74009        -0.001932     -0.002157      0.005570
      1.95580     -2.67757      5.53679        -0.002528      0.000381      0.002318
     -5.02586     -1.76461      9.71724         0.051970     -0.012149      0.229203
     -4.20411     -3.37859      7.78882         0.004026     -0.016604     -0.011181
     -3.33760     -0.86525      7.87201         0.014168      0.007629     -0.010883
     -1.75644      0.13194      9.79171         0.002078     -0.000639      0.004605
     -1.74383      1.34494      2.42577        -0.000355     -0.002942     -0.000093
     -1.71738      1.12234      7.34569         0.005031      0.007708     -0.001811
     -1.04263      1.89666      4.89506         0.003106     -0.001682      0.008159
     -0.78715      3.52100      6.96736        -0.006310     -0.073271      0.061379
     -0.73928     -1.33841      7.78506         0.003707     -0.000110     -0.000943
     -0.52657     -1.04451     11.90052        -0.003551     -0.000275     -0.002043
     -4.46651      1.93464      9.65242         0.002767      0.005111      0.003341
      0.72540     -3.49356      7.69117         0.000235     -0.002412     -0.000215
      0.84578      5.57066      6.65886         0.029898      0.011100      0.036410
      0.77324      1.10142      3.07490         0.010881     -0.011805     -0.002505
      0.88040     -1.86729      9.83241        -0.001932     -0.000482     -0.001470
      0.87956      1.42671      6.69255        -0.003795      0.005633      0.001005
      1.47805     -4.92019      9.80412         0.000031     -0.001218     -0.000466
      1.92772     -1.14818      7.53202        -0.000313      0.000452     -0.002752
      1.94915     -0.51382      4.85102         0.002204      0.000298     -0.009597
     -2.09022      1.05670     12.22517        -0.001849     -0.001915     -0.000541
     -5.85307     -1.32821      7.24034        -0.009622     -0.000359     -0.015689
     -1.75005      5.95488      7.16894        -0.068723      0.059687      0.077449
      3.38497      1.20157      3.38140        -0.007988     -0.012256     -0.003279
      3.69554      0.89682      6.61212        -0.002156     -0.000885     -0.002119
      4.54288      3.39131      6.99062        -0.003065     -0.000229     -0.002675
     -4.60341     -1.84005      8.14809        -0.011720      0.001209      0.073694
     -1.87268     -0.24974      8.20129        -0.013720     -0.010571     -0.000212
     -1.86761     -0.30549     11.36276         0.006841      0.002524     -0.003102
     -0.66374      5.03098      6.39562         0.005502      0.005438     -0.461835
     -0.60652      1.96169      6.47255         0.000069     -0.014694     -0.009970
     -0.56727      1.96822      3.34194        -0.005324      0.020970     -0.000712
      0.73085     -1.93574      8.22386        -0.000518      0.000973      0.000892
      0.75634     -1.94234     11.43889         0.014734      0.003706      0.009326
      0.88212     -4.99706      8.30368         0.005111      0.006781      0.001149
      2.09081      0.23429      3.39605        -0.013718      0.031761      0.027661
      4.92836      1.87816      6.46508         0.001309      0.001896      0.002998
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26305553 eV

  ML energy  without entropy=     -319.26305553  ML energy(sigma->0) =     -319.26305553

      MLFF:  cpu time      0.0200: real time      0.0275
     LOOP+:  cpu time      0.0200: real time      0.0275
 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:    -14.53116   -14.27049   -13.04179     1.13933    -1.07876    -0.15790
  in kB     -28.93631   -28.41724   -25.97048     2.26879    -2.14816    -0.31442
  external pressure =      -27.77 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.77 kB
  Total+kin.   -28.936     -28.417     -25.970       2.269      -2.148      -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)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662         0.001304     -0.001777     -0.006126
      0.32492     -4.15455      4.77308        -0.001750      0.000089      0.000473
      1.21645     -2.36188      4.80456        -0.000241      0.004251      0.000796
      0.25863     -1.98177      5.16329        -0.000259     -0.000368     -0.003797
      1.42944     -2.43931      3.74009         0.005160      0.001029     -0.004517
      1.95580     -2.67757      5.53679        -0.003253      0.000122      0.000456
     -5.02586     -1.76461      9.71724        -0.055874      0.013468     -0.247441
     -4.20411     -3.37859      7.78882        -0.005012      0.019139      0.013464
     -3.33760     -0.86525      7.87201        -0.017015     -0.011813      0.012015
     -1.75644      0.13194      9.79171         0.001304      0.001111     -0.006427
     -1.74383      1.34494      2.42577         0.000352      0.003341      0.001804
     -1.71738      1.12234      7.34569        -0.003788     -0.009256      0.002783
     -1.04263      1.89666      4.89506        -0.001392      0.001175     -0.009680
     -0.78715      3.52100      6.96736         0.006999      0.073080     -0.060154
     -0.73928     -1.33841      7.78506        -0.003329     -0.000550      0.000500
     -0.52657     -1.04451     11.90052         0.007605     -0.001114     -0.000124
     -4.46651      1.93464      9.65242        -0.000052      0.001080      0.002858
      0.72540     -3.49356      7.69117         0.001150      0.001236      0.000453
      0.84578      5.57066      6.65886        -0.032161     -0.012686     -0.039007
      0.77324      1.10142      3.07490        -0.009627      0.010879      0.003010
      0.88040     -1.86729      9.83241         0.000211     -0.000312      0.002411
      0.87956      1.42671      6.69255         0.004633     -0.004659      0.000510
      1.47805     -4.92019      9.80412         0.002758      0.001088      0.002585
      1.92772     -1.14818      7.53202        -0.000967     -0.000231      0.001057
      1.94915     -0.51382      4.85102        -0.002890      0.001366      0.012004
     -2.09022      1.05670     12.22517         0.002220      0.001615     -0.000548
     -5.85307     -1.32821      7.24034         0.010606     -0.003392      0.016539
     -1.75005      5.95488      7.16894         0.069499     -0.055274     -0.075880
      3.38497      1.20157      3.38140         0.006175      0.009049      0.004643
      3.69554      0.89682      6.61212         0.000342      0.000703      0.001168
      4.54288      3.39131      6.99062         0.002288      0.003659      0.000228
     -4.60341     -1.84005      8.14809         0.009037      0.000314     -0.078436
     -1.87268     -0.24974      8.20129         0.013252      0.007147     -0.001461
     -1.86761     -0.30549     11.36276        -0.005258     -0.006850      0.003834
     -0.66374      5.03098      6.37562        -0.001703     -0.004194      0.478894
     -0.60652      1.96169      6.47255         0.000011      0.015801      0.009015
     -0.56727      1.96822      3.34194         0.005801     -0.017679     -0.001444
      0.73085     -1.93574      8.22386         0.001417      0.000082     -0.000599
      0.75634     -1.94234     11.43889        -0.010269      0.000331     -0.005317
      0.88212     -4.99706      8.30368        -0.006867     -0.004427     -0.000417
      2.09081      0.23429      3.39605         0.011740     -0.034658     -0.028853
      4.92836      1.87816      6.46508        -0.002156     -0.001913     -0.001272
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26300328 eV

  ML energy  without entropy=     -319.26300328  ML energy(sigma->0) =     -319.26300328

      MLFF:  cpu time      0.0234: real time      0.0315
     LOOP+:  cpu time      0.0234: real time      0.0315
 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:    -14.10442   -14.10301   -13.55615     0.85025    -0.99758    -0.20580
  in kB     -28.08653   -28.08372   -26.99476     1.69313    -1.98651    -0.40982
  external pressure =      -27.72 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.72 kB
  Total+kin.   -28.087     -28.084     -26.995       1.693      -1.987      -0.410
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662         0.040095     -0.032194     -0.004740
      0.32492     -4.15455      4.77308        -0.000813      0.000305     -0.000845
      1.21645     -2.36188      4.80456        -0.003050     -0.004962     -0.002334
      0.25863     -1.98177      5.16329        -0.000855     -0.000534     -0.003924
      1.42944     -2.43931      3.74009         0.001597     -0.001323      0.000220
      1.95580     -2.67757      5.53679        -0.003192     -0.000044      0.001018
     -5.02586     -1.76461      9.71724        -0.000178      0.001422     -0.001943
     -4.20411     -3.37859      7.78882         0.001242      0.003288     -0.002874
     -3.33760     -0.86525      7.87201        -0.010624     -0.011181      0.003167
     -1.75644      0.13194      9.79171         0.001560     -0.004576      0.015164
     -1.74383      1.34494      2.42577        -0.002715     -0.000404     -0.003185
     -1.71738      1.12234      7.34569         0.119977      0.060374     -0.064611
     -1.04263      1.89666      4.89506         0.047443      0.001110      0.050953
     -0.78715      3.52100      6.96736         0.034031     -0.021874     -0.005893
     -0.73928     -1.33841      7.78506         0.010983     -0.012454      0.000423
     -0.52657     -1.04451     11.90052         0.001886     -0.001744      0.000001
     -4.46651      1.93464      9.65242         0.000881      0.003050      0.003009
      0.72540     -3.49356      7.69117         0.001530     -0.000044      0.000113
      0.84578      5.57066      6.65886         0.002501      0.000939      0.000202
      0.77324      1.10142      3.07490         0.006773     -0.002706     -0.001657
      0.88040     -1.86729      9.83241         0.000173     -0.000287     -0.000115
      0.87956      1.42671      6.69255         0.280694     -0.088901      0.038240
      1.47805     -4.92019      9.80412        -0.000418     -0.000642      0.001576
      1.92772     -1.14818      7.53202        -0.002004      0.013640     -0.005950
      1.94915     -0.51382      4.85102        -0.003817      0.012369      0.013335
     -2.09022      1.05670     12.22517        -0.000071     -0.000188      0.000940
     -5.85307     -1.32821      7.24034        -0.001557     -0.002364     -0.000507
     -1.75005      5.95488      7.16894         0.001667      0.003143      0.002488
      3.38497      1.20157      3.38140        -0.001636     -0.001587      0.001892
      3.69554      0.89682      6.61212        -0.013384     -0.000158      0.000025
      4.54288      3.39131      6.99062        -0.002578      0.000334     -0.002086
     -4.60341     -1.84005      8.14809         0.003866      0.004043     -0.001535
     -1.87268     -0.24974      8.20129         0.004097      0.033888     -0.024729
     -1.86761     -0.30549     11.36276         0.000555     -0.000031     -0.006315
     -0.66374      5.03098      6.38562        -0.005598     -0.003756     -0.000298
     -0.59652      1.96169      6.47255        -0.507007      0.051251     -0.006178
     -0.56727      1.96822      3.34194        -0.007121      0.002927      0.008245
      0.73085     -1.93574      8.22386        -0.007774     -0.003076      0.003478
      0.75634     -1.94234     11.43889         0.003461      0.002459      0.002815
      0.88212     -4.99706      8.30368         0.000238      0.001037     -0.000350
      2.09081      0.23429      3.39605         0.000224     -0.003539     -0.009464
      4.92836      1.87816      6.46508         0.008917      0.002990      0.002227
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26285931 eV

  ML energy  without entropy=     -319.26285931  ML energy(sigma->0) =     -319.26285931

      MLFF:  cpu time      0.0292: real time      0.0380
     LOOP+:  cpu time      0.0292: real time      0.0380
 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:    -14.73156   -14.03284   -13.28842     1.32680    -1.06570    -0.43812
  in kB     -29.33538   -27.94400   -26.46161     2.64210    -2.12217    -0.87245
  external pressure =      -27.91 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.91 kB
  Total+kin.   -29.335     -27.944     -26.462       2.642      -2.122      -0.872
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662        -0.035738      0.029092      0.002325
      0.32492     -4.15455      4.77308        -0.005850     -0.004957      0.002226
      1.21645     -2.36188      4.80456         0.002300      0.007022      0.001157
      0.25863     -1.98177      5.16329        -0.000930      0.001192     -0.003663
      1.42944     -2.43931      3.74009         0.001765      0.000270      0.000744
      1.95580     -2.67757      5.53679        -0.002576      0.000559      0.001764
     -5.02586     -1.76461      9.71724         0.000669     -0.001098     -0.000267
     -4.20411     -3.37859      7.78882        -0.002158     -0.000911      0.004946
     -3.33760     -0.86525      7.87201         0.008028      0.007149     -0.002191
     -1.75644      0.13194      9.79171         0.001879      0.005070     -0.016974
     -1.74383      1.34494      2.42577         0.002614      0.000743      0.004804
     -1.71738      1.12234      7.34569        -0.121628     -0.065607      0.069327
     -1.04263      1.89666      4.89506        -0.044712     -0.001828     -0.051856
     -0.78715      3.52100      6.96736        -0.032579      0.021131      0.007526
     -0.73928     -1.33841      7.78506        -0.010553      0.011877     -0.000867
     -0.52657     -1.04451     11.90052         0.002059      0.000356     -0.002195
     -4.46651      1.93464      9.65242         0.002017      0.003181      0.003055
      0.72540     -3.49356      7.69117        -0.000138     -0.001107      0.000121
      0.84578      5.57066      6.65886        -0.003672     -0.002132     -0.002090
      0.77324      1.10142      3.07490        -0.005415      0.001694      0.002174
      0.88040     -1.86729      9.83241        -0.001912     -0.000479      0.001003
      0.87956      1.42671      6.69255        -0.263511      0.082782     -0.033996
      1.47805     -4.92019      9.80412         0.003170      0.000503      0.000556
      1.92772     -1.14818      7.53202         0.000689     -0.013233      0.004193
      1.94915     -0.51382      4.85102         0.003070     -0.010548     -0.010693
     -2.09022      1.05670     12.22517         0.000455     -0.000156     -0.002057
     -5.85307     -1.32821      7.24034         0.002455     -0.001373      0.001240
     -1.75005      5.95488      7.16894         0.001353     -0.000575     -0.001139
      3.38497      1.20157      3.38140        -0.000179     -0.001569     -0.000475
      3.69554      0.89682      6.61212         0.011390     -0.000036     -0.000972
      4.54288      3.39131      6.99062         0.001701      0.003027     -0.000389
     -4.60341     -1.84005      8.14809        -0.006529     -0.002568     -0.002196
     -1.87268     -0.24974      8.20129        -0.004886     -0.037708      0.023309
     -1.86761     -0.30549     11.36276         0.001042     -0.004249      0.007043
     -0.66374      5.03098      6.38562         0.001165      0.006780     -0.000356
     -0.61652      1.96169      6.47255         0.491467     -0.037190     -0.001477
     -0.56727      1.96822      3.34194         0.007527      0.000557     -0.010501
      0.73085     -1.93574      8.22386         0.008654      0.004041     -0.003154
      0.75634     -1.94234     11.43889         0.001148      0.001584      0.001269
      0.88212     -4.99706      8.30368        -0.002012      0.001316      0.001084
      2.09081      0.23429      3.39605        -0.002027      0.000359      0.008116
      4.92836      1.87816      6.46508        -0.009614     -0.002964     -0.000475
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26291069 eV

  ML energy  without entropy=     -319.26291069  ML energy(sigma->0) =     -319.26291069

      MLFF:  cpu time      0.0304: real time      0.0307
     LOOP+:  cpu time      0.0304: real time      0.0307
 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:    -14.68143   -13.80932   -13.48274     1.04687    -0.86086    -0.29467
  in kB     -29.23555   -27.49890   -26.84856     2.08465    -1.71425    -0.58678
  external pressure =      -27.86 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.86 kB
  Total+kin.   -29.236     -27.499     -26.849       2.085      -1.714      -0.587
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662        -0.018044      0.011835      0.001086
      0.32492     -4.15455      4.77308        -0.003588     -0.003719      0.000680
      1.21645     -2.36188      4.80456         0.000186      0.003000      0.000708
      0.25863     -1.98177      5.16329        -0.001057      0.000186     -0.003894
      1.42944     -2.43931      3.74009        -0.000372      0.000765      0.002609
      1.95580     -2.67757      5.53679        -0.002917      0.000162      0.001760
     -5.02586     -1.76461      9.71724         0.000544     -0.011792      0.021221
     -4.20411     -3.37859      7.78882        -0.000626      0.003363      0.001358
     -3.33760     -0.86525      7.87201        -0.011756     -0.010623      0.005653
     -1.75644      0.13194      9.79171        -0.001592     -0.004709      0.014547
     -1.74383      1.34494      2.42577         0.000373      0.000623      0.001232
     -1.71738      1.12234      7.34569         0.062380      0.077334     -0.047522
     -1.04263      1.89666      4.89506         0.002526      0.032247      0.008734
     -0.78715      3.52100      6.96736        -0.018936      0.200433      0.057166
     -0.73928     -1.33841      7.78506         0.004842     -0.011453      0.003653
     -0.52657     -1.04451     11.90052        -0.000105     -0.001705      0.000352
     -4.46651      1.93464      9.65242         0.001102      0.003759      0.003156
      0.72540     -3.49356      7.69117         0.001413     -0.003673      0.000135
      0.84578      5.57066      6.65886        -0.018018     -0.019619      0.001424
      0.77324      1.10142      3.07490         0.001403     -0.001640     -0.001223
      0.88040     -1.86729      9.83241         0.000377     -0.002036      0.003517
      0.87956      1.42671      6.69255        -0.085440      0.067160     -0.013338
      1.47805     -4.92019      9.80412         0.001876      0.000035      0.000731
      1.92772     -1.14818      7.53202         0.001582     -0.003755     -0.000014
      1.94915     -0.51382      4.85102         0.002584     -0.004176     -0.006729
     -2.09022      1.05670     12.22517        -0.001388     -0.002377     -0.000043
     -5.85307     -1.32821      7.24034        -0.000148     -0.002955      0.002567
     -1.75005      5.95488      7.16894         0.009332     -0.017397     -0.006603
      3.38497      1.20157      3.38140        -0.000783     -0.004207     -0.001050
      3.69554      0.89682      6.61212         0.004598     -0.000019     -0.001057
      4.54288      3.39131      6.99062        -0.000404      0.002372     -0.000522
     -4.60341     -1.84005      8.14809         0.007446      0.006100     -0.017227
     -1.87268     -0.24974      8.20129         0.017828      0.032978     -0.029993
     -1.86761     -0.30549     11.36276         0.011901      0.006964     -0.008596
     -0.66374      5.03098      6.38562         0.000131      0.080256     -0.015608
     -0.60652      1.97169      6.47255         0.045614     -0.443960      0.010973
     -0.56727      1.96822      3.34194         0.000577     -0.000449      0.000939
      0.73085     -1.93574      8.22386        -0.006061      0.008920     -0.004320
      0.75634     -1.94234     11.43889         0.002386      0.002598     -0.000246
      0.88212     -4.99706      8.30368        -0.000836      0.002835      0.000566
      2.09081      0.23429      3.39605        -0.006166      0.008574      0.011821
      4.92836      1.87816      6.46508        -0.002765     -0.002235      0.001397
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26317569 eV

  ML energy  without entropy=     -319.26317569  ML energy(sigma->0) =     -319.26317569

      MLFF:  cpu time      0.0232: real time      0.0286
     LOOP+:  cpu time      0.0232: real time      0.0286
 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:    -14.16680   -14.31787   -13.36263     1.13531    -1.19092    -0.35312
  in kB     -28.21076   -28.51159   -26.60938     2.26077    -2.37151    -0.70318
  external pressure =      -27.78 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.78 kB
  Total+kin.   -28.211     -28.512     -26.609       2.261      -2.372      -0.703
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662         0.021920     -0.014400     -0.003477
      0.32492     -4.15455      4.77308        -0.003075     -0.000915      0.000713
      1.21645     -2.36188      4.80456        -0.000934     -0.000888     -0.001851
      0.25863     -1.98177      5.16329        -0.000725      0.000443     -0.003706
      1.42944     -2.43931      3.74009         0.003715     -0.001817     -0.001623
      1.95580     -2.67757      5.53679        -0.002844      0.000338      0.001008
     -5.02586     -1.76461      9.71724        -0.000028      0.011967     -0.023046
     -4.20411     -3.37859      7.78882        -0.000302     -0.000947      0.000718
     -3.33760     -0.86525      7.87201         0.009102      0.006537     -0.004626
     -1.75644      0.13194      9.79171         0.004997      0.005152     -0.016291
     -1.74383      1.34494      2.42577        -0.000449     -0.000278      0.000387
     -1.71738      1.12234      7.34569        -0.063676     -0.079663      0.050657
     -1.04263      1.89666      4.89506        -0.000420     -0.032623     -0.008644
     -0.78715      3.52100      6.96736         0.017984     -0.186144     -0.050515
     -0.73928     -1.33841      7.78506        -0.004443      0.010800     -0.004101
     -0.52657     -1.04451     11.90052         0.004015      0.000326     -0.002553
     -4.46651      1.93464      9.65242         0.001646      0.002464      0.003021
      0.72540     -3.49356      7.69117        -0.000029      0.002526      0.000103
      0.84578      5.57066      6.65886         0.016564      0.018205     -0.003295
      0.77324      1.10142      3.07490        -0.000024      0.000591      0.001659
      0.88040     -1.86729      9.83241        -0.002124      0.001247     -0.002624
      0.87956      1.42671      6.69255         0.087409     -0.065414      0.015125
      1.47805     -4.92019      9.80412         0.000907     -0.000165      0.001374
      1.92772     -1.14818      7.53202        -0.002874      0.003963     -0.001658
      1.94915     -0.51382      4.85102        -0.003274      0.005817      0.009139
     -2.09022      1.05670     12.22517         0.001755      0.001988     -0.001089
     -5.85307     -1.32821      7.24034         0.001066     -0.000790     -0.001795
     -1.75005      5.95488      7.16894        -0.006200      0.019721      0.007834
      3.38497      1.20157      3.38140        -0.001026      0.001018      0.002419
      3.69554      0.89682      6.61212        -0.006382     -0.000167      0.000100
      4.54288      3.39131      6.99062        -0.000434      0.001034     -0.001955
     -4.60341     -1.84005      8.14809        -0.010073     -0.004634      0.013332
     -1.87268     -0.24974      8.20129        -0.018653     -0.036590      0.028547
     -1.86761     -0.30549     11.36276        -0.010179     -0.011179      0.009305
     -0.66374      5.03098      6.38562        -0.004543     -0.076257      0.014886
     -0.60652      1.95169      6.47255        -0.042772      0.431152     -0.020904
     -0.56727      1.96822      3.34194        -0.000140      0.003918     -0.003111
      0.73085     -1.93574      8.22386         0.007012     -0.007914      0.004627
      0.75634     -1.94234     11.43889         0.002214      0.001428      0.004325
      0.88212     -4.99706      8.30368        -0.000946     -0.000473      0.000194
      2.09081      0.23429      3.39605         0.004298     -0.011594     -0.012980
      4.92836      1.87816      6.46508         0.001964      0.002217      0.000370
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26321116 eV

  ML energy  without entropy=     -319.26321116  ML energy(sigma->0) =     -319.26321116

      MLFF:  cpu time      0.0197: real time      0.0309
     LOOP+:  cpu time      0.0197: real time      0.0309
 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:    -14.31365   -13.91574   -13.72767     1.13798    -1.08483    -0.48188
  in kB     -28.50317   -27.71081   -27.33630     2.26610    -2.16026    -0.95959
  external pressure =      -27.85 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.85 kB
  Total+kin.   -28.503     -27.711     -27.336       2.266      -2.160      -0.960
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662         0.005275     -0.003448     -0.003890
      0.32492     -4.15455      4.77308        -0.006196     -0.005210      0.001856
      1.21645     -2.36188      4.80456         0.000511      0.003633     -0.001230
      0.25863     -1.98177      5.16329        -0.000966      0.000744     -0.003938
      1.42944     -2.43931      3.74009         0.001256      0.000649      0.000473
      1.95580     -2.67757      5.53679        -0.002645      0.000668      0.002100
     -5.02586     -1.76461      9.71724         0.002454      0.001901      0.006303
     -4.20411     -3.37859      7.78882         0.003621      0.018228     -0.011731
     -3.33760     -0.86525      7.87201         0.009396      0.009069     -0.001718
     -1.75644      0.13194      9.79171         0.002845      0.003616     -0.011280
     -1.74383      1.34494      2.42577        -0.009523     -0.002159     -0.016715
     -1.71738      1.12234      7.34569        -0.068757     -0.051034      0.082138
     -1.04263      1.89666      4.89506         0.051446      0.008270      0.199789
     -0.78715      3.52100      6.96736        -0.004924      0.053760      0.049152
     -0.73928     -1.33841      7.78506        -0.005839      0.011710     -0.001409
     -0.52657     -1.04451     11.90052         0.000479      0.000063     -0.002794
     -4.46651      1.93464      9.65242         0.002244      0.003202      0.002944
      0.72540     -3.49356      7.69117         0.000298      0.000992     -0.000016
      0.84578      5.57066      6.65886        -0.003712     -0.004503     -0.001422
      0.77324      1.10142      3.07490         0.016725     -0.009658     -0.011331
      0.88040     -1.86729      9.83241        -0.002099      0.000956     -0.001249
      0.87956      1.42671      6.69255         0.033440     -0.012471      0.041308
      1.47805     -4.92019      9.80412         0.000605      0.000116     -0.001425
      1.92772     -1.14818      7.53202        -0.002258      0.000976     -0.000584
      1.94915     -0.51382      4.85102         0.001225     -0.000761      0.004193
     -2.09022      1.05670     12.22517         0.000647     -0.000994     -0.002753
     -5.85307     -1.32821      7.24034        -0.000036      0.001131     -0.000638
     -1.75005      5.95488      7.16894         0.005506     -0.006131     -0.001210
      3.38497      1.20157      3.38140         0.002165     -0.001937      0.000437
      3.69554      0.89682      6.61212        -0.004830     -0.000595     -0.001280
      4.54288      3.39131      6.99062        -0.002940      0.003464     -0.002605
     -4.60341     -1.84005      8.14809        -0.006194     -0.017936     -0.000612
     -1.87268     -0.24974      8.20129        -0.013884     -0.035901      0.021132
     -1.86761     -0.30549     11.36276         0.001297     -0.003129      0.008020
     -0.66374      5.03098      6.38562        -0.003234      0.012117     -0.009791
     -0.60652      1.96169      6.48255         0.002006      0.017758     -0.419678
     -0.56727      1.96822      3.34194        -0.011218      0.000357      0.073428
      0.73085     -1.93574      8.22386         0.006246     -0.004618      0.001518
      0.75634     -1.94234     11.43889         0.004104      0.000175      0.004075
      0.88212     -4.99706      8.30368        -0.001931      0.000840      0.001211
      2.09081      0.23429      3.39605        -0.013544      0.007462     -0.000410
      4.92836      1.87816      6.46508         0.010939     -0.001371      0.009628
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26326677 eV

  ML energy  without entropy=     -319.26326677  ML energy(sigma->0) =     -319.26326677

      MLFF:  cpu time      0.0196: real time      0.0333
     LOOP+:  cpu time      0.0195: real time      0.0333
 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:    -14.53705   -14.22308   -13.10289     1.04845    -0.97303    -0.15725
  in kB     -28.94805   -28.32282   -26.09215     2.08782    -1.93761    -0.31313
  external pressure =      -27.79 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.79 kB
  Total+kin.   -28.948     -28.323     -26.092       2.088      -1.938      -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)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662        -0.001633      0.000955      0.001509
      0.32492     -4.15455      4.77308        -0.000460      0.000554     -0.000483
      1.21645     -2.36188      4.80456        -0.001235     -0.001529      0.000083
      0.25863     -1.98177      5.16329        -0.000833     -0.000107     -0.003662
      1.42944     -2.43931      3.74009         0.002099     -0.001708      0.000476
      1.95580     -2.67757      5.53679        -0.003124     -0.000165      0.000694
     -5.02586     -1.76461      9.71724        -0.001972     -0.001665     -0.008507
     -4.20411     -3.37859      7.78882        -0.004601     -0.016101      0.013977
     -3.33760     -0.86525      7.87201        -0.012070     -0.013191      0.002729
     -1.75644      0.13194      9.79171         0.000578     -0.003134      0.009519
     -1.74383      1.34494      2.42577         0.009582      0.002527      0.018547
     -1.71738      1.12234      7.34569         0.067254      0.047351     -0.080201
     -1.04263      1.89666      4.89506        -0.054155     -0.009504     -0.216169
     -0.78715      3.52100      6.96736         0.005654     -0.052808     -0.047957
     -0.73928     -1.33841      7.78506         0.006238     -0.012369      0.000989
     -0.52657     -1.04451     11.90052         0.003470     -0.001430      0.000598
     -4.46651      1.93464      9.65242         0.000609      0.003034      0.003154
      0.72540     -3.49356      7.69117         0.001090     -0.002174      0.000251
      0.84578      5.57066      6.65886         0.002527      0.003346     -0.000472
      0.77324      1.10142      3.07490        -0.015649      0.008787      0.011910
      0.88040     -1.86729      9.83241         0.000357     -0.001749      0.002170
      0.87956      1.42671      6.69255        -0.033910      0.013945     -0.040547
      1.47805     -4.92019      9.80412         0.002199     -0.000245      0.003572
      1.92772     -1.14818      7.53202         0.000976     -0.000806     -0.001080
      1.94915     -0.51382      4.85102        -0.001947      0.002445     -0.001802
     -2.09022      1.05670     12.22517        -0.000257      0.000644      0.001631
     -5.85307     -1.32821      7.24034         0.000957     -0.004916      0.001397
     -1.75005      5.95488      7.16894        -0.002509      0.008721      0.002546
      3.38497      1.20157      3.38140        -0.004001     -0.001216      0.000931
      3.69554      0.89682      6.61212         0.003108      0.000421      0.000336
      4.54288      3.39131      6.99062         0.002164     -0.000086      0.000162
     -4.60341     -1.84005      8.14809         0.003554      0.019618     -0.003133
     -1.87268     -0.24974      8.20129         0.013113      0.032184     -0.022794
     -1.86761     -0.30549     11.36276         0.000313     -0.001162     -0.007305
     -0.66374      5.03098      6.38562        -0.001184     -0.009082      0.009194
     -0.60652      1.96169      6.46255         0.006746     -0.014190      0.434877
     -0.56727      1.96822      3.34194         0.011665      0.003103     -0.076670
      0.73085     -1.93574      8.22386        -0.005319      0.005664     -0.001236
      0.75634     -1.94234     11.43889         0.000479      0.003867     -0.000011
      0.88212     -4.99706      8.30368         0.000140      0.001520     -0.000454
      2.09081      0.23429      3.39605         0.011877     -0.010711     -0.000795
      4.92836      1.87816      6.46508        -0.011890      0.001365     -0.007973
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26322291 eV

  ML energy  without entropy=     -319.26322291  ML energy(sigma->0) =     -319.26322291

      MLFF:  cpu time      0.0211: real time      0.0218
     LOOP+:  cpu time      0.0211: real time      0.0218
 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:    -14.34986   -13.92935   -13.62724     0.84796    -1.06849    -0.50414
  in kB     -28.57530   -27.73791   -27.13632     1.68857    -2.12771    -1.00391
  external pressure =      -27.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.82 kB
  Total+kin.   -28.575     -27.738     -27.136       1.689      -2.128      -1.004
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662         0.009574      0.001473      0.007435
      0.32492     -4.15455      4.77308        -0.003041     -0.002621     -0.000060
      1.21645     -2.36188      4.80456        -0.002789     -0.004644      0.001085
      0.25863     -1.98177      5.16329        -0.000849      0.000302     -0.003890
      1.42944     -2.43931      3.74009         0.001791     -0.000975      0.000607
      1.95580     -2.67757      5.53679        -0.002829      0.000607      0.001391
     -5.02586     -1.76461      9.71724         0.002092      0.000309     -0.002245
     -4.20411     -3.37859      7.78882         0.039003      0.039641     -0.009640
     -3.33760     -0.86525      7.87201        -0.002470     -0.004129      0.000750
     -1.75644      0.13194      9.79171         0.001315     -0.000181     -0.000777
     -1.74383      1.34494      2.42577         0.150095      0.066396      0.095278
     -1.71738      1.12234      7.34569        -0.000421     -0.002870      0.004716
     -1.04263      1.89666      4.89506         0.051440      0.002184     -0.059266
     -0.78715      3.52100      6.96736         0.000613      0.006399      0.005494
     -0.73928     -1.33841      7.78506        -0.000455     -0.001574     -0.000365
     -0.52657     -1.04451     11.90052         0.000547      0.001409     -0.001190
     -4.46651      1.93464      9.65242         0.001103      0.002871      0.003690
      0.72540     -3.49356      7.69117        -0.001775     -0.001444     -0.001488
      0.84578      5.57066      6.65886        -0.002548      0.000522     -0.000386
      0.77324      1.10142      3.07490         0.183600     -0.101368     -0.034537
      0.88040     -1.86729      9.83241        -0.001145      0.001573     -0.001980
      0.87956      1.42671      6.69255         0.006089     -0.001323      0.001462
      1.47805     -4.92019      9.80412        -0.004334      0.002064     -0.018652
      1.92772     -1.14818      7.53202        -0.002211     -0.000512     -0.001995
      1.94915     -0.51382      4.85102        -0.006772      0.013940     -0.014342
     -2.09022      1.05670     12.22517        -0.001963     -0.000665     -0.001718
     -5.85307     -1.32821      7.24034         0.005733     -0.004137      0.002389
     -1.75005      5.95488      7.16894        -0.008176      0.016067      0.007664
      3.38497      1.20157      3.38140        -0.020886     -0.004525     -0.002815
      3.69554      0.89682      6.61212        -0.016241     -0.005363     -0.006156
      4.54288      3.39131      6.99062        -0.008854      0.017419     -0.005315
     -4.60341     -1.84005      8.14809        -0.006465      0.007795      0.000275
     -1.87268     -0.24974      8.20129         0.001056      0.001560     -0.002310
     -1.86761     -0.30549     11.36276         0.002316     -0.002331      0.000632
     -0.66374      5.03098      6.38562         0.002578     -0.007909     -0.005938
     -0.60652      1.96169      6.47255        -0.007312      0.000904     -0.011999
     -0.55727      1.96822      3.34194        -0.477159      0.012260     -0.010960
      0.73085     -1.93574      8.22386         0.001542      0.000668      0.001796
      0.75634     -1.94234     11.43889         0.001538     -0.010871      0.004368
      0.88212     -4.99706      8.30368         0.011653      0.005564      0.011409
      2.09081      0.23429      3.39605         0.055707     -0.037380      0.008875
      4.92836      1.87816      6.46508         0.049311     -0.007104      0.038705
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26299977 eV

  ML energy  without entropy=     -319.26299977  ML energy(sigma->0) =     -319.26299977

      MLFF:  cpu time      0.0195: real time      0.0329
     LOOP+:  cpu time      0.0195: real time      0.0329
 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:    -14.49414   -14.20419   -13.21395     1.32898    -0.98276    -0.13549
  in kB     -28.86261   -28.28520   -26.31331     2.64644    -1.95701    -0.26980
  external pressure =      -27.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.82 kB
  Total+kin.   -28.863     -28.285     -26.313       2.646      -1.957      -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)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662        -0.005954     -0.004003     -0.009745
      0.32492     -4.15455      4.77308        -0.003603     -0.002032      0.001439
      1.21645     -2.36188      4.80456         0.002041      0.006685     -0.002236
      0.25863     -1.98177      5.16329        -0.000941      0.000324     -0.003717
      1.42944     -2.43931      3.74009         0.001569     -0.000074      0.000340
      1.95580     -2.67757      5.53679        -0.002937     -0.000101      0.001385
     -5.02586     -1.76461      9.71724        -0.001629      0.000004      0.000222
     -4.20411     -3.37859      7.78882        -0.040476     -0.038161      0.011943
     -3.33760     -0.86525      7.87201        -0.000136      0.000141      0.000262
     -1.75644      0.13194      9.79171         0.002102      0.000657     -0.000959
     -1.74383      1.34494      2.42577        -0.155541     -0.070008     -0.099431
     -1.71738      1.12234      7.34569         0.001697      0.001356     -0.003698
     -1.04263      1.89666      4.89506        -0.048977     -0.002863      0.057853
     -0.78715      3.52100      6.96736         0.000158     -0.005516     -0.003475
     -0.73928     -1.33841      7.78506         0.000881      0.000903     -0.000077
     -0.52657     -1.04451     11.90052         0.003403     -0.002796     -0.001002
     -4.46651      1.93464      9.65242         0.001615      0.003362      0.002518
      0.72540     -3.49356      7.69117         0.003145      0.000239      0.001739
      0.84578      5.57066      6.65886         0.001283     -0.001739     -0.001480
      0.77324      1.10142      3.07490        -0.173389      0.093194      0.032899
      0.88040     -1.86729      9.83241        -0.000596     -0.002383      0.002906
      0.87956      1.42671      6.69255        -0.005212      0.002307      0.000064
      1.47805     -4.92019      9.80412         0.007096     -0.002212      0.020838
      1.92772     -1.14818      7.53202         0.000944      0.000748      0.000303
      1.94915     -0.51382      4.85102         0.006030     -0.012109      0.016708
     -2.09022      1.05670     12.22517         0.002315      0.000315      0.000630
     -5.85307     -1.32821      7.24034        -0.004895      0.000405     -0.001673
     -1.75005      5.95488      7.16894         0.011177     -0.013503     -0.006326
      3.38497      1.20157      3.38140         0.018919      0.001360      0.004196
      3.69554      0.89682      6.61212         0.014457      0.005208      0.005212
      4.54288      3.39131      6.99062         0.008054     -0.014150      0.002832
     -4.60341     -1.84005      8.14809         0.003855     -0.006423     -0.004059
     -1.87268     -0.24974      8.20129        -0.001708     -0.005057      0.000595
     -1.86761     -0.30549     11.36276        -0.000665     -0.001939      0.000063
     -0.66374      5.03098      6.38562        -0.006959      0.010895      0.005187
     -0.60652      1.96169      6.47255         0.007336      0.000187      0.010883
     -0.57727      1.96822      3.34194         0.473758      0.003806      0.016811
      0.73085     -1.93574      8.22386        -0.000643      0.000399     -0.001510
      0.75634     -1.94234     11.43889         0.003098      0.014983     -0.000280
      0.88212     -4.99706      8.30368        -0.013386     -0.003173     -0.010693
      2.09081      0.23429      3.39605        -0.056908      0.033664     -0.010107
      4.92836      1.87816      6.46508        -0.050377      0.007104     -0.037358
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26300792 eV

  ML energy  without entropy=     -319.26300792  ML energy(sigma->0) =     -319.26300792

      MLFF:  cpu time      0.0195: real time      0.0334
     LOOP+:  cpu time      0.0195: real time      0.0334
 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:    -14.66227   -13.78658   -13.46371     1.23193    -1.15578    -0.35893
  in kB     -29.19739   -27.45360   -26.81067     2.45318    -2.30153    -0.71474
  external pressure =      -27.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.82 kB
  Total+kin.   -29.197     -27.454     -26.811       2.453      -2.302      -0.715
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662         0.002108     -0.000956     -0.006275
      0.32492     -4.15455      4.77308        -0.003155     -0.001955      0.000831
      1.21645     -2.36188      4.80456         0.001348      0.005043     -0.001709
      0.25863     -1.98177      5.16329        -0.001014      0.000403     -0.004056
      1.42944     -2.43931      3.74009         0.001247     -0.000373      0.000485
      1.95580     -2.67757      5.53679        -0.002856     -0.000036      0.001415
     -5.02586     -1.76461      9.71724         0.004950     -0.011782     -0.021919
     -4.20411     -3.37859      7.78882         0.041847      0.207888     -0.054465
     -3.33760     -0.86525      7.87201        -0.011449     -0.018586      0.000512
     -1.75644      0.13194      9.79171        -0.000397     -0.001563     -0.002343
     -1.74383      1.34494      2.42577         0.065407      0.067010      0.052262
     -1.71738      1.12234      7.34569        -0.000479     -0.002320      0.000430
     -1.04263      1.89666      4.89506         0.003758      0.031538     -0.012584
     -0.78715      3.52100      6.96736         0.001307      0.002884      0.000630
     -0.73928     -1.33841      7.78506        -0.002923     -0.000940      0.000645
     -0.52657     -1.04451     11.90052         0.004688     -0.001654     -0.000790
     -4.46651      1.93464      9.65242         0.001302      0.002816      0.002750
      0.72540     -3.49356      7.69117         0.000684      0.000516     -0.000206
      0.84578      5.57066      6.65886        -0.001282     -0.002294     -0.004187
      0.77324      1.10142      3.07490        -0.095526      0.090213      0.022167
      0.88040     -1.86729      9.83241         0.000322     -0.000365      0.003294
      0.87956      1.42671      6.69255        -0.000634      0.001950      0.002634
      1.47805     -4.92019      9.80412         0.000750      0.002988     -0.006080
      1.92772     -1.14818      7.53202        -0.001349     -0.001071      0.000668
      1.94915     -0.51382      4.85102         0.003385     -0.007586      0.009346
     -2.09022      1.05670     12.22517         0.001275     -0.000318     -0.001652
     -5.85307     -1.32821      7.24034         0.015022     -0.013563      0.007338
     -1.75005      5.95488      7.16894         0.008786     -0.007409     -0.005702
      3.38497      1.20157      3.38140         0.012723      0.000820      0.001543
      3.69554      0.89682      6.61212        -0.006195     -0.000739     -0.000932
      4.54288      3.39131      6.99062        -0.000619      0.011234      0.000988
     -4.60341     -1.84005      8.14809        -0.011693      0.077957      0.005745
     -1.87268     -0.24974      8.20129         0.011139      0.005545     -0.000204
     -1.86761     -0.30549     11.36276         0.000598     -0.000700      0.001365
     -0.66374      5.03098      6.38562        -0.005068      0.007443      0.019050
     -0.60652      1.96169      6.47255         0.001209     -0.001649     -0.001943
     -0.56727      1.97822      3.34194         0.000907     -0.448226     -0.007852
      0.73085     -1.93574      8.22386         0.000891      0.000954     -0.001444
      0.75634     -1.94234     11.43889        -0.010311      0.000380     -0.005650
      0.88212     -4.99706      8.30368        -0.005909     -0.002520      0.002617
      2.09081      0.23429      3.39605        -0.037327      0.020057     -0.005518
      4.92836      1.87816      6.46508         0.012532     -0.011036      0.008798
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26315999 eV

  ML energy  without entropy=     -319.26315999  ML energy(sigma->0) =     -319.26315999

      MLFF:  cpu time      0.0212: real time      0.0216
     LOOP+:  cpu time      0.0212: real time      0.0216
 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:    -14.18294   -14.34156   -13.38310     0.95334    -0.90745    -0.28545
  in kB     -28.24290   -28.55875   -26.65015     1.89842    -1.80703    -0.56842
  external pressure =      -27.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.82 kB
  Total+kin.   -28.243     -28.559     -26.650       1.898      -1.807      -0.568
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662         0.001572     -0.001532      0.003904
      0.32492     -4.15455      4.77308        -0.003480     -0.002680      0.000546
      1.21645     -2.36188      4.80456        -0.002089     -0.002947      0.000531
      0.25863     -1.98177      5.16329        -0.000779      0.000212     -0.003536
      1.42944     -2.43931      3.74009         0.002116     -0.000694      0.000468
      1.95580     -2.67757      5.53679        -0.002905      0.000539      0.001369
     -5.02586     -1.76461      9.71724        -0.004403      0.011956      0.019567
     -4.20411     -3.37859      7.78882        -0.039490     -0.192198      0.052144
     -3.33760     -0.86525      7.87201         0.008718      0.014415      0.000510
     -1.75644      0.13194      9.79171         0.003785      0.002009      0.000581
     -1.74383      1.34494      2.42577        -0.066536     -0.066091     -0.051509
     -1.71738      1.12234      7.34569         0.001728      0.000777      0.000608
     -1.04263      1.89666      4.89506        -0.001532     -0.031837      0.009600
     -0.78715      3.52100      6.96736        -0.000537     -0.001977      0.001358
     -0.73928     -1.33841      7.78506         0.003294      0.000270     -0.001093
     -0.52657     -1.04451     11.90052        -0.000702      0.000270     -0.001395
     -4.46651      1.93464      9.65242         0.001408      0.003410      0.003461
      0.72540     -3.49356      7.69117         0.000692     -0.001692      0.000439
      0.84578      5.57066      6.65886        -0.000001      0.001066      0.002286
      0.77324      1.10142      3.07490         0.100769     -0.092192     -0.022461
      0.88040     -1.86729      9.83241        -0.002042     -0.000425     -0.002344
      0.87956      1.42671      6.69255         0.001505     -0.000970     -0.001064
      1.47805     -4.92019      9.80412         0.002033     -0.003088      0.008143
      1.92772     -1.14818      7.53202         0.000071      0.001285     -0.002345
      1.94915     -0.51382      4.85102        -0.004117      0.009291     -0.006883
     -2.09022      1.05670     12.22517        -0.000892     -0.000040      0.000532
     -5.85307     -1.32821      7.24034        -0.013968      0.009689     -0.006513
     -1.75005      5.95488      7.16894        -0.005717      0.009860      0.006953
      3.38497      1.20157      3.38140        -0.014524     -0.003969     -0.000171
      3.69554      0.89682      6.61212         0.004308      0.000548     -0.000027
      4.54288      3.39131      6.99062        -0.000174     -0.007758     -0.003469
     -4.60341     -1.84005      8.14809         0.009069     -0.075720     -0.009508
     -1.87268     -0.24974      8.20129        -0.011656     -0.008955     -0.001501
     -1.86761     -0.30549     11.36276         0.001046     -0.003556     -0.000653
     -0.66374      5.03098      6.38562         0.000674     -0.004426     -0.019600
     -0.60652      1.96169      6.47255        -0.001161      0.002717      0.000806
     -0.56727      1.95822      3.34194        -0.007462      0.438130      0.013474
      0.73085     -1.93574      8.22386         0.000018      0.000106      0.001716
      0.75634     -1.94234     11.43889         0.014770      0.003612      0.009659
      0.88212     -4.99706      8.30368         0.004134      0.004871     -0.001837
      2.09081      0.23429      3.39605         0.035799     -0.023254      0.004304
      4.92836      1.87816      6.46508        -0.013343      0.010967     -0.007048
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26317060 eV

  ML energy  without entropy=     -319.26317060  ML energy(sigma->0) =     -319.26317060

      MLFF:  cpu time      0.0213: real time      0.0217
     LOOP+:  cpu time      0.0213: real time      0.0217
 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:    -14.60308   -14.18785   -13.09559     1.04905    -1.07689    -0.53410
  in kB     -29.07953   -28.25267   -26.07762     2.08901    -2.14445    -1.06357
  external pressure =      -27.80 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.80 kB
  Total+kin.   -29.080     -28.253     -26.078       2.089      -2.144      -1.064
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662         0.014934     -0.005263     -0.001025
      0.32492     -4.15455      4.77308        -0.004087     -0.002112      0.001468
      1.21645     -2.36188      4.80456        -0.000944      0.000589     -0.000828
      0.25863     -1.98177      5.16329        -0.000847      0.000296     -0.003774
      1.42944     -2.43931      3.74009         0.002023     -0.000262      0.000429
      1.95580     -2.67757      5.53679        -0.002932      0.000541      0.001496
     -5.02586     -1.76461      9.71724        -0.001991     -0.001781      0.006343
     -4.20411     -3.37859      7.78882        -0.010648     -0.048520      0.049442
     -3.33760     -0.86525      7.87201         0.002763      0.004796     -0.000066
     -1.75644      0.13194      9.79171         0.002295      0.001240     -0.003095
     -1.74383      1.34494      2.42577         0.094417      0.051443      0.105381
     -1.71738      1.12234      7.34569         0.006887      0.007623     -0.016283
     -1.04263      1.89666      4.89506        -0.063511     -0.011551      0.229996
     -0.78715      3.52100      6.96736         0.000266     -0.015619     -0.011003
     -0.73928     -1.33841      7.78506         0.000056      0.003365     -0.001689
     -0.52657     -1.04451     11.90052         0.000589      0.000558     -0.001289
     -4.46651      1.93464      9.65242         0.001542      0.003151      0.002983
      0.72540     -3.49356      7.69117         0.000615      0.001048     -0.001931
      0.84578      5.57066      6.65886        -0.002362     -0.003555     -0.001035
      0.77324      1.10142      3.07490        -0.031949      0.020074      0.036676
      0.88040     -1.86729      9.83241        -0.001514      0.001432     -0.001407
      0.87956      1.42671      6.69255        -0.017482      0.007113     -0.012265
      1.47805     -4.92019      9.80412        -0.002650      0.001342     -0.010620
      1.92772     -1.14818      7.53202        -0.002602      0.001921     -0.001983
      1.94915     -0.51382      4.85102        -0.001295     -0.000159      0.006157
     -2.09022      1.05670     12.22517         0.000588     -0.001178     -0.002857
     -5.85307     -1.32821      7.24034        -0.001726      0.002177     -0.000064
     -1.75005      5.95488      7.16894         0.003843     -0.002814     -0.000671
      3.38497      1.20157      3.38140         0.000778     -0.002083     -0.000387
      3.69554      0.89682      6.61212        -0.015851     -0.004001     -0.003103
      4.54288      3.39131      6.99062        -0.008209      0.014013     -0.001493
     -4.60341     -1.84005      8.14809         0.001909     -0.010942     -0.010450
     -1.87268     -0.24974      8.20129        -0.005434     -0.013117      0.006982
     -1.86761     -0.30549     11.36276         0.001705     -0.001368      0.001168
     -0.66374      5.03098      6.38562        -0.002301      0.018481      0.000022
     -0.60652      1.96169      6.47255         0.009381      0.002555      0.074982
     -0.56727      1.96822      3.35194        -0.008334     -0.007739     -0.472497
      0.73085     -1.93574      8.22386         0.001337     -0.001767      0.002086
      0.75634     -1.94234     11.43889         0.005259     -0.007010      0.003935
      0.88212     -4.99706      8.30368         0.000951      0.000892      0.009541
      2.09081      0.23429      3.39605        -0.005133      0.001857     -0.002994
      4.92836      1.87816      6.46508         0.039664     -0.005665      0.023721
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26302640 eV

  ML energy  without entropy=     -319.26302640  ML energy(sigma->0) =     -319.26302640

      MLFF:  cpu time      0.0213: real time      0.0217
     LOOP+:  cpu time      0.0213: real time      0.0217
 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:    -14.24412   -13.95290   -13.73585     1.13753    -0.98018    -0.11415
  in kB     -28.36471   -27.78481   -27.35258     2.26520    -1.95185    -0.22731
  external pressure =      -27.83 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.83 kB
  Total+kin.   -28.365     -27.785     -27.353       2.265      -1.952      -0.227
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662        -0.011164      0.002674     -0.001384
      0.32492     -4.15455      4.77308        -0.002564     -0.002535     -0.000082
      1.21645     -2.36188      4.80456         0.000221      0.001520     -0.000342
      0.25863     -1.98177      5.16329        -0.000951      0.000325     -0.003823
      1.42944     -2.43931      3.74009         0.001341     -0.000804      0.000511
      1.95580     -2.67757      5.53679        -0.002832     -0.000048      0.001285
     -5.02586     -1.76461      9.71724         0.002467      0.002006     -0.008371
     -4.20411     -3.37859      7.78882         0.009603      0.050744     -0.046523
     -3.33760     -0.86525      7.87201        -0.005346     -0.008755      0.001072
     -1.75644      0.13194      9.79171         0.001129     -0.000754      0.001320
     -1.74383      1.34494      2.42577        -0.098515     -0.053128     -0.105059
     -1.71738      1.12234      7.34569        -0.005524     -0.009044      0.017119
     -1.04263      1.89666      4.89506         0.060162      0.010186     -0.216499
     -0.78715      3.52100      6.96736         0.000515      0.016235      0.012848
     -0.73928     -1.33841      7.78506         0.000362     -0.003982      0.001225
     -0.52657     -1.04451     11.90052         0.003350     -0.001931     -0.000899
     -4.46651      1.93464      9.65242         0.001180      0.003084      0.003218
      0.72540     -3.49356      7.69117         0.000783     -0.002226      0.002176
      0.84578      5.57066      6.65886         0.001089      0.002289     -0.000838
      0.77324      1.10142      3.07490         0.032270     -0.020511     -0.035395
      0.88040     -1.86729      9.83241        -0.000227     -0.002228      0.002315
      0.87956      1.42671      6.69255         0.018040     -0.006005      0.013650
      1.47805     -4.92019      9.80412         0.005451     -0.001463      0.012774
      1.92772     -1.14818      7.53202         0.001307     -0.001678      0.000297
      1.94915     -0.51382      4.85102         0.000572      0.001851     -0.003602
     -2.09022      1.05670     12.22517        -0.000197      0.000829      0.001752
     -5.85307     -1.32821      7.24034         0.002567     -0.005894      0.000786
     -1.75005      5.95488      7.16894        -0.000723      0.005176      0.001925
      3.38497      1.20157      3.38140        -0.002460     -0.001053      0.001779
      3.69554      0.89682      6.61212         0.013984      0.003831      0.002150
      4.54288      3.39131      6.99062         0.007407     -0.010648     -0.001009
     -4.60341     -1.84005      8.14809        -0.004514      0.012357      0.006628
     -1.87268     -0.24974      8.20129         0.004755      0.009496     -0.008595
     -1.86761     -0.30549     11.36276        -0.000059     -0.002898     -0.000470
     -0.66374      5.03098      6.38562        -0.002124     -0.015192     -0.000710
     -0.60652      1.96169      6.47255        -0.009363     -0.001495     -0.075114
     -0.56727      1.96822      3.33194         0.019348      0.013653      0.454543
      0.73085     -1.93574      8.22386        -0.000432      0.002815     -0.001798
      0.75634     -1.94234     11.43889        -0.000646      0.011067      0.000152
      0.88212     -4.99706      8.30368        -0.002782      0.001443     -0.008797
      2.09081      0.23429      3.39605         0.003220     -0.004941      0.001758
      4.92836      1.87816      6.46508        -0.040702      0.005631     -0.021971
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26310086 eV

  ML energy  without entropy=     -319.26310086  ML energy(sigma->0) =     -319.26310086

      MLFF:  cpu time      0.0212: real time      0.0218
     LOOP+:  cpu time      0.0212: real time      0.0218
 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:    -14.50776   -14.02291   -13.33350     1.35896    -1.08891    -0.49628
  in kB     -28.88972   -27.92422   -26.55138     2.70614    -2.16838    -0.98825
  external pressure =      -27.79 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.79 kB
  Total+kin.   -28.890     -27.924     -26.551       2.706      -2.168      -0.988
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662         0.005762      0.025457     -0.023509
      0.32492     -4.15455      4.77308        -0.002667     -0.001855      0.001150
      1.21645     -2.36188      4.80456        -0.002689     -0.001256     -0.002183
      0.25863     -1.98177      5.16329        -0.001146      0.000575     -0.003038
      1.42944     -2.43931      3.74009         0.001844     -0.000483      0.000313
      1.95580     -2.67757      5.53679        -0.002438     -0.000979     -0.000840
     -5.02586     -1.76461      9.71724        -0.002156     -0.000823      0.000143
     -4.20411     -3.37859      7.78882        -0.002731     -0.000798      0.000613
     -3.33760     -0.86525      7.87201        -0.019303     -0.002474      0.000488
     -1.75644      0.13194      9.79171        -0.004762      0.009147      0.016984
     -1.74383      1.34494      2.42577        -0.001701     -0.000398      0.000174
     -1.71738      1.12234      7.34569        -0.002831      0.017940     -0.005762
     -1.04263      1.89666      4.89506         0.001638      0.000441     -0.002328
     -0.78715      3.52100      6.96736         0.000923      0.002049      0.000722
     -0.73928     -1.33841      7.78506         0.173543     -0.053673      0.041821
     -0.52657     -1.04451     11.90052         0.005395     -0.002479     -0.001747
     -4.46651      1.93464      9.65242         0.000379      0.004142      0.003162
      0.72540     -3.49356      7.69117         0.032374      0.004022      0.000130
      0.84578      5.57066      6.65886        -0.002187     -0.001421      0.001528
      0.77324      1.10142      3.07490         0.000383     -0.001327      0.000820
      0.88040     -1.86729      9.83241         0.029128      0.000379      0.019997
      0.87956      1.42671      6.69255         0.009658     -0.008003      0.002379
      1.47805     -4.92019      9.80412         0.001995      0.000177      0.001926
      1.92772     -1.14818      7.53202         0.201682      0.110691     -0.099124
      1.94915     -0.51382      4.85102         0.000200     -0.001184      0.015680
     -2.09022      1.05670     12.22517         0.001433      0.000056      0.001546
     -5.85307     -1.32821      7.24034        -0.000961     -0.001388     -0.000198
     -1.75005      5.95488      7.16894         0.001208      0.001045      0.001510
      3.38497      1.20157      3.38140         0.000021     -0.001101      0.001476
      3.69554      0.89682      6.61212        -0.007384     -0.006581      0.002240
      4.54288      3.39131      6.99062        -0.000509      0.001764     -0.002610
     -4.60341     -1.84005      8.14809         0.010022      0.005924     -0.001618
     -1.87268     -0.24974      8.20129         0.053707     -0.046431     -0.010454
     -1.86761     -0.30549     11.36276         0.001538     -0.002591     -0.012358
     -0.66374      5.03098      6.38562        -0.000934      0.001504     -0.001314
     -0.60652      1.96169      6.47255        -0.008162     -0.005947      0.005237
     -0.56727      1.96822      3.34194         0.001327      0.002166     -0.000217
      0.74085     -1.93574      8.22386        -0.470731     -0.051843      0.049072
      0.75634     -1.94234     11.43889         0.001018      0.002487      0.003822
      0.88212     -4.99706      8.30368        -0.003637      0.000128     -0.001973
      2.09081      0.23429      3.39605        -0.001166      0.000198     -0.005090
      4.92836      1.87816      6.46508         0.002918      0.002741      0.001431
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26302651 eV

  ML energy  without entropy=     -319.26302651  ML energy(sigma->0) =     -319.26302651

      MLFF:  cpu time      0.0210: real time      0.0213
     LOOP+:  cpu time      0.0210: real time      0.0213
 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:    -14.33152   -14.11311   -13.51186     0.82306    -0.97627    -0.14864
  in kB     -28.53876   -28.10385   -26.90656     1.63899    -1.94407    -0.29600
  external pressure =      -27.85 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.85 kB
  Total+kin.   -28.539     -28.104     -26.907       1.639      -1.944      -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)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662        -0.001979     -0.027681      0.020843
      0.32492     -4.15455      4.77308        -0.003972     -0.002789      0.000243
      1.21645     -2.36188      4.80456         0.001942      0.003332      0.000965
      0.25863     -1.98177      5.16329        -0.000636      0.000055     -0.004547
      1.42944     -2.43931      3.74009         0.001515     -0.000590      0.000660
      1.95580     -2.67757      5.53679        -0.003315      0.001490      0.003584
     -5.02586     -1.76461      9.71724         0.002687      0.001102     -0.002265
     -4.20411     -3.37859      7.78882         0.001803      0.003140      0.001480
     -3.33760     -0.86525      7.87201         0.016828     -0.001595      0.000532
     -1.75644      0.13194      9.79171         0.008269     -0.008798     -0.018971
     -1.74383      1.34494      2.42577         0.001654      0.000741      0.001528
     -1.71738      1.12234      7.34569         0.004197     -0.019617      0.006774
     -1.04263      1.89666      4.89506         0.000093     -0.001049      0.000907
     -0.78715      3.52100      6.96736        -0.000146     -0.001273      0.001256
     -0.73928     -1.33841      7.78506        -0.183350      0.058143     -0.045722
     -0.52657     -1.04451     11.90052        -0.001511      0.001143     -0.000453
     -4.46651      1.93464      9.65242         0.002348      0.002106      0.003056
      0.72540     -3.49356      7.69117        -0.030996     -0.003421      0.000559
      0.84578      5.57066      6.65886         0.000933      0.000190     -0.003425
      0.77324      1.10142      3.07490         0.000895      0.000356     -0.000305
      0.88040     -1.86729      9.83241        -0.031221     -0.001112     -0.020753
      0.87956      1.42671      6.69255        -0.008829      0.008843     -0.000814
      1.47805     -4.92019      9.80412         0.000785     -0.000288      0.000248
      1.92772     -1.14818      7.53202        -0.196142     -0.103872      0.091677
      1.94915     -0.51382      4.85102        -0.000918      0.002874     -0.012986
     -2.09022      1.05670     12.22517        -0.001012     -0.000468     -0.002710
     -5.85307     -1.32821      7.24034         0.001944     -0.002341      0.000996
     -1.75005      5.95488      7.16894         0.001850      0.001430     -0.000201
      3.38497      1.20157      3.38140        -0.001876     -0.002093     -0.000081
      3.69554      0.89682      6.61212         0.005472      0.006308     -0.003152
      4.54288      3.39131      6.99062        -0.000325      0.001570      0.000146
     -4.60341     -1.84005      8.14809        -0.012774     -0.004447     -0.002146
     -1.87268     -0.24974      8.20129        -0.054883      0.043407      0.008746
     -1.86761     -0.30549     11.36276         0.000107     -0.001670      0.013210
     -0.66374      5.03098      6.38562        -0.003488      0.001557      0.000622
     -0.60652      1.96169      6.47255         0.008266      0.007126     -0.006328
     -0.56727      1.96822      3.34194        -0.000858      0.001293     -0.001986
      0.72085     -1.93574      8.22386         0.475549      0.039090     -0.038220
      0.75634     -1.94234     11.43889         0.003586      0.001537      0.000209
      0.88212     -4.99706      8.30368         0.001841      0.002267      0.002693
      2.09081      0.23429      3.39605        -0.000614     -0.003309      0.003854
      4.92836      1.87816      6.46508        -0.003721     -0.002688      0.000276
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26300446 eV

  ML energy  without entropy=     -319.26300446  ML energy(sigma->0) =     -319.26300446

      MLFF:  cpu time      0.0214: real time      0.0218
     LOOP+:  cpu time      0.0214: real time      0.0218
 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:    -14.14245   -14.30827   -13.37867     1.13756    -1.19784    -0.38615
  in kB     -28.16226   -28.49246   -26.64133     2.26525    -2.38528    -0.76894
  external pressure =      -27.77 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.77 kB
  Total+kin.   -28.162     -28.492     -26.641       2.265      -2.385      -0.769
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662         0.016217      0.020786     -0.024868
      0.32492     -4.15455      4.77308        -0.002019      0.001041      0.004516
      1.21645     -2.36188      4.80456        -0.001909     -0.003311     -0.000036
      0.25863     -1.98177      5.16329        -0.000817     -0.000392     -0.004910
      1.42944     -2.43931      3.74009         0.001535     -0.000577      0.000720
      1.95580     -2.67757      5.53679        -0.003302     -0.000568      0.000977
     -5.02586     -1.76461      9.71724         0.001266      0.000519     -0.001814
     -4.20411     -3.37859      7.78882        -0.000505      0.002357      0.001644
     -3.33760     -0.86525      7.87201         0.007929     -0.001793      0.000448
     -1.75644      0.13194      9.79171         0.006133     -0.003988     -0.011214
     -1.74383      1.34494      2.42577         0.000075     -0.000895      0.003421
     -1.71738      1.12234      7.34569         0.002999     -0.006096      0.002239
     -1.04263      1.89666      4.89506         0.001738     -0.001685      0.002457
     -0.78715      3.52100      6.96736         0.001066     -0.002581      0.001151
     -0.73928     -1.33841      7.78506        -0.054988      0.051389     -0.018771
     -0.52657     -1.04451     11.90052         0.002240     -0.001696     -0.002021
     -4.46651      1.93464      9.65242         0.001255      0.002905      0.003116
      0.72540     -3.49356      7.69117         0.002300      0.187359      0.050235
      0.84578      5.57066      6.65886        -0.000107     -0.002690     -0.003179
      0.77324      1.10142      3.07490        -0.001716     -0.001238      0.001140
      0.88040     -1.86729      9.83241        -0.000358      0.027895      0.007757
      0.87956      1.42671      6.69255         0.003749     -0.009072      0.005368
      1.47805     -4.92019      9.80412         0.004975     -0.009841      0.021200
      1.92772     -1.14818      7.53202         0.108235      0.106751     -0.064097
      1.94915     -0.51382      4.85102        -0.001971      0.000226      0.012974
     -2.09022      1.05670     12.22517         0.007679     -0.017873     -0.008656
     -5.85307     -1.32821      7.24034         0.001543     -0.001266      0.000635
     -1.75005      5.95488      7.16894         0.000147     -0.000885      0.000260
      3.38497      1.20157      3.38140        -0.014716     -0.018497      0.003492
      3.69554      0.89682      6.61212        -0.008505     -0.005680      0.004572
      4.54288      3.39131      6.99062        -0.000657      0.004542     -0.001425
     -4.60341     -1.84005      8.14809        -0.005585     -0.003099     -0.001082
     -1.87268     -0.24974      8.20129        -0.030425      0.018845      0.002738
     -1.86761     -0.30549     11.36276        -0.004249      0.007398      0.014629
     -0.66374      5.03098      6.38562        -0.002312      0.003148      0.000094
     -0.60652      1.96169      6.47255        -0.003545      0.008973     -0.005671
     -0.56727      1.96822      3.34194         0.000369      0.002155     -0.003391
      0.73085     -1.92574      8.22386        -0.046243     -0.433551      0.033861
      0.75634     -1.94234     11.43889         0.002258      0.000866      0.002848
      0.88212     -4.99706      8.30368        -0.005172      0.069443     -0.011089
      2.09081      0.23429      3.39605         0.009583      0.006369     -0.005782
      4.92836      1.87816      6.46508         0.005807      0.004305     -0.014486
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26320462 eV

  ML energy  without entropy=     -319.26320462  ML energy(sigma->0) =     -319.26320462

      MLFF:  cpu time      0.0203: real time      0.0226
     LOOP+:  cpu time      0.0203: real time      0.0226
 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:    -14.70523   -13.82089   -13.46797     1.04646    -0.85297    -0.26027
  in kB     -29.28294   -27.52194   -26.81915     2.08385    -1.69854    -0.51828
  external pressure =      -27.87 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.87 kB
  Total+kin.   -29.283     -27.522     -26.819       2.084      -1.699      -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)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662        -0.012376     -0.023243      0.022284
      0.32492     -4.15455      4.77308        -0.004631     -0.005655     -0.003093
      1.21645     -2.36188      4.80456         0.001165      0.005397     -0.001185
      0.25863     -1.98177      5.16329        -0.000965      0.001001     -0.002629
      1.42944     -2.43931      3.74009         0.001821     -0.000503      0.000259
      1.95580     -2.67757      5.53679        -0.002463      0.001077      0.001806
     -5.02586     -1.76461      9.71724        -0.000765     -0.000245     -0.000284
     -4.20411     -3.37859      7.78882        -0.000416     -0.000042      0.000458
     -3.33760     -0.86525      7.87201        -0.010605     -0.002262      0.000565
     -1.75644      0.13194      9.79171        -0.002713      0.004484      0.009506
     -1.74383      1.34494      2.42577        -0.000135      0.001253     -0.001760
     -1.71738      1.12234      7.34569        -0.001662      0.004617     -0.001295
     -1.04263      1.89666      4.89506        -0.000001      0.001099     -0.003883
     -0.78715      3.52100      6.96736        -0.000279      0.003359      0.000824
     -0.73928     -1.33841      7.78506         0.054504     -0.052460      0.017950
     -0.52657     -1.04451     11.90052         0.001632      0.000387     -0.000147
     -4.46651      1.93464      9.65242         0.001479      0.003350      0.003125
      0.72540     -3.49356      7.69117        -0.000985     -0.201783     -0.054998
      0.84578      5.57066      6.65886        -0.001141      0.001487      0.001303
      0.77324      1.10142      3.07490         0.003035      0.000270     -0.000625
      0.88040     -1.86729      9.83241        -0.001469     -0.028926     -0.008509
      0.87956      1.42671      6.69255        -0.002938      0.009996     -0.003818
      1.47805     -4.92019      9.80412        -0.002292      0.009874     -0.019402
      1.92772     -1.14818      7.53202        -0.105966     -0.105997      0.060248
      1.94915     -0.51382      4.85102         0.001262      0.001523     -0.010441
     -2.09022      1.05670     12.22517        -0.007381      0.017753      0.007620
     -5.85307     -1.32821      7.24034        -0.000597     -0.002471      0.000155
     -1.75005      5.95488      7.16894         0.002932      0.003400      0.001059
      3.38497      1.20157      3.38140         0.013093      0.015600     -0.002132
      3.69554      0.89682      6.61212         0.006671      0.005495     -0.005536
      4.54288      3.39131      6.99062        -0.000168     -0.001225     -0.001071
     -4.60341     -1.84005      8.14809         0.002917      0.004629     -0.002700
     -1.87268     -0.24974      8.20129         0.029581     -0.022396     -0.004468
     -1.86761     -0.30549     11.36276         0.005947     -0.011791     -0.013959
     -0.66374      5.03098      6.38562        -0.002115     -0.000098     -0.000798
     -0.60652      1.96169      6.47255         0.003574     -0.007861      0.004611
     -0.56727      1.96822      3.34194         0.000100      0.001307      0.001191
      0.73085     -1.94574      8.22386         0.044710      0.448324     -0.024285
      0.75634     -1.94234     11.43889         0.002345      0.003172      0.001227
      0.88212     -4.99706      8.30368         0.003435     -0.068047      0.011883
      2.09081      0.23429      3.39605        -0.011490     -0.009569      0.004577
      4.92836      1.87816      6.46508        -0.006648     -0.004281      0.016366
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26314834 eV

  ML energy  without entropy=     -319.26314834  ML energy(sigma->0) =     -319.26314834

      MLFF:  cpu time      0.0201: real time      0.0222
     LOOP+:  cpu time      0.0201: real time      0.0222
 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:    -14.59433   -14.22887   -13.03281     1.02778    -0.97846    -0.21549
  in kB     -29.06211   -28.33436   -25.95262     2.04665    -1.94844    -0.42911
  external pressure =      -27.78 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.78 kB
  Total+kin.   -29.062     -28.334     -25.953       2.047      -1.948      -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)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662        -0.008610     -0.023980      0.013360
      0.32492     -4.15455      4.77308        -0.001553     -0.000665      0.000418
      1.21645     -2.36188      4.80456        -0.001577      0.001314      0.001459
      0.25863     -1.98177      5.16329         0.000703     -0.000546     -0.001286
      1.42944     -2.43931      3.74009         0.000653     -0.001625      0.002245
      1.95580     -2.67757      5.53679        -0.004527      0.002016      0.003932
     -5.02586     -1.76461      9.71724        -0.000865      0.000042     -0.003199
     -4.20411     -3.37859      7.78882        -0.003279      0.002835     -0.000238
     -3.33760     -0.86525      7.87201        -0.009237     -0.002017     -0.000056
     -1.75644      0.13194      9.79171         0.004160      0.000429      0.005975
     -1.74383      1.34494      2.42577        -0.001077      0.002900     -0.000226
     -1.71738      1.12234      7.34569        -0.001634      0.002927     -0.000383
     -1.04263      1.89666      4.89506         0.000075      0.000592     -0.002137
     -0.78715      3.52100      6.96736         0.000489      0.001581      0.000452
     -0.73928     -1.33841      7.78506         0.041125     -0.017790      0.044186
     -0.52657     -1.04451     11.90052         0.015771     -0.009600     -0.013986
     -4.46651      1.93464      9.65242         0.000042      0.002769      0.004052
      0.72540     -3.49356      7.69117         0.000393      0.052981      0.050606
      0.84578      5.57066      6.65886         0.002479     -0.000824     -0.001046
      0.77324      1.10142      3.07490        -0.000416      0.000175     -0.000671
      0.88040     -1.86729      9.83241         0.022020      0.009166      0.259246
      0.87956      1.42671      6.69255        -0.003463      0.008611     -0.000876
      1.47805     -4.92019      9.80412         0.003475      0.003372      0.008628
      1.92772     -1.14818      7.53202        -0.094877     -0.061731      0.087639
      1.94915     -0.51382      4.85102         0.001348      0.005288     -0.006552
     -2.09022      1.05670     12.22517         0.004097     -0.006989     -0.002347
     -5.85307     -1.32821      7.24034        -0.011819     -0.004609     -0.016205
     -1.75005      5.95488      7.16894         0.002131      0.001039     -0.000968
      3.38497      1.20157      3.38140        -0.003695     -0.006309      0.001550
      3.69554      0.89682      6.61212         0.005850      0.006859     -0.002014
      4.54288      3.39131      6.99062         0.000514      0.018375     -0.014311
     -4.60341     -1.84005      8.14809         0.011088      0.000053      0.005708
     -1.87268     -0.24974      8.20129         0.006898     -0.009233     -0.008571
     -1.86761     -0.30549     11.36276        -0.012834      0.007083      0.000915
     -0.66374      5.03098      6.38562        -0.003322      0.001086      0.000394
     -0.60652      1.96169      6.47255         0.003337     -0.003932      0.000862
     -0.56727      1.96822      3.34194         0.001896      0.000144      0.000848
      0.73085     -1.93574      8.23386         0.041758      0.028557     -0.490224
      0.75634     -1.94234     11.43889        -0.000738      0.000894      0.077285
      0.88212     -4.99706      8.30368        -0.003753      0.008665     -0.010282
      2.09081      0.23429      3.39605        -0.000781     -0.002798      0.004121
      4.92836      1.87816      6.46508        -0.002244     -0.017105      0.001696
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26294799 eV

  ML energy  without entropy=     -319.26294799  ML energy(sigma->0) =     -319.26294799

      MLFF:  cpu time      0.0192: real time      0.0263
     LOOP+:  cpu time      0.0192: real time      0.0263
 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:    -14.25684   -13.91117   -13.79470     1.15726    -1.07791    -0.42614
  in kB     -28.39005   -27.70170   -27.46979     2.30448    -2.14647    -0.84858
  external pressure =      -27.85 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.85 kB
  Total+kin.   -28.390     -27.702     -27.470       2.304      -2.146      -0.849
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662         0.012388      0.021680     -0.015814
      0.32492     -4.15455      4.77308        -0.005090     -0.003890      0.001047
      1.21645     -2.36188      4.80456         0.000852      0.000747     -0.002793
      0.25863     -1.98177      5.16329        -0.002551      0.001211     -0.006282
      1.42944     -2.43931      3.74009         0.002708      0.000559     -0.001279
      1.95580     -2.67757      5.53679        -0.001191     -0.001549     -0.001174
     -5.02586     -1.76461      9.71724         0.001345      0.000226      0.001062
     -4.20411     -3.37859      7.78882         0.002299     -0.000491      0.002311
     -3.33760     -0.86525      7.87201         0.006514     -0.002062      0.001061
     -1.75644      0.13194      9.79171        -0.000649     -0.000012     -0.007662
     -1.74383      1.34494      2.42577         0.001013     -0.002500      0.001905
     -1.71738      1.12234      7.34569         0.002961     -0.004379      0.001324
     -1.04263      1.89666      4.89506         0.001655     -0.001175      0.000684
     -0.78715      3.52100      6.96736         0.000290     -0.000773      0.001525
     -0.73928     -1.33841      7.78506        -0.040298      0.017022     -0.043820
     -0.52657     -1.04451     11.90052        -0.011636      0.008102      0.011549
     -4.46651      1.93464      9.65242         0.002685      0.003460      0.002132
      0.72540     -3.49356      7.69117         0.001015     -0.054517     -0.049563
      0.84578      5.57066      6.65886        -0.003692     -0.000414     -0.000828
      0.77324      1.10142      3.07490         0.001697     -0.001151      0.001181
      0.88040     -1.86729      9.83241        -0.021903     -0.009098     -0.240694
      0.87956      1.42671      6.69255         0.004259     -0.007652      0.002410
      1.47805     -4.92019      9.80412        -0.000704     -0.003366     -0.006454
      1.92772     -1.14818      7.53202         0.095822      0.063448     -0.088690
      1.94915     -0.51382      4.85102        -0.002085     -0.003637      0.009062
     -2.09022      1.05670     12.22517        -0.003669      0.006595      0.001212
     -5.85307     -1.32821      7.24034         0.012585      0.000831      0.016712
     -1.75005      5.95488      7.16894         0.000923      0.001439      0.002275
      3.38497      1.20157      3.38140         0.001874      0.003152     -0.000167
      3.69554      0.89682      6.61212        -0.007667     -0.007012      0.001069
      4.54288      3.39131      6.99062        -0.001332     -0.014739      0.011554
     -4.60341     -1.84005      8.14809        -0.013598      0.001466     -0.009387
     -1.87268     -0.24974      8.20129        -0.007553      0.005744      0.006811
     -1.86761     -0.30549     11.36276         0.014293     -0.011230     -0.000203
     -0.66374      5.03098      6.38562        -0.001099      0.001969     -0.001097
     -0.60652      1.96169      6.47255        -0.003296      0.005015     -0.001893
     -0.56727      1.96822      3.34194        -0.001410      0.003304     -0.003035
      0.73085     -1.93574      8.21386        -0.045499     -0.029651      0.469926
      0.75634     -1.94234     11.43889         0.005366      0.003127     -0.071635
      0.88212     -4.99706      8.30368         0.001953     -0.006396      0.010967
      2.09081      0.23429      3.39605        -0.001003     -0.000302     -0.005338
      4.92836      1.87816      6.46508         0.001426      0.016901      0.000026
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26301379 eV

  ML energy  without entropy=     -319.26301379  ML energy(sigma->0) =     -319.26301379

      MLFF:  cpu time      0.0211: real time      0.0215
     LOOP+:  cpu time      0.0211: real time      0.0215
 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:    -14.39962   -14.16480   -13.34335     1.33537    -1.01848    -0.12191
  in kB     -28.67437   -28.20676   -26.57100     2.65916    -2.02814    -0.24277
  external pressure =      -27.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.82 kB
  Total+kin.   -28.674     -28.207     -26.571       2.659      -2.028      -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)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662         0.001844      0.000243     -0.001634
      0.32492     -4.15455      4.77308        -0.002682     -0.002521      0.001320
      1.21645     -2.36188      4.80456        -0.000163      0.000899     -0.000552
      0.25863     -1.98177      5.16329        -0.000776      0.000370     -0.003850
      1.42944     -2.43931      3.74009         0.001797     -0.000503      0.000428
      1.95580     -2.67757      5.53679        -0.002870      0.000248      0.001415
     -5.02586     -1.76461      9.71724        -0.006941      0.001210     -0.024015
     -4.20411     -3.37859      7.78882        -0.009905      0.018050     -0.003649
     -3.33760     -0.86525      7.87201        -0.019306     -0.008198     -0.005917
     -1.75644      0.13194      9.79171        -0.006638      0.006540     -0.019381
     -1.74383      1.34494      2.42577         0.004309     -0.001151      0.002161
     -1.71738      1.12234      7.34569        -0.001377     -0.001462     -0.001038
     -1.04263      1.89666      4.89506         0.000927      0.002032     -0.003530
     -0.78715      3.52100      6.96736        -0.001765     -0.000274     -0.001022
     -0.73928     -1.33841      7.78506         0.001483     -0.001755      0.000187
     -0.52657     -1.04451     11.90052         0.152894     -0.084376     -0.047512
     -4.46651      1.93464      9.65242         0.000345      0.002922      0.002375
      0.72540     -3.49356      7.69117         0.000383      0.002100      0.001457
      0.84578      5.57066      6.65886        -0.020934     -0.004099     -0.004382
      0.77324      1.10142      3.07490        -0.001046      0.001898      0.000008
      0.88040     -1.86729      9.83241         0.029305     -0.000663     -0.017961
      0.87956      1.42671      6.69255        -0.000260     -0.000614      0.000452
      1.47805     -4.92019      9.80412         0.003279      0.001130      0.001593
      1.92772     -1.14818      7.53202         0.000184     -0.000350     -0.000694
      1.94915     -0.51382      4.85102        -0.000695      0.000568      0.001236
     -2.09022      1.05670     12.22517        -0.010118      0.014414      0.004880
     -5.85307     -1.32821      7.24034         0.171971      0.067249      0.075307
     -1.75005      5.95488      7.16894        -0.000645      0.000824     -0.000996
      3.38497      1.20157      3.38140        -0.003089     -0.000620      0.001679
      3.69554      0.89682      6.61212        -0.001045     -0.000376     -0.000166
      4.54288      3.39131      6.99062         0.035542      0.026943     -0.007963
     -4.60341     -1.84005      8.14809         0.053982     -0.007582      0.038896
     -1.87268     -0.24974      8.20129         0.010773      0.003427      0.012234
     -1.86761     -0.30549     11.36276         0.058488     -0.037483      0.013773
     -0.66374      5.03098      6.38562         0.010124      0.005082      0.012180
     -0.60652      1.96169      6.47255         0.001198      0.000620      0.001294
     -0.56727      1.96822      3.34194        -0.000570     -0.010863      0.001847
      0.73085     -1.93574      8.22386        -0.000833      0.000478     -0.002864
      0.76634     -1.94234     11.43889        -0.447585      0.012411     -0.023405
      0.88212     -4.99706      8.30368         0.003917     -0.006476     -0.006230
      2.09081      0.23429      3.39605         0.000657     -0.001739     -0.000420
      4.92836      1.87816      6.46508        -0.004157      0.001445      0.002461
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26315589 eV

  ML energy  without entropy=     -319.26315589  ML energy(sigma->0) =     -319.26315589

      MLFF:  cpu time      0.0237: real time      0.0248
     LOOP+:  cpu time      0.0237: real time      0.0248
 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:    -14.44142   -13.96981   -13.50115     0.84518    -1.03176    -0.51824
  in kB     -28.75762   -27.81849   -26.88523     1.68304    -2.05458    -1.03199
  external pressure =      -27.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.82 kB
  Total+kin.   -28.758     -27.818     -26.885       1.683      -2.055      -1.032
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662         0.001855     -0.002782     -0.000733
      0.32492     -4.15455      4.77308        -0.003970     -0.002100      0.000065
      1.21645     -2.36188      4.80456        -0.000572      0.001194     -0.000604
      0.25863     -1.98177      5.16329        -0.001021      0.000254     -0.003753
      1.42944     -2.43931      3.74009         0.001562     -0.000575      0.000524
      1.95580     -2.67757      5.53679        -0.002895      0.000243      0.001371
     -5.02586     -1.76461      9.71724         0.007460     -0.000922      0.021794
     -4.20411     -3.37859      7.78882         0.008929     -0.015565      0.005738
     -3.33760     -0.86525      7.87201         0.016608      0.004099      0.006917
     -1.75644      0.13194      9.79171         0.010056     -0.006110      0.017747
     -1.74383      1.34494      2.42577        -0.004269      0.001482     -0.000436
     -1.71738      1.12234      7.34569         0.002651     -0.000039      0.002005
     -1.04263      1.89666      4.89506         0.000803     -0.002583      0.002062
     -0.78715      3.52100      6.96736         0.002560      0.001102      0.002977
     -0.73928     -1.33841      7.78506        -0.001165      0.001138     -0.000658
     -0.52657     -1.04451     11.90052        -0.156148      0.089346      0.048460
     -4.46651      1.93464      9.65242         0.002374      0.003293      0.003814
      0.72540     -3.49356      7.69117         0.001014     -0.003357     -0.001282
      0.84578      5.57066      6.65886         0.019823      0.002887      0.002491
      0.77324      1.10142      3.07490         0.002317     -0.002848      0.000496
      0.88040     -1.86729      9.83241        -0.031342     -0.000077      0.020428
      0.87956      1.42671      6.69255         0.001048      0.001641      0.001070
      1.47805     -4.92019      9.80412        -0.000458     -0.001313      0.000426
      1.92772     -1.14818      7.53202        -0.001421      0.000610     -0.001056
      1.94915     -0.51382      4.85102        -0.000016      0.001160      0.001224
     -2.09022      1.05670     12.22517         0.010539     -0.014825     -0.006034
     -5.85307     -1.32821      7.24034        -0.162638     -0.066289     -0.068995
     -1.75005      5.95488      7.16894         0.003737      0.001653      0.002272
      3.38497      1.20157      3.38140         0.001297     -0.002548     -0.000317
      3.69554      0.89682      6.61212        -0.000816      0.000116     -0.000794
      4.54288      3.39131      6.99062        -0.035958     -0.022164      0.005231
     -4.60341     -1.84005      8.14809        -0.056278      0.009120     -0.042249
     -1.87268     -0.24974      8.20129        -0.011297     -0.006939     -0.013998
     -1.86761     -0.30549     11.36276        -0.057238      0.033631     -0.013047
     -0.66374      5.03098      6.38562        -0.014590     -0.002051     -0.012824
     -0.60652      1.96169      6.47255        -0.001115      0.000448     -0.002331
     -0.56727      1.96822      3.34194         0.000989      0.014218     -0.004058
      0.73085     -1.93574      8.22386         0.001735      0.000566      0.003239
      0.74634     -1.94234     11.43889         0.450788     -0.021328      0.017243
      0.88212     -4.99706      8.30368        -0.005739      0.008905      0.007040
      2.09081      0.23429      3.39605        -0.002489     -0.001401     -0.000762
      4.92836      1.87816      6.46508         0.003287     -0.001289     -0.000704
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26311460 eV

  ML energy  without entropy=     -319.26311460  ML energy(sigma->0) =     -319.26311460

      MLFF:  cpu time      0.0210: real time      0.0415
     LOOP+:  cpu time      0.0210: real time      0.0415
 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:    -14.18490   -14.39510   -13.40450     0.98288    -0.90127    -0.32027
  in kB     -28.24680   -28.66537   -26.69276     1.95724    -1.79472    -0.63777
  external pressure =      -27.87 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.87 kB
  Total+kin.   -28.247     -28.665     -26.693       1.957      -1.795      -0.638
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662         0.010371      0.004333     -0.001062
      0.32492     -4.15455      4.77308        -0.003834     -0.001848      0.000639
      1.21645     -2.36188      4.80456        -0.000323      0.001615     -0.000565
      0.25863     -1.98177      5.16329        -0.000774      0.000477     -0.003818
      1.42944     -2.43931      3.74009         0.001693     -0.000468      0.000528
      1.95580     -2.67757      5.53679        -0.002799      0.000529      0.001252
     -5.02586     -1.76461      9.71724        -0.000490      0.002498     -0.007903
     -4.20411     -3.37859      7.78882        -0.001562      0.010705      0.001752
     -3.33760     -0.86525      7.87201        -0.006587     -0.002954      0.000463
     -1.75644      0.13194      9.79171         0.006690     -0.003934      0.009773
     -1.74383      1.34494      2.42577         0.014385     -0.010879      0.006826
     -1.71738      1.12234      7.34569        -0.000068     -0.002047      0.002195
     -1.04263      1.89666      4.89506         0.002048     -0.000185      0.002562
     -0.78715      3.52100      6.96736         0.000894      0.001433      0.000790
     -0.73928     -1.33841      7.78506        -0.001265      0.000664      0.000976
     -0.52657     -1.04451     11.90052        -0.086911      0.090639      0.033621
     -4.46651      1.93464      9.65242         0.001896      0.002560      0.003060
      0.72540     -3.49356      7.69117         0.001323      0.002007      0.000190
      0.84578      5.57066      6.65886         0.013538      0.002842     -0.000480
      0.77324      1.10142      3.07490         0.003128     -0.001402      0.000774
      0.88040     -1.86729      9.83241        -0.000971      0.028366     -0.009845
      0.87956      1.42671      6.69255        -0.002111     -0.000086      0.001295
      1.47805     -4.92019      9.80412         0.006309     -0.009895     -0.019922
      1.92772     -1.14818      7.53202        -0.001194     -0.000968     -0.000487
      1.94915     -0.51382      4.85102        -0.001843     -0.000888      0.000300
     -2.09022      1.05670     12.22517         0.007950     -0.009322     -0.006437
     -5.85307     -1.32821      7.24034         0.062958      0.060384      0.034202
     -1.75005      5.95488      7.16894         0.002751      0.001053     -0.000423
      3.38497      1.20157      3.38140        -0.001210     -0.003409     -0.002541
      3.69554      0.89682      6.61212        -0.010625     -0.017049     -0.001750
      4.54288      3.39131      6.99062         0.025172      0.220792     -0.058269
     -4.60341     -1.84005      8.14809         0.011316     -0.010836      0.007067
     -1.87268     -0.24974      8.20129         0.001360     -0.001425     -0.008230
     -1.86761     -0.30549     11.36276        -0.038759      0.018366     -0.006947
     -0.66374      5.03098      6.38562        -0.007700     -0.001958      0.001328
     -0.60652      1.96169      6.47255         0.000473      0.001122     -0.002359
     -0.56727      1.96822      3.34194        -0.012610      0.000127     -0.010091
      0.73085     -1.93574      8.22386         0.000924     -0.000620     -0.000931
      0.75634     -1.93234     11.43889         0.021750     -0.451740     -0.001891
      0.88212     -4.99706      8.30368        -0.002889      0.007130      0.020673
      2.09081      0.23429      3.39605        -0.001025     -0.000018      0.000536
      4.92836      1.87816      6.46508        -0.011380      0.074291      0.013154
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26311986 eV

  ML energy  without entropy=     -319.26311986  ML energy(sigma->0) =     -319.26311986

      MLFF:  cpu time      0.0215: real time      0.0219
     LOOP+:  cpu time      0.0215: real time      0.0219
 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:    -14.66133   -13.73028   -13.44241     1.20055    -1.16202    -0.32499
  in kB     -29.19552   -27.34149   -26.76826     2.39068    -2.31397    -0.64716
  external pressure =      -27.77 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.77 kB
  Total+kin.   -29.196     -27.341     -26.768       2.391      -2.314      -0.647
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662        -0.006793     -0.006949     -0.001313
      0.32492     -4.15455      4.77308        -0.002819     -0.002783      0.000742
      1.21645     -2.36188      4.80456        -0.000414      0.000476     -0.000593
      0.25863     -1.98177      5.16329        -0.001024      0.000144     -0.003785
      1.42944     -2.43931      3.74009         0.001666     -0.000610      0.000424
      1.95580     -2.67757      5.53679        -0.002967     -0.000039      0.001533
     -5.02586     -1.76461      9.71724         0.001002     -0.002249      0.005862
     -4.20411     -3.37859      7.78882         0.000589     -0.008460      0.000354
     -3.33760     -0.86525      7.87201         0.004013     -0.001091      0.000558
     -1.75644      0.13194      9.79171        -0.003285      0.004427     -0.011511
     -1.74383      1.34494      2.42577        -0.014584      0.011358     -0.005213
     -1.71738      1.12234      7.34569         0.001363      0.000577     -0.001247
     -1.04263      1.89666      4.89506        -0.000351     -0.000387     -0.004065
     -0.78715      3.52100      6.96736        -0.000112     -0.000635      0.001184
     -0.73928     -1.33841      7.78506         0.001622     -0.001291     -0.001463
     -0.52657     -1.04451     11.90052         0.087073     -0.090841     -0.034459
     -4.46651      1.93464      9.65242         0.000824      0.003672      0.003136
      0.72540     -3.49356      7.69117         0.000077     -0.003281      0.000028
      0.84578      5.57066      6.65886        -0.014794     -0.004074     -0.001395
      0.77324      1.10142      3.07490        -0.001889      0.000439     -0.000279
      0.88040     -1.86729      9.83241        -0.000895     -0.029520      0.012425
      0.87956      1.42671      6.69255         0.002944      0.001110      0.000231
      1.47805     -4.92019      9.80412        -0.003580      0.009811      0.022289
      1.92772     -1.14818      7.53202        -0.000031      0.001252     -0.001278
      1.94915     -0.51382      4.85102         0.001153      0.002645      0.002180
     -2.09022      1.05670     12.22517        -0.007572      0.009001      0.005355
     -5.85307     -1.32821      7.24034        -0.061112     -0.064736     -0.032882
     -1.75005      5.95488      7.16894         0.000306      0.001436      0.001736
      3.38497      1.20157      3.38140        -0.000564      0.000254      0.003932
      3.69554      0.89682      6.61212         0.008895      0.017004      0.000797
      4.54288      3.39131      6.99062        -0.027997     -0.232428      0.060667
     -4.60341     -1.84005      8.14809        -0.013992      0.012418     -0.010869
     -1.87268     -0.24974      8.20129        -0.001983     -0.002124      0.006502
     -1.86761     -0.30549     11.36276         0.040217     -0.022682      0.007680
     -0.66374      5.03098      6.38562         0.003275      0.005026     -0.002048
     -0.60652      1.96169      6.47255        -0.000401     -0.000048      0.001333
     -0.56727      1.96822      3.34194         0.013244      0.003359      0.007986
      0.73085     -1.93574      8.22386        -0.000026      0.001687      0.001304
      0.75634     -1.95234     11.43889        -0.011964      0.471056     -0.002563
      0.88212     -4.99706      8.30368         0.001058     -0.004741     -0.020064
      2.09081      0.23429      3.39605        -0.000801     -0.003136     -0.001737
      4.92836      1.87816      6.46508         0.010631     -0.075044     -0.011474
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26302859 eV

  ML energy  without entropy=     -319.26302859  ML energy(sigma->0) =     -319.26302859

      MLFF:  cpu time      0.0209: real time      0.0225
     LOOP+:  cpu time      0.0209: real time      0.0225
 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:    -14.23377   -13.95358   -13.84656     1.11087    -0.99290    -0.23430
  in kB     -28.34411   -27.78616   -27.57306     2.21211    -1.97719    -0.46656
  external pressure =      -27.90 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.90 kB
  Total+kin.   -28.344     -27.786     -27.573       2.212      -1.977      -0.467
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662        -0.001631     -0.008316      0.004704
      0.32492     -4.15455      4.77308        -0.003111     -0.001614      0.001400
      1.21645     -2.36188      4.80456        -0.000626      0.001194      0.001735
      0.25863     -1.98177      5.16329        -0.000881      0.000341     -0.004147
      1.42944     -2.43931      3.74009         0.001569     -0.000524      0.000944
      1.95580     -2.67757      5.53679        -0.002743      0.000149      0.001235
     -5.02586     -1.76461      9.71724        -0.003392      0.000447     -0.010447
     -4.20411     -3.37859      7.78882        -0.006881      0.010854     -0.000095
     -3.33760     -0.86525      7.87201        -0.013726     -0.005211     -0.001429
     -1.75644      0.13194      9.79171        -0.000157     -0.000851      0.005777
     -1.74383      1.34494      2.42577        -0.002031      0.004114      0.000618
     -1.71738      1.12234      7.34569        -0.001479      0.000990     -0.000372
     -1.04263      1.89666      4.89506         0.000215      0.001638     -0.002577
     -0.78715      3.52100      6.96736         0.000608      0.002009     -0.000766
     -0.73928     -1.33841      7.78506        -0.014354      0.005949     -0.012237
     -0.52657     -1.04451     11.90052        -0.043526      0.030487      0.046405
     -4.46651      1.93464      9.65242         0.001489      0.002550      0.002914
      0.72540     -3.49356      7.69117         0.000562     -0.014633     -0.012065
      0.84578      5.57066      6.65886         0.003899     -0.000416     -0.001240
      0.77324      1.10142      3.07490        -0.000672      0.000806      0.000054
      0.88040     -1.86729      9.83241        -0.019766     -0.012537      0.245650
      0.87956      1.42671      6.69255         0.000395      0.003330     -0.000487
      1.47805     -4.92019      9.80412        -0.000372     -0.003349      0.007440
      1.92772     -1.14818      7.53202         0.007949      0.007958     -0.017798
      1.94915     -0.51382      4.85102         0.000103      0.001276     -0.000879
     -2.09022      1.05670     12.22517         0.004068     -0.006696     -0.002322
     -5.85307     -1.32821      7.24034         0.072705      0.033595      0.069447
     -1.75005      5.95488      7.16894         0.002041      0.000337     -0.001678
      3.38497      1.20157      3.38140        -0.002104     -0.004114      0.000519
      3.69554      0.89682      6.61212         0.002424      0.006204     -0.000228
      4.54288      3.39131      6.99062        -0.006961     -0.053400      0.046749
     -4.60341     -1.84005      8.14809         0.033140     -0.002827      0.016437
     -1.87268     -0.24974      8.20129         0.016616     -0.007214      0.000015
     -1.86761     -0.30549     11.36276        -0.007125      0.003867     -0.008258
     -0.66374      5.03098      6.38562        -0.001654      0.000780      0.006970
     -0.60652      1.96169      6.47255         0.000809     -0.001738      0.001519
     -0.56727      1.96822      3.34194         0.002555     -0.005936      0.000785
      0.73085     -1.93574      8.22386         0.002244      0.001340      0.073900
      0.75634     -1.94234     11.44889        -0.019850      0.001408     -0.451819
      0.88212     -4.99706      8.30368        -0.002207      0.017008      0.002147
      2.09081      0.23429      3.39605        -0.000132     -0.000728      0.000295
      4.92836      1.87816      6.46508         0.001991     -0.008526     -0.008815
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26311481 eV

  ML energy  without entropy=     -319.26311481  ML energy(sigma->0) =     -319.26311481

      MLFF:  cpu time      0.0197: real time      0.0445
     LOOP+:  cpu time      0.0197: real time      0.0445
 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:    -14.61650   -14.18733   -12.97964     1.07335    -1.06532    -0.41100
  in kB     -29.10626   -28.25163   -25.84673     2.13739    -2.12140    -0.81844
  external pressure =      -27.73 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.73 kB
  Total+kin.   -29.106     -28.252     -25.847       2.137      -2.121      -0.818
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662         0.005377      0.005894     -0.007179
      0.32492     -4.15455      4.77308        -0.003545     -0.003022     -0.000027
      1.21645     -2.36188      4.80456        -0.000104      0.000896     -0.002928
      0.25863     -1.98177      5.16329        -0.000910      0.000284     -0.003438
      1.42944     -2.43931      3.74009         0.001789     -0.000553      0.000007
      1.95580     -2.67757      5.53679        -0.003029      0.000350      0.001573
     -5.02586     -1.76461      9.71724         0.003882     -0.000191      0.008344
     -4.20411     -3.37859      7.78882         0.005951     -0.008555      0.002222
     -3.33760     -0.86525      7.87201         0.011185      0.001154      0.002452
     -1.75644      0.13194      9.79171         0.003614      0.001306     -0.007620
     -1.74383      1.34494      2.42577         0.002056     -0.003789      0.001093
     -1.71738      1.12234      7.34569         0.002799     -0.002504      0.001330
     -1.04263      1.89666      4.89506         0.001506     -0.002209      0.001131
     -0.78715      3.52100      6.96736         0.000165     -0.001211      0.002735
     -0.73928     -1.33841      7.78506         0.014930     -0.006682      0.011957
     -0.52657     -1.04451     11.90052         0.047591     -0.031945     -0.049541
     -4.46651      1.93464      9.65242         0.001231      0.003683      0.003281
      0.72540     -3.49356      7.69117         0.000828      0.013599      0.012460
      0.84578      5.57066      6.65886        -0.005255     -0.000836     -0.000660
      0.77324      1.10142      3.07490         0.001957     -0.001778      0.000451
      0.88040     -1.86729      9.83241         0.019571      0.012654     -0.262722
      0.87956      1.42671      6.69255         0.000398     -0.002352      0.002034
      1.47805     -4.92019      9.80412         0.003166      0.003283     -0.005412
      1.92772     -1.14818      7.53202        -0.009290     -0.007800      0.016274
      1.94915     -0.51382      4.85102        -0.000824      0.000444      0.003381
     -2.09022      1.05670     12.22517        -0.003750      0.006464      0.001241
     -5.85307     -1.32821      7.24034        -0.069934     -0.036520     -0.068934
     -1.75005      5.95488      7.16894         0.001007      0.002144      0.002974
      3.38497      1.20157      3.38140         0.000319      0.000995      0.000843
      3.69554      0.89682      6.61212        -0.004295     -0.006470     -0.000732
      4.54288      3.39131      6.99062         0.006146      0.056977     -0.050155
     -4.60341     -1.84005      8.14809        -0.035675      0.004381     -0.020282
     -1.87268     -0.24974      8.20129        -0.017405      0.003797     -0.001695
     -1.86761     -0.30549     11.36276         0.008831     -0.008182      0.009063
     -0.66374      5.03098      6.38562        -0.002737      0.002298     -0.007673
     -0.60652      1.96169      6.47255        -0.000737      0.002833     -0.002568
     -0.56727      1.96822      3.34194        -0.002094      0.009374     -0.002998
      0.73085     -1.93574      8.22386        -0.001369     -0.000281     -0.075017
      0.75634     -1.94234     11.42889         0.020750      0.000792      0.476987
      0.88212     -4.99706      8.30368         0.000440     -0.014879     -0.001408
      2.09081      0.23429      3.39605        -0.001696     -0.002418     -0.001480
      4.92836      1.87816      6.46508        -0.002842      0.008576      0.010633
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26300375 eV

  ML energy  without entropy=     -319.26300375  ML energy(sigma->0) =     -319.26300375

      MLFF:  cpu time      0.0198: real time      0.0242
     LOOP+:  cpu time      0.0198: real time      0.0242
 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:    -14.65851   -14.12290   -13.21088     0.85753    -0.93155    -0.35911
  in kB     -29.18991   -28.12334   -26.30720     1.70763    -1.85502    -0.71511
  external pressure =      -27.87 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.87 kB
  Total+kin.   -29.190     -28.123     -26.307       1.708      -1.855      -0.715
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662         0.002244     -0.000242     -0.009663
      0.32492     -4.15455      4.77308        -0.005670     -0.002745      0.001271
      1.21645     -2.36188      4.80456         0.001796      0.008212     -0.002786
      0.25863     -1.98177      5.16329        -0.000975      0.000056     -0.003584
      1.42944     -2.43931      3.74009         0.001939     -0.000306      0.000431
      1.95580     -2.67757      5.53679        -0.003107      0.000220      0.001330
     -5.02586     -1.76461      9.71724         0.001327     -0.000203     -0.002268
     -4.20411     -3.37859      7.78882        -0.002762      0.002979      0.000213
     -3.33760     -0.86525      7.87201        -0.001260     -0.001409      0.001685
     -1.75644      0.13194      9.79171         0.000201      0.004281      0.013585
     -1.74383      1.34494      2.42577        -0.004392      0.001207     -0.005103
     -1.71738      1.12234      7.34569         0.000296     -0.000508      0.001677
     -1.04263      1.89666      4.89506        -0.001497      0.000540      0.000085
     -0.78715      3.52100      6.96736         0.001293     -0.000934      0.000644
     -0.73928     -1.33841      7.78506         0.000222      0.000621      0.001076
     -0.52657     -1.04451     11.90052        -0.006266      0.008757      0.001209
     -4.46651      1.93464      9.65242         0.003278      0.003726      0.003029
      0.72540     -3.49356      7.69117         0.032240     -0.019906      0.007918
      0.84578      5.57066      6.65886         0.010009      0.010285      0.000534
      0.77324      1.10142      3.07490        -0.017275      0.001891     -0.001139
      0.88040     -1.86729      9.83241        -0.000577     -0.000011      0.003188
      0.87956      1.42671      6.69255        -0.000614      0.001285      0.002752
      1.47805     -4.92019      9.80412         0.064023      0.003372      0.079745
      1.92772     -1.14818      7.53202         0.001941      0.001551      0.000597
      1.94915     -0.51382      4.85102        -0.009641     -0.013651      0.014304
     -2.09022      1.05670     12.22517         0.111488     -0.066211     -0.077885
     -5.85307     -1.32821      7.24034        -0.001381     -0.001563     -0.000182
     -1.75005      5.95488      7.16894        -0.001858     -0.014078     -0.008728
      3.38497      1.20157      3.38140         0.194826      0.073973      0.004288
      3.69554      0.89682      6.61212         0.007270      0.004229     -0.001089
      4.54288      3.39131      6.99062         0.002125     -0.001730     -0.006666
     -4.60341     -1.84005      8.14809        -0.000173      0.000334     -0.001032
     -1.87268     -0.24974      8.20129         0.000309     -0.004096     -0.007545
     -1.86761     -0.30549     11.36276         0.005674     -0.035571     -0.023616
     -0.66374      5.03098      6.38562        -0.011504      0.007202      0.005614
     -0.60652      1.96169      6.47255         0.001161      0.000593     -0.001550
     -0.56727      1.96822      3.34194         0.012697     -0.003274      0.000762
      0.73085     -1.93574      8.22386        -0.002290     -0.003798     -0.002728
      0.75634     -1.94234     11.43889         0.007127      0.000020      0.000691
      0.89212     -4.99706      8.30368        -0.433552      0.005122     -0.005368
      2.09081      0.23429      3.39605         0.052623      0.033767     -0.002077
      4.92836      1.87816      6.46508        -0.011312     -0.003988      0.016382
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26320009 eV

  ML energy  without entropy=     -319.26320009  ML energy(sigma->0) =     -319.26320009

      MLFF:  cpu time      0.0198: real time      0.0433
     LOOP+:  cpu time      0.0198: real time      0.0433
 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:    -14.18308   -14.01279   -13.63165     1.33263    -1.12117    -0.28785
  in kB     -28.24316   -27.90406   -27.14509     2.65370    -2.23261    -0.57320
  external pressure =      -27.76 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.76 kB
  Total+kin.   -28.243     -27.904     -27.145       2.654      -2.233      -0.573
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662         0.001435     -0.002310      0.007394
      0.32492     -4.15455      4.77308        -0.000977     -0.001870      0.000107
      1.21645     -2.36188      4.80456        -0.002572     -0.006202      0.001658
      0.25863     -1.98177      5.16329        -0.000796      0.000569     -0.004017
      1.42944     -2.43931      3.74009         0.001431     -0.000755      0.000532
      1.95580     -2.67757      5.53679        -0.002664      0.000277      0.001461
     -5.02586     -1.76461      9.71724        -0.000834      0.000489      0.000183
     -4.20411     -3.37859      7.78882         0.001847     -0.000689      0.001885
     -3.33760     -0.86525      7.87201        -0.001392     -0.002652     -0.000675
     -1.75644      0.13194      9.79171         0.003189     -0.003787     -0.015305
     -1.74383      1.34494      2.42577         0.004416     -0.000864      0.006846
     -1.71738      1.12234      7.34569         0.001001     -0.000963     -0.000728
     -1.04263      1.89666      4.89506         0.003251     -0.001130     -0.001549
     -0.78715      3.52100      6.96736        -0.000522      0.001766      0.001335
     -0.73928     -1.33841      7.78506         0.000148     -0.001251     -0.001510
     -0.52657     -1.04451     11.90052         0.010186     -0.010102     -0.003372
     -4.46651      1.93464      9.65242        -0.000539      0.002496      0.003228
      0.72540     -3.49356      7.69117        -0.030638      0.017309     -0.007214
      0.84578      5.57066      6.65886        -0.011282     -0.011453     -0.002393
      0.77324      1.10142      3.07490         0.018729     -0.002858      0.001646
      0.88040     -1.86729      9.83241        -0.001155     -0.000743     -0.002181
      0.87956      1.42671      6.69255         0.001406     -0.000270     -0.001247
      1.47805     -4.92019      9.80412        -0.061904     -0.003573     -0.076458
      1.92772     -1.14818      7.53202        -0.003190     -0.001283     -0.002309
      1.94915     -0.51382      4.85102         0.009056      0.015511     -0.011955
     -2.09022      1.05670     12.22517        -0.108870      0.062467      0.073045
     -5.85307     -1.32821      7.24034         0.002279     -0.002177      0.000932
     -1.75005      5.95488      7.16894         0.004984      0.016708      0.010105
      3.38497      1.20157      3.38140        -0.208671     -0.083840     -0.003107
      3.69554      0.89682      6.61212        -0.009142     -0.004425      0.000103
      4.54288      3.39131      6.99062        -0.002961      0.005163      0.004179
     -4.60341     -1.84005      8.14809        -0.002462      0.001180     -0.002728
     -1.87268     -0.24974      8.20129        -0.000886      0.000557      0.005838
     -1.86761     -0.30549     11.36276        -0.003956      0.031109      0.024104
     -0.66374      5.03098      6.38562         0.007140     -0.004228     -0.006363
     -0.60652      1.96169      6.47255        -0.001089      0.000484      0.000521
     -0.56727      1.96822      3.34194        -0.012343      0.006769     -0.002970
      0.73085     -1.93574      8.22386         0.003188      0.004808      0.002979
      0.75634     -1.94234     11.43889        -0.002529      0.003966      0.003338
      0.87212     -4.99706      8.30368         0.442377      0.009253      0.008424
      2.09081      0.23429      3.39605        -0.055228     -0.037484      0.000869
      4.92836      1.87816      6.46508         0.010540      0.004023     -0.014631
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26318263 eV

  ML energy  without entropy=     -319.26318263  ML energy(sigma->0) =     -319.26318263

      MLFF:  cpu time      0.0213: real time      0.0221
     LOOP+:  cpu time      0.0213: real time      0.0221
 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:    -14.66812   -13.82303   -13.43266     1.04577    -1.23599    -0.22601
  in kB     -29.20904   -27.52620   -26.74884     2.08246    -2.46125    -0.45006
  external pressure =      -27.83 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.83 kB
  Total+kin.   -29.209     -27.526     -26.749       2.082      -2.461      -0.450
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662         0.006454      0.006692     -0.011453
      0.32492     -4.15455      4.77308        -0.004363     -0.005372     -0.003313
      1.21645     -2.36188      4.80456         0.001928      0.005399     -0.004054
      0.25863     -1.98177      5.16329        -0.001399      0.001282     -0.003722
      1.42944     -2.43931      3.74009         0.002096     -0.000277     -0.000109
      1.95580     -2.67757      5.53679        -0.002682      0.000537      0.001066
     -5.02586     -1.76461      9.71724        -0.001127     -0.001292     -0.004239
     -4.20411     -3.37859      7.78882        -0.000453      0.002011      0.000405
     -3.33760     -0.86525      7.87201         0.000390     -0.003112     -0.001258
     -1.75644      0.13194      9.79171         0.005105     -0.004314     -0.015653
     -1.74383      1.34494      2.42577        -0.001380      0.001239     -0.001093
     -1.71738      1.12234      7.34569         0.002001     -0.002744     -0.000194
     -1.04263      1.89666      4.89506         0.000013      0.000022     -0.000215
     -0.78715      3.52100      6.96736        -0.000431     -0.002801      0.000862
     -0.73928     -1.33841      7.78506         0.013195     -0.016463     -0.001079
     -0.52657     -1.04451     11.90052         0.012107     -0.009905     -0.005857
     -4.46651      1.93464      9.65242         0.001365      0.004318      0.002550
      0.72540     -3.49356      7.69117        -0.018322      0.212928     -0.071205
      0.84578      5.57066      6.65886        -0.005994     -0.010997     -0.005738
      0.77324      1.10142      3.07490        -0.010108      0.001044     -0.000687
      0.88040     -1.86729      9.83241         0.000193     -0.010152     -0.019769
      0.87956      1.42671      6.69255        -0.000076     -0.001492      0.002532
      1.47805     -4.92019      9.80412         0.004555      0.031860      0.008893
      1.92772     -1.14818      7.53202        -0.008697     -0.016673      0.005590
      1.94915     -0.51382      4.85102        -0.005861     -0.007586      0.009684
     -2.09022      1.05670     12.22517        -0.064952      0.082599      0.061005
     -5.85307     -1.32821      7.24034         0.000748     -0.003042     -0.002062
     -1.75005      5.95488      7.16894        -0.001629     -0.004288     -0.001617
      3.38497      1.20157      3.38140         0.077379      0.063211      0.003975
      3.69554      0.89682      6.61212        -0.000033      0.001069      0.001751
      4.54288      3.39131      6.99062        -0.000194      0.002679     -0.002229
     -4.60341     -1.84005      8.14809        -0.001503      0.001403      0.000246
     -1.87268     -0.24974      8.20129        -0.010247      0.007433      0.008474
     -1.86761     -0.30549     11.36276        -0.014706      0.033156      0.030616
     -0.66374      5.03098      6.38562         0.004014      0.010625      0.005243
     -0.60652      1.96169      6.47255        -0.000104      0.002194     -0.000863
     -0.56727      1.96822      3.34194         0.004585     -0.001976     -0.001388
      0.73085     -1.93574      8.22386        -0.000670      0.069643      0.007674
      0.75634     -1.94234     11.43889        -0.005390      0.007923      0.018044
      0.88212     -4.98706      8.30368        -0.002003     -0.459590     -0.009984
      2.09081      0.23429      3.39605         0.028751      0.016854     -0.002370
      4.92836      1.87816      6.46508        -0.002553     -0.004048      0.001543
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26309921 eV

  ML energy  without entropy=     -319.26309921  ML energy(sigma->0) =     -319.26309921

      MLFF:  cpu time      0.0198: real time      0.0250
     LOOP+:  cpu time      0.0198: real time      0.0250
 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:    -14.17965   -14.30746   -13.41164     1.13400    -0.82846    -0.42041
  in kB     -28.23635   -28.49086   -26.70699     2.25817    -1.64974    -0.83717
  external pressure =      -27.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.81 kB
  Total+kin.   -28.236     -28.491     -26.707       2.258      -1.650      -0.837
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662        -0.002719     -0.009105      0.009004
      0.32492     -4.15455      4.77308        -0.002295      0.000739      0.004686
      1.21645     -2.36188      4.80456        -0.002670     -0.003332      0.002901
      0.25863     -1.98177      5.16329        -0.000382     -0.000657     -0.003873
      1.42944     -2.43931      3.74009         0.001264     -0.000792      0.001078
      1.95580     -2.67757      5.53679        -0.003102     -0.000060      0.001740
     -5.02586     -1.76461      9.71724         0.001632      0.001568      0.002154
     -4.20411     -3.37859      7.78882        -0.000471      0.000313      0.001698
     -3.33760     -0.86525      7.87201        -0.002999     -0.000957      0.002274
     -1.75644      0.13194      9.79171        -0.001693      0.004775      0.013917
     -1.74383      1.34494      2.42577         0.001376     -0.000891      0.002829
     -1.71738      1.12234      7.34569        -0.000686      0.001230      0.001158
     -1.04263      1.89666      4.89506         0.001719     -0.000603     -0.001223
     -0.78715      3.52100      6.96736         0.001214      0.003637      0.001113
     -0.73928     -1.33841      7.78506        -0.012622      0.015604      0.000670
     -0.52657     -1.04451     11.90052        -0.008175      0.008535      0.003657
     -4.46651      1.93464      9.65242         0.001384      0.001940      0.003684
      0.72540     -3.49356      7.69117         0.018178     -0.201290      0.065449
      0.84578      5.57066      6.65886         0.004763      0.009817      0.003893
      0.77324      1.10142      3.07490         0.011399     -0.002005      0.001185
      0.88040     -1.86729      9.83241        -0.001936      0.009256      0.020414
      0.87956      1.42671      6.69255         0.000871      0.002477     -0.001003
      1.47805     -4.92019      9.80412        -0.002325     -0.032121     -0.008349
      1.92772     -1.14818      7.53202         0.007326      0.016673     -0.007209
      1.94915     -0.51382      4.85102         0.005186      0.009287     -0.007183
     -2.09022      1.05670     12.22517         0.067814     -0.083779     -0.064623
     -5.85307     -1.32821      7.24034         0.000121     -0.000706      0.002774
     -1.75005      5.95488      7.16894         0.004735      0.006779      0.002916
      3.38497      1.20157      3.38140        -0.081235     -0.066282     -0.002707
      3.69554      0.89682      6.61212        -0.001862     -0.001315     -0.002665
      4.54288      3.39131      6.99062        -0.000646      0.000802     -0.000263
     -4.60341     -1.84005      8.14809        -0.001142      0.000100     -0.004007
     -1.87268     -0.24974      8.20129         0.009548     -0.010877     -0.010165
     -1.86761     -0.30549     11.36276         0.016536     -0.037509     -0.030191
     -0.66374      5.03098      6.38562        -0.008487     -0.007621     -0.005966
     -0.60652      1.96169      6.47255         0.000175     -0.001114     -0.000183
     -0.56727      1.96822      3.34194        -0.004153      0.005415     -0.000837
      0.73085     -1.93574      8.22386         0.001468     -0.067845     -0.007389
      0.75634     -1.94234     11.43889         0.009992     -0.003947     -0.013842
      0.88212     -5.00706      8.30368         0.002022      0.449822      0.021194
      2.09081      0.23429      3.39605        -0.030883     -0.020036      0.001165
      4.92836      1.87816      6.46508         0.001760      0.004073      0.000125
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26311604 eV

  ML energy  without entropy=     -319.26311604  ML energy(sigma->0) =     -319.26311604

      MLFF:  cpu time      0.0196: real time      0.0275
     LOOP+:  cpu time      0.0196: real time      0.0275
 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:    -14.46401   -14.26647   -13.13716     1.18822    -1.05503    -0.10182
  in kB     -28.80259   -28.40923   -26.16041     2.36613    -2.10091    -0.20275
  external pressure =      -27.79 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.79 kB
  Total+kin.   -28.803     -28.409     -26.160       2.366      -2.101      -0.203
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662        -0.008692     -0.007703     -0.000018
      0.32492     -4.15455      4.77308        -0.002205     -0.001440      0.004637
      1.21645     -2.36188      4.80456        -0.001450     -0.002750     -0.000308
      0.25863     -1.98177      5.16329        -0.000165     -0.002026     -0.003034
      1.42944     -2.43931      3.74009         0.001034     -0.001337      0.001735
      1.95580     -2.67757      5.53679        -0.004068     -0.000495      0.001698
     -5.02586     -1.76461      9.71724        -0.001169     -0.000826     -0.002719
     -4.20411     -3.37859      7.78882        -0.003021     -0.000850     -0.000405
     -3.33760     -0.86525      7.87201        -0.003018     -0.003019     -0.001435
     -1.75644      0.13194      9.79171         0.003240     -0.002760     -0.011967
     -1.74383      1.34494      2.42577        -0.009661      0.001544     -0.016080
     -1.71738      1.12234      7.34569         0.000846      0.000372     -0.001505
     -1.04263      1.89666      4.89506         0.000115     -0.000399     -0.003249
     -0.78715      3.52100      6.96736        -0.000066     -0.001130      0.000819
     -0.73928     -1.33841      7.78506        -0.002908      0.003990     -0.001104
     -0.52657     -1.04451     11.90052         0.013609     -0.013884     -0.002376
     -4.46651      1.93464      9.65242         0.002656      0.003244      0.003663
      0.72540     -3.49356      7.69117         0.008814     -0.071933      0.061712
      0.84578      5.57066      6.65886        -0.008331     -0.012002     -0.003227
      0.77324      1.10142      3.07490        -0.001124      0.000113     -0.000647
      0.88040     -1.86729      9.83241         0.001700     -0.002964      0.008217
      0.87956      1.42671      6.69255         0.003530      0.000891      0.000053
      1.47805     -4.92019      9.80412         0.087336      0.008927      0.238623
      1.92772     -1.14818      7.53202         0.003654      0.007295     -0.002048
      1.94915     -0.51382      4.85102         0.001178      0.002899      0.003253
     -2.09022      1.05670     12.22517        -0.076866      0.061379      0.102453
     -5.85307     -1.32821      7.24034         0.000062     -0.005042     -0.000568
     -1.75005      5.95488      7.16894         0.000814      0.003040      0.001961
      3.38497      1.20157      3.38140         0.003569      0.001928      0.030212
      3.69554      0.89682      6.61212         0.014638      0.009566     -0.012661
      4.54288      3.39131      6.99062         0.003919     -0.013989     -0.013665
     -4.60341     -1.84005      8.14809         0.000426      0.002841      0.000326
     -1.87268     -0.24974      8.20129         0.000837     -0.001033      0.007277
     -1.86761     -0.30549     11.36276        -0.012007      0.034716      0.023996
     -0.66374      5.03098      6.38562         0.004661      0.006036      0.000444
     -0.60652      1.96169      6.47255        -0.000677      0.000725      0.000311
     -0.56727      1.96822      3.34194         0.011345      0.003950      0.008111
      0.73085     -1.93574      8.22386        -0.001896     -0.010964     -0.010532
      0.75634     -1.94234     11.43889        -0.004343      0.022461      0.003806
      0.88212     -4.99706      8.31368        -0.013749     -0.014104     -0.490395
      2.09081      0.23429      3.39605        -0.001539     -0.002943     -0.001453
      4.92836      1.87816      6.46508        -0.011030     -0.002326      0.076090
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26294214 eV

  ML energy  without entropy=     -319.26294214  ML energy(sigma->0) =     -319.26294214

      MLFF:  cpu time      0.0194: real time      0.0357
     LOOP+:  cpu time      0.0194: real time      0.0357
 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:    -14.38449   -13.87172   -13.69654     0.99060    -0.99905    -0.53580
  in kB     -28.64425   -27.62316   -27.27431     1.97261    -1.98944    -1.06695
  external pressure =      -27.85 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.85 kB
  Total+kin.   -28.644     -27.623     -27.274       1.973      -1.989      -1.067
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662         0.012277      0.005119     -0.002369
      0.32492     -4.15455      4.77308        -0.004461     -0.003121     -0.003290
      1.21645     -2.36188      4.80456         0.000692      0.004814     -0.000844
      0.25863     -1.98177      5.16329        -0.001632      0.002656     -0.004571
      1.42944     -2.43931      3.74009         0.002331      0.000270     -0.000787
      1.95580     -2.67757      5.53679        -0.001683      0.000990      0.001098
     -5.02586     -1.76461      9.71724         0.001670      0.001097      0.000607
     -4.20411     -3.37859      7.78882         0.002044      0.003149      0.002474
     -3.33760     -0.86525      7.87201         0.000373     -0.001033      0.002454
     -1.75644      0.13194      9.79171         0.000153      0.003251      0.010264
     -1.74383      1.34494      2.42577         0.009513     -0.001181      0.017622
     -1.71738      1.12234      7.34569         0.000452     -0.001857      0.002457
     -1.04263      1.89666      4.89506         0.001595     -0.000178      0.001773
     -0.78715      3.52100      6.96736         0.000844      0.001931      0.001156
     -0.73928     -1.33841      7.78506         0.003305     -0.004643      0.000689
     -0.52657     -1.04451     11.90052        -0.009665      0.012494      0.000197
     -4.46651      1.93464      9.65242         0.000078      0.003009      0.002516
      0.72540     -3.49356      7.69117        -0.007406      0.071837     -0.060873
      0.84578      5.57066      6.65886         0.007111      0.010794      0.001346
      0.77324      1.10142      3.07490         0.002310     -0.001061      0.001130
      0.88040     -1.86729      9.83241        -0.003418      0.002085     -0.007250
      0.87956      1.42671      6.69255        -0.002715      0.000132      0.001476
      1.47805     -4.92019      9.80412        -0.078189     -0.008221     -0.222355
      1.92772     -1.14818      7.53202        -0.004915     -0.007069      0.000369
      1.94915     -0.51382      4.85102        -0.001877     -0.001209     -0.000733
     -2.09022      1.05670     12.22517         0.080895     -0.064789     -0.105573
     -5.85307     -1.32821      7.24034         0.000806      0.001258      0.001295
     -1.75005      5.95488      7.16894         0.002258     -0.000605     -0.000686
      3.38497      1.20157      3.38140        -0.003893     -0.004446     -0.028583
      3.69554      0.89682      6.61212        -0.016225     -0.009605      0.011594
      4.54288      3.39131      6.99062        -0.004697      0.017208      0.011013
     -4.60341     -1.84005      8.14809        -0.003054     -0.001320     -0.004071
     -1.87268     -0.24974      8.20129        -0.001425     -0.002507     -0.009000
     -1.86761     -0.30549     11.36276         0.013816     -0.039190     -0.023328
     -0.66374      5.03098      6.38562        -0.009117     -0.002975     -0.001122
     -0.60652      1.96169      6.47255         0.000758      0.000353     -0.001355
     -0.56727      1.96822      3.34194        -0.010757     -0.000504     -0.010227
      0.73085     -1.93574      8.22386         0.002770      0.012012      0.010717
      0.75634     -1.94234     11.43889         0.008926     -0.018276      0.000251
      0.88212     -4.99706      8.29368         0.000146      0.017187      0.477896
      2.09081      0.23429      3.39605        -0.000221     -0.000162      0.000250
      4.92836      1.87816      6.46508         0.010229      0.002305     -0.073627
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26297879 eV

  ML energy  without entropy=     -319.26297879  ML energy(sigma->0) =     -319.26297879

      MLFF:  cpu time      0.0211: real time      0.0226
     LOOP+:  cpu time      0.0211: real time      0.0226
 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:    -14.43321   -14.02673   -13.42323     1.44779    -0.94239    -0.39703
  in kB     -28.74127   -27.93183   -26.73006     2.88303    -1.87660    -0.79062
  external pressure =      -27.80 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.80 kB
  Total+kin.   -28.741     -27.932     -26.730       2.883      -1.877      -0.791
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662        -0.005417     -0.003446     -0.003584
      0.32492     -4.15455      4.77308        -0.004065     -0.003122     -0.000844
      1.21645     -2.36188      4.80456         0.002954      0.005298     -0.002933
      0.25863     -1.98177      5.16329         0.000703      0.002366     -0.004864
      1.42944     -2.43931      3.74009         0.000240      0.002522      0.001118
      1.95580     -2.67757      5.53679        -0.003839      0.000654      0.001329
     -5.02586     -1.76461      9.71724        -0.000106      0.002743      0.002863
     -4.20411     -3.37859      7.78882        -0.006768      0.021257     -0.000279
     -3.33760     -0.86525      7.87201        -0.001136     -0.000454      0.001338
     -1.75644      0.13194      9.79171         0.000284      0.000235      0.002644
     -1.74383      1.34494      2.42577        -0.018197      0.002984     -0.007814
     -1.71738      1.12234      7.34569        -0.000296     -0.000745      0.002735
     -1.04263      1.89666      4.89506        -0.009037      0.005435      0.014255
     -0.78715      3.52100      6.96736         0.000478      0.004524      0.003983
     -0.73928     -1.33841      7.78506         0.001058     -0.002057      0.000799
     -0.52657     -1.04451     11.90052        -0.001012      0.000904     -0.000823
     -4.46651      1.93464      9.65242         0.001165      0.002527      0.003606
      0.72540     -3.49356      7.69117        -0.005391     -0.016742      0.003834
      0.84578      5.57066      6.65886        -0.002269      0.002076      0.002750
      0.77324      1.10142      3.07490         0.181922     -0.102221      0.040422
      0.88040     -1.86729      9.83241        -0.001055     -0.002237     -0.000535
      0.87956      1.42671      6.69255         0.000983      0.002154      0.005175
      1.47805     -4.92019      9.80412        -0.008990     -0.003975     -0.012864
      1.92772     -1.14818      7.53202        -0.000816     -0.002305      0.001096
      1.94915     -0.51382      4.85102         0.034000      0.008536     -0.012546
     -2.09022      1.05670     12.22517        -0.012441      0.002495      0.006520
     -5.85307     -1.32821      7.24034        -0.000475     -0.000283      0.000203
     -1.75005      5.95488      7.16894         0.032658     -0.010299     -0.012035
      3.38497      1.20157      3.38140         0.175317      0.111213     -0.002133
      3.69554      0.89682      6.61212        -0.001043      0.000020     -0.005294
      4.54288      3.39131      6.99062        -0.002272      0.001556     -0.003675
     -4.60341     -1.84005      8.14809         0.000551     -0.010326     -0.005914
     -1.87268     -0.24974      8.20129         0.000176     -0.001588     -0.003142
     -1.86761     -0.30549     11.36276         0.010330     -0.007182     -0.007653
     -0.66374      5.03098      6.38562         0.000470     -0.013133     -0.013075
     -0.60652      1.96169      6.47255         0.001163     -0.004667     -0.013167
     -0.56727      1.96822      3.34194         0.056209     -0.034527     -0.005280
      0.73085     -1.93574      8.22386         0.000185      0.011108      0.000251
      0.75634     -1.94234     11.43889         0.003874      0.001909      0.002820
      0.88212     -4.99706      8.30368         0.053380      0.031296     -0.000291
      2.10081      0.23429      3.39605        -0.484629     -0.004288      0.002211
      4.92836      1.87816      6.46508         0.011152     -0.000215      0.018790
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26295286 eV

  ML energy  without entropy=     -319.26295286  ML energy(sigma->0) =     -319.26295286

      MLFF:  cpu time      0.0192: real time      0.0328
     LOOP+:  cpu time      0.0192: real time      0.0328
 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:    -14.40681   -14.10217   -13.42731     0.73552    -1.11757    -0.24312
  in kB     -28.68869   -28.08205   -26.73819     1.46465    -2.22544    -0.48414
  external pressure =      -27.84 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.84 kB
  Total+kin.   -28.689     -28.082     -26.738       1.465      -2.225      -0.484
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662         0.009069      0.000909      0.001125
      0.32492     -4.15455      4.77308        -0.002597     -0.001532      0.002200
      1.21645     -2.36188      4.80456        -0.003630     -0.003182      0.001910
      0.25863     -1.98177      5.16329        -0.002518     -0.001752     -0.002760
      1.42944     -2.43931      3.74009         0.003139     -0.003664     -0.000206
      1.95580     -2.67757      5.53679        -0.001935     -0.000159      0.001414
     -5.02586     -1.76461      9.71724         0.000632     -0.002504     -0.005065
     -4.20411     -3.37859      7.78882         0.005879     -0.019076      0.002401
     -3.33760     -0.86525      7.87201        -0.001508     -0.003622     -0.000335
     -1.75644      0.13194      9.79171         0.003128      0.000249     -0.004355
     -1.74383      1.34494      2.42577         0.018271     -0.002656      0.009537
     -1.71738      1.12234      7.34569         0.001599     -0.000726     -0.001807
     -1.04263      1.89666      4.89506         0.010876     -0.006092     -0.015861
     -0.78715      3.52100      6.96736         0.000323     -0.003809     -0.002026
     -0.73928     -1.33841      7.78506        -0.000639      0.001372     -0.001241
     -0.52657     -1.04451     11.90052         0.004924     -0.002246     -0.001361
     -4.46651      1.93464      9.65242         0.001559      0.003704      0.002622
      0.72540     -3.49356      7.69117         0.006721      0.015439     -0.003578
      0.84578      5.57066      6.65886         0.001037     -0.003224     -0.004572
      0.77324      1.10142      3.07490        -0.189151      0.108478     -0.042469
      0.88040     -1.86729      9.83241        -0.000687      0.001410      0.001441
      0.87956      1.42671      6.69255        -0.000219     -0.001139     -0.003726
      1.47805     -4.92019      9.80412         0.011682      0.003771      0.014905
      1.92772     -1.14818      7.53202        -0.000482      0.002500     -0.002750
      1.94915     -0.51382      4.85102        -0.034371     -0.005976      0.013662
     -2.09022      1.05670     12.22517         0.012661     -0.002839     -0.007546
     -5.85307     -1.32821      7.24034         0.001380     -0.003484      0.000539
     -1.75005      5.95488      7.16894        -0.029939      0.014033      0.014290
      3.38497      1.20157      3.38140        -0.169286     -0.107022      0.003380
      3.69554      0.89682      6.61212        -0.000723     -0.000174      0.004246
      4.54288      3.39131      6.99062         0.001482      0.001808      0.001173
     -4.60341     -1.84005      8.14809        -0.003211      0.011900      0.002198
     -1.87268     -0.24974      8.20129        -0.000798     -0.001921      0.001447
     -1.86761     -0.30549     11.36276        -0.008611      0.002827      0.008265
     -0.66374      5.03098      6.38562        -0.005053      0.016174      0.012385
     -0.60652      1.96169      6.47255        -0.001088      0.005798      0.012254
     -0.56727      1.96822      3.34194        -0.056407      0.038597      0.003071
      0.73085     -1.93574      8.22386         0.000737     -0.009965      0.000029
      0.75634     -1.94234     11.43889         0.000728      0.002133      0.001257
      0.88212     -4.99706      8.30368        -0.054473     -0.028338      0.001028
      2.08081      0.23429      3.39605         0.483546     -0.016248     -0.000164
      4.92836      1.87816      6.46508        -0.012044      0.000245     -0.016959
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26296864 eV

  ML energy  without entropy=     -319.26296864  ML energy(sigma->0) =     -319.26296864

      MLFF:  cpu time      0.0198: real time      0.0244
     LOOP+:  cpu time      0.0198: real time      0.0244
 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:    -14.06894   -14.11595   -13.67666     1.11647    -1.13909    -0.23075
  in kB     -28.01589   -28.10950   -27.23472     2.22326    -2.26829    -0.45950
  external pressure =      -27.79 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.79 kB
  Total+kin.   -28.016     -28.109     -27.235       2.223      -2.268      -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)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662        -0.000696     -0.014071     -0.011102
      0.32492     -4.15455      4.77308        -0.004246     -0.005344     -0.000992
      1.21645     -2.36188      4.80456         0.007104      0.019643     -0.003405
      0.25863     -1.98177      5.16329         0.000164     -0.000737     -0.003827
      1.42944     -2.43931      3.74009         0.003000      0.006002     -0.002953
      1.95580     -2.67757      5.53679        -0.003796     -0.000857      0.000918
     -5.02586     -1.76461      9.71724         0.004145     -0.006076     -0.019672
     -4.20411     -3.37859      7.78882         0.003905     -0.009399      0.000268
     -3.33760     -0.86525      7.87201        -0.000711     -0.003158     -0.001236
     -1.75644      0.13194      9.79171         0.002880      0.001475     -0.001323
     -1.74383      1.34494      2.42577         0.011667     -0.000241      0.004564
     -1.71738      1.12234      7.34569         0.000690     -0.002588     -0.000085
     -1.04263      1.89666      4.89506         0.007303     -0.004634     -0.011813
     -0.78715      3.52100      6.96736         0.005179     -0.015943     -0.003249
     -0.73928     -1.33841      7.78506         0.000156     -0.002396      0.000133
     -0.52657     -1.04451     11.90052         0.002930      0.000035     -0.000890
     -4.46651      1.93464      9.65242         0.000561      0.002475      0.003405
      0.72540     -3.49356      7.69117        -0.003288     -0.010020      0.002270
      0.84578      5.57066      6.65886         0.016646      0.002151     -0.002920
      0.77324      1.10142      3.07490        -0.107614      0.097386     -0.028765
      0.88040     -1.86729      9.83241        -0.001083     -0.001803     -0.000292
      0.87956      1.42671      6.69255        -0.000132      0.003471      0.000297
      1.47805     -4.92019      9.80412        -0.004946     -0.002988     -0.006010
      1.92772     -1.14818      7.53202        -0.002077     -0.002602      0.005438
      1.94915     -0.51382      4.85102         0.007392      0.075450     -0.072243
     -2.09022      1.05670     12.22517        -0.010071      0.004289      0.006397
     -5.85307     -1.32821      7.24034         0.000971     -0.003232     -0.000781
     -1.75005      5.95488      7.16894        -0.008759      0.137674      0.106458
      3.38497      1.20157      3.38140         0.112278      0.110539      0.000072
      3.69554      0.89682      6.61212         0.003336      0.004088     -0.000531
      4.54288      3.39131      6.99062         0.000726      0.000008     -0.002397
     -4.60341     -1.84005      8.14809        -0.004567      0.009072      0.007737
     -1.87268     -0.24974      8.20129        -0.000671     -0.000417     -0.000231
     -1.86761     -0.30549     11.36276        -0.003965     -0.012046     -0.002767
     -0.66374      5.03098      6.38562        -0.034804      0.035163      0.032623
     -0.60652      1.96169      6.47255        -0.001904      0.010604      0.008571
     -0.56727      1.96822      3.34194        -0.035443      0.023410      0.002287
      0.73085     -1.93574      8.22386         0.002207      0.008503     -0.001100
      0.75634     -1.94234     11.43889         0.002123      0.003574      0.002880
      0.88212     -4.99706      8.30368         0.034892      0.019675     -0.001014
      2.09081      0.24429      3.39605         0.004269     -0.477121     -0.009166
      4.92836      1.87816      6.46508        -0.005750      0.000986      0.004445
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26298574 eV

  ML energy  without entropy=     -319.26298574  ML energy(sigma->0) =     -319.26298574

      MLFF:  cpu time      0.0194: real time      0.0378
     LOOP+:  cpu time      0.0194: real time      0.0378
 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:    -14.77203   -14.02578   -13.16066     1.06720    -0.91324    -0.41342
  in kB     -29.41597   -27.92993   -26.20720     2.12515    -1.81856    -0.82326
  external pressure =      -27.85 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.85 kB
  Total+kin.   -29.416     -27.930     -26.207       2.125      -1.819      -0.823
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662         0.004359      0.011584      0.008697
      0.32492     -4.15455      4.77308        -0.002420      0.000687      0.002379
      1.21645     -2.36188      4.80456        -0.007885     -0.017683      0.002486
      0.25863     -1.98177      5.16329        -0.001969      0.001376     -0.003852
      1.42944     -2.43931      3.74009         0.000257     -0.007321      0.003904
      1.95580     -2.67757      5.53679        -0.001963      0.001351      0.001799
     -5.02586     -1.76461      9.71724        -0.003661      0.006377      0.017651
     -4.20411     -3.37859      7.78882        -0.004797      0.011685      0.001861
     -3.33760     -0.86525      7.87201        -0.001944     -0.000910      0.002255
     -1.75644      0.13194      9.79171         0.000520     -0.001006     -0.000415
     -1.74383      1.34494      2.42577        -0.011683      0.000585     -0.002869
     -1.71738      1.12234      7.34569         0.000617      0.001125      0.001023
     -1.04263      1.89666      4.89506        -0.005537      0.004046      0.010354
     -0.78715      3.52100      6.96736        -0.004428      0.016843      0.005229
     -0.73928     -1.33841      7.78506         0.000257      0.001723     -0.000579
     -0.52657     -1.04451     11.90052         0.001002     -0.001406     -0.001298
     -4.46651      1.93464      9.65242         0.002142      0.003728      0.002828
      0.72540     -3.49356      7.69117         0.004644      0.008820     -0.002031
      0.84578      5.57066      6.65886        -0.018072     -0.003352      0.001082
      0.77324      1.10142      3.07490         0.104970     -0.097247      0.028321
      0.88040     -1.86729      9.83241        -0.000655      0.000994      0.001205
      0.87956      1.42671      6.69255         0.000920     -0.002459      0.001165
      1.47805     -4.92019      9.80412         0.007696      0.002823      0.008110
      1.92772     -1.14818      7.53202         0.000785      0.002815     -0.007155
      1.94915     -0.51382      4.85102        -0.008228     -0.073723      0.076747
     -2.09022      1.05670     12.22517         0.010379     -0.004676     -0.007488
     -5.85307     -1.32821      7.24034        -0.000066     -0.000527      0.001538
     -1.75005      5.95488      7.16894         0.012657     -0.139826     -0.111451
      3.38497      1.20157      3.38140        -0.109187     -0.111644      0.001234
      3.69554      0.89682      6.61212        -0.005159     -0.004274     -0.000491
      4.54288      3.39131      6.99062        -0.001543      0.003393     -0.000090
     -4.60341     -1.84005      8.14809         0.001937     -0.007570     -0.011529
     -1.87268     -0.24974      8.20129         0.000053     -0.003104     -0.001456
     -1.86761     -0.30549     11.36276         0.005655      0.007790      0.003463
     -0.66374      5.03098      6.38562         0.030712     -0.032457     -0.033792
     -0.60652      1.96169      6.47255         0.001994     -0.009565     -0.009602
     -0.56727      1.96822      3.34194         0.035605     -0.019903     -0.004512
      0.73085     -1.93574      8.22386        -0.001299     -0.007435      0.001395
      0.75634     -1.94234     11.43889         0.002461      0.000456      0.001191
      0.88212     -4.99706      8.30368        -0.036363     -0.017216      0.001769
      2.09081      0.22429      3.39605        -0.007684      0.476096      0.013589
      4.92836      1.87816      6.46508         0.004920     -0.000993     -0.002665
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26301010 eV

  ML energy  without entropy=     -319.26301010  ML energy(sigma->0) =     -319.26301010

      MLFF:  cpu time      0.0211: real time      0.0215
     LOOP+:  cpu time      0.0211: real time      0.0215
 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:    -14.48711   -14.15739   -13.28204     1.18055    -1.29551    -0.32094
  in kB     -28.84860   -28.19202   -26.44890     2.35086    -2.57979    -0.63909
  external pressure =      -27.83 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.83 kB
  Total+kin.   -28.849     -28.192     -26.449       2.351      -2.580      -0.639
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662         0.003280      0.002979      0.032406
      0.32492     -4.15455      4.77308        -0.001100      0.004578      0.001162
      1.21645     -2.36188      4.80456        -0.020602     -0.051219     -0.001339
      0.25863     -1.98177      5.16329         0.003567      0.006860     -0.003490
      1.42944     -2.43931      3.74009         0.005731      0.007972     -0.001732
      1.95580     -2.67757      5.53679        -0.001973      0.009268      0.000357
     -5.02586     -1.76461      9.71724         0.003062     -0.003904     -0.015095
     -4.20411     -3.37859      7.78882        -0.001644      0.003456     -0.000843
     -3.33760     -0.86525      7.87201         0.000302     -0.000949     -0.001528
     -1.75644      0.13194      9.79171         0.003515      0.001076     -0.002637
     -1.74383      1.34494      2.42577        -0.005055      0.000586     -0.000689
     -1.71738      1.12234      7.34569         0.002433     -0.002094     -0.000197
     -1.04263      1.89666      4.89506        -0.001515     -0.001645      0.004400
     -0.78715      3.52100      6.96736         0.005941     -0.018146      0.000158
     -0.73928     -1.33841      7.78506         0.002594      0.000427     -0.001629
     -0.52657     -1.04451     11.90052         0.003771     -0.001079     -0.001149
     -4.46651      1.93464      9.65242         0.002500      0.004082      0.003464
      0.72540     -3.49356      7.69117         0.001583      0.001211     -0.000390
      0.84578      5.57066      6.65886         0.016447     -0.000566     -0.003191
      0.77324      1.10142      3.07490         0.038614     -0.026359      0.038599
      0.88040     -1.86729      9.83241        -0.000492      0.000092     -0.000837
      0.87956      1.42671      6.69255         0.009222     -0.008073     -0.005084
      1.47805     -4.92019      9.80412         0.002319      0.000018      0.003705
      1.92772     -1.14818      7.53202         0.001582      0.004143     -0.009213
      1.94915     -0.51382      4.85102        -0.011075     -0.062435      0.196970
     -2.09022      1.05670     12.22517         0.000090      0.001624      0.000368
     -5.85307     -1.32821      7.24034        -0.000570     -0.001804     -0.001832
     -1.75005      5.95488      7.16894        -0.009996      0.101877      0.132300
      3.38497      1.20157      3.38140        -0.001754     -0.001102      0.027064
      3.69554      0.89682      6.61212        -0.010939     -0.006392     -0.005642
      4.54288      3.39131      6.99062        -0.001708     -0.000311     -0.001889
     -4.60341     -1.84005      8.14809        -0.002702     -0.000028      0.007159
     -1.87268     -0.24974      8.20129        -0.002150     -0.002132      0.000884
     -1.86761     -0.30549     11.36276        -0.007751     -0.006018      0.001125
     -0.66374      5.03098      6.38562        -0.032160      0.037058      0.027858
     -0.60652      1.96169      6.47255        -0.008787      0.012952     -0.000341
     -0.56727      1.96822      3.34194         0.009759     -0.003195     -0.003481
      0.73085     -1.93574      8.22386        -0.004050     -0.004703      0.004902
      0.75634     -1.94234     11.43889         0.002464      0.003149      0.002918
      0.88212     -4.99706      8.30368        -0.002397     -0.000606     -0.000467
      2.09081      0.23429      3.40605         0.000826     -0.005558     -0.424778
      4.92836      1.87816      6.46508         0.008819      0.004910      0.001674
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26325989 eV

  ML energy  without entropy=     -319.26325989  ML energy(sigma->0) =     -319.26325989

      MLFF:  cpu time      0.0195: real time      0.0342
     LOOP+:  cpu time      0.0195: real time      0.0342
 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:    -14.36890   -13.97295   -13.55430     1.00173    -0.76391    -0.32584
  in kB     -28.61321   -27.82473   -26.99106     1.99477    -1.52120    -0.64886
  external pressure =      -27.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.81 kB
  Total+kin.   -28.613     -27.825     -26.991       1.995      -1.521      -0.649
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662         0.000363     -0.005516     -0.034437
      0.32492     -4.15455      4.77308        -0.005527     -0.009185      0.000223
      1.21645     -2.36188      4.80456         0.019624      0.052622      0.000323
      0.25863     -1.98177      5.16329        -0.005153     -0.006039     -0.004171
      1.42944     -2.43931      3.74009        -0.002371     -0.009070      0.002784
      1.95580     -2.67757      5.53679        -0.003791     -0.008482      0.002281
     -5.02586     -1.76461      9.71724        -0.002587      0.004236      0.013078
     -4.20411     -3.37859      7.78882         0.000685     -0.001053      0.002956
     -3.33760     -0.86525      7.87201        -0.002955     -0.003106      0.002549
     -1.75644      0.13194      9.79171        -0.000104     -0.000606      0.000883
     -1.74383      1.34494      2.42577         0.004929     -0.000237      0.002350
     -1.71738      1.12234      7.34569        -0.001112      0.000627      0.001140
     -1.04263      1.89666      4.89506         0.003238      0.001065     -0.005776
     -0.78715      3.52100      6.96736        -0.005176      0.019009      0.001828
     -0.73928     -1.33841      7.78506        -0.002142     -0.001060      0.001169
     -0.52657     -1.04451     11.90052         0.000173     -0.000297     -0.001041
     -4.46651      1.93464      9.65242         0.000193      0.002120      0.002742
      0.72540     -3.49356      7.69117        -0.000152     -0.002285      0.000585
      0.84578      5.57066      6.65886        -0.017832     -0.000652      0.001315
      0.77324      1.10142      3.07490        -0.036715      0.024846     -0.037392
      0.88040     -1.86729      9.83241        -0.001238     -0.000874      0.001734
      0.87956      1.42671      6.69255        -0.008312      0.008972      0.006484
      1.47805     -4.92019      9.80412         0.000490     -0.000151     -0.001523
      1.92772     -1.14818      7.53202        -0.002834     -0.003859      0.007461
      1.94915     -0.51382      4.85102         0.009199      0.057954     -0.184237
     -2.09022      1.05670     12.22517         0.000330     -0.002015     -0.001522
     -5.85307     -1.32821      7.24034         0.001469     -0.001938      0.002591
     -1.75005      5.95488      7.16894         0.013905     -0.105722     -0.135447
      3.38497      1.20157      3.38140        -0.001364     -0.003170     -0.025590
      3.69554      0.89682      6.61212         0.008972      0.006120      0.004570
      4.54288      3.39131      6.99062         0.000870      0.003697     -0.000587
     -4.60341     -1.84005      8.14809         0.000082      0.001479     -0.010956
     -1.87268     -0.24974      8.20129         0.001525     -0.001388     -0.002568
     -1.86761     -0.30549     11.36276         0.009426      0.001790     -0.000403
     -0.66374      5.03098      6.38562         0.027922     -0.034331     -0.028653
     -0.60652      1.96169      6.47255         0.008794     -0.011849     -0.000726
     -0.56727      1.96822      3.34194        -0.009224      0.006627      0.001271
      0.73085     -1.93574      8.22386         0.004894      0.005656     -0.004556
      0.75634     -1.94234     11.43889         0.002122      0.000877      0.001143
      0.88212     -4.99706      8.30368         0.000550      0.002929      0.001236
      2.09081      0.23429      3.38605        -0.001618      0.017126      0.416830
      4.92836      1.87816      6.46508        -0.009546     -0.004866      0.000059
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26329434 eV

  ML energy  without entropy=     -319.26329434  ML energy(sigma->0) =     -319.26329434

      MLFF:  cpu time      0.0242: real time      0.0445
     LOOP+:  cpu time      0.0242: real time      0.0446
 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:    -14.48054   -14.27124   -13.25119     0.82499    -1.07387    -0.15086
  in kB     -28.83552   -28.41873   -26.38747     1.64283    -2.13842    -0.30041
  external pressure =      -27.88 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.88 kB
  Total+kin.   -28.836     -28.419     -26.387       1.643      -2.138      -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)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662         0.042910      0.022056      0.002719
      0.32492     -4.15455      4.77308        -0.003031     -0.002333      0.000553
      1.21645     -2.36188      4.80456         0.001579      0.004666      0.001066
      0.25863     -1.98177      5.16329        -0.001279     -0.000283     -0.004086
      1.42944     -2.43931      3.74009         0.001574     -0.000597      0.000456
      1.95580     -2.67757      5.53679        -0.002841     -0.000324      0.001149
     -5.02586     -1.76461      9.71724         0.000562     -0.002158     -0.003372
     -4.20411     -3.37859      7.78882        -0.008185     -0.016444     -0.002728
     -3.33760     -0.86525      7.87201        -0.002491     -0.004237      0.000373
     -1.75644      0.13194      9.79171         0.001345      0.000710     -0.001069
     -1.74383      1.34494      2.42577         0.163373     -0.058572      0.092011
     -1.71738      1.12234      7.34569        -0.000645     -0.000512     -0.001076
     -1.04263      1.89666      4.89506        -0.004528     -0.002291     -0.022066
     -0.78715      3.52100      6.96736        -0.001200      0.000651     -0.001045
     -0.73928     -1.33841      7.78506        -0.001422     -0.000870     -0.000269
     -0.52657     -1.04451     11.90052         0.000438      0.001834     -0.000770
     -4.46651      1.93464      9.65242         0.001587      0.003059      0.003277
      0.72540     -3.49356      7.69117         0.002619     -0.005987      0.005161
      0.84578      5.57066      6.65886        -0.001332      0.000019     -0.001089
      0.77324      1.10142      3.07490        -0.015869      0.005056     -0.004917
      0.88040     -1.86729      9.83241        -0.000256      0.000126     -0.002376
      0.87956      1.42671      6.69255        -0.014286      0.003241     -0.001902
      1.47805     -4.92019      9.80412         0.053440      0.003981     -0.054219
      1.92772     -1.14818      7.53202        -0.007180     -0.008835      0.003006
      1.94915     -0.51382      4.85102        -0.007867     -0.005201     -0.008718
     -2.09022      1.05670     12.22517        -0.000648      0.002623      0.004423
     -5.85307     -1.32821      7.24034         0.006534      0.001520      0.002167
     -1.75005      5.95488      7.16894        -0.000443      0.002471     -0.000186
      3.38497      1.20157      3.38140         0.004108      0.000990      0.000310
      3.69554      0.89682      6.61212         0.209132      0.139074     -0.023682
      4.54288      3.39131      6.99062         0.042644     -0.035807     -0.013814
     -4.60341     -1.84005      8.14809        -0.004687      0.013363     -0.000666
     -1.87268     -0.24974      8.20129         0.000799     -0.001724     -0.000259
     -1.86761     -0.30549     11.36276         0.002943     -0.005732     -0.000608
     -0.66374      5.03098      6.38562        -0.000924      0.001459      0.001380
     -0.60652      1.96169      6.47255         0.009272     -0.001812      0.010917
     -0.56727      1.96822      3.34194         0.050247      0.014684      0.039300
      0.73085     -1.93574      8.22386         0.003748      0.006728     -0.001673
      0.75634     -1.94234     11.43889        -0.001419     -0.009021      0.004465
      0.88212     -4.99706      8.30368        -0.011783     -0.000958     -0.010251
      2.09081      0.23429      3.39605         0.010709     -0.006919      0.008543
      4.93836      1.87816      6.46508        -0.517247     -0.057696     -0.020435
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26279058 eV

  ML energy  without entropy=     -319.26279058  ML energy(sigma->0) =     -319.26279058

      MLFF:  cpu time      0.0299: real time      0.0304
     LOOP+:  cpu time      0.0299: real time      0.0304
 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:    -14.36343   -13.86033   -13.59113     1.36427    -0.98876    -0.48698
  in kB     -28.60230   -27.60047   -27.06441     2.71670    -1.96894    -0.96974
  external pressure =      -27.76 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.76 kB
  Total+kin.   -28.602     -27.600     -27.064       2.717      -1.969      -0.970
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662        -0.039909     -0.025102     -0.005131
      0.32492     -4.15455      4.77308        -0.003618     -0.002307      0.000827
      1.21645     -2.36188      4.80456        -0.002337     -0.002636     -0.002240
      0.25863     -1.98177      5.16329        -0.000500      0.000924     -0.003516
      1.42944     -2.43931      3.74009         0.001789     -0.000466      0.000509
      1.95580     -2.67757      5.53679        -0.002917      0.000840      0.001637
     -5.02586     -1.76461      9.71724        -0.000141      0.002279      0.001123
     -4.20411     -3.37859      7.78882         0.007196      0.018591      0.004821
     -3.33760     -0.86525      7.87201        -0.000160      0.000158      0.000633
     -1.75644      0.13194      9.79171         0.002073     -0.000233     -0.000690
     -1.74383      1.34494      2.42577        -0.156780      0.055300     -0.084400
     -1.71738      1.12234      7.34569         0.001973     -0.000960      0.002002
     -1.04263      1.89666      4.89506         0.006275      0.001691      0.020522
     -0.78715      3.52100      6.96736         0.001994      0.000129      0.003001
     -0.73928     -1.33841      7.78506         0.001869      0.000236     -0.000192
     -0.52657     -1.04451     11.90052         0.003462     -0.003142     -0.001420
     -4.46651      1.93464      9.65242         0.001132      0.003174      0.002923
      0.72540     -3.49356      7.69117        -0.001237      0.004868     -0.004965
      0.84578      5.57066      6.65886         0.000077     -0.001271     -0.000789
      0.77324      1.10142      3.07490         0.017086     -0.006006      0.005414
      0.88040     -1.86729      9.83241        -0.001455     -0.000900      0.003219
      0.87956      1.42671      6.69255         0.015277     -0.002276      0.003397
      1.47805     -4.92019      9.80412        -0.051436     -0.004249      0.056424
      1.92772     -1.14818      7.53202         0.005945      0.009143     -0.004733
      1.94915     -0.51382      4.85102         0.007210      0.007018      0.011287
     -2.09022      1.05670     12.22517         0.001039     -0.003017     -0.005595
     -5.85307     -1.32821      7.24034        -0.005589     -0.005253     -0.001403
     -1.75005      5.95488      7.16894         0.003483      0.000035      0.001516
      3.38497      1.20157      3.38140        -0.006001     -0.004195      0.001085
      3.69554      0.89682      6.61212        -0.219753     -0.148384      0.024137
      4.54288      3.39131      6.99062        -0.043028      0.038463      0.011175
     -4.60341     -1.84005      8.14809         0.002007     -0.011764     -0.003103
     -1.87268     -0.24974      8.20129        -0.001427     -0.001791     -0.001422
     -1.86761     -0.30549     11.36276        -0.001268      0.001479      0.001328
     -0.66374      5.03098      6.38562        -0.003489      0.001602     -0.002085
     -0.60652      1.96169      6.47255        -0.009259      0.002917     -0.011913
     -0.56727      1.96822      3.34194        -0.049440     -0.011189     -0.041063
      0.73085     -1.93574      8.22386        -0.002891     -0.005727      0.001997
      0.75634     -1.94234     11.43889         0.006026      0.012992     -0.000367
      0.88212     -4.99706      8.30368         0.010068      0.003355      0.011007
      2.09081      0.23429      3.39605        -0.012487      0.003751     -0.009822
      4.91836      1.87816      6.46508         0.519141      0.071920      0.014865
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26278983 eV

  ML energy  without entropy=     -319.26278983  ML energy(sigma->0) =     -319.26278983

      MLFF:  cpu time      0.0251: real time      0.0700
     LOOP+:  cpu time      0.0251: real time      0.0700
 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:    -14.67890   -13.85537   -13.41667     0.87956    -0.90929    -0.36002
  in kB     -29.23052   -27.59059   -26.71699     1.75150    -1.81070    -0.71693
  external pressure =      -27.85 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.85 kB
  Total+kin.   -29.231     -27.591     -26.717       1.751      -1.811      -0.717
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662         0.030048      0.010981      0.000201
      0.32492     -4.15455      4.77308        -0.003400     -0.002150      0.000536
      1.21645     -2.36188      4.80456         0.000948      0.004463      0.000055
      0.25863     -1.98177      5.16329        -0.001097      0.000092     -0.004173
      1.42944     -2.43931      3.74009         0.001614     -0.000366      0.000427
      1.95580     -2.67757      5.53679        -0.002795      0.000033      0.001172
     -5.02586     -1.76461      9.71724        -0.000990     -0.000153     -0.004506
     -4.20411     -3.37859      7.78882        -0.000719      0.009416     -0.000536
     -3.33760     -0.86525      7.87201        -0.003898     -0.003266     -0.000028
     -1.75644      0.13194      9.79171         0.003614     -0.001808      0.000619
     -1.74383      1.34494      2.42577        -0.052055      0.054073     -0.035730
     -1.71738      1.12234      7.34569         0.000159     -0.000865      0.001109
     -1.04263      1.89666      4.89506         0.001390      0.002015      0.005163
     -0.78715      3.52100      6.96736         0.000157      0.001018      0.000989
     -0.73928     -1.33841      7.78506         0.000985     -0.002130      0.003012
     -0.52657     -1.04451     11.90052         0.012716     -0.016505     -0.001447
     -4.46651      1.93464      9.65242         0.001345      0.002959      0.003089
      0.72540     -3.49356      7.69117        -0.000117      0.000975      0.001634
      0.84578      5.57066      6.65886         0.002260     -0.001252     -0.001470
      0.77324      1.10142      3.07490         0.005273     -0.000806      0.000669
      0.88040     -1.86729      9.83241        -0.002101     -0.011640      0.021219
      0.87956      1.42671      6.69255        -0.009786      0.004092      0.001279
      1.47805     -4.92019      9.80412         0.006032      0.032234     -0.005631
      1.92772     -1.14818      7.53202        -0.007413     -0.006800      0.004907
      1.94915     -0.51382      4.85102        -0.004962     -0.004964     -0.004423
     -2.09022      1.05670     12.22517         0.000998     -0.000626      0.001479
     -5.85307     -1.32821      7.24034        -0.013032     -0.014164     -0.005655
     -1.75005      5.95488      7.16894         0.002003      0.000246     -0.000746
      3.38497      1.20157      3.38140         0.001475      0.000067     -0.000844
      3.69554      0.89682      6.61212         0.138988      0.144935     -0.019290
      4.54288      3.39131      6.99062        -0.043041      0.191720      0.055542
     -4.60341     -1.84005      8.14809         0.011323      0.001276      0.006928
     -1.87268     -0.24974      8.20129        -0.000440     -0.000303     -0.001807
     -1.86761     -0.30549     11.36276        -0.010044      0.005299     -0.000972
     -0.66374      5.03098      6.38562        -0.002643      0.002231      0.001561
     -0.60652      1.96169      6.47255         0.003008     -0.001688     -0.001902
     -0.56727      1.96822      3.34194        -0.006877     -0.009314     -0.006761
      0.73085     -1.93574      8.22386         0.003151      0.004804     -0.016928
      0.75634     -1.94234     11.43889         0.003622      0.077084     -0.006522
      0.88212     -4.99706      8.30368        -0.004875     -0.002875     -0.001905
      2.09081      0.23429      3.39605        -0.001159     -0.000567      0.004260
      4.92836      1.88816      6.46508        -0.059664     -0.467772      0.005425
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26305060 eV

  ML energy  without entropy=     -319.26305060  ML energy(sigma->0) =     -319.26305060

      MLFF:  cpu time      0.0195: real time      0.0445
     LOOP+:  cpu time      0.0195: real time      0.0445
 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:    -14.16400   -14.27402   -13.43091     1.30295    -1.14198    -0.28553
  in kB     -28.20517   -28.42426   -26.74536     2.59461    -2.27407    -0.56858
  external pressure =      -27.79 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.79 kB
  Total+kin.   -28.205     -28.424     -26.745       2.595      -2.274      -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)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662        -0.026737     -0.013607     -0.002604
      0.32492     -4.15455      4.77308        -0.003250     -0.002490      0.000848
      1.21645     -2.36188      4.80456        -0.001690     -0.002394     -0.001221
      0.25863     -1.98177      5.16329        -0.000692      0.000539     -0.003438
      1.42944     -2.43931      3.74009         0.001748     -0.000700      0.000533
      1.95580     -2.67757      5.53679        -0.002968      0.000465      0.001604
     -5.02586     -1.76461      9.71724         0.001353      0.000238      0.002171
     -4.20411     -3.37859      7.78882        -0.000265     -0.007032      0.002634
     -3.33760     -0.86525      7.87201         0.001211     -0.000811      0.001026
     -1.75644      0.13194      9.79171        -0.000174      0.002255     -0.002355
     -1.74383      1.34494      2.42577         0.052299     -0.053035      0.037781
     -1.71738      1.12234      7.34569         0.001141     -0.000619     -0.000154
     -1.04263      1.89666      4.89506         0.000347     -0.002566     -0.006540
     -0.78715      3.52100      6.96736         0.000626     -0.000206      0.000987
     -0.73928     -1.33841      7.78506        -0.000530      0.001472     -0.003426
     -0.52657     -1.04451     11.90052        -0.008698      0.015033     -0.000760
     -4.46651      1.93464      9.65242         0.001372      0.003276      0.003105
      0.72540     -3.49356      7.69117         0.001496     -0.002053     -0.001433
      0.84578      5.57066      6.65886        -0.003470     -0.000001     -0.000406
      0.77324      1.10142      3.07490        -0.003907     -0.000184     -0.000146
      0.88040     -1.86729      9.83241         0.000353      0.010733     -0.020042
      0.87956      1.42671      6.69255         0.010620     -0.003095      0.000250
      1.47805     -4.92019      9.80412        -0.003851     -0.032501      0.009375
      1.92772     -1.14818      7.53202         0.006120      0.007031     -0.006569
      1.94915     -0.51382      4.85102         0.004282      0.006714      0.006950
     -2.09022      1.05670     12.22517        -0.000578      0.000204     -0.002691
     -5.85307     -1.32821      7.24034         0.013781      0.010294      0.006334
     -1.75005      5.95488      7.16894         0.001053      0.002226      0.002050
      3.38497      1.20157      3.38140        -0.003359     -0.003270      0.002214
      3.69554      0.89682      6.61212        -0.147534     -0.148070      0.019184
      4.54288      3.39131      6.99062         0.038743     -0.176427     -0.053393
     -4.60341     -1.84005      8.14809        -0.013807      0.000227     -0.010600
     -1.87268     -0.24974      8.20129        -0.000182     -0.003199      0.000110
     -1.86761     -0.30549     11.36276         0.011599     -0.009463      0.001678
     -0.66374      5.03098      6.38562        -0.001783      0.000826     -0.002248
     -0.60652      1.96169      6.47255        -0.002945      0.002764      0.000834
     -0.56727      1.96822      3.34194         0.007332      0.012689      0.004535
      0.73085     -1.93574      8.22386        -0.002278     -0.003781      0.017079
      0.75634     -1.94234     11.43889         0.000888     -0.072252      0.010579
      0.88212     -4.99706      8.30368         0.003135      0.005245      0.002723
      2.09081      0.23429      3.39605        -0.000698     -0.002546     -0.005516
      4.92836      1.86816      6.46508         0.069899      0.458072     -0.011043
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26308281 eV

  ML energy  without entropy=     -319.26308281  ML energy(sigma->0) =     -319.26308281

      MLFF:  cpu time      0.0208: real time      0.0218
     LOOP+:  cpu time      0.0208: real time      0.0218
 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:    -14.25606   -13.95616   -13.70339     1.03854    -1.03001    -0.13693
  in kB     -28.38850   -27.79131   -27.28795     2.06807    -2.05108    -0.27267
  external pressure =      -27.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.82 kB
  Total+kin.   -28.389     -27.791     -27.288       2.068      -2.051      -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)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662        -0.000031     -0.003426     -0.003052
      0.32492     -4.15455      4.77308        -0.002832     -0.002580      0.002510
      1.21645     -2.36188      4.80456        -0.000002      0.001079      0.000022
      0.25863     -1.98177      5.16329        -0.000772      0.000221     -0.003644
      1.42944     -2.43931      3.74009         0.001634     -0.000472      0.000480
      1.95580     -2.67757      5.53679        -0.002797      0.000282      0.001331
     -5.02586     -1.76461      9.71724        -0.000248     -0.001981     -0.003053
     -4.20411     -3.37859      7.78882        -0.007493     -0.011042      0.000206
     -3.33760     -0.86525      7.87201        -0.002594     -0.003477      0.000266
     -1.75644      0.13194      9.79171         0.002402     -0.000622     -0.002968
     -1.74383      1.34494      2.42577         0.088715     -0.037655      0.089584
     -1.71738      1.12234      7.34569         0.001131      0.000176     -0.001750
     -1.04263      1.89666      4.89506        -0.002686     -0.001120     -0.011591
     -0.78715      3.52100      6.96736         0.000439     -0.001397     -0.001140
     -0.73928     -1.33841      7.78506        -0.001535      0.002642     -0.000759
     -0.52657     -1.04451     11.90052         0.006608     -0.007854     -0.001781
     -4.46651      1.93464      9.65242         0.001032      0.003237      0.002257
      0.72540     -3.49356      7.69117        -0.003116      0.014280     -0.013079
      0.84578      5.57066      6.65886        -0.001006     -0.004028     -0.002665
      0.77324      1.10142      3.07490        -0.014275      0.003027     -0.002297
      0.88040     -1.86729      9.83241        -0.002682      0.001233      0.008606
      0.87956      1.42671      6.69255        -0.000161      0.001181     -0.000490
      1.47805     -4.92019      9.80412        -0.052192     -0.006516      0.182438
      1.92772     -1.14818      7.53202         0.001084      0.003478     -0.001677
      1.94915     -0.51382      4.85102        -0.001869      0.000752      0.003876
     -2.09022      1.05670     12.22517         0.004697     -0.009190     -0.017700
     -5.85307     -1.32821      7.24034        -0.001976     -0.006748      0.000180
     -1.75005      5.95488      7.16894        -0.001209     -0.000412     -0.000510
      3.38497      1.20157      3.38140        -0.020963     -0.010319     -0.009628
      3.69554      0.89682      6.61212        -0.023944     -0.017674      0.036392
      4.54288      3.39131      6.99062        -0.012802      0.053095      0.049057
     -4.60341     -1.84005      8.14809         0.000829      0.009920     -0.000167
     -1.87268     -0.24974      8.20129         0.000649     -0.002679      0.000255
     -1.86761     -0.30549     11.36276        -0.003917      0.008805      0.007918
     -0.66374      5.03098      6.38562        -0.001252      0.003830      0.001785
     -0.60652      1.96169      6.47255         0.001404      0.001046      0.008282
     -0.56727      1.96822      3.34194         0.038375      0.009634      0.021733
      0.73085     -1.93574      8.22386         0.001024     -0.014801      0.000968
      0.75634     -1.94234     11.43889         0.003876      0.014296     -0.007656
      0.88212     -4.99706      8.30368         0.014592      0.001882      0.074838
      2.09081      0.23429      3.39605         0.016905      0.001953      0.000217
      4.92836      1.87816      6.47508        -0.023042      0.007944     -0.407593
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26333582 eV

  ML energy  without entropy=     -319.26333582  ML energy(sigma->0) =     -319.26333582

      MLFF:  cpu time      0.0193: real time      0.0386
     LOOP+:  cpu time      0.0193: real time      0.0386
 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:    -14.59150   -14.18540   -13.13022     1.14124    -1.02981    -0.51210
  in kB     -29.05647   -28.24778   -26.14657     2.27257    -2.05070    -1.01975
  external pressure =      -27.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.82 kB
  Total+kin.   -29.056     -28.248     -26.147       2.273      -2.051      -1.020
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662         0.003795      0.000953      0.000655
      0.32492     -4.15455      4.77308        -0.003824     -0.002055     -0.001154
      1.21645     -2.36188      4.80456        -0.000729      0.001018     -0.001184
      0.25863     -1.98177      5.16329        -0.001025      0.000400     -0.003961
      1.42944     -2.43931      3.74009         0.001724     -0.000602      0.000473
      1.95580     -2.67757      5.53679        -0.002971      0.000205      0.001461
     -5.02586     -1.76461      9.71724         0.000631      0.002062      0.000767
     -4.20411     -3.37859      7.78882         0.006552      0.013348      0.001927
     -3.33760     -0.86525      7.87201        -0.000049     -0.000586      0.000739
     -1.75644      0.13194      9.79171         0.001009      0.001107      0.001244
     -1.74383      1.34494      2.42577        -0.085190      0.036621     -0.086945
     -1.71738      1.12234      7.34569         0.000164     -0.001651      0.002691
     -1.04263      1.89666      4.89506         0.004416      0.000554      0.010137
     -0.78715      3.52100      6.96736         0.000334      0.002204      0.003105
     -0.73928     -1.33841      7.78506         0.001975     -0.003341      0.000321
     -0.52657     -1.04451     11.90052        -0.002733      0.006589     -0.000406
     -4.46651      1.93464      9.65242         0.001686      0.002994      0.003944
      0.72540     -3.49356      7.69117         0.004547     -0.015605      0.013441
      0.84578      5.57066      6.65886        -0.000248      0.002827      0.000808
      0.77324      1.10142      3.07490         0.015638     -0.004001      0.002814
      0.88040     -1.86729      9.83241         0.000969     -0.002083     -0.007763
      0.87956      1.42671      6.69255         0.000858     -0.000146      0.002005
      1.47805     -4.92019      9.80412         0.059924      0.007203     -0.193788
      1.92772     -1.14818      7.53202        -0.002431     -0.003357      0.000030
      1.94915     -0.51382      4.85102         0.001135      0.000951     -0.001472
     -2.09022      1.05670     12.22517        -0.004359      0.008891      0.016706
     -5.85307     -1.32821      7.24034         0.002928      0.003053      0.000580
     -1.75005      5.95488      7.16894         0.004283      0.002923      0.001827
      3.38497      1.20157      3.38140         0.019414      0.007275      0.011094
      3.69554      0.89682      6.61212         0.023486      0.018501     -0.037916
      4.54288      3.39131      6.99062         0.011913     -0.049303     -0.052139
     -4.60341     -1.84005      8.14809        -0.003474     -0.008379     -0.003601
     -1.87268     -0.24974      8.20129        -0.001270     -0.000835     -0.001937
     -1.86761     -0.30549     11.36276         0.005611     -0.013164     -0.007279
     -0.66374      5.03098      6.38562        -0.003169     -0.000782     -0.002485
     -0.60652      1.96169      6.47255        -0.001298      0.000018     -0.009320
     -0.56727      1.96822      3.34194        -0.037691     -0.006212     -0.023958
      0.73085     -1.93574      8.22386        -0.000130      0.016052     -0.000704
      0.75634     -1.94234     11.43889         0.000710     -0.010334      0.011793
      0.88212     -4.99706      8.30368        -0.016419      0.000465     -0.074881
      2.09081      0.23429      3.39605        -0.018844     -0.005157     -0.001398
      4.92836      1.87816      6.45508         0.012154     -0.008620      0.423726
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26327030 eV

  ML energy  without entropy=     -319.26327030  ML energy(sigma->0) =     -319.26327030

      MLFF:  cpu time      0.0210: real time      0.0214
     LOOP+:  cpu time      0.0210: real time      0.0214
 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   -33.397199   -1.841907    0.960725    0.011576   -0.094398   -0.049129    0.122224    0.224229    0.032797    0.009482    0.153942    0.078163    0.048842    0.005846    0.044272   -0.045510   -0.011436   -0.005780   -0.038910    0.164391   -0.093630   -0.142039    0.041431   -0.221263   -0.231873   -0.074034    0.016853   -0.131502    0.021866    0.246620   -1.405824   -0.196190   -0.634033   -0.985396   -0.220721    0.383305   -0.775206    0.225401   -1.123172   -0.591972    1.019973    0.119585   -0.285540   -0.241186    0.284443    0.008289   -0.095936    0.069198   -0.008073   -0.013606    0.022071    0.036458   -0.372475    0.235350    0.056504    0.164344    0.054871   -0.002952    0.020829   -0.264910    0.004218   -0.253802    0.381078    9.110815   -7.355983   -1.261948   -0.785791   -0.556537    1.198303    1.724194    1.224371   -1.008223    1.784099    0.325515    0.577187   -0.078575   -0.009097    0.165744   -0.025860   -0.127236    0.020846    0.062977    0.082415   -0.106711    0.195795    0.022270    0.379803   16.701239    6.500759    1.144941   -0.366632   -1.712453   -0.206216    0.108168    0.020069    0.087749    0.834007    0.317661   -0.591114    0.052014   -0.004763   -0.146288    0.015973   -0.715141    0.052492    3.791800   -1.998174    0.345370    0.776371    0.026779    1.304907    0.387113    1.429679   -1.049921   -0.000568    0.858218   -0.350393    0.040468    0.458626   -1.048468   -0.724340   -0.252743    0.145747    4.141131    2.839206   -0.191225
  1Y    -1.839292  -31.284577    4.220976   -0.122905   -0.254492    0.044020    0.391533    1.014284    0.160378   -0.002658    0.063449    0.123088    0.007098   -0.059185   -0.016037    0.080578    0.224646    0.204917    0.048555   -0.132040    0.065830   -0.042008   -0.126941    0.133271   -0.035845    0.062948   -0.019669   -0.077542    0.123921   -0.004639   -0.707648   -0.019293   -0.209186    1.053965    0.395452   -0.468505    0.618284   -0.165390    0.817971    0.471729   -0.815871   -0.118111   -1.365801    0.343748    0.118506   -0.048038   -0.098529    0.135728   -0.057155   -0.043275    0.012498   -0.425263   -1.273960    0.275378   -0.021136   -0.174309   -0.017707   -0.262059    0.416052   -0.158959   -0.432897   -0.417879    1.426759   -7.365239    8.742213    1.120783   -0.365138   -0.335702    0.670895    1.296337   12.224182   -7.964910    0.387891    3.172912    2.971130   -0.007472   -0.150888    0.037514   -0.025437   -0.073048    0.129420    0.122805   -0.089082   -0.460596    0.103678    0.249739    0.160066    6.393380    4.229488    0.479876   -0.257449   -0.646938    0.071316   -0.013574    0.128603   -0.108718    0.372294   -0.839125    0.199616    0.031978    0.112622   -0.039653   -0.166745    0.653529    0.052476   -3.064524    1.311742   -0.220113    0.273803    0.028812   -0.396822    2.656952    2.201425   -2.282852    0.151249    0.564131   -0.710472    0.103391    0.789847   -0.641104   -0.217757   -1.282717    0.424602    2.358080    1.229492   -0.218959
  1Z     0.960395    4.217272  -21.483120   -0.282689   -0.527246    0.003227    1.275072    3.313343   -0.152502   -0.263380   -0.326122    0.041708   -0.119595   -0.429775   -0.053283   -0.093101   -0.549634   -0.112505    0.012688   -0.051602   -0.102224   -0.109873    0.173645   -0.050992    0.110724    0.010515   -0.019799    0.147682   -0.072059   -0.109486   -0.168237    0.011858   -0.040220    0.167634   -0.105892    0.005082    0.062349    0.060847    0.348380    0.122151   -0.262824   -0.082557    1.116849   -0.014320    0.007101    0.077627   -0.044046   -0.132697    0.018692    0.037292   -0.059781    0.482352    1.259770   -0.035838    0.177366   -0.095909   -0.105506   -0.749914    0.668996   -0.529811    0.274445    0.267674   -0.946583   -1.010762    0.921358    1.759642   -0.170978    0.056697    0.270173   -0.924317   -7.563494    7.358113    0.406378    1.776047    8.588310    0.217301    0.132753   -0.084379   -0.047989   -0.005847   -0.147966    0.213518   -0.284515   -0.920728    0.895876    0.755955   -0.396609    0.853952    0.408853    1.436058   -0.056813   -0.021610   -0.096179    0.025468   -0.050259    0.101282   -0.606028    0.234936    0.049063   -0.163579    0.034277    0.125478   -0.398397    0.561626    0.493989   -0.353289    0.228161   -0.269937    0.858998   -0.508952    0.017949   -2.217679   -2.357600    1.458671   -0.045051    0.012580    0.594132   -0.852851   -1.022846    0.117522   -0.235488   -0.990153    3.342193    0.392498    0.140251   -0.185370
  2X     0.011570   -0.122928   -0.282698  -59.920534  -55.078842   -1.145083    1.716266   -2.552037    0.002231   -0.715304   -0.847546    0.108941    0.411401    0.581918    0.038604    0.369148    1.162201   -0.181983    0.003493   -0.140064    0.044975    0.022814    0.030393    0.007730    0.179203   -0.042087   -0.064041    0.210475    0.069036    0.032307    0.009061    0.004307   -0.018004   -0.014780    0.071293    0.021006   -0.049644    0.005908    0.145132   -0.205883   -0.085865    0.202207   -0.052848    0.042613   -0.008149   -0.084304    0.119822   -0.044766   57.948602   56.072156    1.259938    0.170410    0.160900   -0.142359    0.115300    0.072010   -0.026036   -0.006041    0.039452   -0.000898   -0.007446   -0.015533   -0.054493   -0.125481    0.089733    0.089475    0.003942    0.004925   -0.120804   -0.057024   -0.068812    0.023874   -0.068137    0.993059   -0.039723    0.171142    0.035821   -0.025620   -0.038186   -0.040689   -0.031821   -0.053452   -0.131052    0.046382    0.128265    0.076780    0.030031    0.019505    0.030593    0.027283    0.007268    0.007758    0.006581   -0.077998   -0.017061   -0.009686   -0.132637   -0.248184   -0.121626   -0.057774   -0.270214    0.168900    0.038713    0.121899   -0.157083    0.251838   -0.025614   -0.286784    0.028113    0.016287   -0.076168    0.065244    0.130582    0.176791    0.064396   -0.050759    0.021684   -0.234653   -0.103347    0.112728   -0.073394   -0.091344    0.221387    0.029353   -0.007472    0.049640
  2Y    -0.094407   -0.254530   -0.527245  -55.076122  -57.092000   -0.504395   -3.306763   -4.393969   -0.187759    0.783105    1.535774    0.021800    0.264768    0.931676   -0.173889   -0.079102    0.369202    0.178402    0.018671   -0.024486    0.026717    0.048021   -0.037162   -0.040340    0.074823    0.162582    0.020348    0.226151   -0.015658   -0.068049    0.024791    0.006366   -0.011983   -0.114323    0.234285    0.167118   -0.054051    0.047584    0.043038   -0.320050   -0.113180    0.251612    0.035140   -0.208320   -0.158356    0.030712    0.013722    0.006417   56.360563   56.219354    1.320913    0.029447    0.030019   -0.428430   -0.041758   -0.022271    0.000946    0.003246    0.094776   -0.095662   -0.018426   -0.008083   -0.096096   -0.056123    0.123553    0.099468   -0.026119    0.032789   -0.110637   -0.044765   -0.173809    0.064268    1.124476    2.512849   -0.096822   -0.092676    0.235484   -0.102356   -0.002518   -0.024581   -0.009194   -0.061522   -0.093277   -0.010409    0.112525    0.230177   -0.227754    0.070949    0.059281    0.070828   -0.009889   -0.005401    0.011588   -0.035354   -0.015474   -0.002409   -0.170809    0.003942    0.190731    0.017591   -0.104456   -0.093361    0.245125    0.055645   -0.239809    0.263043   -0.140145   -0.288117   -0.029426    0.036245    0.021121    0.046680    0.334805    0.161286   -0.021066    0.046742    0.070408   -0.043713   -0.305513    0.084191   -0.079530   -0.301578    0.688123   -0.001316    0.017041   -0.026248
  2Z    -0.049130    0.044009    0.003222   -1.144848   -0.503052   -3.395060   -0.212578   -0.613864    3.221019    0.267565    0.538414    0.082324   -0.581460   -1.507210   -0.621457    0.228222    1.041478   -0.037929    0.001993   -0.018333    0.001972    0.013214   -0.015869   -0.028351    0.036251   -0.035310    0.015488    0.024069   -0.054531    0.131640   -0.000394    0.008928   -0.026856    0.210516   -0.166097   -0.123474    0.029464   -0.002565   -0.072426    0.022678    0.077069   -0.049549    0.103989   -0.141129    0.025421   -0.048948    0.057577    0.009601    1.393291    1.379734    1.002567   -0.106707   -0.060892   -0.085478    0.051895    0.105821    0.046591    0.012116   -0.017662   -0.000156   -0.007456   -0.046782   -0.150568    0.067643   -0.024197    0.004789   -0.042112    0.059190   -0.217280   -0.045184   -0.062706    0.097365    0.078711    0.108907   -0.450302   -0.056743    0.143420    0.011915   -0.014816   -0.033507   -0.002436   -0.032897   -0.081049    0.082884    0.136240    0.121292    0.000449    0.020770    0.017382   -0.037071   -0.000217   -0.012630   -0.057833   -0.005643    0.081008    0.012436   -0.092532    0.162179   -0.151825    0.041456   -0.230267   -0.124307   -0.070265   -0.122541    0.021792   -0.153521   -0.001649    0.116958   -0.074956    0.014256    0.077519    0.045372    0.380523   -0.031467    0.062720   -0.005144    0.071359    0.058212   -0.400025    0.396365   -0.152259   -0.168556    0.046919   -0.013723   -0.015621    0.183229
  3X     0.122308    0.391535    1.275138    1.716912   -3.306938   -0.212578  -51.044353   23.811070    0.779177   26.102794  -10.224831   -8.559933    5.095115   -1.612658   -5.184829   17.745631   -6.980538   13.508305    0.005211   -0.002927    0.074961   -0.005800   -0.012531    0.022683    0.016305   -0.059998    0.000029    0.080272   -0.117641    0.075162   -0.014997   -0.003913   -0.018754    0.135122   -0.105758   -0.127966    0.069832    0.014401    0.028464    0.118129    0.047312   -0.134790   -0.039209    0.079683    0.036679   -0.050195    0.017419    0.011575   -0.912473    0.549524    0.075810    0.082671    0.000071   -0.011085   -0.042568   -0.000684    0.013123    0.344927   -0.434048    0.426730    0.022864    0.017514    0.019443    0.219697   -0.198580   -0.235017   -0.058481   -0.066322    0.021034    0.148524    0.124752   -0.331210    0.837665   -2.914667    0.273981    0.012025   -0.069783    0.093079   -0.021756   -0.012635   -0.008686   -0.153969    0.335299    0.323444   -0.389957   -0.328619    0.304110   -0.235901   -0.112551   -0.151107   -0.021753   -0.052406   -0.010041    0.049164    0.045950   -0.054135   -0.032034   -0.018372   -0.016693    0.039805    0.116075   -0.092999    0.035105   -0.104267   -0.012410   -0.267532    0.056060    0.087278   -0.241499    0.171841   -0.058294   -0.231527   -0.153668   -0.121451    0.020432    0.004559   -0.026085    0.218410    0.229896   -0.107068    0.329251    0.749455   -2.011405    0.195829    0.131917    0.036331
  3Y     0.224204    1.014077    3.313262   -2.551983   -4.393418   -0.613788   23.804173   -2.875455    1.003414   -9.642684    5.083634    3.250174   -1.522020    2.113374    2.366695   -7.110091    4.757738   -6.214961   -0.042072   -0.001482    0.109871    0.056564   -0.161382    0.034403   -0.011200   -0.172779   -0.066922    0.120196   -0.241651   -0.001515    0.034194   -0.055068    0.009636    0.302185   -0.070222   -0.220270    0.163026   -0.088882   -0.066576   -0.013814    0.094381    0.045075    0.112288   -0.006728   -0.031541    0.031202   -0.058080    0.016642   -1.322178   -1.152085    0.108634   -0.023560    0.084369    0.428060   -0.139387   -0.042327    0.070021    0.757504   -0.724402    0.731796    0.035157    0.039632   -0.049337    0.540436   -0.562760   -0.532098   -0.172056   -0.096319    0.079238    0.156198    0.625766   -0.544011   -2.007969   -5.401063    0.910561   -0.062657   -0.103920    0.235560   -0.020081   -0.030286   -0.023373   -0.000008    0.705174    0.891392   -1.171669   -1.008165    0.968492   -0.692519   -0.448664   -0.545178   -0.049489   -0.107378   -0.019467    0.043825    0.160481    0.019306   -0.148378    0.248779    0.145522   -0.028345    0.304859   -0.175544    0.250982   -0.290867   -0.320771   -0.599183    0.194395    0.258111   -0.566438    0.399486   -0.046539   -0.229388   -0.435395    0.028339   -0.014753    0.056957    0.014924    0.720666    0.436560   -0.378214    0.423972    1.866270   -5.192071    0.365154    0.342844    0.003050
  3Z     0.032813    0.160292   -0.152596    0.002075   -0.188113    3.221395    0.779098    1.003603  -63.327201   -8.363710    3.261035    7.623239   -5.508159    2.142406   31.812130   13.357887   -5.984135   17.720153   -0.003192   -0.011478   -0.045219   -0.009084    0.065235   -0.046595    0.063292   -0.010497    0.002816    0.041246   -0.013902   -0.053332   -0.111065    0.012306   -0.026845    0.052854    0.012891    0.092861    0.005786   -0.019796    0.032478   -0.048428   -0.084660   -0.005150    0.128968   -0.081599    0.090928    0.036134    0.010306   -0.044300    0.013399    0.039094   -0.890797   -0.026939    0.037297    0.308394    0.098680    0.042123    0.040988   -0.034101   -0.049859    0.125114    0.005581    0.023619   -0.206782    0.104430    0.030310    0.095727   -0.025361    0.051426   -0.061799    0.190258    0.263087    0.382843   -0.061750   -0.206140    2.597844    0.074747    0.072808    0.043770   -0.027766   -0.016203   -0.072755   -0.114331   -0.333296    0.210935    0.136055    0.030088    0.168679    0.049291    0.074191    0.132908   -0.026810   -0.033900   -0.078921   -0.045159   -0.013564    0.102462   -0.214186    0.241446   -0.018296   -0.123908   -0.097757   -0.000079    0.033749    0.075112   -0.134941   -0.174545    0.127934   -0.065627    0.166053   -0.111979   -0.024312   -0.157486    0.057418    0.212725    0.002579    0.001403    0.233138   -0.222196   -0.347883    0.026864   -0.242101   -0.294500   -0.083121    0.165300    0.063834    0.060279
  4X     0.009432   -0.002800   -0.263429   -0.715002    0.782629    0.267525   26.101756   -9.647700   -8.367799  -26.755423    9.118559    8.540981   -0.001510   -0.035062    0.216493    0.890154   -0.393936   -0.721014   -0.000189   -0.015167    0.014157   -0.018046   -0.001308    0.019520   -0.027697   -0.005098   -0.010378   -0.039265    0.079857    0.013280    0.017671   -0.018312    0.008246   -0.011349    0.096203    0.050777   -0.025376    0.014557    0.009835   -0.039515   -0.016413    0.021537    0.126706   -0.037319    0.051123    0.000988   -0.007613    0.001162    0.332671   -0.175829   -0.085577    0.005711    0.089557   -0.005056   -0.025872   -0.016915    0.015143   -0.034693    0.020681   -0.101703    0.001708    0.007131   -0.022368   -0.032581    0.003960    0.059743    0.003910    0.005175   -0.012401   -0.089651   -0.009145   -0.007602    0.102411    0.188115   -0.233371   -0.010621    0.022429   -0.010025    0.002140   -0.002098    0.001506   -0.015622   -0.085177   -0.021898    0.041615    0.016620   -0.073713    0.039126    0.014273    0.083490   -0.002350    0.003646   -0.006286   -0.007043    0.001724   -0.002851    0.035416   -0.037990   -0.039203    0.006861    0.003775   -0.011452    0.025379    0.011842   -0.063050    0.003733   -0.016584   -0.006648    0.004619   -0.011768    0.005200   -0.025513    0.007396    0.162641    0.012212    0.012530    0.001427   -0.008931   -0.050860    0.073380    0.161009    0.106671    0.435985   -0.038976   -0.020233    0.012671
  4Y     0.153944    0.063422   -0.326161   -0.847295    1.535312    0.538663  -10.219652    5.083290    3.260813    9.113641   -8.040458   -3.703786    0.120607   -0.168627    0.029584   -0.172466   -0.039818    0.253669   -0.008410   -0.073795   -0.006930   -0.019798   -0.003632    0.017784    0.043377   -0.057153   -0.041962    0.030935   -0.049876   -0.005700   -0.003836    0.011148    0.012963    0.081873   -0.076551   -0.068334    0.045972   -0.048619   -0.019824    0.063187   -0.012826   -0.024928   -0.014083    0.077011    0.014687   -0.000896   -0.023633    0.001812    0.365517    0.211683   -0.051606    0.029669   -0.081454    0.109556    0.018264   -0.014282    0.010473   -0.140529    0.089019   -0.106350    0.011609   -0.005329    0.033803   -0.036993    0.018510    0.061175   -0.019188   -0.006517    0.036872   -0.007943   -0.000780    0.080857    1.280820    1.342050   -0.487582    0.031896   -0.049383    0.047916   -0.008036   -0.032682   -0.019606   -0.039604   -0.063539   -0.190792    0.104838    0.114506   -0.024517    0.108490    0.062965    0.120481    0.023288    0.009765   -0.005167    0.018319    0.091648    0.024546   -0.078511    0.054513    0.049525   -0.032723    0.093975   -0.048164   -0.060580    0.077362    0.068246   -0.086339   -0.012817    0.042547   -0.001100    0.009541   -0.001436    0.026011   -0.069638   -0.087849    0.005811    0.016633    0.002882   -0.025634    0.096985   -0.234157    0.205899   -0.105568    0.644934   -0.060348   -0.022362   -0.008936
  4Z     0.078115    0.122995    0.041713    0.108999    0.021751    0.082267   -8.554101    3.249945    7.623507    8.536092   -3.703538   -7.205431   -1.709198    0.947140    0.134907    1.491732   -0.709901   -0.825094   -0.011751   -0.018793    0.012539    0.020652   -0.016317   -0.000882    0.058378    0.000890   -0.005613   -0.024783    0.005620    0.003823    0.007073    0.000668   -0.006621    0.030489   -0.051717   -0.011682    0.002493    0.035191    0.000378   -0.009945    0.030517   -0.007824    0.073899   -0.075438   -0.186093    0.002562    0.002263    0.016382   -0.059143    0.023506    0.089038   -0.012426    0.117436   -0.154761    0.015390   -0.013826    0.002674    0.016185    0.052279   -0.017786    0.015022    0.031578    0.020308   -0.004646    0.020415   -0.016180    0.015278   -0.000068   -0.005963   -0.148929   -0.071703    0.002549    0.190027    0.114040   -0.033762   -0.021617   -0.029024    0.032105   -0.013960    0.004024   -0.023182    0.011157   -0.048989    0.050561    0.009378    0.023079   -0.019824    0.002687    0.006768   -0.024680    0.015527    0.011484    0.005164    0.020638    0.005871    0.023427   -0.047843    0.042376    0.077706   -0.039235    0.033342   -0.001976   -0.000833    0.015236   -0.001484   -0.013047   -0.009440   -0.013820   -0.008662   -0.025953    0.002469    0.075359   -0.114042    0.249893   -0.004898   -0.001619   -0.035472    0.021632    0.007523    0.076841   -0.105236    0.001157    0.034014   -0.028510   -0.036725    0.015862
  5X     0.048831    0.007098   -0.119616    0.411201    0.264924   -0.581581    5.095583   -1.522322   -5.502915   -0.001913    0.120686   -1.709107   -5.198828    0.028971    5.790171   -0.663606    0.065454    1.673469   -0.029871   -0.007241    0.022377   -0.004836   -0.004787    0.014353   -0.014475   -0.042172    0.005383   -0.003787   -0.031167    0.008432    0.003978   -0.003732    0.000618    0.024412    0.059327    0.007206    0.001548    0.034644   -0.010451   -0.018275    0.135855    0.110224    0.005185   -0.025442   -0.023166   -0.012650   -0.011135    0.007207    0.009255    0.069144    0.155471   -0.041747    0.031164   -0.041583   -0.028927   -0.043473    0.048835   -0.025017    0.048613   -0.065034   -0.001072   -0.000210    0.012386   -0.043781    0.063637    0.056750   -0.003410   -0.008444    0.009501   -0.026927    0.047088    0.105833    0.200550    0.642485    0.242128   -0.015518   -0.060276    0.021029    0.006154   -0.009652    0.025456    0.111056   -0.159676   -0.088181    0.044029    0.038591   -0.026293    0.056257    0.052629    0.041040   -0.009295    0.008589   -0.003035    0.028609    0.017177   -0.015929   -0.016128    0.060385    0.007583    0.019343    0.074635   -0.037808    0.193408    0.147314   -0.354653   -0.008385   -0.204387   -0.042167    0.011090   -0.043413    0.034074    0.016445   -0.014288   -0.102782    0.011761    0.001346   -0.011010    0.025398    0.041581   -0.064848   -0.144893    0.137186    0.405101   -0.010752   -0.006705   -0.004463
  5Y     0.005846   -0.059209   -0.429825    0.581787    0.931640   -1.507388   -1.612941    2.113132    2.140530   -0.034968   -0.168661    0.947111    0.028941   -4.831927   -1.929142    0.217341   -0.183780   -0.505599   -0.025446   -0.008406    0.071396   -0.014642   -0.031749    0.019218    0.003718   -0.079041   -0.025581    0.009422    0.010756    0.018122    0.026102    0.010266    0.008555    0.007180   -0.033886   -0.035478    0.010871    0.002557   -0.039732    0.231000    0.034798   -0.156282    0.005732    0.012914    0.029330   -0.017652   -0.018219    0.004369    0.150260    0.089304    0.227517    0.038580    0.041450   -0.113078   -0.032046    0.001410    0.024620   -0.068988    0.004998   -0.127213    0.001371   -0.000881    0.013897   -0.074095    0.104304    0.120482   -0.008740   -0.014539    0.021701    0.009825   -0.053748    0.089755    0.205984    1.380459    0.512777    0.001137    0.004290    0.017254   -0.010231   -0.013957    0.004160   -0.246091   -0.116788   -0.019113    0.050129    0.065568   -0.106395    0.154326    0.099399    0.136563    0.000706   -0.014591   -0.005996    0.021112    0.075916   -0.017508   -0.029330    0.054804    0.034811    0.030996    0.082715   -0.079963    0.173177   -0.348907   -0.159315   -0.079652    0.129111    0.117883   -0.045058    0.016052    0.027065    0.005359   -0.003694   -0.109171    0.003600    0.007099    0.001467    0.022439    0.025740   -0.080351    0.309464    0.666592    0.852054   -0.006524    0.016710    0.006495
  5Z     0.044274   -0.016013   -0.053233    0.038629   -0.174410   -0.621235   -5.188878    2.368144   31.810222    0.216762    0.029159    0.134931    5.794613   -1.930743  -32.759805   -0.538397    0.252864    0.788006    0.050414   -0.015715   -0.063607    0.014962   -0.007676   -0.002934    0.023983    0.008809   -0.014991   -0.012463    0.092527   -0.018105    0.017223   -0.019902    0.016648   -0.001116   -0.052349    0.014806   -0.017426   -0.041714    0.004997    0.186626   -0.210050    0.015301    0.059075   -0.026619   -0.059351    0.032901    0.002204   -0.006666    0.111106    0.115913    0.254676   -0.049119   -0.062829    0.062897    0.075555    0.017411   -0.037329   -0.054369    0.091653   -0.025310    0.014745   -0.021713   -0.057242   -0.037059   -0.035553   -0.005104    0.014014    0.024747   -0.032839   -0.023888    0.032258   -0.013556   -0.233405   -0.446537   -0.063686   -0.039506    0.074496   -0.021116   -0.007532    0.010015   -0.029981    0.132935    0.239833    0.180401    0.049709    0.105220   -0.077382    0.012860   -0.005176    0.017793   -0.000352    0.000577   -0.001054   -0.029149   -0.005414    0.019275   -0.020276   -0.047858   -0.004163   -0.008682   -0.093105    0.025000   -0.652318   -0.085543    0.504279   -0.026198    0.211646   -0.000122    0.013391    0.000812   -0.004129   -0.017314    0.023061    0.176047   -0.004817    0.005214    0.046886   -0.005032   -0.059369    0.126075    0.066150   -0.342969   -0.225662   -0.002630   -0.005306    0.000361
  6X    -0.045487    0.080620   -0.093099    0.368874   -0.078487    0.228394   17.745067   -7.111829   13.356887    0.890344   -0.172523    1.492188   -0.663220    0.217178   -0.537680  -18.369125    6.107549  -14.112137   -0.004647   -0.020827   -0.014385   -0.013761   -0.023941    0.010879   -0.005212   -0.030337   -0.015776    0.029582   -0.021549    0.012084   -0.008656    0.019504   -0.004320    0.014133   -0.023158   -0.035093    0.014382   -0.000239   -0.025794    0.089744   -0.009236    0.018675    0.044524   -0.003857    0.024209    0.000837   -0.011593    0.009746   -0.067037   -0.001805    0.001924   -0.017822   -0.078013    0.088840    0.002763   -0.000708    0.018968   -0.048549    0.076171   -0.039966    0.004629   -0.004005   -0.008525    0.009981   -0.018994    0.016552   -0.016381   -0.006356    0.006911    0.037800    0.052636    0.122573    0.028910    1.000084   -0.305798    0.030134   -0.001772    0.000782   -0.006784   -0.008188   -0.004280    0.078489    0.026374   -0.119103    0.058948    0.054560    0.030046    0.037977   -0.029418    0.004099    0.002014    0.008814   -0.008492    0.016219    0.039472    0.009456   -0.067861    0.047948    0.022487   -0.008427    0.013959   -0.034316   -0.068496    0.008590    0.036231   -0.030771   -0.003637    0.023937    0.005400    0.002446   -0.004963    0.043813   -0.041886   -0.166794    0.001222    0.008410    0.014270   -0.022157    0.021022   -0.119265   -0.095194   -0.091652    0.090927    0.003802    0.008673    0.008723
  6Y    -0.011364    0.224737   -0.549541    1.161917    0.369158    1.041602   -6.978577    4.757381   -5.981826   -0.394012   -0.039877   -0.709969    0.065417   -0.183768    0.252352    6.105631   -6.633210    6.005300   -0.000689   -0.043467   -0.005132   -0.011509   -0.002742    0.006277    0.015839   -0.055052   -0.020291    0.016937   -0.023672    0.027946   -0.005004   -0.002400   -0.005847    0.006162   -0.017577   -0.054864    0.008670   -0.003291   -0.011526    0.040948    0.007117   -0.036726    0.025160    0.011406   -0.005283   -0.001127   -0.023548    0.002456    0.107792    0.158401   -0.137044   -0.024485    0.019246    0.001454    0.011940   -0.006076    0.021950   -0.141643    0.112341   -0.146667   -0.014005   -0.007841    0.022794   -0.052917    0.053097    0.111908    0.002085    0.001446    0.008406    0.121728   -0.040494   -0.042641   -0.136113    1.363311   -0.727248    0.019278   -0.039757    0.017461   -0.005782   -0.014749   -0.008371   -0.001941   -0.118094   -0.151227    0.153817    0.161395   -0.131433    0.115335   -0.010673    0.124865    0.026447    0.005096   -0.005817   -0.000220    0.047576    0.007002   -0.026048    0.056318    0.041447   -0.029200    0.051886   -0.030876   -0.032145    0.059851    0.012932   -0.030162   -0.008770    0.041649    0.035388   -0.028738    0.029438   -0.123419   -0.082261    0.178252    0.000228    0.028428   -0.010069   -0.002839    0.029874   -0.074250    0.040669   -0.110414    0.887296   -0.058185   -0.021595    0.003859
  6Z    -0.005757    0.204922   -0.112472   -0.182006    0.178945   -0.037850   13.507154   -6.216480   17.719849   -0.720597    0.253709   -0.824808    1.673858   -0.505885    0.788191  -14.111976    6.007193  -17.875668    0.000250   -0.019339    0.002688    0.002348   -0.013752   -0.000766    0.014453   -0.019278   -0.007095    0.020044   -0.060913    0.010911    0.005112    0.020884   -0.008141   -0.015993   -0.059974   -0.055050    0.010743    0.008240   -0.019249    0.006021    0.019655   -0.034889    0.010090    0.027778   -0.047546    0.010970   -0.009350   -0.003599   -0.110823   -0.254054    0.018133    0.093920    0.119559   -0.067448    0.025954   -0.012778   -0.040308   -0.005450    0.070252   -0.033125    0.009216    0.023517    0.066945    0.011283   -0.010871   -0.000837   -0.000317    0.000849    0.039081    0.089846   -0.159190    0.048997    0.040393    0.458375    0.012819   -0.005366    0.027615   -0.002194   -0.010104   -0.002526   -0.018484   -0.026923    0.005092   -0.010854   -0.014487   -0.016210    0.033991   -0.024003   -0.069519   -0.000863    0.012722    0.017830    0.010070    0.004217    0.017925    0.044017    0.033802    0.048259    0.027844   -0.056148    0.018967    0.037932   -0.001322    0.015621    0.093073   -0.037293    0.037602    0.070271    0.000325    0.002308    0.010555   -0.221173   -0.041501    0.255404    0.002197   -0.014051   -0.016914   -0.006565   -0.033754    0.030047   -0.004231   -0.044083   -0.096166   -0.024382   -0.021587   -0.006492
  7X    -0.038914    0.048560    0.012689    0.003507    0.018697    0.001986    0.005211   -0.042074   -0.003210   -0.000190   -0.008409   -0.011749   -0.029869   -0.025444    0.050409   -0.004646   -0.000689    0.000255   -8.309897    0.553650    0.590134   -0.619359   -0.705049   -0.580903    1.022426    0.826150   -1.502573    0.222053    0.179017    0.023985   -0.093348   -0.092714   -0.016880    0.158099    0.223895   -0.124919   -0.118569    0.031986   -0.001992   -0.618877    0.046944   -0.057206    0.356378   -0.103090   -0.018589    0.508111   -0.098068    0.118397   -0.005575    0.024086   -0.003546    0.032378    0.009124    0.001875    1.257630    0.781888    1.716725    0.116749   -0.190258   -0.020513    0.162677   -0.005957    0.189194    0.061982   -0.060214   -0.019057   -0.003205    0.033854    0.048170    0.045398   -0.013691    0.015487    0.027410   -0.037367   -0.144704    0.058131    0.276339    0.148485    0.029778   -0.072778    1.425066   -0.214984   -0.592350   -1.323446   -0.102339   -0.099194   -0.028550    0.019654    0.018247    0.010662    0.056604    0.106763    0.103460    4.577543   -0.213194   -5.496198   -0.995487   -0.475663   -0.119337   -1.058582   -0.726358    0.008850    4.204333   -0.274620    5.387465   -0.042338    0.028659    0.221264    0.186022    0.467747   -0.222860   -0.242123    0.101526   -0.110493   -0.720075   -0.074604   -0.363729    0.108015   -0.137921   -0.141930   -0.036899    0.390351    0.282445    0.035187   -0.117780   -0.044620
  7Y     0.164394   -0.132034   -0.051601   -0.140045   -0.024487   -0.018332   -0.002929   -0.001487   -0.011483   -0.015168   -0.073797   -0.018793   -0.007240   -0.008410   -0.015718   -0.020826   -0.043467   -0.019338    0.553157   -5.496727   -0.022621   -0.534911    0.953934    1.742927    1.184032   -0.068829   -1.045598    0.104596    0.067971   -0.007595    0.190993    0.156503    0.151845    0.267777    0.451576   -0.238380   -0.040783    0.481509   -0.016664   -0.224476    0.817580   -1.610388    0.172290   -0.029387   -0.037785    0.067073   -0.030650    0.017720    0.188813    0.254409    0.003738    0.014894    0.041760    0.015983    0.569238   -0.510624    0.633397   -0.318067    0.361585    0.063283   -0.012883   -0.041041   -0.078428   -0.316513    0.300988   -0.043700    0.035950    0.033595    0.083612   -0.001482    0.016710   -0.003158   -0.091687    0.079047    0.206093    0.011899    0.054880    0.077298   -0.336057   -0.556314   -0.626645   -0.332784   -0.049701    1.412429    0.030069    0.101603    0.075129    0.022578    0.039064    0.037465    0.038860   -0.079679    0.095905   -0.264114    3.105760    1.199870   -0.607613   -0.403175    0.108146   -0.261297   -0.169948   -0.085418   -0.245959    3.286046   -1.279651    0.126025   -1.188079    0.178359    0.015251   -1.186966   -0.189356   -0.096262    0.038192   -0.009191    0.106620    0.237365    0.031895   -0.034585   -0.143029   -0.096119    0.262357   -0.622715   -0.406988   -0.221186   -0.019531   -0.202144
  7Z    -0.093630    0.065836   -0.102225    0.044977    0.026711    0.001961    0.074954    0.109868   -0.045158    0.014159   -0.006930    0.012536    0.022282    0.071367   -0.063497   -0.014383   -0.005133    0.002674    0.589488   -0.022433  -60.486999   -0.905717    3.017153    1.651501   -2.932341   -1.462151    1.303552    0.033201   -0.012158   -0.514100    0.204389    0.353749    0.077704   -0.511522   -0.906748    0.184685   -0.001517   -0.056078   -0.609025    0.491209   -2.925769    1.938149   -0.451766    0.053545    0.013509    1.013292   -0.147347    0.030127   -0.020792    0.020718   -0.030932   -0.009342    0.115988    0.034326    2.939243    1.140327    1.331606   -0.603106    0.840597    0.043517    0.287985    0.112638    0.609005    0.316743   -0.413990   -0.041043    0.052518    0.086171    0.109077   -0.034420   -0.042531    0.081333   -0.109173    0.005951    0.628284    0.186449    0.343052    0.107450    2.115736   -0.100300    3.524010   -1.173962    2.121218    4.001154    0.253738    0.510872    0.233929    0.082279    0.063702    0.060684    0.363958    0.451470    0.076967   -5.167734    1.155256   22.404457    1.690275    0.960043    0.576172   -1.616485   -0.972093    0.467469    5.196496   -1.407314   23.829377   -0.083803    2.213284    0.740475   -0.123395   -2.074218    0.735719    0.120403   -0.076516   -0.213085   -2.290402   -0.688294   -0.939524   -0.122531   -0.319621   -0.166278    0.396326   -1.866104   -1.408556   -0.224076   -0.333785   -0.190988
  8X    -0.142033   -0.042007   -0.109874    0.022804    0.048044    0.013214   -0.005799    0.056561   -0.009083   -0.018060   -0.019798    0.020655   -0.004836   -0.014640    0.014963   -0.013763   -0.011509    0.002348   -0.619353   -0.534906   -0.906101   -7.785701    1.518748    2.876327    0.072865    1.499491    0.083352    0.087026    0.044803    0.173535    0.467769    1.306444    0.409059    0.143157    0.201072   -0.183312   -0.600601    0.429303   -0.762873   -0.038393   -0.003826   -0.100413    0.221807    0.072532    0.038651    0.366807   -0.111484    0.094670    0.020193    0.002549    0.003450    0.121147    0.010202    0.098910   -0.075408   -0.032052   -0.028301    0.340217   -1.833597    0.182160    0.129064    0.001231    0.379853   -0.077860    0.016798   -0.016742    0.057080    0.001577    0.349640    0.050837   -0.001060    0.052531    0.053430   -0.157492    0.156000    0.066625   -0.006500    0.029425    0.715846   -1.320995    0.457118    0.151423   -0.222522   -0.214756    0.194749   -0.022260    0.036879    0.354311    0.125925    0.132954    0.439510    0.072451    0.198506    4.527760   -5.156272   -1.030568   -0.545301   -0.391881   -0.119381   -0.192415    0.126351   -0.180939    0.171891    0.000481    0.451932    0.169992   -0.016222    0.411118    3.973543    4.063156   -1.012456   -0.226687   -0.004452   -0.278879   -0.941738   -0.107528   -0.641622   -0.230463    0.000919   -0.253239   -0.632363    0.435037   -0.116424   -0.769081   -0.022669   -0.702288
  8Y     0.041430   -0.126940    0.173634    0.030395   -0.037156   -0.015866   -0.012530   -0.161371    0.065233   -0.001311   -0.003628   -0.016319   -0.004786   -0.031751   -0.007679   -0.023942   -0.002740   -0.013753   -0.704681    0.953785    3.017167    1.519310  -54.905217    0.876251    2.258738    3.428064    0.430036    0.307367    0.219712    0.407967    2.784695    1.969453    1.080392    0.537241    0.603717   -0.571537    0.605742    0.863490   -2.820693    0.001020   -0.466885    0.010210    0.520871   -0.111767   -0.096461   -0.461114    0.054533   -0.007920   -0.030967    0.020153    0.006517    0.000401   -0.080347    0.000887    0.194375    0.072126    0.307501   -2.527659    3.728884   -0.504003   -0.142732   -0.110726   -0.393977   -0.200665    0.081144   -0.291118    0.062686   -0.136672    0.418946    0.034348    0.059700   -0.108088   -0.212149    0.437450   -0.374194   -0.044691    0.070399    0.100288   -2.830502    1.577669   -1.027355   -0.480301    0.606319    0.631237   -0.534523   -0.071906    0.013477    0.477752    0.079175    0.095217    0.035326   -0.642978    0.009295   -4.829545   21.733201    4.236713   -2.184451   -0.871587   -0.262136   -0.012056   -0.165808   -0.275429   -0.207946    0.219399   -1.787096    0.209972    0.215508    1.716412    3.892872   20.002098   -4.966510   -0.196911    0.119952    0.166265    1.680658    0.958277    0.970432    0.183390    0.084903   -0.199945    2.016568   -1.054076    0.225464   -1.751698    0.822445   -1.219461
  8Z    -0.221259    0.133265   -0.050990    0.007735   -0.040350   -0.028348    0.022679    0.034403   -0.046591    0.019531    0.017784   -0.000884    0.014355    0.019221   -0.002941    0.010880    0.006276   -0.000766   -0.580962    1.742977    1.651950    2.876424    0.875699   -8.950486   -0.145387   -0.309516   -0.544277    0.051276   -0.007558    0.007086    0.621542    0.876035   -0.482873   -0.090333   -0.161703    0.363194   -0.449111   -1.607123    1.712960   -0.004047    0.031176    0.282102    0.045473   -0.081038    0.011559    0.176531   -0.027604    0.030665   -0.029543    0.024488    0.008063   -0.014236    0.007209    0.041242    0.287568    0.132708    0.158721   -0.022444    0.015749   -0.528543    0.090700   -0.054338    0.117798    0.307298   -0.164668    0.178160    0.113403    0.077802    0.112803    0.037498   -0.073000    0.094125   -0.000489   -0.064454    0.036653    0.052664    0.076539    0.067876    0.846301   -0.949264   -0.373476   -0.084298    0.125991    0.320156    0.096181    0.081989    0.047789    0.165143    0.039379    0.028367    0.169020    0.031459   -0.039675   -1.149337    4.720762    4.335716   -0.033292    0.171513   -0.108255   -0.283692   -0.127296   -0.065632   -0.325857   -0.107101   -1.232273   -0.391060    0.032007   -1.285408   -1.078969   -5.325771    4.797714   -0.043395    0.059302   -0.127425   -0.469390    0.069876   -0.115877   -0.083634   -0.064651   -0.143908   -0.134041   -0.079672   -0.189981   -0.377428   -0.158504   -0.086090
  9X    -0.231882   -0.035845    0.110730    0.179169    0.074842    0.036251    0.016311   -0.011193    0.063283   -0.027699    0.043381    0.058384   -0.014477    0.003721    0.023986   -0.005216    0.015838    0.014451    1.022140    1.184057   -2.932708    0.073071    2.258795   -0.145550  -47.199589  -24.074502   -1.108365    0.896625    0.718933    2.576652    0.124369    0.218150    0.024498    1.729112    2.566952   -0.984360    0.097218    0.306966   -0.598341    0.063606    0.709095   -0.351345    4.295207   -0.965351    0.236962    0.792782   -0.293766    0.320456   -0.148898   -0.112001   -0.013252    0.217851   -0.456317    0.023142   -0.416896   -0.216675   -0.006698   -0.115448    0.209592   -0.054698    0.528342   -0.067414    1.039426    0.413596    0.084454   -0.139774    0.028059    0.016151    0.086812    0.573126    0.051597   -0.036477    0.035680   -0.030327   -0.091364   -0.049676    0.072794    0.297412    4.049167    1.202209    1.445630    0.074830   -0.133783   -0.364603   -0.047155   -0.061846   -0.003925    0.086621    0.054232    0.004755    0.349757    0.489527    0.118333   16.061275   10.139044   -2.958290   20.527220    7.277407    3.942891    0.163557    0.524142   -1.505139    0.600867   -0.083951    1.559110   -0.932611   -1.042794    1.073295   -0.116713   -1.008320    0.405443   -1.806381    0.926578   -0.787599   -1.795623   -0.530000   -1.245484    0.006599    0.169424   -0.169528    0.018608    0.061648    0.162841   -0.116501   -0.255441   -0.127245
  9Y    -0.074028    0.062953    0.010512   -0.042039    0.162923   -0.035329   -0.060001   -0.172797   -0.010496   -0.005098   -0.057169    0.000886   -0.042172   -0.079040    0.008807   -0.030335   -0.055057   -0.019281    0.826004   -0.068810   -1.462705    1.499670    3.428772   -0.309527  -24.068324  -19.999523    0.628989    1.025893   -0.101528    1.743683    0.333065    0.378132    0.108019    2.557387    2.100413   -1.093659    0.178581    0.343327   -0.796403    0.108365    0.579314   -0.238002   -0.186985   -0.701159   -0.008870    0.281199   -0.157473    0.160374    0.174963    0.181462    0.034462   -0.005190    0.009971    0.039162   -0.214023   -0.168624   -0.030864   -0.231599    0.378805   -0.061058    0.090712   -0.019995    0.121124    0.447069    0.042835   -0.156221    0.008460    0.035447    0.047608   -0.037463   -0.038021    0.031036    0.000100    0.027103   -0.051742   -0.068266    0.075806    0.189745    1.193647   -0.251656    0.364074    0.025260   -0.041169   -0.175711   -0.061389    0.017710    0.008695    0.047002    0.038880    0.001971    0.120083    0.096225    0.023630   10.188915   10.681638   -2.248889    7.392562    5.911447    1.660300    0.154745    0.359152   -0.794959    0.261225   -0.079601    0.972127   -0.916467   -0.857964    1.112983   -0.213516   -1.650081    0.677527   -0.043936    0.023415    0.002300   -0.614834   -0.093196   -0.318256    0.062145   -0.107740   -0.099311    0.158395   -0.112402    0.107812   -0.219781   -0.122723   -0.144544
  9Z     0.016859   -0.019670   -0.019798   -0.064013    0.020492    0.015479    0.000024   -0.066935    0.002818   -0.010377   -0.041976   -0.005618    0.005383   -0.025580   -0.014997   -0.015774   -0.020293   -0.007097   -1.502580   -1.045624    1.303893    0.083347    0.429846   -0.544264   -1.107189    0.628473   -7.194852    1.597805    0.785097    1.408967   -0.004690    0.009211    0.030200   -0.801235   -0.877426   -0.280999   -0.024449   -0.076113   -0.004955   -0.038219   -0.400572    0.212295   -0.392260    0.139607   -0.540996    0.380952   -0.190000    0.186710    0.138991    0.152683    0.002943   -0.025902    0.052475    0.033099    0.028345   -0.064277    0.256141   -0.042894    0.045407    0.039660    0.066557   -0.002409    0.025919   -0.085356   -0.063663    0.030564    0.008950    0.024953    0.040652    0.011620    0.011743    0.052725   -0.025134    0.023975    0.060736   -0.073280    0.181758    0.293033    1.276268    0.303109   -0.185339   -0.135195    0.143972    0.316900   -0.043233    0.083139    0.076922    0.010453    0.003301    0.018961    0.107225    0.079491    0.019137   -3.164899   -2.416967    3.679127    4.172178    1.708393    3.911623   -0.080651    0.214302   -1.123535   -0.104636    0.170503   -1.144961    0.267912    0.513983   -0.222361    0.024382    0.000108   -0.056889   -0.002194   -0.005843   -0.055849   -0.641719   -0.004796   -0.194017    0.117981   -0.176615   -0.194449    0.083633   -0.174531   -0.203858   -0.012985   -0.052734   -0.023671
 10X    -0.131498   -0.077540    0.147678    0.210607    0.226120    0.024042    0.080274    0.120213    0.041238   -0.039268    0.030955   -0.024781   -0.003786    0.009424   -0.012465    0.029583    0.016941    0.020047    0.222047    0.104592    0.033219    0.087028    0.307382    0.051274    0.896771    1.025928    1.597781   -5.853987   -0.948127    0.153013    0.021246    0.000806   -0.003241   -0.575718    0.073896   -0.189841    0.021483    0.102217   -0.029061    0.112306    0.311495   -0.076410    0.125216   -0.868346   -1.186101    0.370842   -0.864292    1.304494   -0.145164   -0.288193   -0.035751    0.107908   -0.288264   -0.019821    0.584506    1.056147   -1.379472    0.044903    0.003536   -0.016303    0.224302   -0.249476   -0.012998   -0.021470    0.073265   -0.093499    0.029618   -0.090984   -0.078613    0.160107    0.023486   -0.136741    0.036885   -0.043907   -0.123057   -0.469405   -0.102395   -0.431709    0.556984    0.027237    0.245347    0.196740   -0.071037   -0.132546    0.027433   -0.062335   -0.042476    0.046439   -0.013588   -0.037950    0.108517   -0.256332    0.036795   -0.944960   -0.598636   -0.095151    3.269135    0.375459    1.287370    3.294476    0.270401   -1.451378   -0.810335   -0.385875    0.038660   -0.015956   -0.329475    0.113373   -0.039346   -0.209098    0.058282   -0.651581    0.442339    0.240400   -0.834794    0.498793   -0.188564   -0.149459    0.339899    0.154345   -0.142223    0.117988    0.180935   -0.036405    0.189381    0.069638
 10Y     0.021866    0.123926   -0.072061    0.068791   -0.015645   -0.054507   -0.117649   -0.241678   -0.013893    0.079860   -0.049887    0.005619   -0.031171    0.010756    0.092522   -0.021543   -0.023684   -0.060909    0.179025    0.067972   -0.012150    0.044806    0.219727   -0.007558    0.719239   -0.101497    0.785053   -0.948127   -8.161570    0.957575   -0.003700    0.057142   -0.001216    0.352382    0.129178   -1.694874    0.076659    0.132948   -0.205490    0.167895    0.386101   -0.109331   -1.014182    0.258022    1.262558   -0.674305    0.026107   -0.865505    0.015248    0.154671    0.042681   -0.179197    0.380276    0.058486    1.316950    0.341165   -1.213914    0.007684    0.029329   -0.015763   -0.226052    0.115146    0.038824    0.151724   -0.008131   -0.044534   -0.056174    0.114266    0.174067   -0.231156   -0.030297    0.117416    0.014574    0.030658   -0.000346   -0.347232    0.043219    1.598643   -0.023004    0.022547    0.015531    0.216910   -0.058343   -0.118942   -0.143710   -0.011111    0.025238    0.003395    0.032376    0.014561   -0.089111    0.268766   -0.009565   -0.456479   -0.391105    0.115428    0.335746    4.136837    4.355718    0.234150    4.462084   -5.120392   -0.899565   -0.403367   -0.087528   -0.482339   -0.493026    0.337531   -0.041898   -0.178564    0.099701    0.897289   -0.423632    0.022102    0.632559   -0.418097   -0.107895    0.403433   -0.454435   -0.300533   -0.000722    0.124034    0.084106    0.047128   -0.203182   -0.086453
 10Z     0.246610   -0.004638   -0.109487    0.032326   -0.068067    0.131626    0.075160   -0.001514   -0.053333    0.013285   -0.005698    0.003823    0.008434    0.018121   -0.018104    0.012087    0.027945    0.010907    0.023976   -0.007600   -0.514103    0.173524    0.407973    0.007083    2.576642    1.743253    1.408585    0.152992    0.957910  -55.748976    0.056789    0.002756    0.086135   -0.917644   -1.966823    3.546038   -0.142863   -0.197197    0.628753   -0.370459   -0.937866    0.035320   -2.059168    2.082381    1.655287    2.192104   -1.944332    1.729067   -0.015617   -0.019534   -0.064208   -0.433701    0.950797   -0.006737   -2.447506   -1.964916    1.175497   -0.099853    0.060648    0.053422    0.042707   -0.015986   -0.605718   -0.558896   -0.112038    0.128392   -0.065890    0.223068    0.599431   -0.423235    0.020219    0.045786   -0.092464    0.007436    0.120602   -1.326332    2.013929    3.753105    0.984857    0.030501    0.160500   -0.387583    0.014815    0.087811   -0.563519    0.070011    0.182617   -0.090076   -0.052490    0.061757    0.222711   -0.441707   -0.003296   -1.695908   -1.024303    0.517209    1.063161    4.383501   20.753115   -1.126055   -5.158377   21.097411    1.606675    0.859100    0.551640    1.606899    1.541814   -1.039904    0.009080   -0.146223   -0.220727    1.797689   -1.035901    0.681874   -1.856370    1.064150    0.669838    1.444434   -1.478399   -1.111485    0.349939   -0.045405   -0.175961   -0.018940    0.148687   -0.210591
 11X    -1.405901   -0.707616   -0.168250    0.009066    0.024789   -0.000392   -0.014994    0.034187   -0.111070    0.017674   -0.003841    0.007075    0.003978    0.026099    0.017224   -0.008657   -0.005004    0.005111   -0.093338    0.191032    0.204420    0.467544    2.784918    0.621694    0.124367    0.333084   -0.004690    0.021246   -0.003700    0.056790  -39.356541   -1.302060  -24.959411   -0.074181   -0.065554    0.204840   -0.108007    0.369790    1.991348    0.056448    0.083561    0.179267    0.079201   -0.015649    0.051226    0.160324   -0.348817   -0.013102   -0.001268    0.000310   -0.009681    0.122672   -0.087375    0.201856    0.106172    0.006014    0.039250    4.196698   -1.162530    1.370383   -0.018521   -0.213522    0.263522    0.653479   -0.170589    0.173274    0.022268   -0.401543    1.992856    0.239089    0.272343   -0.086315    0.437178   -0.082265    0.730040   -0.038978    0.084765    0.219119   -0.424683   -0.035527   -0.185347    0.251936   -0.327626   -0.149639    0.830117    0.147163    0.195780    3.706853    0.919355    1.302603    0.817134   -2.953458    0.575266    0.587791   -1.359827   -0.109116   -0.096196   -0.042798   -0.086879   -0.105126    0.046226   -0.105703   -0.181149    0.057282   -0.035367   -0.266459    0.041108   -0.955223   15.279785    6.598628    9.647021   -0.167787    0.010476   -0.104480    0.428906    1.448427   -0.204374   -0.440406   -0.137786   -0.958646   -1.823257    1.167314   -0.499154   16.005524   -5.219784    8.696876
 11Y    -0.196182   -0.019299    0.011856    0.004307    0.006376    0.008928   -0.003919   -0.055066    0.012333   -0.018308    0.011144    0.000671   -0.003732    0.010267   -0.019897    0.019507   -0.002401    0.020886   -0.092710    0.156484    0.353736    1.306511    1.970096    0.876051    0.218144    0.378148    0.009214    0.000805    0.057139    0.002756   -1.302478  -12.476683   -1.643772   -0.045336   -0.044123    0.058174    0.144962   -0.543686    0.343603   -0.017299    0.068441    0.081136    0.030113    0.043648   -0.069896   -0.235544    0.348562    0.004149   -0.003362   -0.019349    0.000479   -0.011810    0.056634   -0.095128   -0.025931    0.048241    0.070401   -0.920897   -0.446252   -0.284315    0.039160    0.149560   -0.350900    0.199989   -0.075584    0.016280   -0.170627   -0.523512   -0.342412    0.110270    0.046735   -0.070576    0.019206    0.064187    0.003600    0.031500   -0.056311   -0.060773   -0.016030    0.242422   -0.019762   -0.084752    0.004153    0.052567   -0.176119   -0.062347   -0.012635    1.170154   -0.397041    0.364691   -1.560055    1.803992   -0.776793    0.309172   -1.280556   -0.356019   -0.181975   -0.120505   -0.017090    0.156233   -0.118508    0.019896    0.040662   -0.125428   -0.314099   -0.057369    0.045031   -0.234306    6.817017    6.654496    5.227105   -0.056940   -0.107386    0.269988   -0.131671   -1.111880    0.395155    0.103532    0.106438    0.136264    0.282000   -0.041267    0.041139   -5.690199    5.354990   -3.712684
 11Z    -0.634071   -0.209189   -0.040229   -0.018007   -0.011990   -0.026849   -0.018740    0.009602   -0.026843    0.008247    0.012961   -0.006620    0.000616    0.008556    0.016651   -0.004323   -0.005849   -0.008139   -0.016875    0.151861    0.077716    0.408932    1.080794   -0.482791    0.024498    0.108032    0.030198   -0.003242   -0.001216    0.086140  -24.955344   -1.643876  -23.796148   -0.138976   -0.193608    0.400290    1.396994    0.760400    3.831554    0.033071    0.387122    0.373584    0.057164   -0.085091    0.068247    0.019948   -0.068669    0.033970    0.018991    0.016039    0.006422    0.149300   -0.367396    0.423763    0.066018    0.085741    0.066897    1.677735   -0.390656   -0.215553    0.017055   -0.146225    0.069716    0.616923   -0.198624    0.325432    1.488845   -0.763629    3.726237    0.093725    0.047151   -0.014777    0.223363   -0.029573    0.186864   -0.093048    0.217629    0.418665   -0.185709    0.008502   -0.097131    0.111157   -0.078791   -0.035485    0.684219    0.218563    0.297181    1.678434    0.377801   -0.235269    0.413488   -0.922526   -0.542280    0.223892   -0.706210   -0.001150   -0.008505    0.157711   -0.214155   -0.006032   -0.165318   -0.216818   -0.076314   -0.251870   -0.094827   -0.399460    0.042203   -1.763082    9.732361    5.188655   10.520614   -0.067720    0.259056   -0.106522    0.129838    0.601950   -0.023809   -0.597470   -0.196045   -1.685095   -0.867524    0.371680   -0.151971    8.816544   -3.675658    8.825400
 12X    -0.985438    1.053985    0.167674   -0.014726   -0.114536    0.210528    0.135127    0.302185    0.052851   -0.011343    0.081892    0.030488    0.024412    0.007187   -0.001113    0.014135    0.006168   -0.015986    0.158090    0.267900   -0.511637    0.143154    0.537271   -0.090346    1.729273    2.557303   -0.801194   -0.575733    0.352353   -0.917702   -0.074182   -0.045334   -0.138996  -17.578996  -11.744414   10.930127   -0.282160    0.229541   -0.981381   -0.205537    1.421316   -0.345586   -0.282296   -0.820041    0.371089    0.017447    0.057512   -0.033652   -0.076734   -0.102906   -0.019981    0.070634   -0.195255   -0.011192    0.173617    0.242399   -0.105207    0.079043   -0.021936   -0.109825    0.049064   -0.007935    0.195813    3.130704    0.119457   -1.256899    0.038242   -0.017539   -0.015575    0.052972   -0.250490    0.071760    0.056713   -0.306155   -0.245771   -0.014110    0.009871   -0.101710    0.306972    0.107611    0.126781   -0.103576    0.186001   -0.029390    0.055444   -0.002251   -0.073503    0.417878   -0.050915   -0.031530    0.064250    0.031951    0.038319   -0.977712   -0.798185    0.250472    3.316264    1.415003   -0.946708   -0.056380   -0.136007    0.276552    0.046703   -0.816048    0.440993   12.078465    6.303040   -6.800614   -0.105928   -0.110373    0.620521   -0.351448    0.233020   -0.229788   -0.201396   -0.071518   -0.213905   -0.035290    0.134348    0.019679   -0.094735    0.003648    0.177220   -0.130882   -0.049122    0.048325
 12Y    -0.220710    0.395466   -0.105899    0.071224    0.234420   -0.166098   -0.105776   -0.070239    0.012897    0.096190   -0.076558   -0.051716    0.059318   -0.033870   -0.052348   -0.023154   -0.017584   -0.059979    0.223779    0.451546   -0.906731    0.201059    0.603738   -0.161712    2.567271    2.100038   -0.877632    0.073970    0.129395   -1.966824   -0.065553   -0.044120   -0.193622  -11.744305  -33.338876   20.470367    0.506503   -0.037796   -1.926331    1.340138    4.027162   -1.081063   -2.211691    2.835354   -0.991579   -0.042352    0.104396   -0.183356    0.055547   -0.065802    0.002177   -0.293465    0.478920    0.041619    0.632599    0.665300   -0.217206    0.144913   -0.010494   -0.133620   -0.262715    0.099810   -0.420403    1.203192   -0.977483   -0.233964   -0.020816    0.027152   -0.050369   -0.307668   -0.184694    0.164713    0.050436   -0.059459   -0.016436    0.046968   -0.099727   -0.162652    0.353647    0.045924    0.062756   -0.164966    0.513315    0.109082    0.029862    0.094259    0.025553    0.067830   -0.026150    0.015347   -0.001586    0.061295   -0.074146   -1.432187   -0.961242    0.446843    1.610249   18.743241   -9.673623   -0.228085   -0.250069    0.985861   -0.145862   -1.987083    0.848217    6.296596    7.848816   -4.918272   -0.211305   -0.154877    0.833291    1.877844   -0.535606    0.365378   -0.071137   -0.131198    0.174718    0.022738   -0.198685    0.111438   -0.000945   -0.185636   -0.136048    0.022406   -0.012299    0.091370
 12Z     0.383333   -0.468535    0.005072    0.020888    0.167354   -0.123481   -0.127980   -0.220284    0.092847    0.050772   -0.068359   -0.011681    0.007204   -0.035486    0.014797   -0.035093   -0.054869   -0.055054   -0.124829   -0.238385    0.184696   -0.183294   -0.571538    0.363177   -0.984780   -1.093496   -0.280973   -0.189850   -1.695042    3.546741    0.204827    0.058155    0.400295   10.929323   20.467153  -20.781372   -1.130733   -1.084605    3.307148   -0.376002   -1.270072   -0.332076    0.576371   -0.835620   -0.455335    0.245846   -0.217653    0.309019    0.104038    0.086769    0.005307    0.074778   -0.091528    0.013995   -0.429748   -0.425807    0.309465   -0.366109    0.178601    0.305170    0.107138   -0.064841    0.094024   -1.475124    0.061542   -0.384813    0.004712    0.000686    0.076968    0.103812    0.159051   -0.094610   -0.074612    0.185599    0.061624   -0.072516    0.161023    0.370696   -0.103128   -0.072601   -0.006152   -0.017319   -0.140858    0.017497   -0.102181   -0.019418    0.073487   -0.094055    0.040546    0.033127    0.034157   -0.084562    0.066461    0.559804    0.591179   -0.146639   -1.044504   -9.913099    9.057254    0.153171    0.316639   -1.595216    0.231058    0.820538   -0.229746   -6.694644   -4.908166    8.115825    0.420738   -0.008884   -1.670038   -0.626800    0.176647   -0.085400   -0.152133    0.172109   -0.085079    0.120262   -0.067632   -0.198115    0.227105   -0.055415   -0.066864   -0.153904    0.063168   -0.222049
 13X    -0.775288    0.618316    0.062358   -0.049651   -0.054074    0.029464    0.069833    0.163037    0.005786   -0.025371    0.045968    0.002490    0.001550    0.010877   -0.017424    0.014382    0.008673    0.010744   -0.118568   -0.040763   -0.001521   -0.600610    0.606140   -0.449052    0.097222    0.178593   -0.024449    0.021484    0.076659   -0.142880   -0.108192    0.144939    1.396867   -0.282267    0.506484   -1.130635   -9.158721   -0.324664    0.890977   -0.644402   -0.032072   -0.059648   -0.073154    0.090885    0.005052    0.032506   -0.000484    0.011735    0.021426    0.031183   -0.017087    0.047983    0.000252   -0.001304    0.061388    0.035400   -0.031031    1.128500   -0.905862   -1.378889    0.005303   -0.031200    0.046558    1.089343   -0.723305    1.888665    0.143286    0.003727    0.176234    0.047538   -0.199483    0.092632    0.113366   -0.342413    0.040352    0.065208    0.018790   -0.002957   -0.089849    0.079572   -0.015848    0.132726   -0.254297   -0.152817    0.342468    0.083269    0.052802    0.364258    0.050040    0.049858    0.052281   -0.063592    0.113337    0.210812   -0.498930   -0.188018   -0.037730   -0.431303    0.205437   -0.051247   -0.053575    0.020808    0.014581   -0.024447    0.224923    4.607162    0.147321    5.275022    5.020302    0.264626   -6.178215    0.077209    0.086917   -0.079000    0.006238    0.119963   -0.064554   -0.237403   -0.085292   -0.074024   -0.995692    0.641954   -0.237663   -0.540210    0.052172   -0.355088
 13Y     0.225441   -0.165411    0.060843    0.005908    0.047605   -0.002564    0.014385   -0.088909   -0.019797    0.014532   -0.048609    0.035198    0.034641    0.002557   -0.041722   -0.000236   -0.003291    0.008241    0.032001    0.481512   -0.056107    0.429310    0.863649   -1.607060    0.306965    0.343337   -0.076126    0.102216    0.132948   -0.197221    0.369785   -0.543677    0.760309    0.229513   -0.037794   -1.084484   -0.324675   -5.268020   -0.076430    0.224895    1.009490    1.810066   -0.002748    0.119588   -0.095212   -0.010052    0.035052   -0.020063    0.001345    0.000213    0.011513   -0.021284    0.037353   -0.012777    0.293942    0.262499    0.031068   -1.034934   -0.129319    0.839783   -0.034851    0.033667   -0.078795   -0.611010   -0.603842   -0.681574   -0.003106   -0.055027    0.107852   -0.001964    0.060085   -0.039852   -0.129930    0.131805    0.037762    0.012535    0.040167    0.005967   -0.192405    0.121890   -0.142078   -0.268066    0.408584    0.244208   -0.144081    0.017195    0.021090   -0.020728   -0.005949    0.005842   -0.034348   -0.115518   -0.093614    0.025167   -1.130665    0.220678   -0.346256   -0.626834    0.325348   -0.199579   -0.153029    0.090199   -0.107384   -1.282242   -0.142835    0.146838    3.243269    0.887854    0.252252    3.168440   -1.085946    0.074503   -0.139193    0.088364    0.230743    0.010115    0.192357    0.083470    0.031239   -0.011086    0.576384   -0.433978   -0.135497   -0.199136    0.229047   -0.083704
 13Z    -1.123215    0.818022    0.348380    0.145134    0.043073   -0.072420    0.028461   -0.066572    0.032484    0.009837   -0.019814    0.000376   -0.010464   -0.039727    0.005010   -0.025796   -0.011528   -0.019254   -0.001999   -0.016655   -0.609042   -0.762552   -2.820618    1.712416   -0.598325   -0.796405   -0.004948   -0.029067   -0.205475    0.628769    1.991146    0.343173    3.830763   -0.980956   -1.926041    3.306414    0.891212   -0.076371  -56.942833    0.386961    3.078460    1.918824    0.176382   -0.559532    0.089558    0.096261   -0.037807    0.039627   -0.032455   -0.022015    0.002095   -0.009943   -0.106792    0.035354    0.305768    0.401843   -0.052444   -2.774320    1.398544    1.152599    0.051655   -0.083980    0.108904    2.802451   -1.044167    1.415704    0.189203   -0.140140    0.675284    0.145463   -0.274192    0.086011   -0.016876    0.073103   -0.402873   -0.031840    0.049390    0.079943    0.226268   -0.311265    0.088142   -0.471199    0.876787    0.189351   -0.411934    0.000539   -0.026930    0.901048    0.147394    0.040909    0.395263   -0.404897    0.086877   -0.185340    2.078649    0.590738    0.529423    2.024206   -0.977612   -0.105130   -0.062981   -0.210216   -0.001297   -2.241243    0.891942    5.143765    0.869533   20.795255   -5.859701   -1.110004   22.321886   -0.161752    0.316959   -0.141053   -0.279606    0.331283   -0.185362    0.081705    0.050404   -0.251082    1.505745   -1.108294    0.508822   -2.129383    0.585154   -1.086367
 14X    -0.592027    0.471732    0.122162   -0.205908   -0.320249    0.022685    0.118143   -0.013807   -0.048616   -0.039503    0.063192   -0.009950   -0.018278    0.231021    0.186876    0.089733    0.040942    0.006004   -0.618877   -0.224486    0.491105   -0.038393    0.001020   -0.004048    0.063613    0.108374   -0.038220    0.112304    0.167895   -0.370484    0.056451   -0.017301    0.033070   -0.205567    1.340027   -0.375990   -0.644408    0.224893    0.386812   -5.780677    0.511965    1.075252   -0.086707    0.158254   -0.068477    0.213476   -0.016424   -0.002680    0.079118    0.136335    0.051226   -0.007826    0.006884   -0.033140    0.948168    2.031065   -0.322419    0.082307   -0.152791   -0.054436    0.039564   -0.016298   -0.015437    0.658105   -1.987347   -0.284447    0.033198    0.021587   -0.003210    0.040068   -0.242493    0.071294    0.042045   -0.302941   -0.321366    0.043678    0.273781    0.095092    0.064811    0.016625    0.040308   -0.207167   -1.506878   -0.413313   -0.123985   -0.142476   -0.088890    0.192796   -0.007727   -0.016882    0.091192    0.002629    0.012180    0.034557   -0.086921   -0.064231    0.010817   -0.373874    0.423557   -0.748283   -0.561672    0.177554    3.174595    1.425155   -0.665372    3.330141   -1.844015   -0.528848    0.022739    0.092180   -0.012434    0.053457    0.067252    0.009958   -0.216288    0.050287    0.022167    0.090768   -0.082235   -0.045507    0.007775    0.480338    0.555852   -0.159725   -0.023496    0.005242
 14Y     1.019994   -0.815890   -0.262832   -0.085843   -0.113249    0.077050    0.047313    0.094379   -0.084546   -0.016415   -0.012833    0.030510    0.135752    0.034738   -0.210095   -0.009228    0.007124    0.019668    0.047256    0.817402   -2.925774   -0.003829   -0.466882    0.031194    0.709069    0.579279   -0.400550    0.311476    0.386080   -0.937870    0.083557    0.068434    0.387144    1.421011    4.026621   -1.269685   -0.032394    1.009382    3.078470    0.512587  -55.387829    2.259536   -0.214037    0.586339   -0.156292    0.393021   -0.032635   -0.004702   -0.026254    0.017639   -0.007920    0.003539    0.154927   -0.010928    2.828371    2.639219   -0.569074   -0.719171    0.632996    0.475518   -0.019254    0.043085   -0.091344   -2.431760    2.618805    0.526190    0.027756    0.048778    0.102735   -0.141129    0.340622   -0.068281   -0.201019    0.329149    0.765680    0.184562    0.417925    0.100998   -0.089892    0.033277   -0.344207   -1.433453    3.935096    1.251352    0.252879    0.485193    0.262450   -0.330870    0.018922    0.081410   -0.003505   -0.072351    0.001623   -0.549047    0.257539    1.480875   -0.495400   -1.715865    1.508186   -1.448432   -0.992150    0.397854    1.423587   22.550516   -7.321654   -2.151539   19.326707    5.332023    0.595760    0.243058   -1.592579    0.166119   -0.296995    0.117720   -0.068782    0.103426    0.160994   -0.134996   -0.321858   -0.153061    0.416554   -1.639302   -1.857710    0.026085    0.061180   -0.180074
 14Z     0.119606   -0.118122   -0.082561    0.202195    0.251795   -0.049520   -0.134835    0.045060   -0.005034    0.021515   -0.024932   -0.007820    0.110238   -0.156311    0.015052    0.018710   -0.036726   -0.034808   -0.057164   -1.610474    1.938876   -0.100408    0.010215    0.282090   -0.351343   -0.237998    0.212295   -0.076412   -0.109334    0.035326    0.179260    0.081134    0.373608   -0.345475   -1.081041   -0.332138   -0.059607    1.810137    1.919396    1.075333    2.259128  -11.109252   -0.038905   -0.111791    0.057084    0.016511   -0.003180    0.017818   -0.117477   -0.153186   -0.037481    0.001909   -0.000340    0.048360   -0.035171   -0.052859   -0.542512   -0.329179    0.209379    0.196117    0.011291   -0.011344    0.042955    0.101733   -0.060732   -0.613423    0.020216    0.014987    0.058709   -0.011530    0.059465    0.028009   -0.022131    0.231798   -0.012888   -0.005347   -0.068674   -0.000832    0.191553   -0.060586    0.345553   -0.301335    0.794441   -0.475797   -0.038243    0.053743    0.014305    0.013372    0.023230    0.035996    0.084344   -0.000958    0.036990    0.397817    0.037710   -1.268291    0.309356    0.428765   -0.188291    0.199108    0.167485   -0.095052   -0.663910   -7.482791    6.076074   -0.670959    5.379047    4.855006    0.448468   -0.036385   -1.192576   -0.026728    0.016348   -0.053648   -0.199976   -0.019686   -0.175056   -0.034519   -0.012574   -0.016834    0.300417   -0.423930   -0.083534   -0.202301    0.000087   -0.212268
 15X    -0.285587   -1.365837    1.116921   -0.052842    0.035112    0.103983   -0.039223    0.112283    0.128968    0.126705   -0.014089    0.073861    0.005190    0.005733    0.059046    0.044538    0.025162    0.010087    0.356351    0.172267   -0.451737    0.221801    0.520863    0.045465    4.295495   -0.187141   -0.392322    0.125245   -1.013961   -2.059460    0.079198    0.030113    0.057163   -0.282310   -2.211640    0.576228   -0.073151   -0.002745    0.176395   -0.086706   -0.214059   -0.038906  -40.094537   22.109573   -0.945636   -0.310468    0.199944    0.012488    0.010467   -0.037853   -0.020254    0.766227   -2.645787    0.134274    0.106068    0.091196   -0.238254   -0.029841    0.081599   -0.035933    0.679544   -0.499484    2.647446   -0.391114    0.367287   -0.095657    0.108897   -0.212248    0.251637    3.354629    0.455892   -0.732218   -0.000307    0.083966   -0.445461    0.175446   -0.445974   -0.336065    0.811490    0.207523    0.522651    0.049308   -0.032069   -0.096905   -0.200162   -0.221315   -0.038865    0.304354    0.280707   -0.110168    0.008406   -0.170097    0.271603   -1.912667   -1.435954    0.225287   13.236619   -9.703489   -3.656577    0.124694   -0.219013    1.187947   -0.141102   -0.038981    0.351791    1.076776    0.464265   -0.603804   -0.066800   -0.310793   -0.015265   17.842882   -5.478134    4.073714    0.132414   -0.144342   -1.464125    0.003709    1.290785   -0.310667    0.084886   -0.005029    0.236782   -0.164520    0.075760   -0.175460
 15Y    -0.241196    0.343750   -0.014274    0.042585   -0.208323   -0.141102    0.079695   -0.006711   -0.081577   -0.037319    0.077026   -0.075427   -0.025442    0.012916   -0.026605   -0.003866    0.011401    0.027757   -0.103093   -0.029387    0.053552    0.072523   -0.111781   -0.081042   -0.965579   -0.701046    0.139669   -0.868384    0.257904    2.082851   -0.015650    0.043650   -0.085087   -0.820102    2.835644   -0.835687    0.090879    0.119585   -0.559508    0.158240    0.586322   -0.111791   22.105403  -21.461863   -2.103665    0.194159   -0.166992    0.052580    0.006425    0.038269    0.003470   -2.043212    2.921310   -0.112514   -0.124463   -0.098144    0.160554    0.087335    0.045399   -0.095984   -0.694961   -0.376560   -1.245613    0.410468    0.180880   -0.186575   -0.114062    0.254557   -0.398056   -0.334117   -1.033161    0.163725    0.049322   -0.067477   -0.068594   -0.247261    0.568603    0.403757   -0.216178   -0.078836   -0.184006    0.004698    0.091675    0.022821    0.206276    0.349750   -0.038154    0.087863    0.045466   -0.085768    0.014644    0.085010   -0.132919    0.428643    0.492932    0.004534  -10.062175   12.828957    3.460280   -0.002622    0.276592   -1.201252    0.084598   -0.254632    0.022017   -1.216575   -1.112609    1.203947   -0.123831   -0.060476    0.367354   -5.585844    5.191964   -1.740445   -0.144627    0.097777    0.631571    0.093559   -1.603318    0.431662   -0.171448   -0.205931    0.074388   -0.055305   -0.180091    0.299156
 15Z     0.284410    0.118495    0.007075   -0.008189   -0.158382    0.025438    0.036751   -0.031524    0.090943    0.051112    0.014707   -0.186108   -0.023171    0.029330   -0.059306    0.024173   -0.005279   -0.047578   -0.018590   -0.037785    0.013512    0.038650   -0.096463    0.011559    0.236720   -0.008873   -0.541008   -1.186162    1.262628    1.655762    0.051229   -0.069898    0.068247    0.371062   -0.991316   -0.455387    0.005050   -0.095202    0.089546   -0.068475   -0.156281    0.057083   -0.944050   -2.102642   -8.701254   -0.022485    0.004033    0.258219    0.033336    0.073512    0.002275   -0.181147    0.418524   -0.517748   -0.263067   -0.186240    0.148119   -0.006170    0.001254    0.030596    1.598860   -0.678657    1.827420   -0.103908   -0.208591    0.008568   -0.015925   -0.066998   -0.019327   -0.824377   -0.014033   -0.670892   -0.085383   -0.058933    0.063088   -0.100500    0.178137    0.331017    0.211480    0.041524    0.316318   -0.083538    0.003142    0.063997   -0.077836   -0.016569    0.033456   -0.099614   -0.117307    0.038592   -0.006929   -0.312675    0.195875   -0.122263    0.125116   -0.104725   -3.887639    3.672254    4.583587    0.227053    0.257592   -1.185640    0.266172    0.182516   -0.072142    0.064567    0.387661   -0.119864   -0.014384    0.086894   -0.145681    4.373521   -1.835674    4.399705    0.042227    0.121960   -1.209722    0.129281   -0.087397   -0.089682    0.102013    0.035576   -0.139924   -0.003863    0.321863   -0.054005
 16X     0.008291   -0.048039    0.077628   -0.084300    0.030678   -0.048941   -0.050195    0.031202    0.036128    0.000987   -0.000896    0.002561   -0.012648   -0.017651    0.032900    0.000836   -0.001129    0.010971    0.508090    0.067071    1.013286    0.366787   -0.461091    0.176527    0.792789    0.281178    0.380940    0.370871   -0.673994    2.192253    0.160327   -0.235551    0.019948    0.017445   -0.042351    0.245862    0.032506   -0.010050    0.096263    0.213462    0.393012    0.016531   -0.310474    0.194159   -0.022490  -42.711791   23.032199   -1.378514    0.030352   -0.012375    0.020133    0.122996   -0.626944   -0.313008    4.350137    0.699521    0.760674    0.114973   -0.065033    0.001830    0.523763   -0.871326   -2.825689   -0.032749    0.079125    0.006816    0.076753   -0.313192   -0.584129    0.097855    0.094370   -0.311614    0.065905    0.028999   -0.093585    1.535550   -2.483070   -0.794497    4.080972   -0.962692    1.049841    0.533427   -0.098049   -0.112415    0.362859   -0.062827   -0.159871   -0.109085   -0.242598   -0.078851    0.329288   -2.261551   -0.226937   -1.741402    0.442529   -1.624924   -0.062846   -0.426379   -1.225983   17.816506   -8.217465    5.882250   -1.771457   -0.814229   -0.557832   -0.008651   -0.205986   -0.149522   -0.142798    0.269522   -0.138055    0.345273    0.030391    1.370277   15.449976   -8.700577   -4.557432   -0.822605    1.014038    1.163688   -0.296757    0.096372    0.179923   -0.151218    1.070677    0.467057
 16Y    -0.095940   -0.098537   -0.044050    0.119827    0.013768    0.057566    0.017420   -0.058078    0.010309   -0.007614   -0.023634    0.002264   -0.011136   -0.018219    0.002203   -0.011593   -0.023549   -0.009349   -0.098067   -0.030651   -0.147351   -0.111485    0.054536   -0.027608   -0.293784   -0.157472   -0.190004   -0.864290    0.026056   -1.944817   -0.348802    0.348550   -0.068659    0.057515    0.104397   -0.217666   -0.000483    0.035053   -0.037810   -0.016429   -0.032639   -0.003175    0.199950   -0.166993    0.004034   23.026696  -19.509466    0.055368   -0.045134   -0.020568   -0.016010   -0.175005    0.580974    0.223691   -0.111948   -0.742558   -0.016451   -0.060793    0.034173    0.007366   -0.711103   -0.160924    1.592090    0.073200    0.050029    0.006068   -0.163202    0.323514    0.779192   -0.062619    0.005280    0.179734   -0.009816    0.008087    0.049392   -2.463242    2.230131    0.920671   -1.006272   -0.429533   -0.203533   -0.017922   -0.039387   -0.022931   -0.443903   -0.003090    0.178089    0.181565    0.341640    0.079553   -1.614135    3.070121    0.406592    0.547308    0.018751    0.342511   -0.053078    0.351854    0.916116   -8.181772    7.464490   -3.260944    0.164877    0.109826    0.041929   -0.105008   -0.101576    0.074658    0.210244   -0.096178    0.124451   -0.181139   -0.104157   -0.885103   -8.682112    9.072804    3.121728    0.942957   -0.921959   -1.318849    0.157491    0.072055   -0.039136    0.248777   -1.576920   -0.722131
 16Z     0.069198    0.135727   -0.132698   -0.044766    0.006395    0.009598    0.011574    0.016641   -0.044290    0.001162    0.001813    0.016384    0.007208    0.004370   -0.006665    0.009747    0.002456   -0.003598    0.118397    0.017722    0.030131    0.094668   -0.007918    0.030666    0.320468    0.160368    0.186710    1.304562   -0.865580    1.729664   -0.013105    0.004158    0.033972   -0.033651   -0.183361    0.309039    0.011736   -0.020064    0.039629   -0.002672   -0.004691    0.017819    0.012495    0.052583    0.258226   -1.377752    0.055767  -10.651024    0.017798   -0.002724   -0.022734   -0.039771    0.364893    0.255130    0.110455    0.013006   -0.509099    0.005155    0.005140    0.022910   -1.528568    1.046658    2.037346   -0.055572   -0.093616    0.044059   -0.038009    0.082199   -0.032739   -0.162653   -0.137979    0.328277   -0.023363   -0.014933    0.051368   -0.622311    0.750041   -0.391965    0.889113   -0.138882   -0.463949    0.072854   -0.031289    0.018570   -0.047525    0.057892    0.009283   -0.039104   -0.034721    0.024894    0.133627   -0.393624   -0.453548   -0.521968   -0.068119   -0.127425   -0.177187   -0.273117   -1.180641    6.223991   -3.413817    5.534612   -0.214801   -0.088359   -0.095963    0.109781    0.145220   -0.169595   -0.009386    0.030225   -0.019480   -0.064722   -0.093648   -1.276696   -4.795568    3.402823    4.796665    0.229024   -0.475660   -0.128693    0.026943    0.020402   -0.005388    0.032503   -0.034397   -0.068761
 17X    -0.008061   -0.057152    0.018692   57.949328   56.363695    1.393545   -0.912128   -1.321809    0.013439    0.332589    0.365459   -0.059138    0.009389    0.150325    0.110945   -0.066876    0.107850   -0.110781   -0.005554    0.188848   -0.020795    0.020187   -0.030969   -0.029543   -0.148886    0.174937    0.138973   -0.144987    0.015051   -0.015601   -0.001260   -0.003361    0.018984   -0.076689    0.055445    0.103975    0.021402    0.001343   -0.032505    0.079128   -0.026191   -0.117476    0.010464    0.006433    0.033334    0.030355   -0.045136    0.017806  -57.635341  -56.135438   -1.451010   -0.115786   -0.184167   -0.003072   -0.081581   -0.012942   -0.014584    0.053232    0.032827   -0.082193    0.034703   -0.008545    0.011792    0.027126    0.014334   -0.019435   -0.033196    0.009736    0.034032    0.041654    0.052951    0.038369    0.249081    0.501318    0.033972   -0.175144    0.013025   -0.079284    0.046818    0.074729    0.041323    0.042593    0.137876   -0.114216   -0.048705    0.017252   -0.128813    0.002432   -0.000617    0.004312    0.010871   -0.017321   -0.008872    0.080373   -0.073654   -0.041425    0.216295   -0.116243    0.005870    0.239438   -0.043034   -0.024164    0.045173   -0.135508    0.140897   -0.056752   -0.027259    0.082333   -0.025629   -0.005307    0.018090   -0.098429   -0.011135   -0.132095   -0.101486    0.053607    0.012881    0.190807   -0.000955    0.128822   -0.019665   -0.078979    0.115298    0.022716   -0.001319   -0.032682
 17Y    -0.013613   -0.043279    0.037288   56.074156   56.223087    1.380179    0.549821   -1.151677    0.039155   -0.175875    0.211790    0.023505    0.069395    0.089557    0.115543   -0.001516    0.158581   -0.253883    0.024080    0.254271    0.020733    0.002563    0.020166    0.024485   -0.111957    0.181440    0.152637   -0.287959    0.154484   -0.019522    0.000321   -0.019342    0.016033   -0.102926   -0.065808    0.086790    0.031178    0.000223   -0.022009    0.136308    0.017653   -0.153167   -0.037875    0.038264    0.073508   -0.012377   -0.020547   -0.002727  -56.137321  -56.345728   -1.452409   -0.124672   -0.113888    0.186936   -0.053826    0.068062   -0.070412    0.059359   -0.003360   -0.046402   -0.013759    0.012709    0.017917   -0.012137   -0.023934   -0.010205   -0.000018   -0.004004    0.033699   -0.030383    0.057742    0.022617   -0.004701    0.293695    0.026793   -0.087873   -0.051027   -0.082147    0.087589    0.112872    0.081352    0.110347    0.150852   -0.168859   -0.011708    0.006630   -0.176177    0.009171    0.003480   -0.012867    0.011066    0.023746   -0.011059   -0.054311   -0.208308   -0.098202    0.130989    0.040922   -0.098274    0.041688    0.068955    0.095184   -0.112325   -0.135916    0.201505   -0.006512    0.064768    0.008345   -0.024508   -0.029716    0.003344    0.101828   -0.022240   -0.034609   -0.018583   -0.055608   -0.056652    0.061465    0.118903    0.011784   -0.058837   -0.062612    0.098080   -0.005749   -0.015863    0.012168
 17Z     0.022059    0.012497   -0.059783    1.259919    1.320910    1.002986    0.075806    0.108622   -0.890859   -0.085613   -0.051617    0.089024    0.155432    0.227490    0.254747    0.001965   -0.137033    0.018182   -0.003545    0.003737   -0.030940    0.003448    0.006517    0.008066   -0.013275    0.034475    0.002956   -0.035751    0.042678   -0.064196   -0.009681    0.000479    0.006422   -0.019993    0.002231    0.005327   -0.017071    0.011515    0.002123    0.051224   -0.007958   -0.037484   -0.020253    0.003468    0.002283    0.020128   -0.016012   -0.022736   -1.450505   -1.452355   -0.664353    0.049279    0.100253   -0.081903    0.005673   -0.072947   -0.025537   -0.069062    0.024542    0.033946    0.006408   -0.003448   -0.005523   -0.004798    0.002922    0.015721   -0.003630    0.013907    0.042936   -0.028614   -0.025557   -0.028395   -0.031274   -0.036206    0.096713    0.012746   -0.019967   -0.001635    0.017063    0.022187   -0.005155   -0.009065   -0.006483   -0.033962   -0.014934    0.004618    0.068121    0.001706   -0.007309    0.036924    0.000358    0.018749    0.019441   -0.026016   -0.068128    0.009271    0.052165   -0.028504    0.043792    0.034923    0.009285    0.104780    0.026803    0.024186    0.024187   -0.003000    0.006813   -0.010451    0.058610   -0.035565   -0.011759    0.005289   -0.000455    0.095977   -0.071910   -0.003828   -0.018337   -0.009879   -0.056683    0.057315    0.049192    0.028782    0.036155    0.017674   -0.000810   -0.084388
 18X     0.036447   -0.425310    0.482391    0.170415    0.029422   -0.106714    0.082684   -0.023557   -0.026946    0.005686    0.029718   -0.012361   -0.041751    0.038576   -0.049132   -0.017859   -0.024497    0.093920    0.032379    0.014894   -0.009341    0.121151    0.000402   -0.014241    0.217864   -0.005188   -0.025906    0.107907   -0.179194   -0.433730    0.122674   -0.011808    0.149316    0.070628   -0.293484    0.074773    0.047984   -0.021285   -0.009943   -0.007827    0.003539    0.001908    0.766267   -2.043105   -0.181139    0.123001   -0.175016   -0.039766   -0.115794   -0.124746    0.049278   -5.714997    2.236920   -0.893313   -0.145577   -0.181490   -0.064829    0.170185    0.020744   -0.019594   -0.603889    0.028436    0.146601   -0.100981    0.141023   -0.068184   -0.554081   -0.517664    1.019715   -0.223149    1.663165   -0.313270    0.099462    0.209016   -0.342617   -0.079803   -1.590260   -0.451063    0.073772   -0.016323    0.033124    0.038521    0.189927    0.088067    0.510658    1.836399   -0.431399   -0.009934    0.088002   -0.014108   -0.053618    0.055017    0.075572   -0.221871   -0.017460    0.016514   -0.694527    0.571365    0.321474   -0.024504    0.558168    0.578680    0.107625   -0.062028   -0.045771    0.083380    0.072078   -0.039579   -0.246010   -0.000397   -0.008366    3.168227    0.164186   -0.031090   -0.031534    0.062326   -0.013288    3.143606   -1.823335    0.810813   -0.605598   -0.396537    0.086700    0.192781   -0.080640   -0.383160
 18Y    -0.372481   -1.274047    1.259806    0.161005    0.029962   -0.060784    0.000070    0.084382    0.037269    0.089468   -0.081420    0.117409    0.031162    0.041447   -0.062847   -0.077971    0.019227    0.119472    0.009124    0.041760    0.115989    0.010201   -0.080347    0.007208   -0.456325    0.009971    0.052479   -0.288234    0.380240    0.950782   -0.087365    0.056624   -0.367410   -0.195232    0.478904   -0.091518    0.000254    0.037351   -0.106793    0.006883    0.154928   -0.000341   -2.645771    2.920837    0.418781   -0.626906    0.580939    0.364872   -0.184215   -0.113934    0.100248    2.239715  -53.113177    2.220837    0.187070    0.513475    0.203156    0.421919   -0.053929    0.001717   -0.005029    0.743830    2.743546   -0.114014    0.417702   -0.187529   -0.360183    0.630588   -2.748148    1.604399    3.549445   -0.792013    0.280215    0.413553   -0.796139   -1.666951    3.704923    1.137540    0.130472    0.055387    0.320400    0.193827    0.411335    0.162353    2.596708    3.098567   -0.895899    0.562543    0.445952   -0.434317    0.055181   -0.453051   -0.023780    0.104689    0.098627   -0.152410    1.395045   -1.125890   -0.649979    0.521646   -1.718948   -1.547399   -0.121188   -0.343342   -0.182384    0.053131   -0.309921    0.158341   -0.084136    0.110362    0.163686    0.372036   19.455330    5.378694    0.272854    0.264426   -1.411547   -1.861943   20.708425   -7.192315   -1.608921   -0.941902    0.174760   -0.542751    0.151411    1.494206
 18Z     0.235345    0.275411   -0.035839   -0.142297   -0.428751   -0.085288   -0.011116    0.427992    0.308487   -0.005032    0.109581   -0.154812   -0.041583   -0.113088    0.062898    0.088832    0.001393   -0.067417    0.001877    0.015983    0.034328    0.098902    0.000887    0.041238    0.023131    0.039168    0.033102   -0.019813    0.058470   -0.006744    0.201844   -0.095122    0.423784   -0.011192    0.041630    0.013996   -0.001302   -0.012778    0.035356   -0.033144   -0.010923    0.048370    0.134012   -0.112532   -0.517733   -0.312997    0.223684    0.255124   -0.003134    0.186829   -0.081906   -0.893285    2.220449  -11.638122   -0.034233    0.080392    0.008328   -0.048706    0.012269   -0.004201    0.030461    1.570934    1.918250   -0.066617   -0.072408    0.033274    0.396974   -1.713966    2.213258   -0.328160   -0.635481   -0.615608   -0.121923   -0.312432    0.026105   -0.378016    0.840101   -0.495302    0.230202    0.065117    0.324562   -0.053489   -0.113685   -0.002570   -0.407586   -0.585198   -0.483682   -0.323170   -0.252939    0.196686   -0.059889    0.008956    0.292380   -0.177107    0.002090   -0.179647    0.121854   -0.126824   -0.079912    0.314148   -0.389932   -0.104066    0.009069    0.019362   -0.033386   -0.000446    0.001597   -0.013344   -0.161310   -0.032280   -0.205346   -0.021504    5.256434    5.007877    0.136954    0.008120   -1.226273    0.756509   -6.826914    6.128604    0.370650    0.215050   -0.048776    0.506285    0.153351   -1.326031
 19X     0.056505   -0.021137    0.177366    0.115286   -0.041753    0.051902   -0.042559   -0.139377    0.098644   -0.025878    0.018266    0.015393   -0.028865   -0.032021    0.075443    0.002760    0.011891    0.025944    1.257245    0.569302    2.939535   -0.075401    0.194368    0.287556   -0.416892   -0.214017    0.028331    0.584391    1.316672   -2.447800    0.106169   -0.025931    0.066017    0.173604    0.632616   -0.429756    0.061380    0.293952    0.305772    0.947964    2.828376   -0.034777    0.106068   -0.124460   -0.263063    4.350179   -0.111735    0.110330   -0.081565   -0.053817    0.005673   -0.145575    0.187085   -0.034235  -47.460584  -22.886547   -1.618228    0.368083   -0.472424   -0.158708    0.338834   -0.185330   -0.505596   -0.287061    0.246091   -0.071014   -0.040792    0.046045    0.222764    0.058242    0.035643   -0.095533    0.061373    0.038182   -0.589317   -0.270098    2.302132    0.856180    0.890168   -0.163117    0.546430    3.495594   -1.114078   -1.533033   -0.455944   -0.394566   -0.133323   -0.045489   -0.076733   -0.033343    0.257729   -0.539285    0.063515    0.443680    0.094213   -1.814163    0.297552    0.212774    1.505391   15.469475    9.911335   -1.910971   21.182243    6.497825    3.105152    0.308627   -1.729098   -0.312022   -0.191491   -0.064098   -0.172554   -0.156011    0.051719    0.308523   -2.037797    1.416544    0.457681    1.064517   -0.537837   -0.772091   -0.165237    1.735852    1.713924   -0.070429    0.286477   -0.037937
 19Y     0.164335   -0.174307   -0.095923    0.072024   -0.022191    0.105804   -0.000686   -0.042334    0.042110   -0.016916   -0.014289   -0.013824   -0.043474    0.001406    0.017410   -0.000658   -0.006079   -0.012833    0.781814   -0.510629    1.140756   -0.032052    0.072128    0.132707   -0.216679   -0.168625   -0.064280    1.056112    0.341062   -1.965493    0.006011    0.048243    0.085737    0.242396    0.665328   -0.425815    0.035396    0.262494    0.401837    2.031089    2.639721   -0.052912    0.091198   -0.098146   -0.186244    0.699673   -0.742492    0.012937   -0.012988    0.068044   -0.072956   -0.181475    0.513476    0.080400  -22.880643  -19.105858    0.390544   -0.128701    0.042927    0.069022    0.090208   -0.034197   -0.040375   -0.272172    0.426493    0.011864   -0.062667    0.140888    0.529372    0.012988    0.098525   -0.012829   -0.056240   -0.060730    0.108495    0.899109    2.715532    1.229691    0.168963   -0.057256    0.141546    0.018127   -0.932133   -0.069063   -0.376901    0.013339    0.184864   -0.062434    0.027925    0.064376   -0.021952   -0.095567    0.066431    0.184706    0.134065   -0.657580    0.156190    0.188165    1.228034   10.071436   11.024690   -1.400643    6.331646    5.390779    1.189239    0.153555   -1.891262   -0.392511    0.113074   -0.167977   -0.292165   -0.080568   -0.208806   -0.020517   -0.349266    0.345797    0.020997    1.086944   -1.040731   -1.139773    0.264967    0.275135    0.004271    0.064514   -0.062552   -0.342707
 19Z     0.054873   -0.017708   -0.105508   -0.026050    0.000911    0.046593    0.013122    0.070022    0.041000    0.015147    0.010474    0.002673    0.048835    0.024619   -0.037320    0.018987    0.022006   -0.040309    1.716709    0.633413    1.331980   -0.028303    0.307495    0.158722   -0.006695   -0.030861    0.256143   -1.379489   -1.213930    1.175756    0.039251    0.070401    0.066897   -0.105209   -0.217201    0.309479   -0.031034    0.031063   -0.052451   -0.322432   -0.568855   -0.542505   -0.238250    0.160552    0.148117    0.760531   -0.016443   -0.509089   -0.014551   -0.070406   -0.025532   -0.064828    0.203162    0.008330   -1.616816    0.390165   -6.386397   -0.122468    0.121234    0.026292   -0.015411    0.032175   -0.048740   -0.065883   -0.013261    0.023514   -0.001499    0.080282    0.136362   -0.073954    0.005308    0.055519   -0.109518   -0.045991    0.133391    0.427760    1.187298   -0.284982    0.267468   -0.007546    0.338310   -1.048803    0.168814   -0.427667   -0.116933    0.161337    0.032639   -0.011487    0.021326    0.056500    0.065558    0.025300    0.028100    0.089484   -0.161307   -1.225763    0.109522   -0.098401   -1.074599   -2.187320   -1.610991    3.339107    3.388922    1.346451    3.770446    0.114595    0.235900   -0.047527    0.054719   -0.323616   -0.009873    0.247651   -0.224107   -0.010908   -0.343611    0.045732   -0.029020    0.146350   -0.481579   -0.228636    0.366070   -0.200056   -0.225362   -0.015013   -0.053180   -0.173683
 20X    -0.002958   -0.262084   -0.749948   -0.006032    0.003283    0.012104    0.344918    0.757488   -0.034088   -0.034691   -0.140514    0.016171   -0.025041   -0.069032   -0.054374   -0.048550   -0.141639   -0.005472    0.116742   -0.318077   -0.603139    0.340434   -2.527556   -0.022688   -0.115448   -0.231619   -0.042896    0.044902    0.007684   -0.099855    4.196534   -0.921210    1.677594    0.079036    0.144910   -0.366124    1.128135   -1.034971   -2.774649    0.082301   -0.719182   -0.329180   -0.029842    0.087335   -0.006165    0.114973   -0.060793    0.005155    0.053217    0.059369   -0.069055    0.170181    0.421919   -0.048683    0.368097   -0.128687   -0.122459  -47.012787   27.496061   -1.034589    0.033201    0.009878    0.078671   -0.352025    0.138269   -0.099329    0.459245    0.074031    0.947686    0.015557    0.020083    0.158227    0.238099   -1.498220    1.854653    0.486437   -0.058644   -0.189544    0.153989   -0.219463    0.040433    1.455890   -2.496095   -1.122419    4.558091    0.494368    0.535708    0.738690    0.249650    0.328569    0.373308   -0.462481    0.127589   -0.180937    1.154084    0.360651    0.040130   -0.086041    0.158173   -0.281408    0.120654    0.177638   -0.868812    1.117560    1.025388    0.609439    0.071368    1.618715   17.846938   -9.816995   -3.212392   -0.025601   -0.237515   -0.105656   -0.168114    0.250824   -0.131437   -1.800074   -1.075326   -0.171738   18.551506  -10.631674    3.768342   -1.647671    0.459000   -1.495586
 20Y     0.020831    0.416063    0.669027    0.039451    0.094794   -0.017660   -0.434049   -0.724433   -0.049845    0.020716    0.089020    0.052273    0.048610    0.004969    0.091699    0.076167    0.112369    0.070252   -0.190239    0.361564    0.840603   -1.833754    3.729543    0.015724    0.209574    0.378795    0.045410    0.003536    0.029329    0.060649   -1.162630   -0.446157   -0.390685   -0.021933   -0.010494    0.178617   -0.905726   -0.129298    1.399093   -0.152777    0.633017    0.209380    0.081605    0.045398    0.001260   -0.065034    0.034173    0.005140    0.032797   -0.003367    0.024570    0.020741   -0.053936    0.012281   -0.472448    0.042923    0.121230   27.489933  -22.948238    0.922608   -0.014197    0.032626   -0.044719    0.181837   -0.164363    0.062033   -0.103609   -0.020594   -0.164318    0.045979    0.061076   -0.213201   -1.212539    0.887095   -2.119844   -0.050166   -0.021171   -0.007354   -0.357544    0.350063   -0.122085   -2.317435    2.179956    1.268987   -0.340630   -0.728605   -0.030550   -0.273521   -0.132850   -0.141433   -0.123666    0.043324   -0.036285    0.309781   -1.767150   -0.581225   -0.179147   -0.143380   -0.105627    0.156075    0.052886   -0.043983    1.002887   -0.976996   -1.134151   -0.220015   -0.111561   -0.922278   -9.723083    9.119129    2.029445   -0.084172   -0.075416    0.066264    0.237317   -0.092047    0.129215    0.237451    0.152432    0.058725  -10.530041    9.730636   -2.560649    0.553068   -0.031123    0.351408
 20Z    -0.264922   -0.158967   -0.529843   -0.000895   -0.095698   -0.000154    0.426728    0.731803    0.125094   -0.101726   -0.106346   -0.017787   -0.065027   -0.127203   -0.025333   -0.039958   -0.146699   -0.033122   -0.020513    0.063269    0.043522    0.182156   -0.503825   -0.528524   -0.054696   -0.061058    0.039660   -0.016303   -0.015763    0.053422    1.370259   -0.284333   -0.215587   -0.109824   -0.133616    0.305187   -1.378866    0.839804    1.152955   -0.054439    0.475531    0.196120   -0.035933   -0.095982    0.030595    0.001830    0.007366    0.022910   -0.082183   -0.046419    0.033943   -0.019591    0.001724   -0.004207   -0.158723    0.069023    0.026291   -1.034147    0.922579   -6.845422    0.008745   -0.006998    0.026489    0.071992    0.023662    0.263370    0.096041    0.003521    0.105631   -0.009929   -0.087029    0.180699    1.111284   -1.502609    0.874073    0.048411   -0.010459   -0.011575    0.020168   -0.012662    0.039933   -0.976275    1.212460   -0.070684    0.174229    0.061203   -0.616220    0.319433    0.124975    0.099236    0.106077   -0.092854    0.019593    0.010841    0.034834   -0.068829    0.091194    0.202318   -0.171891    0.046675    0.017508   -0.007401    0.380991   -0.624413   -0.275774   -0.191571   -0.144078   -1.162159   -3.369641    2.230737    3.603250    0.056228    0.088261   -0.092590   -0.024387    0.052655   -0.019855   -0.139207   -0.093579   -0.088855    4.142008   -2.853403    3.799369   -0.516531    0.040758   -0.255529
 21X     0.004208   -0.432948    0.274460   -0.007444   -0.018433   -0.007456    0.022862    0.035156    0.005574    0.001711    0.011607    0.015020   -0.001072    0.001371    0.014747    0.004634   -0.014007    0.009207    0.162681   -0.012883    0.288011    0.129064   -0.142736    0.090705    0.528362    0.090711    0.066562    0.224282   -0.226055    0.042701   -0.018522    0.039165    0.017056    0.049062   -0.262712    0.107134    0.005303   -0.034851    0.051655    0.039565   -0.019254    0.011291    0.679644   -0.695033    1.598778    0.523872   -0.711157   -1.528497    0.034710   -0.013757    0.006408   -0.603888   -0.004931    0.030444    0.338845    0.090200   -0.015414    0.033203   -0.014197    0.008744   -5.120114    0.072543   -0.065956   -0.090903    0.098816   -0.013975   -0.112675   -0.184057   -0.015047   -0.157389    0.605274   -1.565244   -0.007782    0.064847   -0.224410    0.142696   -0.247090   -0.138550    0.378336    0.074423    1.646542    0.052180    0.019092    0.009055    0.024638    0.013488   -0.027566    0.077841    0.120726   -0.030965   -0.698209    0.266982   -0.192536   -0.882081    0.133750   -0.478205   -0.883111    0.631689    0.012391   -0.831657    0.494789   -0.047932   -0.239383   -0.087983   -0.107154    0.104252    0.125088   -0.122796   -0.027442    0.118163   -0.064393    3.017199    0.055587    2.194045    3.032078   -0.003771   -1.965069    0.028874    0.106462    0.255919   -0.018357   -0.021395    0.037271    0.059927   -0.122680   -0.182558
 21Y    -0.253813   -0.417929    0.267711   -0.015537   -0.008089   -0.046763    0.017516    0.039631    0.023623    0.007128   -0.005327    0.031572   -0.000210   -0.000881   -0.021718   -0.004005   -0.007842    0.023519   -0.005959   -0.041040    0.112655    0.001243   -0.110731   -0.054336   -0.067407   -0.019998   -0.002411   -0.249472    0.115151   -0.015982   -0.213505    0.149563   -0.146225   -0.007933    0.099809   -0.064844   -0.031201    0.033667   -0.083985   -0.016299    0.043088   -0.011345   -0.499433   -0.376560   -0.678603   -0.871313   -0.160938    1.046599   -0.008549    0.012710   -0.003449    0.028435    0.743960    1.570800   -0.185346   -0.034194    0.032178    0.009880    0.032625   -0.006997    0.072539   -5.068250    0.507672    0.013431    0.091298   -0.099252   -0.045863    0.579099   -0.006931    0.370333   -0.260982   -1.176409    0.065240    0.071916   -0.138387   -0.241476    0.399758    0.235964    0.436941   -0.493781    0.680038    0.013321    0.029906    0.017903    0.210795    0.239292    0.029509    0.274878    0.331338   -0.077178    0.071291    0.967739   -1.740256   -0.119421    0.237358   -0.104141    0.333871   -0.208474    0.134049    0.653192   -0.388221   -0.159748    0.098666    0.040672   -0.008480    0.009601   -0.164167    0.135232    0.197817    0.002991    0.182970    0.074538    2.840852    0.912275   -0.029340    2.894012   -1.258468    0.036505   -0.970547   -0.252510   -0.182315   -0.139836    0.048320    0.051233   -1.118650    0.165830
 21Z     0.381103    1.426859   -0.946634   -0.054500   -0.096115   -0.150564    0.019444   -0.049338   -0.206745   -0.022355    0.033801    0.020354    0.012388    0.013899   -0.057255   -0.008567    0.022821    0.067062    0.189190   -0.078416    0.609022    0.379856   -0.393975    0.117802    1.039441    0.121120    0.025921   -0.013036    0.038854   -0.605683    0.263513   -0.350898    0.069714    0.195789   -0.420383    0.094018    0.046558   -0.078792    0.108905   -0.015437   -0.091345    0.042954    2.646878   -1.245188    1.826837   -2.825135    1.591386    2.036698    0.011788    0.017920   -0.005526    0.146576    2.743224    1.917470   -0.505614   -0.040366   -0.048731    0.078669   -0.044719    0.026488   -0.066279    0.507723  -65.551918    0.119601   -0.431871    0.144489   -0.012331    0.006535   -0.587780   -1.429129   -1.621948    3.450911   -0.005063   -0.057638    0.529578   -0.524913    0.875809    0.158784    2.425360    0.246881    3.064600   -0.027623    0.046576    0.075514    0.203374    0.366450   -0.071954   -0.500191   -0.701157   -0.001142   -0.168504   -3.201829    2.003296   -1.977757    0.483224   -1.046510   -1.686769    1.218723    0.707683    1.859674   -1.185647    0.860732    0.115607    0.059902   -0.194020   -0.055882    0.307043   -0.170975   -0.244318    0.281898   -0.186091    2.039441    0.814307   24.994183   -1.920694   -1.114330   25.415235    0.268415   -2.009131    0.773342   -0.098815   -0.074866   -0.128550   -0.279754    2.063001    0.818488
 22X     9.109943   -7.364973   -1.011423   -0.125475   -0.056151    0.067633    0.219694    0.540427    0.104412   -0.032597   -0.037009   -0.004651   -0.043768   -0.074116   -0.037070    0.009987   -0.052934    0.011279    0.061974   -0.316520    0.316761   -0.077855   -0.200659    0.307291    0.413552    0.447053   -0.085346   -0.021470    0.151713   -0.558886    0.653479    0.199978    0.616923    3.129822    1.202729   -1.474558    1.088809   -0.611079    2.802184    0.657876   -2.431336    0.102182   -0.391106    0.410464   -0.103916   -0.032747    0.073196   -0.055572    0.027083   -0.012132   -0.004772   -0.100976   -0.114022   -0.066622   -0.287069   -0.272171   -0.065884   -0.352029    0.181834    0.072002   -0.090897    0.013426    0.119611  -44.072434   20.745679   -2.915980    0.263078    0.140629   -0.319773   -0.316374   -1.497331    0.597682    0.000824   -0.984961   -1.230120    0.044871   -0.037203   -0.105307    0.089763    0.013661    0.062864    0.164000   -0.511961   -0.242324    0.056775    0.024499   -0.166872    2.710234    0.079588   -0.197149    0.196143    0.404583    0.092404   -0.224494    0.041993   -0.176782   -0.206357   -1.933849    1.314048    0.102966   -0.023633    0.311815    0.263001    1.653102   -0.421413   27.206861   -8.646926    3.369594    0.565032   -0.106912   -1.776054    0.924340    0.334400   -0.386113   -0.065416   -0.252746   -0.000144   -0.101021   -0.047345    0.312254    0.060107   -0.052623    0.876678   -1.478129   -1.020361   -0.050889
 22Y    -7.354885    8.741386    0.921946    0.089730    0.123581   -0.024195   -0.198579   -0.562799    0.030303    0.003959    0.018504    0.020420    0.063631    0.104311   -0.035558   -0.018989    0.053124   -0.010861   -0.060206    0.300976   -0.414007    0.016799    0.081145   -0.164662    0.084454    0.042840   -0.063664    0.073264   -0.008131   -0.112036   -0.170595   -0.075582   -0.198631    0.119383   -0.977501    0.061567   -0.723217   -0.603836   -1.044538   -1.987405    2.619267   -0.060696    0.367357    0.180883   -0.208612    0.079124    0.050024   -0.093622    0.014346   -0.023942    0.002912    0.141012    0.417751   -0.072411    0.246098    0.426481   -0.013268    0.138275   -0.164363    0.023664    0.098809    0.091301   -0.431932   20.740543  -17.478528    0.266347   -0.055204    0.006013    0.015728   -0.260104    1.804459   -0.846211   -0.577306    0.611111    1.421260   -0.006706    0.101952    0.022751   -0.010947    0.044352   -0.093571   -0.249873    0.527549    0.301531   -0.073915   -0.032785    0.077579   -0.670499   -0.469052    0.073274    0.057223   -0.088537   -0.087430   -0.096345   -0.191788    0.299432   -0.355065    0.248387    0.099870   -0.186434   -0.254199    0.138156   -0.082114   -1.882837    0.514612   -8.577321    6.628182   -1.320694   -0.181515    0.146025    0.655882   -0.842349   -0.953367    0.813251   -0.112728   -0.059784    0.284115    0.077772   -0.198471    0.037934    0.164624    0.296545   -0.852255    0.275898    0.359352    0.066321
 22Z    -1.261279    1.120227    1.759606    0.089481    0.099493    0.004787   -0.235017   -0.532115    0.095712    0.059747    0.061162   -0.016179    0.056739    0.120485   -0.005096    0.016549    0.111935   -0.000830   -0.019060   -0.043691   -0.041046   -0.016744   -0.291112    0.178161   -0.139767   -0.156228    0.030563   -0.093498   -0.044534    0.128397    0.173261    0.016276    0.325453   -1.256793   -0.233970   -0.384840    1.888600   -0.681576    1.415983   -0.284457    0.526003   -0.613429   -0.095678   -0.186586    0.008572    0.006815    0.006066    0.044062   -0.019445   -0.010210    0.015724   -0.068184   -0.187546    0.033279   -0.071014    0.011858    0.023515   -0.099298    0.062027    0.263370   -0.013974   -0.099247    0.144508   -2.914407    0.266715   -5.203156    0.025854   -0.030746    0.024649    0.177047   -0.780163   -0.143311   -0.521827    0.933418    0.478982   -0.073667   -0.001399    0.058996    0.042289   -0.068883    0.069841   -0.112836    0.127346    0.159135   -0.192521   -0.095794    0.087445    0.123419    0.006712   -0.314814    0.078520   -0.048269    0.015819    0.038497    0.361136   -0.053215    0.351526    0.377781   -0.197352    0.071982    0.024958   -0.149851    0.101476   -0.200837    0.024742    3.608956   -1.422916    4.092389    0.069904    0.184911   -1.295807    0.159680    0.459258   -0.164356   -0.030923    0.053168   -0.126082    0.199939    0.176760   -0.071146    0.445082   -0.043332   -0.578418   -0.264974    0.051457   -0.124759
 23X    -0.785917   -0.365127   -0.170979    0.003942   -0.026125   -0.042110   -0.058482   -0.172049   -0.025363    0.003907   -0.019192    0.015279   -0.003410   -0.008745    0.014013   -0.016380    0.002086   -0.000312   -0.003201    0.035961    0.052527    0.057087    0.062692    0.113407    0.028060    0.008460    0.008948    0.029618   -0.056173   -0.065894    0.022010   -0.170622    1.488727    0.038243   -0.020818    0.004711    0.143287   -0.003106    0.189216    0.033197    0.027757    0.020216    0.108913   -0.114073   -0.015925    0.076755   -0.163210   -0.038009   -0.033203   -0.000022   -0.003632   -0.554086   -0.360642    0.396863   -0.040794   -0.062667   -0.001495    0.459280   -0.103608    0.096037   -0.112660   -0.045881   -0.012344    0.263092   -0.055206    0.025851  -11.588995   -1.151461   -2.829673    0.046418    0.099746   -0.072427    0.218549    0.333172   -0.034721   -0.350140   -0.401358   -0.983374   -0.118885   -0.087871   -0.009325    0.105676    0.267204    0.199169    1.618821    1.118655    1.456050    0.943019    0.916313   -1.518906   -0.514525   -0.626769   -0.504228    0.041737   -0.123707   -0.059005   -0.077735    0.068512    0.015223   -0.053567    0.279563    0.119635    0.068715   -0.129852   -0.136363   -0.179391    0.048485   -0.079680   -0.571549   -0.064157   -0.405046    0.060440    0.363436    0.208929    0.186819    0.494509   -0.176913    6.295695    0.343904    8.270064   -1.033515   -0.632011    0.091435    5.243157    0.493995   -5.600576
 23Y    -0.556613   -0.335711    0.056698    0.004921    0.032792    0.059183   -0.066325   -0.096314    0.051414    0.005176   -0.006517   -0.000062   -0.008444   -0.014542    0.024748   -0.006353    0.001445    0.000852    0.033856    0.033598    0.086179    0.001569   -0.136683    0.077801    0.016152    0.035446    0.024952   -0.090981    0.114268    0.223092   -0.401609   -0.523518   -0.763531   -0.017537    0.027152    0.000686    0.003728   -0.055027   -0.140163    0.021588    0.048779    0.014988   -0.212245    0.254561   -0.066997   -0.313178    0.323521    0.082214    0.009738   -0.004003    0.013909   -0.517681    0.630571   -1.713835    0.046049    0.140891    0.080285    0.074038   -0.020593    0.003518   -0.184063    0.579116    0.006591    0.140639    0.006011   -0.030746   -1.151393   -5.693409    0.212439    0.252425    0.349676   -0.234686    0.148104    0.195671   -0.049261   -0.139663    0.029695    1.159647    0.154508    0.130682    0.142412    0.030734    0.120158    0.071527    1.016307   -0.154943    0.694226    1.327417   -0.041608   -1.120821   -0.522161    0.573836    1.496872   -0.205644   -0.020160   -0.209707    0.164981   -0.145459   -0.101709    0.337264   -0.709913   -0.380894   -0.068566   -0.156882   -0.115278   -0.057269    0.009995    0.018026    0.213843    0.303824    0.140219    0.023228   -0.985846    0.336879    0.122124   -0.985295   -0.331615    0.347203    3.198856    0.856525   -0.387295   -0.290559    0.008471    0.411428    3.236437   -0.685047
 23Z     1.198417    0.670900    0.270170   -0.120805   -0.110693   -0.217238    0.021037    0.079234   -0.061788   -0.012402    0.036875   -0.005968    0.009501    0.021698   -0.032844    0.006904    0.008405    0.039090    0.048164    0.083586    0.109056    0.349624    0.418922    0.112802    0.086810    0.047604    0.040652   -0.078601    0.174046    0.599428    1.992844   -0.342139    3.725630   -0.015575   -0.050368    0.076962    0.176223    0.107834    0.675288   -0.003211    0.102735    0.058708    0.251630   -0.398050   -0.019328   -0.584096    0.779184   -0.032735    0.034028    0.033712    0.042926    1.019566   -2.748115    2.212516    0.222751    0.529372    0.136358    0.947705   -0.164313    0.105625   -0.015049   -0.006926   -0.587799   -0.319778    0.015724    0.024650   -2.829937    0.212532  -54.898619   -0.405407   -0.689857    0.138067    0.043563   -0.008205   -0.358724   -0.607686    2.150357    3.381441    0.195296    0.343535    0.045908    0.191803    0.263953    0.144131    2.628118    1.225635    0.715937   -2.622632   -1.425692    1.123040   -0.968573    2.623785    1.841986   -0.238401   -0.360199   -0.179028   -0.105874    0.073522   -0.198036    0.550611   -1.991831   -0.969776   -0.155399   -0.288873   -0.152558    0.050998   -0.032149   -0.249852   -1.974431   -0.711165   -1.169657    0.083899    2.030062    0.754127    0.058323   -2.110459    0.642656    7.814164    0.862551   23.046088   -1.388332   -0.705960    0.261365   -5.535792   -0.750767   18.809342
 24X     1.724136    1.295389   -0.923918   -0.057036   -0.044777   -0.045182    0.148502    0.156173    0.190207   -0.089587   -0.007927   -0.148898   -0.026929    0.009819   -0.023879    0.037792    0.121772    0.089927    0.045396   -0.001483   -0.034419    0.050835    0.034347    0.037498    0.573143   -0.037450    0.011616    0.160090   -0.231129   -0.423235    0.239090    0.110272    0.093725    0.052965   -0.307668    0.103806    0.047536   -0.001967    0.145485    0.040069   -0.141127   -0.011525    3.354763   -0.333945   -0.824546    0.097857   -0.062617   -0.162644    0.041661   -0.030371   -0.028614   -0.223139    1.604506   -0.328354    0.058240    0.012989   -0.073951    0.015558    0.045977   -0.009930   -0.157332    0.370363   -1.429551   -0.316376   -0.260032    0.177052    0.046421    0.252410   -0.405411  -24.078957  -15.331135   13.243503   -0.429115    0.013836   -0.808859   -0.110986    0.107213   -0.022270   -0.137053   -0.065505   -0.134192   -0.011072    0.003911   -0.044996    0.139276    0.236455   -0.096328    1.056983    1.410015   -0.591799    0.074159    0.463890   -0.119624   -0.217918   -0.109492    0.033227   -1.266433    1.428113    0.441614   -0.118204    0.001480    0.298551   -0.025278    0.103353    0.032716   -0.134670    0.222784   -0.161694   -0.157749   -0.071007   -0.195455   19.889556   10.711641   -9.536653    0.080209   -0.058141    0.861959    0.256520   -0.801163    0.428482   -0.016678   -0.143122    0.220786   -0.656244   -0.676649    0.175773
 24Y     1.225026   12.223280   -7.564909   -0.068820   -0.173830   -0.062675    0.124732    0.625768    0.263125   -0.009098   -0.000785   -0.071735    0.047092   -0.053755    0.032275    0.052632   -0.040658   -0.159305   -0.013691    0.016711   -0.042531   -0.001059    0.059698   -0.072996    0.051604   -0.038019    0.011745    0.023483   -0.030298    0.020222    0.272354    0.046744    0.047147   -0.250489   -0.184697    0.159045   -0.199472    0.060080   -0.274208   -0.242479    0.340617    0.059458    0.456016   -1.033129   -0.014047    0.094368    0.005279   -0.137982    0.052955    0.057761   -0.025559    1.663289    3.549990   -0.635448    0.035644    0.098526    0.005309    0.020084    0.061072   -0.087013    0.605251   -0.261011   -1.622369   -1.497451    1.804343   -0.780242    0.099754    0.349664   -0.689863  -15.329803  -26.991581   17.856627   -0.022275   -0.334195   -1.295385   -0.120294    0.422578    0.095047   -0.088607   -0.053557   -0.171478    0.017007   -0.012843   -0.098617    0.416886    0.505967   -0.169269    1.551661    1.142850   -0.643207    0.114628    0.432577   -0.115745    0.051256    0.007773    0.088898   -0.112849    0.421089   -0.067751   -0.013312   -0.244601   -0.129012    0.034505   -0.171716    0.034140    1.343664   -0.385888    0.089129   -0.063025   -0.117796    0.179948   10.724328   10.636601   -6.258695   -0.047964   -0.110977    0.787893    0.141639   -1.667219    0.718186   -0.240262   -0.270846    0.400124   -0.898910   -0.691564    0.341722
 24Z    -1.008321   -7.962367    7.357837    0.023880    0.064309    0.097398   -0.331244   -0.543992    0.382898   -0.007525    0.080841    0.002545    0.105826    0.089738   -0.013558    0.122566   -0.042786    0.048883    0.015488   -0.003158    0.081341    0.052530   -0.108089    0.094121   -0.036486    0.031035    0.052720   -0.136742    0.117415    0.045789   -0.086322   -0.070576   -0.014774    0.071763    0.164718   -0.094606    0.092612   -0.039840    0.086013    0.071292   -0.068279    0.028013   -0.732375    0.163716   -0.670845   -0.311600    0.179719    0.328257    0.038384    0.022637   -0.028398   -0.313252   -0.792328   -0.615594   -0.095539   -0.012829    0.055519    0.158225   -0.213194    0.180687   -1.565405   -1.176497    3.451816    0.597754   -0.846104   -0.143273   -0.072426   -0.234676    0.138067   13.241129   17.854316  -19.806570   -0.023468   -0.552299    2.393225   -0.054342   -0.054592    0.011842    0.220789    0.020839    0.313100   -0.079209    0.059966    0.356186   -0.283590   -0.274473    0.150717   -0.812052   -0.775682   -0.042826   -0.042350   -0.525167    0.318285   -0.171152    0.079347   -0.254272    0.353298   -0.414687    0.010458    0.293797   -0.103476   -0.093636    0.119662   -0.012953   -0.190448   -0.507206    0.082197    0.024807   -0.114893    0.150663   -0.113960   -9.536224   -6.216407    8.815665    0.018103    0.039536   -1.703539    0.145323    0.639970   -0.120856    0.192341    0.629688   -0.833688    0.386961    0.573798   -0.085344
 25X     1.783926    0.387777    0.405549   -0.068219    1.124468    0.078701    0.837647   -2.007878   -0.061885    0.102388    1.280962    0.189995    0.200522    0.205998   -0.233253    0.028831   -0.136149    0.040310    0.027411   -0.091689   -0.109183    0.053432   -0.212171   -0.000492    0.035683    0.000101   -0.025134    0.036886    0.014574   -0.092468    0.437199    0.019209    0.223362    0.056706    0.050439   -0.074611    0.113362   -0.129938   -0.016885    0.042047   -0.201031   -0.022134   -0.000302    0.049324   -0.085386    0.065907   -0.009817   -0.023364    0.249103   -0.004688   -0.031273    0.099464    0.280249   -0.121910    0.061385   -0.056242   -0.109522    0.238039   -1.212473    1.111199   -0.007783    0.065243   -0.005072    0.000801   -0.577219   -0.521767    0.218543    0.148104    0.043579   -0.429129   -0.022340   -0.023387   -5.862268   -2.000202    0.611463    0.199790   -0.040364   -0.157303    0.012359   -0.007030   -0.007120   -0.542179   -0.162041   -0.567593    0.895837    1.416731   -1.173322    0.704775    0.859965    0.772465    0.091623    0.277544    0.059612   -0.039903    0.152984    0.080101   -0.062842   -0.085334    0.116186   -0.199678    0.079912    0.202258   -0.148247    0.420219    0.254756   -0.344368    0.292880    0.158606   -0.640173    0.375104   -0.093295    0.055920   -0.161628    0.171643   -0.033983   -0.149802    0.046362   -0.934827   -0.552332    0.152715    3.418167    0.780794   -1.012304   -0.753850   -0.462207   -0.150197
 25Y     0.325454    3.172707    1.772966    0.992973    2.512761    0.108883   -2.915025   -5.401522   -0.206468    0.188371    1.342075    0.114053    0.642646    1.380571   -0.446195    1.000128    1.363374    0.458252   -0.037366    0.079048    0.005968   -0.157476    0.437460   -0.064441   -0.030322    0.027102    0.023974   -0.043899    0.030648    0.007435   -0.082268    0.064190   -0.029567   -0.306157   -0.059457    0.185592   -0.342405    0.131817    0.073106   -0.302949    0.329189    0.231825    0.083996   -0.067474   -0.058941    0.028995    0.008086   -0.014932    0.501371    0.293747   -0.036205    0.209025    0.413611   -0.312423    0.038169   -0.060727   -0.045989   -1.498824    0.887452   -1.502922    0.064845    0.071915   -0.057660   -0.985311    0.611530    0.933700    0.333144    0.195663   -0.008197    0.013841   -0.334493   -0.551962   -2.000469  -13.004681    5.424817    0.325693   -0.046126   -0.211059   -0.008757    0.040815    0.001188   -0.055764   -0.532900    0.753027    2.021791    1.121904   -1.608452    0.875820    0.287814    0.649569    0.067770    0.301312    0.060800    0.059944   -0.256622   -0.036937    0.086752    0.124938   -0.131696   -0.106553    0.103014    0.163187    0.140319   -0.014133   -0.053408    1.145903   -0.499660   -0.160322    1.302463   -0.843842   -0.100528   -0.202931   -0.064851    0.446211   -0.029597   -0.176656    0.041610   -1.458053   -0.843589    0.205341    0.725613    7.457875   -6.013283   -0.610900   -0.583884   -0.009917
 25Z     0.577651    2.973618    8.588183   -0.039721   -0.096817   -0.450309    0.273784    0.910448    2.597522   -0.233334   -0.487603   -0.033643    0.242078    0.512532   -0.063790   -0.305776   -0.727145    0.012809   -0.144681    0.206056    0.628283    0.155987   -0.374213    0.036649   -0.091361   -0.051742    0.060735   -0.123049   -0.000347    0.120599    0.730054    0.003598    0.186853   -0.245763   -0.016441    0.061624    0.040343    0.037763   -0.402865   -0.321341    0.765681   -0.012898   -0.445508   -0.068592    0.063091   -0.093583    0.049391    0.051367    0.033977    0.026810    0.096709   -0.342596   -0.796188    0.026080   -0.589306    0.108476    0.133371    1.854801   -2.119479    0.873808   -0.224390   -0.138372    0.529609   -1.230354    1.421293    0.478980   -0.034724   -0.049258   -0.358725   -0.808906   -1.295735    2.393337    0.611955    5.426864  -37.895362   -0.307548   -0.037159    0.104678    0.059976   -0.006854    0.090200   -1.227603    1.511144    3.791103   -1.684539   -1.512644    0.203501    1.437519    1.153990    0.307455    0.087840    0.247242    0.058097    0.006374    0.126057   -0.239132    0.297343    0.003117   -0.120122    0.390526   -0.015633   -0.157250    1.609627   -1.606093   -1.079998    1.201465   -0.793368    0.299762   -1.552444    0.811406    0.487950    1.433304    1.170704   -0.780721    0.000562   -0.093968   -0.212995    1.312951    0.843284    0.199304   -1.311330   -7.453169   19.058761   -1.000262   -0.568655    0.267388
 26X    -0.078574   -0.007471    0.217295    0.171157   -0.092801   -0.056739    0.012023   -0.062642    0.074740   -0.010619    0.031901   -0.021615   -0.015517    0.001131   -0.039506    0.030140    0.019288   -0.005364    0.058133    0.011902    0.186469    0.066625   -0.044690    0.052664   -0.049678   -0.068265   -0.073283   -0.469417   -0.347219   -1.326464   -0.038980    0.031500   -0.093063   -0.014111    0.046968   -0.072519    0.065206    0.012537   -0.031840    0.043682    0.184581   -0.005342    0.175454   -0.247269   -0.100501    1.535742   -2.463183   -0.622282   -0.175204   -0.087874    0.012747   -0.079872   -1.667290   -0.378119   -0.270166    0.899002    0.427775    0.486466   -0.050168    0.048396    0.142689   -0.241478   -0.524929    0.044870   -0.006706   -0.073666   -0.350024   -0.139633   -0.608151   -0.110987   -0.120303   -0.054342    0.199790    0.325689   -0.307559  -16.629959   12.347354   12.551571    0.337628   -0.095584    0.104482    0.096369    0.223811    0.151170    3.193418    0.310955   -1.474308    0.032628    0.004441   -0.102928    0.177066   -0.489952   -0.068891   -0.165505    0.065005   -0.241998   -0.026821    0.145002    0.472603    3.385381   -2.125360   -1.230653   -0.295256   -0.201833   -0.203460   -0.026324   -0.157163    0.045174   -0.213897    0.108368    0.039264    0.122238    0.752959    0.388340   -1.032875    0.776115    0.390923   11.016431   -6.638070   -7.886950   -1.254996   -1.022373   -0.011993   -0.084358    0.078818    0.452850
 26Y    -0.009105   -0.150894    0.132761    0.035760    0.235601    0.143377   -0.069777   -0.103932    0.072816    0.022422   -0.049395   -0.029021   -0.060280    0.004287    0.074493   -0.001774   -0.039751    0.027609    0.276332    0.054880    0.343060   -0.006502    0.070399    0.076539    0.072802    0.075808    0.181767   -0.102334    0.043459    2.013992    0.084763   -0.056308    0.217645    0.009871   -0.099728    0.161038    0.018790    0.040167    0.049390    0.273763    0.417935   -0.068658   -0.445973    0.568601    0.178150   -2.483280    2.229773    0.750323    0.013080   -0.051017   -0.019949   -1.590337    3.705471    0.840134    2.302301    2.715197    1.187439   -0.058646   -0.021169   -0.010460   -0.247107    0.399748    0.875820   -0.037206    0.101957   -0.001401   -0.401399    0.029661    2.150677    0.107205    0.422583   -0.054593   -0.040362   -0.046128   -0.037166   12.348292  -32.662294  -21.570736   -0.434333    0.029632   -0.016715    0.284674   -0.221021   -0.185257   -0.959924   -0.934906    0.215914   -0.142409   -0.046016    0.154775   -0.277206    0.657811    0.187131    0.087826   -0.116844   -0.192343    0.074108   -0.234312   -0.964110   -2.409989   17.649737    9.226806   -1.788194   -0.414088   -0.176570   -0.001606   -0.218265   -0.081874   -0.049008   -0.013894   -0.100343    0.026240   -1.781234   -0.679252    1.461902   -0.916153   -0.658039   -6.432129    8.317879    6.306947    0.266708    0.448243    0.181940    0.282039   -0.041478   -0.904058
 26Z     0.165745    0.037517   -0.084378   -0.025531   -0.102547    0.011899    0.093080    0.235566    0.043754   -0.010025    0.047934    0.032110    0.021035    0.017260   -0.021111    0.000784    0.017469   -0.002200    0.148485    0.077297    0.107457    0.029427    0.100291    0.067876    0.297402    0.189730    0.293014   -0.431765    1.598818    3.753830    0.219103   -0.060754    0.418675   -0.101715   -0.162641    0.370693   -0.002956    0.005967    0.079949    0.095098    0.101006   -0.000833   -0.336055    0.403744    0.330997   -0.794791    0.920529   -0.391904   -0.079374   -0.082142   -0.001641   -0.450992    1.137922   -0.495218    0.856415    1.229564   -0.284963   -0.189570   -0.007355   -0.011574   -0.138553    0.235965    0.158791   -0.105314    0.022755    0.058995   -0.983476    1.159759    3.382185   -0.022270    0.095051    0.011842   -0.157302   -0.211069    0.104683   12.551897  -21.568163  -23.451252   -0.091438    0.077378    0.028308    0.109345   -0.196196   -0.174959   -1.967277   -0.256713   -0.034306   -0.350222   -0.196973    0.281639   -0.220934    0.508973    0.386709   -0.156133   -0.186681   -0.118222   -0.137600   -0.264415   -1.654669   -1.523006    9.501581    8.835116   -0.761400   -0.149796    0.000306    0.149845    0.052315   -0.219164   -0.117402   -0.109217   -0.230428    0.212785   -0.813815   -0.177979    0.545702   -0.589631   -0.178158   -7.545250    6.280986   10.399920    0.703273    0.694275    0.094513    0.500927    0.208457   -1.720304
 27X    -0.025860   -0.025436   -0.047991   -0.038186   -0.002497   -0.014813   -0.021757   -0.020086   -0.027766    0.002140   -0.008038   -0.013964    0.006155   -0.010231   -0.007531   -0.006783   -0.005783   -0.010105    0.029952   -0.336075    2.115927    0.715557   -2.830812    0.846443    4.049220    1.193599    1.276418    0.556954   -0.023009    0.984839   -0.424684   -0.016028   -0.185705    0.306967    0.353636   -0.103112   -0.089846   -0.192417    0.226275    0.064809   -0.089898    0.191557    0.811502   -0.216160    0.211500    4.080904   -1.006089    0.889318    0.046811    0.087599    0.017063    0.073770    0.130478    0.230209    0.890179    0.168945    0.267469    0.153985   -0.357564    0.020167    0.378382    0.436964    2.425784    0.089764   -0.010949    0.042287   -0.118885    0.154527    0.195307   -0.137052   -0.088606    0.220799    0.012359   -0.008757    0.059978    0.337621   -0.434317   -0.091428  -40.974226   -1.645357  -22.350656   -0.075483    0.071818    0.210113    0.099731    0.011615    0.031312    0.119955    0.351614    0.038359    0.448048    2.896424    0.531506   15.503994   -5.163472    9.012124   -1.920399   -0.876016   -0.564548   -1.872066    1.122214   -0.881190   -0.317774   -0.056038   -1.011334   -0.200570   -0.060693   -0.049621    0.531436    1.449480   -0.214672   -0.145238    0.107007   -1.220157   16.728264    6.205857    7.134132   -0.183014    0.031374   -0.037154   -0.092777    0.051820   -0.101935    0.606145   -1.340644   -0.245207
 27Y    -0.127231   -0.073040   -0.005848   -0.040691   -0.024545   -0.033506   -0.012632   -0.030288   -0.016194   -0.002097   -0.032685    0.004022   -0.009652   -0.013956    0.010016   -0.008189   -0.014750   -0.002527   -0.072800   -0.556332   -0.100681   -1.321048    1.578248   -0.949290    1.201957   -0.251763    0.303092    0.027232    0.022541    0.030504   -0.035522    0.242424    0.008504    0.107608    0.045916   -0.072601    0.079563    0.121890   -0.311273    0.016623    0.033283   -0.060588    0.207540   -0.078836    0.041533   -0.962468   -0.429605   -0.138865    0.074716    0.112899    0.022179   -0.016323    0.055394    0.065123   -0.163131   -0.057254   -0.007548   -0.219457    0.350088   -0.012664    0.074439   -0.493792    0.247443    0.013659    0.044351   -0.068883   -0.087860    0.130683    0.343534   -0.065507   -0.053559    0.020852   -0.007031    0.040814   -0.006853   -0.095580    0.029621    0.077378   -1.644538  -12.163110    0.403058    0.030563   -0.040142   -0.001713   -0.024889    0.052759    0.060432    0.219821    0.407129    0.058341    1.499417    2.119105    0.767202   -5.568332    5.390357   -3.960638   -0.369302   -0.066707   -0.029148    0.299672   -0.021703    0.023417    0.028415    0.054718    0.151639   -0.049508   -0.108243    0.302333   -0.227106   -1.162616    0.403585    0.047633    0.060250   -0.271980    6.672658    6.255356    3.504985    0.030695   -0.116796   -0.315002    0.160015   -0.135219    0.006706    0.338669   -1.222885   -0.490076
 27Z     0.020851    0.129424   -0.147975   -0.031826   -0.009178   -0.002435   -0.008683   -0.023382   -0.072746    0.001510   -0.019607   -0.023182    0.025454    0.004158   -0.029981   -0.004280   -0.008370   -0.018482    1.425200   -0.626704    3.524804    0.456982   -1.027836   -0.373419    1.445718    0.364102   -0.185310    0.245345    0.015534    0.160510   -0.185351   -0.019763   -0.097131    0.126783    0.062767   -0.006151   -0.015846   -0.142082    0.088144    0.040309   -0.344196    0.345535    0.522672   -0.183998    0.316310    1.049993   -0.203570   -0.463920    0.041315    0.081373   -0.005159    0.033125    0.320402    0.324560    0.546430    0.141535    0.338294    0.040433   -0.122102    0.039932    1.646659    0.680096    3.065408    0.062866   -0.093576    0.069841   -0.009321    0.142414    0.045905   -0.134187   -0.171471    0.313102   -0.007121    0.001187    0.090210    0.104483   -0.016722    0.028308  -22.345495    0.403577  -19.635665   -0.147893    0.189370    0.387756    0.061219    0.079339    0.064596    0.013512    0.081250    0.034373    0.307382    0.821089   -0.620106    9.181068   -3.801296    9.578795   -0.836796   -0.214000   -0.154252   -0.719875    0.193960   -0.162884   -0.325304   -0.015072   -1.611357   -0.087344    0.218085   -0.101723    0.203138    0.692594   -0.042492   -0.059721    0.024015   -1.645752    7.210627    3.353875    6.918009   -0.055708   -0.241821   -0.093138   -0.016829   -0.115940   -0.221132    0.178506   -0.599459   -0.020002
 28X     0.062971    0.122806    0.213513   -0.053438   -0.061477   -0.032917   -0.154018   -0.000011   -0.114340   -0.015570   -0.039605    0.011120    0.111061   -0.246110    0.133000    0.078500   -0.001930   -0.026943   -0.214896   -0.332813   -1.174461    0.151420   -0.480331   -0.084305    0.074834    0.025259   -0.135193    0.196732    0.216891   -0.387577    0.251948   -0.084765    0.111155   -0.103574   -0.164991   -0.017319    0.132719   -0.268068   -0.471216   -0.207164   -1.433825   -0.301440    0.049306    0.004697   -0.083534    0.533441   -0.017928    0.072834    0.042568    0.110362   -0.009072    0.038525    0.195384   -0.053475    3.496198    0.018021   -1.048893    1.456019   -2.317396   -0.976268    0.052177    0.013324   -0.027622    0.164008   -0.249872   -0.112833    0.105676    0.030731    0.191819   -0.011073    0.016887   -0.079207   -0.542196   -0.055772   -1.227589    0.096366    0.284666    0.109338   -0.075485    0.030561   -0.147913  -18.078771   12.717731   11.586820   -0.124802    0.982766    0.623754   -0.008104   -0.035576   -0.016291    0.060835   -0.037844    0.039222   -0.113238    0.111075    0.653128   -0.097934    0.008324    0.301598   -1.337971   -1.256377    0.192413   12.594895   -7.948866   -6.911430    0.015694    0.776601    0.400760   -0.967616    0.725110    0.228300   -0.032113   -0.139205    0.060393   -0.219100    0.122246    0.051702   -0.342068   -0.318219   -0.072153    3.129561   -1.069977   -1.194253   -0.196322    0.047517   -0.274625
 28Y     0.082414   -0.089095   -0.284519   -0.131057   -0.093258   -0.081047    0.335295    0.705182   -0.333358   -0.085146   -0.063536   -0.049013   -0.159697   -0.116897    0.239964    0.026371   -0.118082    0.005036   -0.592396   -0.049716    2.121623   -0.222507    0.606340    0.126001   -0.133786   -0.041169    0.143972   -0.071032   -0.058342    0.014813   -0.327632    0.004162   -0.078780    0.185972    0.513319   -0.140844   -0.254294    0.408559    0.876763   -1.506969    3.935789    0.794438   -0.032070    0.091679    0.003144   -0.098061   -0.039385   -0.031290    0.137847    0.150902   -0.006493    0.188375    0.411348   -0.113993   -1.114355   -0.932070    0.168834   -2.496475    2.179751    1.212588    0.019092    0.029908    0.046576   -0.511940    0.527523    0.127334    0.267194    0.120152    0.263954    0.004031   -0.012846    0.059987   -0.161989   -0.532602    1.511148    0.223813   -0.221022   -0.196188    0.071817   -0.040140    0.189382   12.719072  -30.109701  -22.531772    2.197000    2.329642    1.541064    0.002620    0.017281    0.099544   -0.009360    0.064148    0.063608    0.216380   -0.150976   -0.869691    0.020023   -0.220363    0.106571    0.313634    0.543779    0.110761   -8.071254    9.981079    5.747709    0.185898   -1.855888   -0.742601    1.478400   -0.863441   -0.399467   -0.019229   -0.214218   -0.019965   -0.041409   -0.019179   -0.090344   -1.539298   -0.553350    0.182232   -1.217086   13.873722   10.379046    0.121790   -0.098990   -0.166728
 28Z    -0.106719   -0.460594   -0.920721    0.046368   -0.010464    0.082907    0.323432    0.891280    0.210961   -0.021931   -0.190761    0.050571   -0.088161   -0.019037    0.180333   -0.119094   -0.151221   -0.010816   -1.323561    1.412554    4.001977   -0.214731    0.631237    0.320129   -0.364584   -0.175690    0.316876   -0.132545   -0.118940    0.087813   -0.149648    0.052565   -0.035482   -0.029390    0.109089    0.017497   -0.152815    0.244202    0.189353   -0.413299    1.251746   -0.475721   -0.096909    0.022824    0.063994   -0.112429   -0.022932    0.018568   -0.114196   -0.168915   -0.033956    0.088068    0.162694   -0.002582   -1.533317   -0.069038   -0.427627   -1.122649    1.268737   -0.070601    0.009056    0.017903    0.075519   -0.242320    0.301510    0.159105    0.199167    0.071520    0.144136   -0.045001   -0.098627    0.356173   -0.567546    0.753477    3.791440    0.151172   -0.185264   -0.174957    0.210098   -0.001696    0.387747   11.586262  -22.531364  -27.051630    1.232310    1.498168    0.059421    0.212165    0.159701    0.152873    0.036582    0.095397    0.072248    0.410629   -0.041084   -1.805759    0.275969    0.074938   -0.121102    0.529883    0.550500    0.036639   -6.820059    5.650232    7.665439    0.181341   -0.721829   -0.187771    0.699502   -0.632698   -0.129813    0.085590   -0.039952   -0.162168   -0.163381   -0.107952   -0.232604   -0.941688   -0.226614    0.132313   -1.316557   10.894231   13.386106   -0.085062   -0.139829   -0.116830
 29X     0.195790    0.103688    0.895923    0.128263    0.112625    0.136222   -0.389957   -1.171651    0.136034    0.041618    0.104824    0.009397    0.044040    0.050209    0.049700    0.058951    0.153822   -0.014474   -0.102332    0.030059    0.253753    0.194740   -0.534514    0.096172   -0.047155   -0.061385   -0.043235    0.027433   -0.143696   -0.563494    0.830093   -0.176104    0.684204    0.055449    0.029861   -0.102178    0.342427   -0.144055   -0.411900   -0.123977    0.252886   -0.038251   -0.200164    0.206276   -0.077834    0.362821   -0.443882   -0.047521   -0.048688   -0.011708   -0.014939    0.510745    2.596560   -0.407162   -0.455923   -0.376893   -0.116916    4.558104   -0.340451    0.174196    0.024635    0.210810    0.203394    0.056751   -0.073904   -0.192508    1.618284    1.016272    2.628450    0.139273    0.416936   -0.283935    0.895669    2.021169   -1.684487    3.192861   -0.959679   -1.967019    0.099729   -0.024889    0.061218   -0.124809    2.196667    1.232102  -48.170739  -25.746199   -0.251691   -0.410632   -0.200042    0.124134   -0.086724    0.190580    0.317541   -0.057063    0.287610   -0.051794    0.085022   -0.018654    0.284238   -0.219300    1.897618    1.285620    1.256086   -0.653760   -0.708149   -0.072836    0.012144    0.308271   -1.990143    1.362296    0.161908    0.094824   -1.390385   -0.278550   -0.219298   -0.032306   -0.121156   20.172393    7.934475    0.373319   17.228235   11.075062   -0.019773    0.505504    0.241708   -2.018830
 29Y     0.022249    0.249735    0.756022    0.076823    0.230325    0.121280   -0.328622   -1.008172    0.030068    0.016614    0.114498    0.023095    0.038583    0.065587    0.105223    0.054553    0.161412   -0.016207   -0.099187    0.101600    0.510895   -0.022255   -0.071918    0.081993   -0.061845    0.017710    0.083144   -0.062336   -0.011111    0.070000    0.147168   -0.062348    0.218583   -0.002251    0.094257   -0.019417    0.083270    0.017196    0.000537   -0.142467    0.485210    0.053743   -0.221322    0.349755   -0.016565   -0.062822   -0.003092    0.057894    0.017238    0.006639    0.004620    1.836497    3.099102   -0.585246   -0.394604    0.013328    0.161315    0.494542   -0.728578    0.061157    0.013487    0.239284    0.366468    0.024507   -0.032784   -0.095790    1.118535   -0.154947    1.226133    0.236421    0.505988   -0.274929    1.416647    1.121517   -1.512992    0.311002   -0.934932   -0.256777    0.011613    0.052761    0.079335    0.982807    2.329781    1.498394  -25.739267  -21.022449   -0.204537   -0.201957   -0.219575    0.003941   -0.045847    0.107170    0.158068    0.071510   -0.065244   -0.291006    0.179554   -0.198559   -0.113138    0.259478    0.402643    0.053885    1.069274   -1.090690   -1.065306   -0.000886   -0.261260   -0.036049   -0.294217    0.239423   -0.051512    0.049629   -1.704834   -0.473131    0.096443   -0.183113   -0.255461    7.884648    6.473841    0.318829   10.907551   11.108029    0.103142    0.259242    0.166819   -0.879700
 29Z     0.379873    0.160097   -0.396629    0.029964   -0.228058    0.000442    0.304114    0.968515    0.168673   -0.073711   -0.024505   -0.019830   -0.026290   -0.106390   -0.077389    0.030045   -0.131463    0.033993   -0.028550    0.075134    0.233958    0.036880    0.013472    0.047789   -0.003925    0.008695    0.076926   -0.042486    0.025245    0.182618    0.195786   -0.012633    0.297200   -0.073509    0.025551    0.073489    0.052807    0.021091   -0.026938   -0.088892    0.262476    0.014308   -0.038863   -0.038154    0.033455   -0.159863    0.178097    0.009284   -0.128765   -0.176184    0.068104   -0.431384   -0.895816   -0.483703   -0.133365    0.184885    0.032641    0.535634   -0.030549   -0.616220   -0.027567    0.029496   -0.071963   -0.166864    0.077585    0.087452    1.455964    0.694234    0.716019   -0.095984   -0.168839    0.150713   -1.173259   -1.608154    0.203554   -1.474190    0.215959   -0.034305    0.031313    0.060433    0.064596    0.623736    1.541014    0.059417   -0.251926   -0.205036   -4.957167    0.103528   -0.013822    0.518967   -0.033476    0.220491    0.171207    0.009960   -0.032960   -0.166589    0.022039   -0.025346   -0.165621    0.269136   -0.447656   -0.304696    0.371352   -0.609744   -0.396130    0.118343   -0.173464   -0.024686   -0.350583    0.085726   -0.108303    0.077854    0.281203    0.085812    0.099802   -0.323648   -0.016216    0.369494    0.333972    2.939436   -0.275435   -0.057991    2.632458   -0.038739   -0.152957   -1.036128
 30X    16.699637    6.396484    0.854779    0.019507    0.070961    0.020766   -0.235916   -0.692528    0.049295    0.039137    0.108496    0.002699    0.056257    0.154332    0.012848    0.037976    0.115375   -0.023985    0.019647    0.022557    0.082262    0.354270    0.477721    0.165131    0.086620    0.047003    0.010451    0.046438    0.003393   -0.090077    3.706739    1.170491    1.678273    0.417861    0.067847   -0.094041    0.364238   -0.020728    0.901048    0.192788   -0.330870    0.013384    0.304367    0.087846   -0.099608   -0.109087    0.181573   -0.039103    0.002431    0.009169    0.001705   -0.009936    0.562542   -0.323168   -0.045490   -0.062433   -0.011477    0.738686   -0.273501    0.319383    0.077836    0.274865   -0.500201    2.709882   -0.670337    0.123481    0.942588    1.327314   -2.622593    1.056867    1.551377   -0.811802    0.704604    0.875275    1.436971    0.032625   -0.142408   -0.350226    0.119954    0.219821    0.013510   -0.008102    0.002620    0.212171   -0.410622   -0.201948    0.103515  -46.185020  -26.285004    1.568232   -0.204170    1.945459    0.045243   -0.132858   -0.261694   -0.121756   -0.248866   -0.063804    0.129969    0.020126    0.073604    0.169463    0.020418    0.126806   -0.124912   -1.238700    0.548969   -0.396903   -1.534785   -0.525131   -1.491716   -0.642825   -0.758793    0.675859   -0.011478   -0.975958    0.335966    0.820625    0.091482    1.543179   -0.016020    0.424765   -0.995553   21.441750   14.326992   -2.372465
 30Y     6.496466    4.229252    0.409001    0.030599    0.059293    0.017380   -0.112564   -0.448679    0.074182    0.014274    0.062968    0.006775    0.052627    0.099408   -0.005185   -0.029435   -0.010660   -0.069505    0.018242    0.039052    0.063691    0.125920    0.079179    0.039381    0.054231    0.038880    0.003302   -0.013590    0.032375   -0.052489    0.919341   -0.396893    0.377713   -0.050946   -0.026150    0.040530    0.050038   -0.005949    0.147403   -0.007724    0.018923    0.023227    0.280735    0.045463   -0.117302   -0.242581    0.341638   -0.034728   -0.000621    0.003479   -0.007310    0.087998    0.445975   -0.252936   -0.076737    0.027923    0.021323    0.249677   -0.132851    0.124979    0.120726    0.331325   -0.701167    0.079659   -0.469071    0.006724    0.916117   -0.041620   -1.426014    1.409988    1.142928   -0.775761    0.859894    0.287505    1.153994    0.004439   -0.046018   -0.196988    0.351591    0.407112    0.081246   -0.035579    0.017283    0.159716   -0.200045   -0.219571   -0.013813  -26.279659  -21.972647    1.465612    1.395990    3.522070    0.102303   -0.242140   -0.133678   -0.147367   -0.095579    0.035022    0.048574    0.201867   -0.120916    0.104206    0.059529   -0.110001   -0.079402   -0.006080    0.007343   -0.050772   -0.528558   -0.064379   -0.391576   -0.644438   -0.558746    0.693526   -0.024629   -1.702686    0.633735    0.432724    0.119221    0.958643    0.009737    0.418072   -0.625610   14.368496   14.648824   -1.809238
 30Z     1.144411    0.479786    1.436016    0.027284    0.070833   -0.037064   -0.151115   -0.545186    0.132891    0.083487    0.120480   -0.024674    0.041037    0.136566    0.017792    0.004099    0.124893   -0.000853    0.010665    0.037470    0.060687    0.132955    0.095228    0.028370    0.004755    0.001970    0.018961   -0.037948    0.014560    0.061756    1.302478    0.364706   -0.235296   -0.031537    0.015360    0.033128    0.049863    0.005843    0.040914   -0.016881    0.081411    0.035996   -0.110181   -0.085768    0.038595   -0.078851    0.079557    0.024893    0.004312   -0.012867    0.036922   -0.014117   -0.434319    0.196691   -0.033342    0.064373    0.056498    0.328609   -0.141435    0.099234   -0.030968   -0.077159   -0.001137   -0.197138    0.073253   -0.314819   -1.518850   -1.120816    1.123250   -0.591760   -0.643124   -0.042872    0.772399    0.649288    0.307404   -0.102927    0.154767    0.281650    0.038361    0.058343    0.034373   -0.016285    0.099555    0.152903    0.124122    0.003942    0.518966    1.567834    1.465227   -4.571663    0.218028    0.748897   -0.609964   -0.035079   -0.074257   -0.038627    0.036801    0.005034   -0.034746    0.130709   -0.202179   -0.180892    0.088616   -0.184910   -0.164350    0.049882   -0.057829   -0.080820   -0.568415   -0.045285   -0.262679    0.269610    0.505424   -0.154196    0.031390   -0.127360    0.025192   -0.059612    0.220785   -1.212908   -0.476981   -0.001942   -0.510617   -2.389718   -1.923115    3.715095
 31X    -0.366708   -0.257458   -0.056831    0.007267   -0.009890   -0.000218   -0.021753   -0.049488   -0.026811   -0.002348    0.023365    0.015468   -0.009295    0.000706   -0.000352    0.002013    0.026448    0.012722    0.056592    0.038852    0.363931    0.439516    0.035339    0.169055    0.349767    0.120076    0.107224    0.108517   -0.089110    0.222720    0.817387   -1.560000    0.413615    0.064256   -0.001589    0.034155    0.052278   -0.034359    0.395265    0.091195   -0.003507    0.084351    0.008403    0.014642   -0.006936    0.329201   -1.613986    0.133644    0.010873    0.011064    0.000357   -0.053618    0.055181   -0.059893    0.257740   -0.021961    0.065563    0.373316   -0.123661    0.106075   -0.698209    0.071278   -0.168723    0.196118    0.057231    0.078524   -0.514524   -0.522142   -0.968840    0.074160    0.114646   -0.042359    0.091621    0.067782    0.087850    0.177068   -0.277220   -0.220952    0.448238    1.499346    0.307447    0.060837   -0.009358    0.036581   -0.086732   -0.045845   -0.033475   -0.204400    1.395796    0.218027   -7.008112    2.127654    2.615964   -0.731305   -0.096607   -0.667172   -0.215409   -0.087089   -0.163573   -0.743199    0.490607   -0.252180   -0.216589   -0.008387   -0.267639   -0.213954    0.001478   -0.255192   -0.845371   -0.022255   -0.780845   -0.009225   -0.024455    0.092323    3.574672    2.656116   -0.655234    0.254319    0.022635    0.430846   -0.187663    0.113450   -0.128892    4.283058   -4.085325   -1.235589
 31Y    -1.712632   -0.646940   -0.021628    0.007757   -0.005398   -0.012628   -0.052406   -0.107372   -0.033903    0.003568    0.009763    0.011487    0.008588   -0.014591    0.000579    0.008814    0.005096    0.017831    0.106766   -0.079647    0.451500    0.072456   -0.642969    0.031460    0.489545    0.096216    0.079483   -0.256326    0.268752   -0.441705   -2.953292    1.803470   -0.922180    0.031954    0.061296   -0.084559   -0.063589   -0.115507   -0.404920    0.002629   -0.072352   -0.000960   -0.170099    0.085009   -0.312674   -2.261341    3.069353   -0.393996   -0.017323    0.023744    0.018749    0.055017   -0.453065    0.008963   -0.539296   -0.095555    0.025303   -0.462509    0.043323   -0.092850    0.266861    0.967585   -3.201978    0.404562   -0.088532   -0.048270   -0.626368    0.573832    2.623697    0.463874    0.432568   -0.525175    0.277534    0.301312    0.247234   -0.489928    0.657800    0.508984    2.896139    2.118405    0.820608   -0.037847    0.064149    0.095393    0.190594    0.107169    0.220499    1.945857    3.521573    0.749021    2.128975  -53.931566    0.377537   -1.737915    0.820993   -1.254787    0.010492   -0.181822    0.246419    1.997436   -0.966259    0.504742    0.174783    0.077023   -0.194407   -0.134656    0.066909    0.177488    1.578374    0.949618    1.233052    0.009669    0.288369    1.655616    2.457042   22.658311   -5.522238   -0.344665    0.093824   -1.559834   -0.012610   -0.169271   -0.200387   -3.716483   18.405383    5.123432
 31Z    -0.206266    0.071302   -0.096192    0.006581    0.011589   -0.057824   -0.010042   -0.019466   -0.078910   -0.006225   -0.005173    0.005166   -0.003036   -0.005996   -0.001056   -0.008492   -0.005818    0.010066    0.103454    0.095904    0.076956    0.198475    0.009299   -0.039673    0.118325    0.023624    0.019135    0.036793   -0.009565   -0.003293    0.575061   -0.776799   -0.542362    0.038320   -0.074147    0.066461    0.113330   -0.093614    0.086870    0.012186    0.001622    0.036989    0.271614   -0.132924    0.195874   -0.226741    0.406581   -0.453565   -0.008873   -0.011063    0.019438    0.075570   -0.023782    0.292376    0.063521    0.066427    0.028101    0.127582   -0.036282    0.019590   -0.192569   -1.740313    2.003947    0.092412   -0.087427    0.015822   -0.504298    1.496933    1.842476   -0.119618   -0.115742    0.318300    0.059614    0.060806    0.058104   -0.068883    0.187123    0.386723    0.531290    0.767197   -0.620148    0.039223    0.063609    0.072247    0.317551    0.158070    0.171205    0.045555    0.102323   -0.609982    2.616041    0.377540  -10.054715   -0.375930   -0.258003   -0.013355   -0.270134    0.154809   -0.064809   -0.019490   -0.148132   -0.093831   -0.098390   -0.073791   -0.145138   -0.084875    0.071605   -0.138324   -0.407293    0.222825   -0.024171   -0.137804   -0.017711   -1.293207   -0.659606   -5.941677    4.844497   -0.542297   -0.098253   -1.233966   -0.242414   -0.115353   -0.065127   -1.249223    5.441845    5.059303
 32X     0.108169   -0.013573    0.025466   -0.077998   -0.035386   -0.005649    0.049166    0.043825   -0.045158   -0.007052    0.018318    0.020639    0.028610    0.021109   -0.029146    0.016220   -0.000221    0.004217    4.578011   -0.264202   -5.164259    4.528229   -4.826321   -1.149568   16.063513   10.192798   -3.166842   -0.944929   -0.456449   -1.695981    0.587799    0.309185    0.223886   -0.977722   -1.432267    0.559811    0.210823    0.025177   -0.185315    0.034563   -0.549037    0.397810   -1.912742    0.428668   -0.122297   -1.741481    0.547310   -0.521961    0.080361   -0.054299   -0.026012   -0.221872    0.104690   -0.177111    0.443666    0.184694    0.089465   -0.180924    0.309794    0.010838   -0.882028   -0.119416   -1.977795   -0.224509   -0.096335    0.038490    0.041727   -0.205648   -0.238407   -0.217928    0.051256   -0.171151   -0.039905    0.059946    0.006376   -0.165508    0.087827   -0.156138   15.506065   -5.571536    9.184768   -0.113218    0.216378    0.410634   -0.057067    0.071512    0.009958   -0.132866   -0.242141   -0.035079   -0.731267   -1.737975   -0.375945  -46.516350   -1.281719   -1.669543    5.789777    3.213882    0.839926    1.013856   -0.624212    1.370408   -0.559532    0.033228   -1.037868    0.519726    0.875908   -0.487375   -0.516043   -1.038166    0.321160    1.139792   -0.425095    1.234350    5.513059    1.265269    3.440464    0.114436   -0.018053    0.173986    0.188105   -0.325194   -0.139201   -0.334731    1.256472    0.215147
 32Y     0.020067    0.128600   -0.050255   -0.017041   -0.015507    0.081021    0.045953    0.160491   -0.013564    0.001728    0.091643    0.005872    0.017174    0.075914   -0.005410    0.039468    0.047571    0.017924   -0.213116    3.106069    1.154493   -5.160761   21.735704    4.724789   10.138182   10.683041   -2.417864   -0.598610   -0.391057   -1.024331   -1.359834   -1.280518   -0.706200   -0.798222   -0.961271    0.591191   -0.498873   -1.130603    2.078677   -0.086918    0.257547    0.037714   -1.435994    0.492934    0.125104    0.442527    0.018768   -0.068119   -0.073704   -0.208314   -0.068129   -0.017457    0.098626    0.002081    0.094225    0.134069   -0.161292    1.154103   -1.767150    0.034849    0.133740    0.237352    0.483211    0.041990   -0.191800    0.361145   -0.123717   -0.020168   -0.360236   -0.109492    0.007774    0.079344    0.152981   -0.256625    0.126057    0.065007   -0.116842   -0.186683   -5.161714    5.390816   -3.801088    0.111066   -0.150965   -0.041063    0.287622   -0.065250   -0.032962   -0.261716   -0.133688   -0.074258   -0.096614    0.820958   -0.258023   -1.278175  -45.929889    0.626380    3.893958    1.843346    0.413597   -0.108440   -0.016666    0.707143   -0.066896   -0.315867    0.044898    0.330574    0.536645   -1.877660    0.710789    7.683804   -1.164827    0.518587   -0.386431   -0.070682   -0.835198   -1.162717   -0.360439   -0.042301    0.065177    0.208063   -1.111280    0.832070   -0.075378    1.256331    0.052409    0.914910
 32Z     0.087748   -0.108715    0.101276   -0.009674   -0.002415    0.012438   -0.054132    0.019309    0.102451   -0.002846    0.024548    0.023427   -0.015940   -0.017507    0.019274    0.009457    0.007002    0.044015   -5.501139    1.200803   22.407133   -1.030634    4.233872    4.336148   -2.957085   -2.248507    3.679411   -0.095182    0.115407    0.517203   -0.109093   -0.355977   -0.001128    0.250461    0.446828   -0.146636   -0.188025    0.220666    0.590717   -0.064245    1.480911   -1.268278    0.225252    0.004533   -0.104717   -1.624970    0.342508   -0.127416   -0.041459   -0.098232    0.009251    0.016511   -0.152411   -0.179650   -1.814176   -0.657580   -1.225714    0.360633   -0.581206   -0.068828   -0.478181   -0.104143   -1.046516   -0.176795    0.299454   -0.053219   -0.059006   -0.209707   -0.179031    0.033222    0.088903   -0.254271    0.080100   -0.036933   -0.239145   -0.241998   -0.192354   -0.118228    9.011097   -3.961923    9.580087    0.653117   -0.869709   -1.805819   -0.051797   -0.291015   -0.166592   -0.121760   -0.147365   -0.038625   -0.667127   -1.254809   -0.013361   -1.664781    0.629008  -44.946314   -0.507434   -0.381371   -0.336842    1.781995    0.418848    0.130922    0.833143   -0.125572    7.606499    0.033082   -1.527931    0.126050    0.216734    0.762718   -0.853912    0.026393    0.080915    0.754783    4.057461    0.896733    1.835879    0.084754    0.212666    0.219842   -0.405568    0.963295    0.905730    0.121887    0.876459    0.171705
 33X     0.834033    0.372279   -0.606047   -0.132670   -0.170800   -0.092513   -0.032034   -0.148388   -0.214152    0.035398   -0.078507   -0.047836   -0.016127   -0.029324   -0.020276   -0.067853   -0.026035    0.033795   -0.995414   -0.607578    1.690314   -0.545262   -2.184501   -0.033270   20.529909    7.398386    4.175391    3.269480    0.335793    1.062244   -0.096197   -0.181977   -0.008507    3.316527    1.609348   -1.044457   -0.037723   -0.346254    0.529482    0.010826   -0.495471    0.309367   13.238422  -10.064157   -3.889782   -0.062836   -0.053075   -0.177188    0.216388    0.131002    0.052168   -0.694492    1.395135    0.121831    0.297560    0.156194    0.109517    0.040131   -0.179153    0.091194   -0.883068    0.333863   -1.686853   -0.206427   -0.355055    0.351538   -0.077732    0.164984   -0.105872   -1.266458   -0.112867    0.353297   -0.062840    0.086752    0.297344   -0.026816    0.074112   -0.137597   -1.920533   -0.369328   -0.836815   -0.097936    0.020028    0.275978    0.085021    0.179559    0.022041   -0.248866   -0.095582    0.036801   -0.215416    0.010488   -0.270139    5.789852    3.893832   -0.507356  -46.993956   -0.143227    0.532018   -0.328555   -0.118516    0.393283    0.005591    0.505928   -1.348608    0.449171    1.824084   -1.349873    0.138239    1.139791   -0.509482    5.429435   -3.000086    0.722663    1.103526    0.167185    1.701096    0.059703   -0.989763    0.113090    0.048732   -0.036201   -0.183763    0.111266   -0.012896    0.095933
 33Y     0.317661   -0.839128    0.234934   -0.248188    0.003876    0.162160   -0.018368    0.248787    0.241419   -0.037981    0.054495    0.042354    0.060382    0.054809   -0.047859    0.047926    0.056326    0.048378   -0.475662   -0.403166    0.960082   -0.391871   -0.871619    0.171528    7.273870    5.912218    1.708896    0.375531    4.137195    4.380196   -0.042798   -0.120509    0.157713    1.416621   18.745733   -9.918328   -0.431293   -0.626795    2.024291   -0.373890   -1.716003    0.428785   -9.704480   12.830685    3.674174   -0.426369    0.351858   -0.273118   -0.116317    0.040878   -0.028509    0.571379   -1.125946   -0.126800    0.212758    0.188164   -0.098402   -0.086041   -0.143383    0.202324    0.631660   -0.208455    1.218749   -1.933888    0.248427    0.377741    0.068510   -0.145465    0.073523    1.428133    0.421102   -0.414675   -0.085332    0.124941    0.003108    0.145007   -0.234303   -0.264420   -0.876093   -0.066707   -0.214004    0.008322   -0.220374    0.074941   -0.018652   -0.198560   -0.025346   -0.063801    0.035021    0.005036   -0.087091   -0.181825    0.154816    3.213950    1.843329   -0.381353   -0.140213  -46.339595    1.587238   -0.024289   -0.449823    0.636178    0.086707    1.098974   -0.885882    3.579735    3.478383   -3.404153    0.330867    0.725031   -1.130655   -4.491990    2.061863   -0.748836    0.518281    0.034942   -0.550566   -0.232625    0.915483    0.073702    0.016615    0.134338   -0.037171    0.003320    0.144798   -0.092188
 33Z    -0.591107    0.199626    0.049064   -0.121586    0.190677   -0.151830   -0.016701    0.145525   -0.018316   -0.039193    0.049519    0.077719    0.007583    0.034803   -0.004164    0.022476    0.041343    0.027852   -0.119289    0.108168    0.576169   -0.119350   -0.262102   -0.108242    3.940574    1.660319    3.911894    1.288772    4.360144   20.755672   -0.086879   -0.017086   -0.214155   -0.947198   -9.671172    9.058336    0.205446    0.325314   -0.977657    0.423545    1.508277   -0.188276   -3.655484    3.459388    4.583998   -1.226023    0.916116   -1.180637    0.005820   -0.098301    0.043770    0.321450   -0.649962   -0.079891    1.505409    1.228005   -1.074537    0.158174   -0.105625   -0.171890    0.012401    0.134045    0.707675    1.314093    0.099832   -0.197326    0.015221   -0.101709   -0.198041    0.441567   -0.067743    0.010481    0.116188   -0.131697   -0.120119    0.472610   -0.964155   -1.654729   -0.564538   -0.029145   -0.154243    0.301614    0.106565   -0.121110    0.284248   -0.113130   -0.165622    0.129962    0.048576   -0.034746   -0.163575    0.246434   -0.064813    0.839964    0.413604   -0.336849    0.532314    1.581392  -43.268674   -0.365193   -0.972370    7.233161   -1.287284   -1.332311    0.062447   -2.401931   -2.927021    2.196319   -0.145252    0.064829    0.778828   -0.960103    0.360296   -0.769107    1.311617   -0.736580    0.085515   -0.669134    0.931923    0.813883   -0.229416    0.061260    0.172605    0.058186   -0.095870    0.109587
 34X     0.052014    0.031978   -0.163575   -0.057824    0.017570    0.041437    0.039802   -0.028356   -0.123904    0.006862   -0.032718   -0.039238    0.019346    0.031003   -0.008684   -0.008429   -0.029203   -0.056153   -1.058586   -0.261293   -1.616554   -0.192421   -0.012057   -0.283698    0.163541    0.154727   -0.080712    3.294820    0.234158   -1.125067   -0.105125    0.156232   -0.006033   -0.056372   -0.228077    0.153149   -0.051246   -0.199585   -0.105130   -0.748264   -1.448524    0.199098    0.124718   -0.002641    0.227002   17.818810   -8.186703    6.227949    0.239482    0.041759    0.034900   -0.024513    0.521747    0.314181   15.471594   10.075045   -2.188646   -0.281421    0.156087    0.046676   -0.831526    0.653121    1.859693    0.102964   -0.186450    0.071983   -0.053570    0.337284    0.550700   -0.118206   -0.013317    0.293802   -0.199682   -0.106562    0.390551    3.385656   -2.408810   -1.522931   -1.872154    0.299676   -0.719879   -1.338064    0.313653    0.529902   -0.219372    0.259483    0.269155    0.020124    0.201871    0.130709   -0.743128    1.997451   -0.019463    1.013844   -0.108448    1.782005   -0.328563   -0.024283   -0.365222  -46.717981    1.697271   -0.659783    5.631219    2.599067    0.604887   -0.024332    1.104027    0.049217    0.149054   -0.022414    0.088213    0.071543   -0.509797   -1.356353    5.786258   -3.948586   -0.797730    0.481566   -1.562214   -1.291179    0.947024   -0.481013   -0.858880    0.210540   -1.082157   -0.476396
 34Y    -0.004767    0.112624    0.034278   -0.270214   -0.104494   -0.230238    0.116080    0.304870   -0.097742    0.003771    0.093968    0.033342    0.074637    0.082710   -0.093120    0.013954    0.051904    0.018971   -0.726349   -0.169927   -0.972095    0.126353   -0.165809   -0.127301    0.524130    0.359153    0.214306    0.270480    4.462504   -5.154792    0.046228   -0.118513   -0.165323   -0.136010   -0.250063    0.316647   -0.053574   -0.153037   -0.062982   -0.561683   -0.992187    0.167476   -0.219004    0.276590    0.257591   -8.215023    7.465502   -3.414777   -0.043111    0.068915    0.009273    0.558171   -1.719046   -0.389966    9.910802   11.026294   -1.611757    0.120655    0.052886    0.017507    0.494786   -0.388226   -1.185701   -0.023629   -0.254211    0.024952    0.279567   -0.709875   -1.991902    0.001483   -0.244608   -0.103478    0.079913    0.103016   -0.015626   -2.127427   17.652176    9.506581    1.122290   -0.021697    0.193962   -1.256402    0.543789    0.550491    1.897621    0.402671   -0.447607    0.073598   -0.120921   -0.202184    0.490594   -0.966294   -0.148150   -0.624208   -0.016663    0.418854   -0.118511   -0.449824   -0.972494    1.697208  -45.136121   -0.745252    4.083032    1.580651    0.468691    0.210859    0.907127   -0.098316   -0.019592    0.142780    0.076523   -0.046041    0.959462    0.915714   -3.555780    2.052366    0.602443   -3.333892    3.533193    3.695155   -0.500418   -0.991793   -0.390395   -0.360578    0.738157    1.098440
 34Z    -0.146288   -0.039655    0.125479    0.168854   -0.093333   -0.124304   -0.093009   -0.175552   -0.000076   -0.011451   -0.048158   -0.001976   -0.037811   -0.079961    0.025002   -0.034315   -0.030869    0.037932    0.008809   -0.085433    0.467462   -0.180941   -0.275447   -0.065634   -1.505177   -0.794957   -1.123496   -1.452697   -5.125402   21.100198   -0.105703    0.019891   -0.216820    0.276564    0.985914   -1.595268    0.020807    0.090197   -0.210220    0.177529    0.397832   -0.095044    1.187961   -1.201238   -1.185620    5.879963   -3.261071    5.535112   -0.024111    0.095223    0.104763    0.578662   -1.547467   -0.104057   -1.910149   -1.400273    3.339424    0.177636   -0.043985   -0.007401   -0.047939   -0.159749    0.860726    0.311838    0.138150   -0.149856    0.119649   -0.380865   -0.969826    0.298571   -0.129006   -0.093644    0.202263    0.163190   -0.157257   -1.231277    9.224565    8.836275   -0.881177    0.023408   -0.162875    0.192363    0.110758    0.036659    1.285655    0.053910   -0.304652    0.169476    0.104203   -0.180895   -0.252148    0.504705   -0.093814    1.370392    0.707138    0.130915    0.393352    0.636093    7.233157   -0.656282   -0.738452  -43.884041   -0.394344   -0.144670   -0.346782   -0.667898   -0.895029    0.766217    0.028428    0.100914    0.081940   -1.278405    1.429383    0.055922    1.341016   -0.731335   -0.866025   -2.385940    3.040418    2.366136   -0.795920   -0.311493    0.076409   -0.096804   -0.132492    0.759858
 35X     0.015979   -0.166753   -0.398403    0.038675    0.245110   -0.070274    0.035127    0.250996    0.033660    0.025397   -0.060599   -0.000840    0.193362    0.173156   -0.652271   -0.068502   -0.032156   -0.001345    4.204675   -0.245961    5.192843    0.171887   -0.207908   -0.325800    0.600850    0.261203   -0.104579   -0.810317   -0.899550    1.606742   -0.181153    0.040665   -0.076313    0.046726   -0.145825    0.231053    0.014606   -0.107334   -0.001276    3.174858    1.422486   -0.663829   -0.141109    0.084598    0.266178   -1.771610    0.164877   -0.214792    0.045146   -0.112361    0.026812    0.107624   -0.121189    0.009069   21.184754    6.337273    3.391879   -0.868795    1.002897    0.380984   -0.239391    0.098663    0.115611    0.262990   -0.082072    0.101475    0.068713   -0.068568   -0.155404   -0.025282    0.034506    0.119658   -0.148212    0.140304    1.609647   -0.295243   -1.788264   -0.761395   -0.317757    0.028410   -0.325278   12.596399   -8.073332   -6.822379    1.256091    1.069232    0.371316    0.020416    0.059529    0.088620   -0.216593    0.174789   -0.098384   -0.559521   -0.066898    0.833214    0.005585    0.086700   -1.287284    5.631116    4.082919   -0.394314  -45.031692   -0.273721    0.363170   -0.338137    0.233709   -0.102500    0.476867   -0.287097   -0.008809    0.127681   -0.009859   -0.111160    1.235694   -0.548767    0.054138   -0.932205    0.625037    0.688852    0.276054   -3.275875   -3.004154    0.128246   -0.042970    0.095862
 35Y    -0.715139    0.653527    0.561628    0.121888    0.055603   -0.122575   -0.104250   -0.290862    0.075050    0.011839    0.077347    0.015242    0.147303   -0.348930   -0.085562    0.008583    0.059847    0.015626   -0.274533    3.286324   -1.406391    0.000473    0.219406   -0.107099   -0.083962   -0.079588    0.170525   -0.385884   -0.403354    0.859161    0.057283   -0.125431   -0.251875   -0.816059   -1.987163    0.820538   -0.024410   -1.282141   -2.241339    1.426506   22.552994   -7.488614   -0.038978   -0.254645    0.182512   -0.814307    0.109840   -0.088356   -0.135564   -0.135973    0.024195   -0.062026   -0.343353    0.019361    6.494040    5.391345    1.346731    1.117615   -0.977033   -0.624423   -0.087980    0.040667    0.059902    1.653162   -1.882795   -0.200850   -0.129852   -0.156881   -0.288877    0.103353   -0.171716   -0.012949    0.420207   -0.014129   -1.606187   -0.201860   -0.414130   -0.149813   -0.056037    0.054728   -0.015077   -7.949041    9.982308    5.651571   -0.653778   -1.090690   -0.609738    0.126806   -0.110001   -0.184910   -0.008385    0.077020   -0.073802    0.033227   -0.315883   -0.125622    0.505922    1.098958   -1.332324    2.599192    1.580786   -0.144677   -0.271618  -47.451735    0.484975   -0.526697    7.825535    1.059861   -0.940198    0.593455    1.683596   -0.002641    0.162296   -0.044194    0.356634   -0.349215   -0.075909    0.571523    0.912283    0.450596   -1.465213    3.381134    3.569478   -0.007145    0.070245    0.230617
 35Z     0.052496    0.052479    0.493991   -0.157033   -0.239787    0.021791   -0.012428   -0.320799   -0.134830   -0.063078    0.068274   -0.001475   -0.354623   -0.159312    0.504315    0.036222    0.012948    0.093110    5.392193   -1.280818   23.832177    0.451904   -1.787150   -1.232267    1.559145    0.972109   -1.144937    0.038702   -0.087502    0.551628   -0.035374   -0.314111   -0.094837    0.440975    0.848201   -0.229727    0.224928   -0.142838    0.891928   -0.665465   -7.317596    6.076635    0.351816    0.022015   -0.072144   -0.557816    0.041938   -0.095954    0.140938    0.201547    0.024177   -0.045769   -0.182384   -0.033381    3.102944    1.189333    3.770852    1.025412   -1.134175   -0.275757   -0.107152   -0.008481   -0.194023   -0.421378    0.514558    0.024748   -0.136363   -0.115277   -0.152556    0.032721    0.034138   -0.190449    0.254739   -0.053427   -1.080057   -0.203434   -0.176533    0.000329   -1.011383    0.151633   -1.611428   -6.911079    5.748053    7.666447   -0.708160   -1.065280   -0.396076   -0.124903   -0.079406   -0.164350   -0.267644   -0.194416   -0.145152   -1.037875    0.044764    7.606520   -1.348589   -0.885864    0.062444    0.604924    0.468719   -0.346773    0.360247    0.481580  -47.036474    0.002908   -1.524771   -0.949247   -0.556266    1.932470    0.036588   -0.096793    0.044585    0.074575    1.250178    0.168774    0.732129    0.598911    0.560426    0.078309   -1.272923    3.320918    2.825701    0.173225    0.190465    0.213499
 36X     3.791613   -3.064298   -0.353245    0.251862    0.263116   -0.153526   -0.267540   -0.599157   -0.174536    0.003727   -0.086330   -0.013042   -0.008389   -0.079643   -0.026178   -0.030773   -0.030149   -0.037306   -0.042318    0.125980   -0.083790    0.169987    0.209941   -0.391021   -0.932599   -0.916478    0.267904   -0.015948   -0.482312    1.606909   -0.266445   -0.057361   -0.399438   12.080275    6.299014   -6.696888    4.607745    0.146891    5.140452    3.330519   -2.150284   -0.670938    1.076792   -1.216518    0.064541   -0.008655   -0.105008    0.109781   -0.056807   -0.006573   -0.002321    0.083378    0.053138   -0.000441    0.308630    0.153523    0.114600    0.609433   -0.220004   -0.191538    0.104250    0.009607   -0.055894   27.210240   -8.584113    3.611793   -0.179398   -0.057268    0.051001   -0.134650    1.343607   -0.507184   -0.344345    1.145869    1.201413   -0.026326   -0.001608    0.149844   -0.200573   -0.049512   -0.087343    0.015713    0.185877    0.181349   -0.072855   -0.000891    0.118361   -1.238706   -0.006079    0.049876   -0.213963   -0.134667   -0.084866    0.519731    0.330575    0.033080    0.449156    3.579826   -2.401913   -0.024327    0.210871   -0.667910   -0.338145   -0.526789    0.002912  -49.923710    4.422056   -0.235015   -0.732405    0.118487    0.937257   -0.821434   -0.355875    0.331615    0.115653    0.043728    0.077272    0.112513   -0.013951   -0.071709    0.112562   -0.194898   -0.879010    0.926532    0.297661    0.135093
 36Y    -1.998216    1.311741    0.228148   -0.025621   -0.140159   -0.001641    0.056018    0.194403    0.127946   -0.016572   -0.012832   -0.009443   -0.204357    0.129099    0.211617   -0.003641   -0.008771    0.037607    0.028619   -1.187945    2.213309   -0.016212    0.215516    0.032003   -1.042868   -0.857998    0.513989   -0.329464   -0.493025    1.541911    0.041110    0.045039    0.042212    6.302783    7.849849   -4.908950    0.147333    3.243493    0.868868   -1.845991   19.328819    5.384066    0.464261   -1.112663    0.387699   -0.205992   -0.101580    0.145224   -0.027205    0.064775    0.006774    0.072076   -0.309936    0.001596   -1.729097   -1.891196    0.235921    0.071381   -0.111555   -0.144105    0.125083   -0.164158    0.307051   -8.642459    6.628732   -1.423151    0.048482    0.009992   -0.032150    0.222800   -0.385895    0.082198    0.292901   -0.499666   -0.793406   -0.157162   -0.218268    0.052313   -0.060693   -0.108248    0.218090    0.776605   -1.855933   -0.721836    0.012141   -0.261267   -0.173456    0.548973    0.007357   -0.057828    0.001468    0.066908    0.071615    0.875916    0.536666   -1.527951    1.824040    3.478412   -2.926983    1.104028    0.907128   -0.895040    0.233672    7.825629   -1.524669    4.419284  -43.755585    1.593857    0.035845   -0.218350    0.202460   -0.653666    0.841707   -0.447361    0.008622    0.058497   -0.228538    0.005476    0.165408    0.018596   -0.523228    1.008433    1.240068   -0.236469   -0.222576    0.051369
 36Z     0.345388   -0.220149   -0.269931   -0.286810   -0.288191    0.116955    0.087278    0.258112   -0.065620   -0.006650    0.042541   -0.013820   -0.042162    0.117880   -0.000137    0.023930    0.041649    0.070300    0.221272    0.178316    0.740465    0.411090    1.716434   -1.285369    1.073338    1.113000   -0.222351    0.113357    0.337528   -1.039947   -0.955252   -0.234293   -1.763129   -6.800566   -4.919250    8.116988    5.280027    0.888702   20.797890   -0.528935    5.328395    4.855414   -0.603805    1.203958   -0.119858   -0.149519    0.074663   -0.169595    0.081732    0.008399   -0.010477   -0.039575    0.158338   -0.013348   -0.311993   -0.392490   -0.047529    1.618719   -0.922253   -1.162072   -0.122794    0.135228   -0.170975    3.367523   -1.320778    4.092757   -0.079679    0.018026   -0.249862   -0.161682    0.089098    0.024824    0.158617   -0.160347    0.299754    0.045178   -0.081871   -0.219165   -0.049629    0.302343   -0.101731    0.400747   -0.742594   -0.187765    0.308298   -0.036045   -0.024693   -0.396886   -0.050778   -0.080821   -0.255200    0.177495   -0.138337   -0.487374   -1.877679    0.126062   -1.349877   -3.404253    2.196322    0.049215   -0.098320    0.766231   -0.102509    1.059929   -0.949252   -0.236986    1.597358  -42.727725   -1.144172   -0.137278    7.504914    0.578265   -0.514092    0.137708    0.181246   -0.184596    0.204314   -0.103561   -0.034026    0.083284   -1.271068    0.908663    0.019261    1.141466   -0.136772    0.880063
 37X     0.776397    0.273790    0.858996    0.028114   -0.029452   -0.074959   -0.241494   -0.566436    0.166047    0.004613   -0.001101   -0.008640    0.011089   -0.045083    0.013389    0.005398    0.035402    0.000328    0.186033    0.015272   -0.123351    3.973930    3.890134   -1.079126   -0.116703   -0.213520    0.024381   -0.039349   -0.041900    0.009080   15.281801    6.820237    9.735473   -0.105907   -0.211304    0.420738    5.020841    0.252361   -5.855976    0.022747    0.595754    0.448461   -0.066802   -0.123835   -0.014393   -0.142799    0.210240   -0.009387   -0.025610   -0.024508    0.058610   -0.246010   -0.084138   -0.161317   -0.191504    0.113066    0.054712   17.849445   -9.728107   -3.371814   -0.027443    0.197822   -0.244319    0.565034   -0.181502    0.069907   -0.571528    0.213828   -1.974484   -0.157753   -0.063023   -0.114893   -0.640138    1.302491   -1.552479   -0.213905   -0.049008   -0.117401    0.531438   -0.227103    0.203130   -0.967619    1.478464    0.699510   -1.990259   -0.294243   -0.350591   -1.534906   -0.528564   -0.568398   -0.845375    1.578440   -0.407320   -0.516034    0.710890    0.216726    0.138234    0.330868   -0.145248    0.149054   -0.019593    0.028425    0.476864   -0.940190   -0.556269   -0.732415    0.035850   -1.144143  -47.545863    0.422696   -1.388522    0.109274    0.013445    0.165301   -0.077997   -1.292709    0.232396    1.251986    0.436880    1.105135    5.630753   -3.552203    0.949119    4.984370   -0.710409    3.803164
 37Y     0.026776    0.028815   -0.508949    0.016294    0.036246    0.014252    0.171830    0.399495   -0.111983   -0.011767    0.009548   -0.025976   -0.043416    0.016075    0.000820    0.002444   -0.028747    0.002300    0.467693   -1.186923   -2.074275    4.066812   20.004302   -5.330459   -1.008354   -1.650090    0.000096   -0.209098   -0.178566   -0.146225    6.597137    6.655065    5.188552   -0.110368   -0.154868   -0.008903    0.264490    3.168750   -1.109167    0.092179    0.243054   -0.036397   -0.310814   -0.060485    0.086889    0.269534   -0.096184    0.030227   -0.005311   -0.029705   -0.035560   -0.000403    0.110362   -0.032276   -0.064085   -0.167983   -0.323622   -9.814758    9.120215    2.231401    0.118166    0.002987    0.281914   -0.106921    0.146036    0.184886   -0.064147    0.303813   -0.711170   -0.071010   -0.117795    0.150662    0.375098   -0.843826    0.811442    0.108370   -0.013895   -0.109217    1.449495   -1.162585    0.692578    0.725142   -0.863482   -0.632720    1.362367    0.239439    0.085725   -0.525153   -0.064360   -0.045272   -0.022227    0.949591    0.222852   -1.038058    7.683844    0.762647    1.139777    0.725014    0.064828   -0.022413    0.142783    0.100908   -0.287110    0.593452    1.932476    0.118490   -0.218331   -0.137427    0.418427  -44.317797   -1.066293    0.043634    0.042419   -0.158010   -1.254045   -0.161614   -0.765469   -0.502158   -0.369543    0.222699   -3.656319    2.165593   -0.491098    1.293782   -1.100120    0.792314
 37Z     1.304912   -0.396829    0.017956   -0.076169    0.021130    0.077520   -0.058289   -0.046545   -0.024307    0.005178   -0.001412    0.002468    0.034075    0.027074   -0.004137   -0.004964    0.029445    0.010554   -0.222862   -0.189363    0.735690   -1.012558   -4.963207    4.798263    0.405433    0.677519   -0.056886    0.058279    0.099699   -0.220732    9.646603    5.228542   10.521975    0.620534    0.833314   -1.670076   -6.183628   -1.086869   22.324780   -0.012451   -1.592691   -1.192566   -0.015269    0.367367   -0.145683   -0.138054    0.124446   -0.019480    0.018064    0.003345   -0.011755   -0.008370    0.163687   -0.205350   -0.172556   -0.292181   -0.009875   -3.210958    2.029213    3.603580   -0.064390    0.182974   -0.186092   -1.776121    0.655875   -1.295746   -0.405041    0.140215   -1.169674   -0.195456    0.179956   -0.113965   -0.093325   -0.100487    0.487942    0.039261   -0.100344   -0.230430   -0.214654    0.403558   -0.042473    0.228292   -0.399459   -0.129803    0.161885   -0.051507   -0.108311   -1.491781   -0.391574   -0.262657   -0.780808    1.233082   -0.024174    0.321165   -1.164956   -0.853916   -0.509467   -1.130635    0.778818    0.088220    0.076526    0.081939   -0.008815    1.683613    0.036601    0.937193    0.202474    7.504775   -1.384120   -1.069635  -46.351985    0.088446   -0.229089    0.194169    0.295228   -0.903862    0.189152    0.186648   -0.027548    0.916904   -0.417623    0.339940   -0.237594    4.018314   -0.564799    2.284581
 38X     0.387076    2.656901   -2.217623    0.065247    0.046699    0.045364   -0.231549   -0.229397   -0.157412   -0.025502    0.026011    0.075439    0.016452    0.005364   -0.017328    0.043835   -0.123446   -0.221169   -0.242129   -0.096260    0.120404   -0.226696   -0.196911   -0.043386   -1.806509   -0.043937   -0.002185   -0.651544    0.897247    1.797735   -0.167792   -0.056942   -0.067721   -0.351424    1.877897   -0.626790    0.077208    0.074506   -0.161760    0.053457    0.166123   -0.026726   17.844665   -5.590808    4.377191    0.345272   -0.181130   -0.064689   -0.098434    0.101827    0.005281    3.168480    0.372196   -0.021432   -0.156014   -0.080567    0.247655   -0.025603   -0.084172    0.056230    3.017445    0.074538    2.037464    0.924350   -0.842291    0.159664    0.060469    0.023235    0.083885   19.891201   10.728139   -9.540067    0.055931   -0.202922    1.433260    0.122247    0.026223    0.212787   -0.145225    0.047636   -0.059700   -0.032116   -0.019231    0.085591    0.094835    0.049598    0.077854   -0.642781   -0.644432    0.269600   -0.009221    0.009657   -0.137779    1.139781    0.518585    0.026395    5.429471   -4.491929   -0.960025    0.071539   -0.046044   -1.278414    0.127681   -0.002641   -0.096790   -0.821427   -0.653654    0.578258    0.109275    0.043636    0.088445  -47.313988   -4.546652    4.364606   -0.128393    0.047497    0.180667   -0.273903   -0.106908   -0.233304   -0.027613    0.175309   -0.447225    0.331945    0.271447    0.057752
 38Y     1.429668    2.201449   -2.357615    0.130607    0.334804    0.380419   -0.153672   -0.435412    0.057450    0.007396   -0.069638   -0.114059   -0.014288   -0.003687    0.023062   -0.041927   -0.082240   -0.041446    0.101521    0.038187   -0.076517   -0.004465    0.119952    0.059309    0.926662    0.023431   -0.005847    0.442341   -0.423606   -1.035975    0.010475   -0.107389    0.259061    0.233051   -0.535669    0.176661    0.086917   -0.139186    0.316969    0.067253   -0.297009    0.016348   -5.474580    5.192457   -1.836056    0.030394   -0.104148   -0.093653   -0.011166   -0.022239   -0.000479    0.164239   19.457084    5.261648    0.051714   -0.208816   -0.224101   -0.237521   -0.075418    0.088261    0.055542    2.841062    0.813320    0.334384   -0.953371    0.459276    0.363383   -0.985761    2.030106   10.710059   10.637385   -6.217271   -0.161622   -0.064838    1.170721    0.752976   -1.781302   -0.813819    0.107007    0.060261    0.024030   -0.139205   -0.214224   -0.039952   -1.390431   -1.704837    0.281212   -0.758802   -0.558756    0.505420   -0.024449    0.288378   -0.017693   -0.425088   -0.386433    0.080914   -3.000333    2.062035    0.360317   -0.509785    0.959447    1.429396   -0.009857    0.162297    0.044582   -0.355922    0.841697   -0.514095    0.013445    0.042418   -0.229092   -4.547619  -44.093756    2.907320   -0.004379   -0.115339    0.081032   -0.430342    6.874506   -1.148598    1.053643    0.796920   -0.517946    0.622777    0.429300   -1.542620
 38Z    -1.049907   -2.282960    1.458707    0.176830    0.161246   -0.031457   -0.121454    0.028353    0.212607    0.162680   -0.087855    0.249791   -0.102788   -0.109168    0.176182   -0.166800    0.178231    0.255314   -0.110491   -0.009190   -0.213096   -0.278888    0.166272   -0.127432   -0.787565    0.002281   -0.055840    0.240436    0.022072    0.681837   -0.104491    0.269999   -0.106530   -0.229738    0.365319   -0.085362   -0.078996    0.088357   -0.141052    0.009959    0.117719   -0.053650    4.071105   -1.740621    4.400293    1.370336   -0.885111   -1.276764   -0.132108   -0.034564    0.095991   -0.031113    5.374906    5.008466    0.308548   -0.020513   -0.010910   -0.105654    0.066273   -0.092591    2.196166    0.913224   24.997009   -0.386102    0.813178   -0.164309    0.208928    0.336888    0.754106   -9.534903   -6.258932    8.816441    0.171624    0.446241   -0.780688    0.388315   -0.679198   -0.177956   -1.220222   -0.271976   -1.645852    0.060399   -0.019966   -0.162174   -0.278497   -0.473047    0.085808    0.675848    0.693521   -0.154176    0.092312    1.655699   -1.293272    1.234338   -0.070692    0.754778    0.722579   -0.748838   -0.769104   -1.356339    0.915692    0.055917   -0.111165   -0.044198    0.074571    0.331642   -0.447360    0.137709    0.165295   -0.158008    0.194168    4.362817    2.910402  -48.007508   -0.305187   -0.111639    7.446020   -0.285333    0.753066   -1.062449    0.011096   -0.124782    0.472911   -0.183512   -1.700322    0.083546
 39X    -0.000569    0.151249   -0.045051    0.064394   -0.021061    0.062721    0.020431   -0.014754    0.002581    0.012211    0.005811   -0.004898    0.011761    0.003600   -0.004817    0.001221    0.000228    0.002198   -0.720046    0.106616   -2.290446   -0.941695    1.680707   -0.469395   -1.795720   -0.614837   -0.641716   -0.834740    0.632513   -1.856429    0.428907   -0.131670    0.129828   -0.201401   -0.071138   -0.152133    0.006233    0.230746   -0.279612   -0.216287   -0.068782   -0.199983    0.132420   -0.144621    0.042228   15.452060   -8.686103   -4.798606   -0.101479   -0.018584   -0.071911   -0.031532    0.272855    0.136957   -2.037875   -0.349286   -0.343627   -0.168116    0.237319   -0.024389    3.032364   -0.029290   -1.919405   -0.065410   -0.112736   -0.030928    0.186828    0.122166    0.058367    0.080220   -0.047971    0.018099   -0.033985   -0.029598    0.000564   -1.032858    1.461963    0.545707   16.730433    6.676916    7.215135   -0.219106   -0.041409   -0.163383   -0.219304    0.096436    0.099797   -0.011467   -0.024618    0.031392    3.574999    2.455369   -0.659712    5.513009   -0.835080    4.057254    1.103536    0.518275    1.311633    5.786311   -3.555705    1.340981    1.235704    0.356638    1.250193    0.115655    0.008621    0.181249   -0.077996   -1.254054    0.295224   -0.128386   -0.004380   -0.305161  -44.918627    1.686940   -2.032404    0.482808   -0.769087   -0.663469    0.157306   -0.016888    0.017102   -0.372212    0.136685    0.158263
 39Y     0.858207    0.564107    0.012582   -0.050768    0.046725   -0.005146    0.004559    0.056956    0.001403    0.012530    0.016633   -0.001618    0.001346    0.007100    0.005215    0.008409    0.028428   -0.014051   -0.074589    0.237357   -0.688284   -0.107516    0.958257    0.069896   -0.530002   -0.093173   -0.004788    0.498767   -0.418048    1.064195    1.448448   -1.111853    0.601947   -0.071522   -0.131197    0.172108    0.119972    0.010107    0.331316    0.050287    0.103424   -0.019685   -0.144352    0.097783    0.121940   -8.699210    9.074016    3.403985    0.053612   -0.055602   -0.003831    0.062327    0.264428    0.008108    1.416590    0.345806    0.045731    0.250833   -0.092053    0.052656   -0.003795    2.894312   -1.113526   -0.252759   -0.059797    0.053166    0.494450   -0.985276   -2.110519   -0.058133   -0.110969    0.039518   -0.149802   -0.176660   -0.093970    0.776136   -0.916189   -0.589641    6.203468    6.256010    3.354215    0.122247   -0.019180   -0.107950   -0.032293   -0.183118   -0.323655   -0.976004   -1.702690   -0.127364    2.658441   22.660984   -5.946825    1.265393   -1.162710    0.896766    0.167173    0.034943   -0.736597   -3.948811    2.052431   -0.731350   -0.548767   -0.349214    0.168771    0.043726    0.058496   -0.184600   -1.292707   -0.161617   -0.903844    0.047493   -0.115317   -0.111740    1.685700  -46.139814    0.033602   -0.197344    0.593511    2.036820   -0.011192    0.155919    0.113638   -1.100551    7.466741    1.231406
 39Z    -0.350388   -0.710476    0.594130    0.021684    0.070402    0.071352   -0.026087    0.014924    0.233114    0.001429    0.002882   -0.035467   -0.011010    0.001467    0.046885    0.014265   -0.010069   -0.016911   -0.363720    0.031894   -0.939542   -0.641583    0.970458   -0.115870   -1.245545   -0.318258   -0.194009   -0.188573   -0.107876    0.669821   -0.204347    0.395124   -0.023788   -0.213907    0.174731   -0.085085   -0.064552    0.192355   -0.185364    0.022161    0.160994   -0.175056   -1.464161    0.631581   -1.209722   -4.555862    3.121621    4.797257    0.012888   -0.056645   -0.018337   -0.013288   -1.411601   -1.226281    0.457662    0.020995   -0.029025   -0.131438    0.129213   -0.019854   -1.966864   -1.259550   25.418626   -0.000147    0.284126   -0.126086   -0.176916   -0.331623    0.642627    0.861953    0.787919   -1.703590    0.046360    0.041608   -0.213009    0.390907   -0.658021   -0.178150    7.131959    3.505722    6.919071    0.051697   -0.090346   -0.232605   -0.121160   -0.255483   -0.016220    0.335949    0.633720    0.025189   -0.655344   -5.518857    4.845179    3.440719   -0.360422    1.835948    1.701093   -0.550568    0.085519   -0.797796    0.602466   -0.866009    0.054144   -0.075911    0.732148    0.077274   -0.228537    0.204316    0.232410   -0.765493    0.189153    0.180650    0.081027    7.445850   -2.029991    0.030796  -46.440322   -0.132326    1.594350    0.177753    0.078187    0.084489    0.088781    0.241615   -0.855128   -0.972419
 40X     0.040462    0.103404   -0.852849   -0.234686   -0.043764    0.058192    0.218411    0.720658   -0.222200   -0.008941   -0.025619    0.021619    0.025398    0.022453   -0.005032   -0.022151   -0.002831   -0.006586    0.108017   -0.034586   -0.122538   -0.230468    0.183395   -0.083625    0.006595    0.062144    0.117984   -0.149430    0.403416    1.444462   -0.440381    0.103523   -0.597455   -0.035293    0.022739    0.120263   -0.237409    0.083469    0.081707    0.090768   -0.135004   -0.034519    0.003708    0.093598    0.129285   -0.822591    0.942970    0.229023    0.190838    0.061491   -0.009928    3.143943   -1.860779    0.756622    1.064536    1.086903    0.146322   -1.800207    0.237459   -0.139203    0.028873    0.036560    0.268436   -0.101022    0.077768    0.199944    6.296351    0.347237    7.810137    0.256551    0.141678    0.145316   -0.934830   -1.458135    1.312977   11.017899   -6.433886   -7.546461   -0.183019    0.030697   -0.055707   -0.342063   -1.539341   -0.941676   20.174867    7.890642    0.369742    0.820611    0.432704   -0.059602    0.254310   -0.344625   -0.542250    0.114435   -0.042302    0.084752    0.059707   -0.232632   -0.669143    0.481503   -3.333995   -2.385950   -0.932206    0.571519    0.598827    0.112513    0.005474   -0.103557    1.251978   -0.502159    0.186642   -0.273908   -0.430309   -0.285335    0.482819   -0.197330   -0.132323  -43.796450   -0.206562   -0.689635    5.392544    3.562514   -0.147321   -1.092581   -0.400558    1.550645
 40Y     0.458621    0.789854   -1.022855   -0.103380   -0.305526   -0.399953    0.229902    0.436544   -0.347787   -0.050863    0.096956    0.007538    0.041584    0.025742   -0.059369    0.021007    0.029859   -0.033726   -0.137920   -0.143023   -0.319626    0.000927    0.084903   -0.064657    0.169431   -0.107741   -0.176616    0.339880   -0.454426   -1.478499   -0.137788    0.106453   -0.196072    0.134350   -0.198689   -0.067630   -0.085289    0.031235    0.050406   -0.082233   -0.321866   -0.012573    1.290826   -1.603330   -0.087436    1.014099   -0.921992   -0.475676   -0.000925    0.118912   -0.056669   -1.825018   20.710867   -6.832700   -0.537856   -1.040709   -0.481575   -1.075391    0.152450   -0.093573    0.106464   -0.970408   -2.009171   -0.047344   -0.198479    0.176760    0.344022    3.199086    0.862091   -0.801165   -1.667270    0.639946   -0.552351   -0.843647    0.843331   -6.638307    8.318912    6.281388    0.031377   -0.116799   -0.241828   -0.318234   -0.553361   -0.226623    7.930695    6.474637    0.334079    0.091458    0.119243    0.220794    0.022632    0.093830   -0.098280   -0.018055    0.065176    0.212668   -0.989764    0.915480    0.931934   -1.562140    3.533227    3.040377    0.625041    0.912281    0.560458   -0.013950    0.165407   -0.034022    0.436873   -0.369545   -0.027549   -0.106880    6.874417    0.753147   -0.769096    0.593507    1.594334   -0.201292  -45.470624   -1.558882    2.981713    1.844508   -0.176784   -0.215663   -0.406052    0.070880
 40Z    -1.048451   -0.641106    0.117516    0.112765    0.084088    0.396346   -0.107079   -0.378205    0.026805    0.073381   -0.234135    0.076839   -0.064842   -0.080330    0.126097   -0.119245   -0.074228    0.030027   -0.141930   -0.096114   -0.166276   -0.253246   -0.199951   -0.143918   -0.169527   -0.099317   -0.194453    0.154332   -0.300541   -1.111579   -0.958683    0.136251   -1.685134    0.019683    0.111437   -0.198114   -0.074024   -0.011087   -0.251091   -0.045503   -0.153058   -0.016837   -0.310651    0.431669   -0.089668    1.163727   -1.318879   -0.128686    0.128886    0.011783    0.057307    0.810987   -7.188498    6.129289   -0.772095   -1.139785   -0.228617   -0.171739    0.058726   -0.088851    0.255918   -0.252470    0.773336    0.312265    0.037938   -0.071148    8.276237    0.857378   23.048918    0.428465    0.718192   -0.120840    0.152718    0.205380    0.199311   -7.888020    6.308424   10.401310   -0.037160   -0.315015   -0.093146   -0.072166    0.182228    0.132326    0.373109    0.318726    2.939772    1.543190    0.958585   -1.212780    0.430823   -1.559867   -1.233907    0.173985    0.208056    0.219841    0.113095    0.073699    0.813891   -1.291190    3.695277    2.366201    0.688932    0.450561    0.078310   -0.071709    0.018598    0.083282    1.105123    0.222703    0.916882   -0.233297   -1.148813   -1.062452   -0.663466    2.036816    0.177748   -0.694745   -1.564531  -48.414554   -0.065893   -0.139049   -0.085151   -1.062960   -0.231539    7.485851
 41X    -0.724314   -0.217749   -0.235459   -0.073378   -0.079530   -0.152239    0.329198    0.423996   -0.242123    0.161046    0.205893   -0.105221   -0.144925    0.309285    0.066199   -0.095194    0.040650   -0.004222   -0.036906    0.262382    0.396408   -0.632319    2.016635   -0.134019    0.018607    0.158398    0.083635   -0.142222   -0.000721    0.349951   -1.823366    0.281999   -0.867544   -0.094739   -0.000947    0.227110   -0.995653    0.576366    1.505793    0.007761    0.416650    0.300453    0.084885   -0.171456    0.102015   -0.296770    0.157503    0.026942   -0.019713   -0.058855    0.049203   -0.605595   -1.609046    0.370626   -0.165316    0.264981    0.366097   18.553612  -10.534966    4.144548   -0.018360   -0.182324   -0.098815    0.060117    0.164619    0.445059   -1.033566   -0.387309   -1.388432   -0.016674   -0.240261    0.192321    3.418542    0.725568   -1.310407   -1.255118    0.266707    0.703307   -0.092777    0.160015   -0.016830    3.129841   -1.216611   -1.316236   17.230175   10.911759   -0.275622   -0.016035    0.009715   -0.477020   -0.187672   -0.012615   -0.242422    0.188107   -1.111288   -0.405586    0.048731    0.016615   -0.229420    0.947032   -0.500423   -0.795915    0.276137   -1.465331   -1.272989    0.112583   -0.523246   -1.271084    5.630809   -3.656184   -0.417574   -0.027616    1.053647    0.011103    0.157307   -0.011192    0.078180    5.392657    2.981700   -0.065990  -48.408714    0.597999    0.118751    1.159794   -0.023029    1.787467
 41Y    -0.252725   -1.282715   -0.989953   -0.091298   -0.301528   -0.168556    0.749428    1.866306   -0.294529    0.106646   -0.105611    0.001247    0.137133    0.666142   -0.342858   -0.091660   -0.110412   -0.044069    0.390335   -0.622669   -1.866156    0.435083   -1.054200   -0.079676    0.061648   -0.112406   -0.174535    0.117990    0.124034   -0.045403    1.167451   -0.041274    0.371693    0.003652   -0.185647   -0.055416    0.642016   -0.433998   -1.108355    0.480312   -1.639316   -0.423915   -0.005032   -0.205935    0.035567    0.096373    0.072056    0.020401   -0.079032   -0.062673    0.028814   -0.396598   -0.942028    0.215038    1.735931    0.275161   -0.200070  -10.629197    9.731675   -2.854275   -0.021396   -0.139847   -0.074867   -0.052582    0.296517   -0.043387   -0.632087   -0.290571   -0.706011   -0.143127   -0.270825    0.629660    0.780987    7.458665   -7.449510   -1.022461    0.448251    0.694280    0.051822   -0.135224   -0.115939   -1.070782   13.874992   10.895431   11.073234   11.109144   -0.058074    0.424728    0.418067   -0.001976    0.113454   -0.169274   -0.115358   -0.325194    0.832090    0.963308   -0.036202    0.134334    0.061263   -0.481030   -0.991792   -0.311484   -3.275804    3.381004    3.320742   -0.194894    1.008442    0.908653   -3.552412    2.165628    0.339903    0.175305    0.796932   -0.124764   -0.016888    0.155916    0.084483    3.562731    1.844524   -0.139109    0.597635  -47.660873   -1.137744   -0.533492    0.098937    0.355506
 41Z     0.145847    0.424727    3.342171    0.221348    0.688118    0.046937   -2.011292   -5.192043   -0.083059    0.436035    0.644950    0.034022    0.405100    0.852072   -0.225759    0.090922    0.887502   -0.096199    0.282463   -0.406986   -1.408632   -0.116422    0.225464   -0.189972    0.162840    0.107812   -0.203862    0.180936    0.084103   -0.175960   -0.499180    0.041137   -0.151967    0.177242   -0.136049   -0.066871   -0.237613   -0.135518    0.508832    0.555841   -1.857773   -0.083524    0.236803    0.074391   -0.139931    0.179921   -0.039137   -0.005389    0.115361    0.098120    0.036133    0.086705    0.174774   -0.048756    1.713941    0.004308   -0.225314    3.766458   -2.560233    3.799528    0.037271    0.048318   -0.128558    0.876718   -0.852239   -0.578408    0.091423    0.008466    0.261382    0.220802    0.400136   -0.833720   -1.013715   -6.019419   19.060325   -0.012006    0.181940    0.094526   -0.101934    0.006702   -0.221136   -1.195079   10.379987   13.387365   -0.019486    0.103382    2.632695   -0.995561   -0.625616   -0.510615   -0.128895   -0.200408   -0.065128   -0.139202   -0.075380    0.905741   -0.183760   -0.037171    0.172607   -0.858867   -0.390396    0.076401   -3.004094    3.569457    2.825558   -0.879040    1.240064    0.019264    0.949145   -0.491085   -0.237600   -0.447228   -0.517947    0.472899    0.017102    0.113642    0.088780   -0.147337   -0.176791   -0.085157    0.122223   -1.134194  -42.080400    0.918266    0.488811    0.080751
 42X     4.140968    2.357913    0.392473    0.029354   -0.001316   -0.013719    0.195826    0.365146    0.165294   -0.038980   -0.060346   -0.028507   -0.010754   -0.006528   -0.002633    0.003802   -0.058190   -0.024381    0.035180   -0.221842   -0.224748   -0.769058   -1.751755   -0.377434   -0.116503   -0.219781   -0.012985   -0.036408    0.047129   -0.018940   16.007667   -5.693572    8.820573   -0.130889    0.022408   -0.153902   -0.540185   -0.199123   -2.129424   -0.159723    0.026087   -0.202310   -0.164534   -0.055302   -0.003865   -0.151213    0.248784    0.032497    0.022721   -0.005748    0.017676    0.192775   -0.542731    0.506268   -0.070433    0.064515   -0.015017   -1.647764    0.553081   -0.516519    0.059937    0.051270   -0.279744   -1.478140    0.275878   -0.264976    5.243772    0.411490   -5.532150   -0.656231   -0.898908    0.386956   -0.753843   -0.610960   -1.000230   -0.084343    0.282031    0.500921    0.606153    0.338670    0.178504   -0.196319    0.121789   -0.085069    0.505469    0.259222   -0.038755   21.444282   14.372899   -2.390928    4.283628   -3.713526   -1.249463   -0.334723    1.256348    0.121880    0.111268    0.003322    0.058182    0.210540   -0.360578   -0.096802    0.128246   -0.007148    0.173234    0.926551   -0.236468    1.141483    4.984371    1.293648    4.018124    0.331944    0.622776   -0.183511   -0.372237   -1.100667    0.241605   -1.092554   -0.215655   -1.062913    1.159802   -0.533481    0.918249  -51.819422   -6.480780   -1.764996
 42Y     2.839254    1.229387    0.140248   -0.007472    0.017040   -0.015621    0.131914    0.342835    0.063830   -0.020238   -0.022362   -0.036725   -0.006704    0.016708   -0.005304    0.008674   -0.021597   -0.021593   -0.117149   -0.019554   -0.333858   -0.022719    0.822395   -0.158537   -0.255453   -0.122731   -0.052734    0.189379   -0.203179    0.148686   -5.217716    5.355409   -3.675557   -0.049120   -0.012299    0.063167    0.052154    0.229040    0.585131   -0.023495    0.061182    0.000083    0.075757   -0.180095    0.321866    1.070701   -1.576909   -0.034376   -0.001320   -0.015864   -0.000811   -0.080641    0.151407    0.153372    0.286485   -0.062558   -0.053180    0.458995   -0.031108    0.040754   -0.122667   -1.118639    2.063080   -1.020304    0.359340    0.051454    0.494166    3.236784   -0.750308   -0.676659   -0.691556    0.573799   -0.462196   -0.583904   -0.568616    0.078811   -0.041471    0.208492   -1.340665   -1.222889   -0.599446    0.047519   -0.098988   -0.139831    0.241723    0.166832   -0.152906   14.326113   14.650241   -1.923719   -4.089185   18.407385    5.446755    1.256494    0.052425    0.876429   -0.012896    0.144800   -0.095863   -1.082148    0.738145   -0.132490   -0.042966    0.070239    0.190485    0.297658   -0.222574   -0.136763   -0.710481   -1.100129   -0.564820    0.271451    0.429295   -1.700332    0.136669    7.466801   -0.855056   -0.400542   -0.406035   -0.231390   -0.023024    0.098937    0.488802   -6.478159  -46.292184    0.823402
 42Z    -0.191284   -0.218980   -0.185361    0.049644   -0.026242    0.183210    0.036335    0.003056    0.060278    0.012672   -0.008937    0.015865   -0.004464    0.006497    0.000360    0.008721    0.003856   -0.006496   -0.043953   -0.202121   -0.190995   -0.702266   -1.219499   -0.086094   -0.127245   -0.144542   -0.023668    0.069637   -0.086450   -0.210594    8.695269   -3.713757    8.826407    0.048321    0.091369   -0.222050   -0.355091   -0.083705   -1.086406    0.005238   -0.180071   -0.212273   -0.175468    0.299169   -0.054008    0.467048   -0.722132   -0.068756   -0.032682    0.012168   -0.084381   -0.383150    1.494253   -1.325998   -0.037942   -0.342714   -0.173685   -1.495671    0.351415   -0.255523   -0.182553    0.165822    0.818457   -0.050911    0.066322   -0.124763   -5.605802   -0.685969   18.811292    0.175774    0.341731   -0.085344   -0.150218   -0.009971    0.267400    0.452838   -0.904068   -1.720302   -0.245191   -0.490078   -0.019993   -0.274622   -0.166734   -0.116838   -2.018866   -0.879692   -1.036081   -2.371506   -1.808768    3.715379   -1.235783    5.119899    5.059777    0.215159    0.914926    0.171682    0.095939   -0.092190    0.109585   -0.476382    1.098423    0.759848    0.095867    0.230607    0.213516    0.135093    0.051370    0.880083    3.803308    0.792281    2.284546    0.057745   -1.542635    0.083583    0.158255    1.231506   -0.972414    1.550532    0.070868    7.485989    1.787460    0.355510    0.080760   -1.759804    0.828207  -41.565992
 
 
 Eigenvectors and eigenvalues of the dynamical matrix
 ----------------------------------------------------
 
 
   1 f  =   63.573265 THz   399.442602 2PiTHz 2120.575847 cm-1   262.917778 meV
             X         Y         Z           dx          dy          dz
      2.124835  0.228444  6.506617    -0.000115   -0.000555   -0.001442  
      0.324923 -4.154552  4.773083    -0.540006   -0.529034   -0.010623  
      1.216448 -2.361878  4.804560     0.013266   -0.020207    0.012595  
      0.258634 -1.981773  5.163292    -0.015229    0.007782    0.006348  
      1.429444 -2.439315  3.740089     0.005706    0.007272   -0.014381  
      1.955797 -2.677575  5.536787    -0.016518    0.016186   -0.016619  
     -5.025865 -1.764611  9.717240     0.000032   -0.001213    0.000323  
     -4.204110 -3.378587  7.788823     0.000155   -0.000122   -0.000078  
     -3.337605 -0.865251  7.872005     0.001393   -0.000191   -0.000636  
     -1.756439  0.131940  9.791705     0.001839   -0.000145   -0.000057  
     -1.743834  1.344936  2.425766     0.000094    0.000055   -0.000133  
     -1.717384  1.122339  7.345692     0.000055    0.000876    0.000020  
     -1.042630  1.896660  4.895063    -0.000336    0.000108    0.000797  
     -0.787153  3.520998  6.967360    -0.001672   -0.000730    0.001701  
     -0.739284 -1.338415  7.785064     0.000146   -0.000572   -0.000609  
     -0.526567 -1.044511 11.900521    -0.000260    0.000514   -0.000123  
     -4.466507  1.934636  9.652422     0.465085    0.457929    0.011229  
      0.725398 -3.493559  7.691168     0.000880    0.001206   -0.001716  
      0.845778  5.570662  6.658857     0.000534    0.000099    0.000097  
      0.773244  1.101422  3.074898    -0.000197    0.000274    0.000054  
      0.880396 -1.867291  9.832408    -0.000102   -0.000070   -0.000713  
      0.879557  1.426713  6.692550    -0.000684    0.000589    0.000434  
      1.478051 -4.920191  9.804119    -0.000017    0.000070   -0.000868  
      1.927717 -1.148177  7.532018    -0.000430   -0.000953    0.000235  
      1.949155 -0.513824  4.851019     0.001770    0.006592   -0.000811  
     -2.090220  1.056704 12.225170     0.000625    0.000866    0.000071  
     -5.853069 -1.328206  7.240335    -0.000480   -0.000526   -0.000409  
     -1.750047  5.954885  7.168937    -0.000543   -0.000949    0.000678  
      3.384974  1.201572  3.381402     0.000868    0.000767    0.000204  
      3.695540  0.896815  6.612118     0.000159    0.000173    0.000161  
      4.542883  3.391313  6.990624    -0.000057   -0.000030    0.000083  
     -4.603408 -1.840046  8.148086    -0.000305    0.000343    0.000233  
     -1.872678 -0.249737  8.201292    -0.001271   -0.000452    0.000316  
     -1.867605 -0.305489 11.362756    -0.000524   -0.000899    0.000035  
     -0.663743  5.030978  6.385622     0.000582    0.000872   -0.001346  
     -0.606524  1.961685  6.472553     0.001142   -0.000392   -0.001278  
     -0.567268  1.968216  3.341940     0.000042    0.000193   -0.000200  
      0.730847 -1.935740  8.223856     0.000287    0.000992    0.000942  
      0.756338 -1.942338 11.438888     0.000360   -0.000000    0.000331  
      0.882123 -4.997057  8.303684    -0.000882   -0.001134    0.000325  
      2.090809  0.234289  3.396049    -0.000248   -0.000731    0.001179  
      4.928360  1.878161  6.465079     0.000027    0.000053    0.000146  
 
   2 f  =   62.385612 THz   391.980358 2PiTHz 2080.960007 cm-1   258.006042 meV
             X         Y         Z           dx          dy          dz
      2.124835  0.228444  6.506617    -0.000108    0.000420    0.000450  
      0.324923 -4.154552  4.773083     0.016234    0.023064   -0.011864  
      1.216448 -2.361878  4.804560     0.255483   -0.111597    0.461096  
      0.258634 -1.981773  5.163292    -0.116735    0.052074    0.034421  
      1.429444 -2.439315  3.740089     0.087755   -0.028383   -0.467530  
      1.955797 -2.677575  5.536787    -0.461287    0.199064   -0.459118  
     -5.025865 -1.764611  9.717240     0.000213   -0.000035   -0.000585  
     -4.204110 -3.378587  7.788823     0.000091   -0.000578    0.000130  
     -3.337605 -0.865251  7.872005    -0.000213   -0.000049   -0.000141  
     -1.756439  0.131940  9.791705    -0.000126    0.000286    0.000016  
     -1.743834  1.344936  2.425766     0.000565    0.000029    0.000253  
     -1.717384  1.122339  7.345692    -0.000245   -0.000482   -0.000284  
     -1.042630  1.896660  4.895063    -0.000016   -0.000190   -0.000492  
     -0.787153  3.520998  6.967360     0.001226   -0.000992    0.000004  
     -0.739284 -1.338415  7.785064     0.000411    0.000013   -0.000450  
     -0.526567 -1.044511 11.900521     0.000241   -0.000146    0.000077  
     -4.466507  1.934636  9.652422    -0.018901   -0.021267    0.002683  
      0.725398 -3.493559  7.691168     0.000096   -0.000182   -0.000015  
      0.845778  5.570662  6.658857     0.000403    0.000077   -0.000381  
      0.773244  1.101422  3.074898    -0.000221    0.001029   -0.000534  
      0.880396 -1.867291  9.832408     0.000119   -0.000048    0.000394  
      0.879557  1.426713  6.692550    -0.000107   -0.000585   -0.000372  
      1.478051 -4.920191  9.804119     0.000017    0.000010    0.000138  
      1.927717 -1.148177  7.532018    -0.000375   -0.000729    0.000046  
      1.949155 -0.513824  4.851019    -0.003100    0.002138   -0.006455  
     -2.090220  1.056704 12.225170    -0.000386    0.000514   -0.000230  
     -5.853069 -1.328206  7.240335     0.000008    0.000101   -0.000033  
     -1.750047  5.954885  7.168937     0.001049    0.002533    0.000599  
      3.384974  1.201572  3.381402    -0.000539   -0.000044   -0.000110  
      3.695540  0.896815  6.612118    -0.000399   -0.000764   -0.000484  
      4.542883  3.391313  6.990624     0.000068    0.000258    0.000177  
     -4.603408 -1.840046  8.148086    -0.000020    0.000179    0.000149  
     -1.872678 -0.249737  8.201292     0.000324   -0.000249    0.000109  
     -1.867605 -0.305489 11.362756    -0.000008   -0.000182    0.000160  
     -0.663743  5.030978  6.385622    -0.002557   -0.000748    0.002520  
     -0.606524  1.961685  6.472553     0.000007    0.000998    0.000577  
     -0.567268  1.968216  3.341940    -0.000372    0.000292    0.000031  
      0.730847 -1.935740  8.223856    -0.000109   -0.000099    0.000480  
      0.756338 -1.942338 11.438888    -0.000066   -0.000041   -0.000235  
      0.882123 -4.997057  8.303684     0.000482    0.000223    0.000316  
      2.090809  0.234289  3.396049     0.000485   -0.001188   -0.001983  
      4.928360  1.878161  6.465079    -0.000330   -0.000087   -0.000166  
 
   3 f  =   61.935654 THz   389.153193 2PiTHz 2065.951050 cm-1   256.145169 meV
             X         Y         Z           dx          dy          dz
      2.124835  0.228444  6.506617    -0.000542    0.000133   -0.000569  
      0.324923 -4.154552  4.773083    -0.000050    0.013955    0.007869  
      1.216448 -2.361878  4.804560     0.427365   -0.171376   -0.287456  
      0.258634 -1.981773  5.163292    -0.574482    0.234443    0.222353  
      1.429444 -2.439315  3.740089    -0.100901    0.035844    0.463138  
      1.955797 -2.677575  5.536787    -0.151187    0.063944   -0.132156  
     -5.025865 -1.764611  9.717240    -0.000257    0.000155    0.000514  
     -4.204110 -3.378587  7.788823    -0.000137    0.000052    0.000010  
     -3.337605 -0.865251  7.872005    -0.000601   -0.000088    0.000063  
     -1.756439  0.131940  9.791705    -0.000151    0.000045   -0.000074  
     -1.743834  1.344936  2.425766    -0.000156   -0.000019   -0.000087  
     -1.717384  1.122339  7.345692    -0.000198    0.001284    0.000456  
     -1.042630  1.896660  4.895063    -0.000152    0.000227   -0.000020  
     -0.787153  3.520998  6.967360    -0.001473    0.000975    0.000663  
     -0.739284 -1.338415  7.785064     0.000975   -0.000524    0.000899  
     -0.526567 -1.044511 11.900521     0.000110   -0.000130   -0.000061  
     -4.466507  1.934636  9.652422    -0.006920   -0.012165   -0.002915  
      0.725398 -3.493559  7.691168     0.000034    0.001151    0.000635  
      0.845778  5.570662  6.658857    -0.000795   -0.000311    0.000289  
      0.773244  1.101422  3.074898     0.000352   -0.000317   -0.000258  
      0.880396 -1.867291  9.832408    -0.000089    0.000140   -0.000475  
      0.879557  1.426713  6.692550     0.000357   -0.000056    0.000360  
      1.478051 -4.920191  9.804119    -0.000100    0.000058    0.000062  
      1.927717 -1.148177  7.532018     0.000114    0.000545    0.000885  
      1.949155 -0.513824  4.851019    -0.004792    0.002068    0.004516  
     -2.090220  1.056704 12.225170     0.000148    0.000101   -0.000072  
     -5.853069 -1.328206  7.240335     0.000098   -0.000008    0.000136  
     -1.750047  5.954885  7.168937    -0.000126   -0.002140   -0.000769  
      3.384974  1.201572  3.381402    -0.000382   -0.000908    0.000599  
      3.695540  0.896815  6.612118    -0.000235   -0.000256    0.000138  
      4.542883  3.391313  6.990624    -0.000133   -0.000021   -0.000130  
     -4.603408 -1.840046  8.148086    -0.000007   -0.000095    0.000048  
     -1.872678 -0.249737  8.201292     0.000135    0.000399   -0.000199  
     -1.867605 -0.305489 11.362756    -0.000065    0.000128    0.000014  
     -0.663743  5.030978  6.385622     0.002730    0.000545   -0.002612  
     -0.606524  1.961685  6.472553     0.000042   -0.000901   -0.000146  
     -0.567268  1.968216  3.341940     0.000217   -0.000174    0.000098  
      0.730847 -1.935740  8.223856    -0.000396    0.000129    0.000172  
      0.756338 -1.942338 11.438888     0.000006    0.000026    0.000260  
      0.882123 -4.997057  8.303684    -0.000134   -0.000721    0.000011  
      2.090809  0.234289  3.396049    -0.000507    0.001760    0.000818  
      4.928360  1.878161  6.465079     0.000168    0.000136    0.000032  
 
   4 f  =   52.730214 THz   331.313706 2PiTHz 1758.890616 cm-1   218.074545 meV
             X         Y         Z           dx          dy          dz
      2.124835  0.228444  6.506617     0.000015   -0.001332   -0.001323  
      0.324923 -4.154552  4.773083     0.002209    0.004877   -0.003948  
      1.216448 -2.361878  4.804560     0.022977    0.004644    0.008613  
      0.258634 -1.981773  5.163292    -0.518021    0.210814    0.193542  
      1.429444 -2.439315  3.740089     0.113632   -0.041284   -0.581144  
      1.955797 -2.677575  5.536787     0.371715   -0.156175    0.365945  
     -5.025865 -1.764611  9.717240     0.000533    0.000169   -0.001029  
     -4.204110 -3.378587  7.788823     0.000037    0.000228    0.000023  
     -3.337605 -0.865251  7.872005    -0.000217    0.000430    0.000013  
     -1.756439  0.131940  9.791705    -0.000632    0.001894   -0.000130  
     -1.743834  1.344936  2.425766     0.000474   -0.000532    0.000379  
     -1.717384  1.122339  7.345692    -0.000544    0.000861    0.001046  
     -1.042630  1.896660  4.895063    -0.000569   -0.000304    0.000500  
     -0.787153  3.520998  6.967360     0.000850   -0.002866    0.000023  
     -0.739284 -1.338415  7.785064     0.001219   -0.000677    0.000493  
     -0.526567 -1.044511 11.900521     0.000057    0.000165   -0.000145  
     -4.466507  1.934636  9.652422     0.000135   -0.002842    0.000742  
      0.725398 -3.493559  7.691168    -0.000740   -0.000175    0.000282  
      0.845778  5.570662  6.658857     0.000982    0.000600   -0.000132  
      0.773244  1.101422  3.074898    -0.001079    0.000384   -0.000685  
      0.880396 -1.867291  9.832408    -0.000085   -0.000315   -0.001929  
      0.879557  1.426713  6.692550    -0.000957    0.000079    0.000477  
      1.478051 -4.920191  9.804119     0.000199    0.000317   -0.001248  
      1.927717 -1.148177  7.532018    -0.000643    0.000814   -0.001546  
      1.949155 -0.513824  4.851019    -0.006164   -0.010561   -0.000768  
     -2.090220  1.056704 12.225170    -0.000537    0.001042   -0.000361  
     -5.853069 -1.328206  7.240335     0.000211    0.000182    0.000059  
     -1.750047  5.954885  7.168937     0.000362    0.001729    0.002384  
      3.384974  1.201572  3.381402     0.001122    0.001149   -0.001822  
      3.695540  0.896815  6.612118     0.000610    0.000529    0.000803  
      4.542883  3.391313  6.990624    -0.000118   -0.000236   -0.000019  
     -4.603408 -1.840046  8.148086    -0.000539   -0.000412   -0.000100  
     -1.872678 -0.249737  8.201292     0.000413   -0.001108   -0.000649  
     -1.867605 -0.305489 11.362756     0.000366   -0.001237    0.000247  
     -0.663743  5.030978  6.385622    -0.003861   -0.000920    0.002572  
     -0.606524  1.961685  6.472553     0.000456    0.001808   -0.000280  
     -0.567268  1.968216  3.341940     0.000251   -0.000143   -0.000106  
      0.730847 -1.935740  8.223856    -0.000142    0.000924    0.002080  
      0.756338 -1.942338 11.438888    -0.000047    0.000117    0.000559  
      0.882123 -4.997057  8.303684    -0.000214   -0.001069    0.002131  
      2.090809  0.234289  3.396049     0.002025   -0.001188    0.000737  
      4.928360  1.878161  6.465079    -0.000366   -0.000062    0.000092  
 
   5 f  =   36.041382 THz   226.454682 2PiTHz 1202.211099 cm-1   149.055112 meV
             X         Y         Z           dx          dy          dz
      2.124835  0.228444  6.506617     0.079359    0.052235    0.018372  
      0.324923 -4.154552  4.773083    -0.000259   -0.001383   -0.000507  
      1.216448 -2.361878  4.804560    -0.013075   -0.028243    0.001313  
      0.258634 -1.981773  5.163292     0.003570    0.012312   -0.000825  
      1.429444 -2.439315  3.740089     0.005243    0.006420   -0.000561  
      1.955797 -2.677575  5.536787     0.006445    0.011468   -0.000287  
     -5.025865 -1.764611  9.717240     0.000463    0.006447    0.155891  
     -4.204110 -3.378587  7.788823    -0.000363    0.074472    0.004174  
     -3.337605 -0.865251  7.872005     0.143787    0.085306    0.001537  
     -1.756439  0.131940  9.791705    -0.001019    0.002305   -0.036879  
     -1.743834  1.344936  2.425766    -0.052770    0.006157   -0.032038  
     -1.717384  1.122339  7.345692    -0.012886   -0.030249    0.023317  
     -1.042630  1.896660  4.895063     0.003914   -0.000220    0.142790  
     -0.787153  3.520998  6.967360     0.000158    0.034302    0.000253  
     -0.739284 -1.338415  7.785064     0.015807   -0.005861   -0.001010  
     -0.526567 -1.044511 11.900521    -0.095268    0.059309   -0.000524  
     -4.466507  1.934636  9.652422    -0.001614   -0.001470    0.000375  
      0.725398 -3.493559  7.691168    -0.002379    0.071321   -0.003573  
      0.845778  5.570662  6.658857    -0.042574   -0.018770    0.001430  
      0.773244  1.101422  3.074898     0.424993   -0.274886    0.013265  
      0.880396 -1.867291  9.832408    -0.003089    0.008659   -0.286603  
      0.879557  1.426713  6.692550     0.109066   -0.059184    0.010234  
      1.478051 -4.920191  9.804119    -0.015066   -0.001014   -0.078839  
      1.927717 -1.148177  7.532018     0.057058    0.060701   -0.045975  
      1.949155 -0.513824  4.851019     0.006509    0.011354    0.008641  
     -2.090220  1.056704 12.225170     0.013241   -0.026635   -0.024911  
     -5.853069 -1.328206  7.240335     0.012826    0.003650    0.008845  
     -1.750047  5.954885  7.168937    -0.042273    0.065869    0.052953  
      3.384974  1.201572  3.381402    -0.214796   -0.124762   -0.003995  
      3.695540  0.896815  6.612118    -0.398508   -0.260574    0.017769  
      4.542883  3.391313  6.990624    -0.006550    0.003258   -0.001862  
     -4.603408 -1.840046  8.148086    -0.045543   -0.080944   -0.056977  
     -1.872678 -0.249737  8.201292    -0.059275   -0.001421   -0.006190  
     -1.867605 -0.305489 11.362756     0.051402   -0.000954    0.037246  
     -0.663743  5.030978  6.385622     0.030774   -0.042302   -0.081044  
     -0.606524  1.961685  6.472553    -0.065768    0.024041   -0.080503  
     -0.567268  1.968216  3.341940    -0.141858    0.087739   -0.017987  
      0.730847 -1.935740  8.223856    -0.033362   -0.059313    0.122779  
      0.756338 -1.942338 11.438888     0.029169   -0.046775    0.091426  
      0.882123 -4.997057  8.303684     0.095664    0.027454    0.063895  
      2.090809  0.234289  3.396049    -0.081011    0.137259   -0.054916  
      4.928360  1.878161  6.465079     0.222247    0.147902    0.020697  
 
   6 f  =   35.606423 THz   223.721754 2PiTHz 1187.702430 cm-1   147.256267 meV
             X         Y         Z           dx          dy          dz
      2.124835  0.228444  6.506617    -0.026031   -0.030482    0.038057  
      0.324923 -4.154552  4.773083    -0.000456   -0.000405    0.002805  
      1.216448 -2.361878  4.804560    -0.008166   -0.016355    0.006502  
      0.258634 -1.981773  5.163292    -0.001539    0.005375    0.003063  
      1.429444 -2.439315  3.740089     0.002335    0.000240    0.001964  
      1.955797 -2.677575  5.536787     0.005610    0.004711    0.002197  
     -5.025865 -1.764611  9.717240    -0.002970    0.005860   -0.057460  
     -4.204110 -3.378587  7.788823    -0.016003    0.132464   -0.001300  
     -3.337605 -0.865251  7.872005    -0.155734   -0.083992   -0.003905  
     -1.756439  0.131940  9.791705     0.002128   -0.003209    0.092191  
     -1.743834  1.344936  2.425766    -0.097747    0.004211   -0.066660  
     -1.717384  1.122339  7.345692     0.009261    0.023435   -0.014888  
     -1.042630  1.896660  4.895063     0.001432    0.003364    0.022978  
     -0.787153  3.520998  6.967360    -0.000578    0.055208   -0.001090  
     -0.739284 -1.338415  7.785064    -0.053080    0.040462   -0.001439  
     -0.526567 -1.044511 11.900521     0.158390   -0.093885    0.004844  
     -4.466507  1.934636  9.652422     0.001390    0.001755    0.000776  
      0.725398 -3.493559  7.691168     0.003510   -0.043590    0.001543  
      0.845778  5.570662  6.658857     0.006520    0.004360    0.001296  
      0.773244  1.101422  3.074898     0.295577   -0.190739    0.007392  
      0.880396 -1.867291  9.832408     0.003094   -0.001821    0.648797  
      0.879557  1.426713  6.692550     0.042140   -0.016135    0.000877  
      1.478051 -4.920191  9.804119     0.002480    0.001087    0.087208  
      1.927717 -1.148177  7.532018     0.049235    0.067237   -0.062994  
      1.949155 -0.513824  4.851019     0.003003    0.010996   -0.034029  
     -2.090220  1.056704 12.225170     0.044119   -0.082865   -0.063178  
     -5.853069 -1.328206  7.240335    -0.108744    0.011711   -0.073454  
     -1.750047  5.954885  7.168937    -0.042032    0.065050    0.054102  
      3.384974  1.201572  3.381402    -0.239755   -0.143199   -0.001342  
      3.695540  0.896815  6.612118     0.035872    0.027403   -0.003306  
      4.542883  3.391313  6.990624    -0.011522    0.134794   -0.002893  
     -4.603408 -1.840046  8.148086     0.121123   -0.040394    0.043502  
     -1.872678 -0.249737  8.201292     0.084919   -0.019153   -0.023428  
     -1.867605 -0.305489 11.362756    -0.085304    0.086623   -0.035810  
     -0.663743  5.030978  6.385622     0.035414   -0.053867   -0.000756  
     -0.606524  1.961685  6.472553    -0.033270   -0.014349   -0.017571  
     -0.567268  1.968216  3.341940    -0.076072    0.038980    0.047769  
      0.730847 -1.935740  8.223856    -0.038143   -0.030878   -0.202145  
      0.756338 -1.942338 11.438888    -0.007106    0.006430   -0.189820  
      0.882123 -4.997057  8.303684     0.056395    0.096205   -0.024020  
      2.090809  0.234289  3.396049    -0.026357    0.104876   -0.028141  
      4.928360  1.878161  6.465079     0.050312   -0.084148   -0.018477  
 
   7 f  =   35.275511 THz   221.642574 2PiTHz 1176.664401 cm-1   145.887727 meV
             X         Y         Z           dx          dy          dz
      2.124835  0.228444  6.506617    -0.086730   -0.037535   -0.011605  
      0.324923 -4.154552  4.773083     0.000339   -0.000717   -0.001928  
      1.216448 -2.361878  4.804560     0.005277    0.012255    0.004554  
      0.258634 -1.981773  5.163292    -0.002567   -0.002089   -0.001378  
      1.429444 -2.439315  3.740089    -0.005367   -0.005036   -0.000899  
      1.955797 -2.677575  5.536787    -0.002515   -0.002802    0.002397  
     -5.025865 -1.764611  9.717240    -0.005910    0.002682    0.297197  
     -4.204110 -3.378587  7.788823    -0.015664    0.053052    0.002398  
     -3.337605 -0.865251  7.872005     0.193107    0.114465    0.001690  
     -1.756439  0.131940  9.791705    -0.002963    0.000815   -0.069932  
     -1.743834  1.344936  2.425766    -0.265897   -0.019141   -0.192730  
     -1.717384  1.122339  7.345692    -0.023624   -0.020193    0.021139  
     -1.042630  1.896660  4.895063    -0.009283    0.005692    0.148033  
     -0.787153  3.520998  6.967360    -0.007713    0.090272    0.006994  
     -0.739284 -1.338415  7.785064    -0.028195    0.011189    0.000295  
     -0.526567 -1.044511 11.900521     0.015002   -0.015462   -0.006892  
     -4.466507  1.934636  9.652422    -0.001212   -0.001918    0.000756  
      0.725398 -3.493559  7.691168     0.000628   -0.095099    0.012243  
      0.845778  5.570662  6.658857    -0.149358   -0.080107   -0.001659  
      0.773244  1.101422  3.074898     0.295312   -0.198675    0.010790  
      0.880396 -1.867291  9.832408    -0.001004   -0.008584   -0.058960  
      0.879557  1.426713  6.692550    -0.108879    0.055972   -0.003940  
      1.478051 -4.920191  9.804119     0.007322   -0.003269    0.025613  
      1.927717 -1.148177  7.532018    -0.088727   -0.091329    0.074589  
      1.949155 -0.513824  4.851019    -0.002105   -0.000528   -0.049903  
     -2.090220  1.056704 12.225170    -0.072954    0.114160    0.100067  
     -5.853069 -1.328206  7.240335    -0.082532   -0.010901   -0.053261  
     -1.750047  5.954885  7.168937     0.038775   -0.085981   -0.084696  
      3.384974  1.201572  3.381402     0.165191    0.101640   -0.001904  
      3.695540  0.896815  6.612118     0.384107    0.247551   -0.021729  
      4.542883  3.391313  6.990624    -0.002462   -0.116755    0.000974  
     -4.603408 -1.840046  8.148086    -0.008538   -0.099138   -0.080173  
     -1.872678 -0.249737  8.201292    -0.066280   -0.027747    0.008586  
     -1.867605 -0.305489 11.362756     0.063078   -0.015500   -0.014054  
     -0.663743  5.030978  6.385622     0.012529    0.021423   -0.079990  
     -0.606524  1.961685  6.472553     0.071577   -0.061321   -0.082558  
     -0.567268  1.968216  3.341940     0.034165    0.106304    0.051402  
      0.730847 -1.935740  8.223856     0.080836    0.080298   -0.014455  
      0.756338 -1.942338 11.438888     0.029936    0.091418    0.040660  
      0.882123 -4.997057  8.303684    -0.024679   -0.033033   -0.085999  
      2.090809  0.234289  3.396049    -0.192024    0.072475    0.044051  
      4.928360  1.878161  6.465079    -0.090193   -0.140092    0.103501  
 
   8 f  =   35.026988 THz   220.081055 2PiTHz 1168.374551 cm-1   144.859917 meV
             X         Y         Z           dx          dy          dz
      2.124835  0.228444  6.506617    -0.015528    0.023442   -0.000103  
      0.324923 -4.154552  4.773083     0.001147   -0.002411   -0.002863  
      1.216448 -2.361878  4.804560    -0.000339   -0.001095   -0.005417  
      0.258634 -1.981773  5.163292     0.003977    0.003299    0.002129  
      1.429444 -2.439315  3.740089     0.002066    0.005577   -0.002075  
      1.955797 -2.677575  5.536787    -0.002619    0.002478    0.000316  
     -5.025865 -1.764611  9.717240     0.000250    0.008056   -0.369126  
     -4.204110 -3.378587  7.788823    -0.006563    0.278532   -0.007376  
     -3.337605 -0.865251  7.872005    -0.357883   -0.203131   -0.011508  
     -1.756439  0.131940  9.791705    -0.004306   -0.001684   -0.056965  
     -1.743834  1.344936  2.425766    -0.114366    0.007395   -0.082212  
     -1.717384  1.122339  7.345692    -0.004805   -0.020739    0.015215  
     -1.042630  1.896660  4.895063     0.003513    0.008484   -0.010971  
     -0.787153  3.520998  6.967360     0.004547    0.047025   -0.005596  
     -0.739284 -1.338415  7.785064     0.062104   -0.042960    0.001560  
     -0.526567 -1.044511 11.900521     0.089210   -0.052047    0.000115  
     -4.466507  1.934636  9.652422    -0.000339    0.000674    0.000200  
      0.725398 -3.493559  7.691168     0.003696   -0.119772    0.004973  
      0.845778  5.570662  6.658857    -0.084157   -0.039196   -0.004559  
      0.773244  1.101422  3.074898     0.163122   -0.106747    0.010139  
      0.880396 -1.867291  9.832408     0.007262   -0.006836   -0.107048  
      0.879557  1.426713  6.692550     0.135882   -0.068958    0.010063  
      1.478051 -4.920191  9.804119    -0.004628   -0.002501   -0.100669  
      1.927717 -1.148177  7.532018     0.015161    0.009711   -0.007876  
      1.949155 -0.513824  4.851019     0.000602   -0.002917    0.020715  
     -2.090220  1.056704 12.225170    -0.126499    0.223592    0.184819  
     -5.853069 -1.328206  7.240335     0.203130    0.019646    0.126231  
     -1.750047  5.954885  7.168937    -0.025945    0.046889    0.046525  
      3.384974  1.201572  3.381402     0.286859    0.180174    0.001727  
      3.695540  0.896815  6.612118    -0.060905   -0.039693   -0.000759  
      4.542883  3.391313  6.990624     0.009829   -0.038137   -0.002985  
     -4.603408 -1.840046  8.148086     0.041886    0.009454    0.031971  
     -1.872678 -0.249737  8.201292     0.139238    0.102165    0.056483  
     -1.867605 -0.305489 11.362756     0.023101   -0.083308   -0.066873  
     -0.663743  5.030978  6.385622     0.079569   -0.031351    0.154553  
     -0.606524  1.961685  6.472553    -0.075253    0.020191   -0.016278  
     -0.567268  1.968216  3.341940    -0.034514   -0.069947    0.072119  
      0.730847 -1.935740  8.223856    -0.039755    0.065306    0.057619  
      0.756338 -1.942338 11.438888    -0.141777    0.004122   -0.010186  
      0.882123 -4.997057  8.303684    -0.015864   -0.069026   -0.054461  
      2.090809  0.234289  3.396049    -0.173995   -0.056164   -0.045657  
      4.928360  1.878161  6.465079     0.063915    0.020105    0.086814  
 
   9 f  =   34.951668 THz   219.607808 2PiTHz 1165.862159 cm-1   144.548420 meV
             X         Y         Z           dx          dy          dz
      2.124835  0.228444  6.506617    -0.007316    0.005020    0.002088  
      0.324923 -4.154552  4.773083    -0.001933    0.001795   -0.001950  
      1.216448 -2.361878  4.804560     0.001791    0.001128   -0.010431  
      0.258634 -1.981773  5.163292     0.004973    0.003085    0.003661  
      1.429444 -2.439315  3.740089     0.006465    0.009625   -0.000595  
      1.955797 -2.677575  5.536787    -0.003852    0.005646   -0.000027  
     -5.025865 -1.764611  9.717240     0.008828   -0.002514   -0.212183  
     -4.204110 -3.378587  7.788823    -0.002347    0.002834   -0.001517  
     -3.337605 -0.865251  7.872005     0.276882    0.164439    0.000815  
     -1.756439  0.131940  9.791705    -0.000674    0.002471    0.051737  
     -1.743834  1.344936  2.425766    -0.071072   -0.003673   -0.052226  
     -1.717384  1.122339  7.345692    -0.065407   -0.113662    0.084218  
     -1.042630  1.896660  4.895063     0.000152   -0.008416    0.036636  
     -0.787153  3.520998  6.967360     0.002352   -0.184286    0.005024  
     -0.739284 -1.338415  7.785064    -0.101690    0.065436    0.002457  
     -0.526567 -1.044511 11.900521    -0.128428    0.079428   -0.000317  
     -4.466507  1.934636  9.652422    -0.000671   -0.002288    0.000586  
      0.725398 -3.493559  7.691168     0.002555   -0.123867    0.009195  
      0.845778  5.570662  6.658857     0.472381    0.265150    0.012997  
      0.773244  1.101422  3.074898     0.079220   -0.055267    0.002556  
      0.880396 -1.867291  9.832408    -0.005153    0.001905    0.110785  
      0.879557  1.426713  6.692550     0.071737   -0.040109    0.008601  
      1.478051 -4.920191  9.804119    -0.012096   -0.006689   -0.108125  
      1.927717 -1.148177  7.532018    -0.021910   -0.012543    0.011967  
      1.949155 -0.513824  4.851019    -0.004237   -0.002591    0.012194  
     -2.090220  1.056704 12.225170     0.024755   -0.045638   -0.034199  
     -5.853069 -1.328206  7.240335    -0.110205   -0.001979   -0.068072  
     -1.750047  5.954885  7.168937    -0.103838    0.178004    0.169275  
      3.384974  1.201572  3.381402     0.276120    0.169829    0.000986  
      3.695540  0.896815  6.612118    -0.009917   -0.005039   -0.002737  
      4.542883  3.391313  6.990624    -0.005345    0.045693   -0.008508  
     -4.603408 -1.840046  8.148086    -0.079978   -0.090122    0.136172  
     -1.872678 -0.249737  8.201292    -0.060551   -0.034908   -0.088684  
     -1.867605 -0.305489 11.362756    -0.121809   -0.132411    0.029610  
     -0.663743  5.030978  6.385622    -0.108994   -0.066618   -0.028693  
     -0.606524  1.961685  6.472553    -0.017210    0.136285   -0.037695  
     -0.567268  1.968216  3.341940    -0.003810    0.036232    0.013734  
      0.730847 -1.935740  8.223856     0.054142    0.032243   -0.026498  
      0.756338 -1.942338 11.438888     0.099323   -0.046365   -0.025374  
      0.882123 -4.997057  8.303684    -0.099745    0.029674    0.046145  
      2.090809  0.234289  3.396049    -0.115492   -0.137705   -0.094106  
      4.928360  1.878161  6.465079     0.027143   -0.015869    0.056186  
 
  10 f  =   34.810042 THz   218.717943 2PiTHz 1161.138010 cm-1   143.962700 meV
             X         Y         Z           dx          dy          dz
      2.124835  0.228444  6.506617     0.068502   -0.019588   -0.004007  
      0.324923 -4.154552  4.773083    -0.001173    0.002313    0.000141  
      1.216448 -2.361878  4.804560     0.005064    0.012917   -0.001086  
      0.258634 -1.981773  5.163292    -0.000647   -0.003364    0.000739  
      1.429444 -2.439315  3.740089    -0.005449   -0.000276   -0.003980  
      1.955797 -2.677575  5.536787    -0.005008   -0.004824    0.000429  
     -5.025865 -1.764611  9.717240    -0.007063   -0.000532    0.274226  
     -4.204110 -3.378587  7.788823    -0.002013    0.057856    0.000144  
     -3.337605 -0.865251  7.872005    -0.096968   -0.057694    0.004157  
     -1.756439  0.131940  9.791705    -0.001222   -0.003820    0.231512  
     -1.743834  1.344936  2.425766    -0.077227    0.004238   -0.057373  
     -1.717384  1.122339  7.345692     0.093014    0.179296   -0.133990  
     -1.042630  1.896660  4.895063    -0.010037    0.006922    0.250278  
     -0.787153  3.520998  6.967360    -0.003422   -0.013989    0.002834  
     -0.739284 -1.338415  7.785064     0.033664   -0.009510    0.002106  
     -0.526567 -1.044511 11.900521    -0.096260    0.062789    0.001705  
     -4.466507  1.934636  9.652422     0.000368    0.000111    0.000287  
      0.725398 -3.493559  7.691168     0.004883   -0.107023    0.001338  
      0.845778  5.570662  6.658857     0.008551   -0.001042    0.004165  
      0.773244  1.101422  3.074898    -0.100266    0.063183    0.013643  
      0.880396 -1.867291  9.832408     0.001145   -0.001358    0.198308  
      0.879557  1.426713  6.692550    -0.028664    0.028833    0.003274  
      1.478051 -4.920191  9.804119    -0.008612   -0.003836   -0.070795  
      1.927717 -1.148177  7.532018     0.084350    0.088757   -0.073480  
      1.949155 -0.513824  4.851019     0.001852   -0.015032    0.079794  
     -2.090220  1.056704 12.225170     0.037534   -0.064165   -0.053276  
     -5.853069 -1.328206  7.240335    -0.057592    0.002510   -0.039918  
     -1.750047  5.954885  7.168937     0.150022   -0.255120   -0.229656  
      3.384974  1.201572  3.381402     0.352661    0.202669    0.004566  
      3.695540  0.896815  6.612118    -0.262308   -0.171824    0.015428  
      4.542883  3.391313  6.990624    -0.003923    0.049787   -0.007079  
     -4.603408 -1.840046  8.148086     0.094862   -0.007066   -0.098132  
     -1.872678 -0.249737  8.201292     0.011637   -0.091049   -0.023370  
     -1.867605 -0.305489 11.362756     0.037351    0.025641   -0.072974  
     -0.663743  5.030978  6.385622    -0.124922    0.109267   -0.027690  
     -0.606524  1.961685  6.472553    -0.062082   -0.073717   -0.034639  
     -0.567268  1.968216  3.341940     0.093435   -0.040170   -0.094134  
      0.730847 -1.935740  8.223856    -0.088969    0.007641   -0.023970  
      0.756338 -1.942338 11.438888     0.066425   -0.045413   -0.070163  
      0.882123 -4.997057  8.303684    -0.146525    0.011325    0.042858  
      2.090809  0.234289  3.396049    -0.116546    0.012124    0.056481  
      4.928360  1.878161  6.465079     0.159876    0.071714    0.032493  
 
  11 f  =   34.418300 THz   216.256559 2PiTHz 1148.070919 cm-1   142.342588 meV
             X         Y         Z           dx          dy          dz
      2.124835  0.228444  6.506617    -0.086378    0.013790    0.010183  
      0.324923 -4.154552  4.773083    -0.001630    0.001279   -0.003614  
      1.216448 -2.361878  4.804560    -0.000374    0.002875    0.003859  
      0.258634 -1.981773  5.163292    -0.002216   -0.000509    0.000203  
      1.429444 -2.439315  3.740089    -0.001986   -0.005889    0.001501  
      1.955797 -2.677575  5.536787     0.000013   -0.003499   -0.000166  
     -5.025865 -1.764611  9.717240    -0.001213    0.011216    0.101457  
     -4.204110 -3.378587  7.788823     0.003778    0.041236   -0.004624  
     -3.337605 -0.865251  7.872005    -0.172993   -0.104010    0.002271  
     -1.756439  0.131940  9.791705    -0.006596   -0.003915    0.294507  
     -1.743834  1.344936  2.425766    -0.007163   -0.012506   -0.000945  
     -1.717384  1.122339  7.345692    -0.061142   -0.150251    0.109818  
     -1.042630  1.896660  4.895063     0.011636    0.004347   -0.291672  
     -0.787153  3.520998  6.967360     0.001866    0.382403   -0.027369  
     -0.739284 -1.338415  7.785064     0.010971   -0.011600    0.005398  
     -0.526567 -1.044511 11.900521    -0.325917    0.197782   -0.007163  
     -4.466507  1.934636  9.652422     0.002442    0.000638    0.001023  
      0.725398 -3.493559  7.691168     0.005474   -0.061624    0.004893  
      0.845778  5.570662  6.658857     0.157279    0.087737    0.009334  
      0.773244  1.101422  3.074898     0.074998   -0.049692   -0.003247  
      0.880396 -1.867291  9.832408    -0.004651   -0.000807   -0.104612  
      0.879557  1.426713  6.692550     0.149620   -0.082211    0.005476  
      1.478051 -4.920191  9.804119    -0.003568   -0.009094   -0.020696  
      1.927717 -1.148177  7.532018     0.029449    0.022612   -0.020057  
      1.949155 -0.513824  4.851019     0.000740    0.001150   -0.024810  
     -2.090220  1.056704 12.225170     0.110431   -0.193074   -0.160970  
     -5.853069 -1.328206  7.240335     0.135378   -0.003377    0.084955  
     -1.750047  5.954885  7.168937     0.046132   -0.081968   -0.085211  
      3.384974  1.201572  3.381402    -0.027201   -0.022143   -0.005293  
      3.695540  0.896815  6.612118     0.165108    0.100481   -0.005449  
      4.542883  3.391313  6.990624     0.005818   -0.082948    0.000682  
     -4.603408 -1.840046  8.148086     0.003822    0.050068   -0.101331  
     -1.872678 -0.249737  8.201292     0.078937    0.097233   -0.159812  
     -1.867605 -0.305489 11.362756     0.085732    0.004941   -0.000957  
     -0.663743  5.030978  6.385622    -0.122714   -0.176523    0.035896  
     -0.606524  1.961685  6.472553    -0.014813   -0.059224    0.025160  
     -0.567268  1.968216  3.341940    -0.047630   -0.004968    0.139026  
      0.730847 -1.935740  8.223856    -0.026034    0.007248    0.060426  
      0.756338 -1.942338 11.438888     0.076126   -0.069126   -0.039730  
      0.882123 -4.997057  8.303684    -0.062083    0.098809    0.074495  
      2.090809  0.234289  3.396049    -0.022046    0.063271    0.050879  
      4.928360  1.878161  6.465079    -0.088912   -0.009923    0.012718  
 
  12 f  =   34.191012 THz   214.828467 2PiTHz 1140.489414 cm-1   141.402602 meV
             X         Y         Z           dx          dy          dz
      2.124835  0.228444  6.506617     0.067847    0.043199   -0.018741  
      0.324923 -4.154552  4.773083     0.000768   -0.000727   -0.006366  
      1.216448 -2.361878  4.804560     0.002829    0.007145    0.005777  
      0.258634 -1.981773  5.163292    -0.003388   -0.001658   -0.004986  
      1.429444 -2.439315  3.740089    -0.004030   -0.001726    0.003911  
      1.955797 -2.677575  5.536787     0.000917   -0.003604    0.001504  
     -5.025865 -1.764611  9.717240     0.000069   -0.004555    0.106287  
     -4.204110 -3.378587  7.788823     0.003545   -0.045498   -0.000106  
     -3.337605 -0.865251  7.872005    -0.128345   -0.080187    0.001075  
     -1.756439  0.131940  9.791705     0.004265   -0.007327    0.164351  
     -1.743834  1.344936  2.425766     0.332304    0.025473    0.253237  
     -1.717384  1.122339  7.345692     0.058795    0.104709   -0.080640  
     -1.042630  1.896660  4.895063    -0.007490   -0.000047   -0.028216  
     -0.787153  3.520998  6.967360    -0.002563   -0.002576    0.001726  
     -0.739284 -1.338415  7.785064     0.127627   -0.090486    0.000295  
     -0.526567 -1.044511 11.900521     0.008520   -0.001228    0.005196  
     -4.466507  1.934636  9.652422    -0.001751   -0.001100    0.001335  
      0.725398 -3.493559  7.691168     0.001418   -0.045405   -0.001530  
      0.845778  5.570662  6.658857     0.027763    0.019249    0.003408  
      0.773244  1.101422  3.074898     0.175689   -0.116782   -0.002832  
      0.880396 -1.867291  9.832408     0.004093    0.001503   -0.029764  
      0.879557  1.426713  6.692550    -0.188439    0.101255   -0.017835  
      1.478051 -4.920191  9.804119    -0.033718    0.007430   -0.413700  
      1.927717 -1.148177  7.532018    -0.184630   -0.208984    0.167832  
      1.949155 -0.513824  4.851019    -0.005351    0.016034   -0.109697  
     -2.090220  1.056704 12.225170    -0.028257    0.065230    0.050395  
     -5.853069 -1.328206  7.240335    -0.082732    0.000591   -0.054903  
     -1.750047  5.954885  7.168937    -0.046033    0.072606    0.059743  
      3.384974  1.201572  3.381402     0.038457    0.033154   -0.012540  
      3.695540  0.896815  6.612118     0.014245    0.019966   -0.016838  
      4.542883  3.391313  6.990624    -0.014006    0.280604   -0.001791  
     -4.603408 -1.840046  8.148086     0.089396    0.050319   -0.012387  
     -1.872678 -0.249737  8.201292    -0.020963    0.001855    0.001705  
     -1.867605 -0.305489 11.362756    -0.011834   -0.026616   -0.096362  
     -0.663743  5.030978  6.385622     0.012490   -0.016699   -0.070136  
     -0.606524  1.961685  6.472553     0.069730   -0.074136    0.066466  
     -0.567268  1.968216  3.341940    -0.199401   -0.006542   -0.099029  
      0.730847 -1.935740  8.223856     0.079091    0.146340   -0.088570  
      0.756338 -1.942338 11.438888     0.018107   -0.112697    0.070565  
      0.882123 -4.997057  8.303684     0.066684   -0.008529    0.162724  
      2.090809  0.234289  3.396049    -0.074842   -0.030610    0.021274  
      4.928360  1.878161  6.465079    -0.150648   -0.075358    0.028787  
 
  13 f  =   33.988176 THz   213.554010 2PiTHz 1133.723528 cm-1   140.563739 meV
             X         Y         Z           dx          dy          dz
      2.124835  0.228444  6.506617    -0.069334    0.011671    0.004506  
      0.324923 -4.154552  4.773083     0.002852   -0.000831   -0.002838  
      1.216448 -2.361878  4.804560    -0.007126   -0.015029   -0.006077  
      0.258634 -1.981773  5.163292     0.003070    0.002712    0.000598  
      1.429444 -2.439315  3.740089     0.003080    0.000248   -0.002310  
      1.955797 -2.677575  5.536787    -0.000875    0.003028   -0.001014  
     -5.025865 -1.764611  9.717240    -0.000395   -0.005000    0.141349  
     -4.204110 -3.378587  7.788823     0.005069   -0.244679   -0.002195  
     -3.337605 -0.865251  7.872005    -0.141136   -0.088106    0.006514  
     -1.756439  0.131940  9.791705     0.006674   -0.009226    0.252651  
     -1.743834  1.344936  2.425766    -0.135371   -0.010313   -0.102170  
     -1.717384  1.122339  7.345692     0.113289    0.192443   -0.145003  
     -1.042630  1.896660  4.895063     0.004576   -0.002040   -0.089531  
     -0.787153  3.520998  6.967360     0.001136   -0.112159    0.004197  
     -0.739284 -1.338415  7.785064     0.306709   -0.195317    0.000818  
     -0.526567 -1.044511 11.900521     0.122855   -0.077015    0.013724  
     -4.466507  1.934636  9.652422    -0.000639    0.002031    0.000959  
      0.725398 -3.493559  7.691168    -0.002433    0.058915    0.004322  
      0.845778  5.570662  6.658857     0.117599    0.064339    0.006911  
      0.773244  1.101422  3.074898     0.016618   -0.009642   -0.003068  
      0.880396 -1.867291  9.832408     0.002788    0.001224   -0.183012  
      0.879557  1.426713  6.692550     0.248178   -0.126846    0.018130  
      1.478051 -4.920191  9.804119     0.009271   -0.001466    0.127658  
      1.927717 -1.148177  7.532018     0.063654    0.069469   -0.051173  
      1.949155 -0.513824  4.851019    -0.002019    0.003844    0.028418  
     -2.090220  1.056704 12.225170    -0.036617    0.060224    0.051537  
     -5.853069 -1.328206  7.240335    -0.242106   -0.006873   -0.149914  
     -1.750047  5.954885  7.168937    -0.094222    0.157257    0.142251  
      3.384974  1.201572  3.381402    -0.005202   -0.003114    0.002822  
      3.695540  0.896815  6.612118     0.092015    0.061323    0.000166  
      4.542883  3.391313  6.990624    -0.001090   -0.080713    0.003274  
     -4.603408 -1.840046  8.148086     0.144123    0.110990    0.032377  
     -1.872678 -0.249737  8.201292    -0.092044    0.008799    0.006185  
     -1.867605 -0.305489 11.362756    -0.081802    0.003098   -0.132210  
     -0.663743  5.030978  6.385622    -0.000447   -0.024822   -0.126252  
     -0.606524  1.961685  6.472553    -0.207652    0.037707    0.078485  
     -0.567268  1.968216  3.341940     0.051912    0.116564    0.060600  
      0.730847 -1.935740  8.223856    -0.163847   -0.002914    0.047022  
      0.756338 -1.942338 11.438888     0.055616    0.096077    0.118211  
      0.882123 -4.997057  8.303684     0.001074   -0.043131   -0.071835  
      2.090809  0.234289  3.396049     0.016882   -0.053583   -0.073625  
      4.928360  1.878161  6.465079     0.006148   -0.024274    0.003230  
 
  14 f  =   33.773884 THz   212.207572 2PiTHz 1126.575506 cm-1   139.677498 meV
             X         Y         Z           dx          dy          dz
      2.124835  0.228444  6.506617    -0.015653   -0.114675    0.060530  
      0.324923 -4.154552  4.773083    -0.000995   -0.000973    0.001745  
      1.216448 -2.361878  4.804560    -0.004482   -0.010635    0.001781  
      0.258634 -1.981773  5.163292     0.002494    0.002383    0.006011  
      1.429444 -2.439315  3.740089     0.003734    0.004228    0.003234  
      1.955797 -2.677575  5.536787     0.000098    0.004023    0.001775  
     -5.025865 -1.764611  9.717240     0.005837   -0.003112    0.037502  
     -4.204110 -3.378587  7.788823     0.007545   -0.135792    0.002360  
     -3.337605 -0.865251  7.872005    -0.070776   -0.036745   -0.005293  
     -1.756439  0.131940  9.791705    -0.004192    0.006522    0.032767  
     -1.743834  1.344936  2.425766     0.086425    0.007710    0.067236  
     -1.717384  1.122339  7.345692     0.097163    0.207670   -0.153762  
     -1.042630  1.896660  4.895063    -0.007176   -0.002210    0.082085  
     -0.787153  3.520998  6.967360     0.000287   -0.235428    0.012386  
     -0.739284 -1.338415  7.785064    -0.174095    0.130952    0.003348  
     -0.526567 -1.044511 11.900521    -0.241289    0.148307   -0.007622  
     -4.466507  1.934636  9.652422    -0.002020   -0.000249    0.000916  
      0.725398 -3.493559  7.691168     0.023168   -0.320925    0.014403  
      0.845778  5.570662  6.658857    -0.012326   -0.003207    0.001354  
      0.773244  1.101422  3.074898     0.069831   -0.041626   -0.001092  
      0.880396 -1.867291  9.832408    -0.003019   -0.008820    0.033716  
      0.879557  1.426713  6.692550    -0.144712    0.079095   -0.011588  
      1.478051 -4.920191  9.804119     0.000456   -0.011229   -0.068001  
      1.927717 -1.148177  7.532018     0.194989    0.218862   -0.185124  
      1.949155 -0.513824  4.851019     0.003335    0.016250   -0.035386  
     -2.090220  1.056704 12.225170    -0.043732    0.103363    0.082949  
     -5.853069 -1.328206  7.240335     0.207515    0.007968    0.126258  
     -1.750047  5.954885  7.168937    -0.077788    0.150966    0.133367  
      3.384974  1.201572  3.381402    -0.104494   -0.060985   -0.005429  
      3.695540  0.896815  6.612118     0.123891    0.081006   -0.007987  
      4.542883  3.391313  6.990624     0.011565   -0.235255    0.005079  
     -4.603408 -1.840046  8.148086    -0.067111    0.091728   -0.056453  
     -1.872678 -0.249737  8.201292     0.092348   -0.167206    0.040066  
     -1.867605 -0.305489 11.362756     0.116388   -0.114425   -0.021176  
     -0.663743  5.030978  6.385622     0.055915    0.056913   -0.086056  
     -0.606524  1.961685  6.472553     0.009942   -0.003666    0.056215  
     -0.567268  1.968216  3.341940    -0.042063    0.049072   -0.071093  
      0.730847 -1.935740  8.223856    -0.083982   -0.009696    0.136875  
      0.756338 -1.942338 11.438888     0.012302    0.014200   -0.125271  
      0.882123 -4.997057  8.303684     0.059914    0.140970   -0.042265  
      2.090809  0.234289  3.396049     0.013031   -0.038489   -0.045718  
      4.928360  1.878161  6.465079    -0.109356    0.049510    0.033057  
 
  15 f  =   33.368018 THz   209.657443 2PiTHz 1113.037288 cm-1   137.998974 meV
             X         Y         Z           dx          dy          dz
      2.124835  0.228444  6.506617     0.008128    0.032544    0.029786  
      0.324923 -4.154552  4.773083     0.001836   -0.002919   -0.002621  
      1.216448 -2.361878  4.804560    -0.000346   -0.001876    0.002353  
      0.258634 -1.981773  5.163292    -0.001862   -0.001025    0.001619  
      1.429444 -2.439315  3.740089     0.000030   -0.001375    0.000909  
      1.955797 -2.677575  5.536787     0.000321   -0.003544    0.001812  
     -5.025865 -1.764611  9.717240    -0.001774   -0.000470    0.243907  
     -4.204110 -3.378587  7.788823     0.009422   -0.224889    0.001493  
     -3.337605 -0.865251  7.872005     0.181001    0.107142    0.000642  
     -1.756439  0.131940  9.791705    -0.003627    0.001318   -0.070184  
     -1.743834  1.344936  2.425766     0.113644    0.009015    0.083111  
     -1.717384  1.122339  7.345692    -0.079510   -0.154833    0.116677  
     -1.042630  1.896660  4.895063     0.014177   -0.003150   -0.360034  
     -0.787153  3.520998  6.967360     0.004563    0.257647   -0.015456  
     -0.739284 -1.338415  7.785064    -0.026850    0.009971   -0.009727  
     -0.526567 -1.044511 11.900521     0.053213   -0.032298   -0.012402  
     -4.466507  1.934636  9.652422    -0.000569    0.000558    0.000914  
      0.725398 -3.493559  7.691168     0.006777   -0.207791    0.002252  
      0.845778  5.570662  6.658857    -0.179162   -0.097041   -0.003909  
      0.773244  1.101422  3.074898    -0.081964    0.049560   -0.012385  
      0.880396 -1.867291  9.832408    -0.000097   -0.005368    0.290114  
      0.879557  1.426713  6.692550     0.159520   -0.083744    0.006209  
      1.478051 -4.920191  9.804119    -0.004476   -0.002507   -0.091413  
      1.927717 -1.148177  7.532018     0.043722    0.054872   -0.049466  
      1.949155 -0.513824  4.851019     0.007905    0.018279   -0.044741  
     -2.090220  1.056704 12.225170    -0.141078    0.247493    0.204355  
     -5.853069 -1.328206  7.240335    -0.069419   -0.005069   -0.051584  
     -1.750047  5.954885  7.168937    -0.044444    0.070554    0.060573  
      3.384974  1.201572  3.381402     0.138552    0.084112   -0.005565  
      3.695540  0.896815  6.612118    -0.208192   -0.132884    0.007305  
      4.542883  3.391313  6.990624     0.007887   -0.097405   -0.009088  
     -4.603408 -1.840046  8.148086    -0.037171    0.029909   -0.036489  
     -1.872678 -0.249737  8.201292    -0.046250    0.046452   -0.037884  
     -1.867605 -0.305489 11.362756     0.069528   -0.063624   -0.059344  
     -0.663743  5.030978  6.385622     0.067527   -0.109202   -0.066287  
     -0.606524  1.961685  6.472553     0.000128   -0.006984    0.050794  
     -0.567268  1.968216  3.341940    -0.047487    0.041831    0.084533  
      0.730847 -1.935740  8.223856    -0.019520    0.049674   -0.051404  
      0.756338 -1.942338 11.438888     0.015008    0.071228   -0.082633  
      0.882123 -4.997057  8.303684     0.042196   -0.007276   -0.069811  
      2.090809  0.234289  3.396049    -0.013348   -0.095979    0.018089  
      4.928360  1.878161  6.465079     0.037012    0.120510    0.007442  
 
  16 f  =   32.445079 THz   203.858441 2PiTHz 1082.251327 cm-1   134.182003 meV
             X         Y         Z           dx          dy          dz
      2.124835  0.228444  6.506617     0.082004    0.068360   -0.045207  
      0.324923 -4.154552  4.773083     0.000073    0.000011   -0.001730  
      1.216448 -2.361878  4.804560     0.002349    0.005785    0.004495  
      0.258634 -1.981773  5.163292    -0.003954   -0.003987   -0.000816  
      1.429444 -2.439315  3.740089    -0.001904   -0.003472    0.002640  
      1.955797 -2.677575  5.536787     0.001251   -0.001692    0.002465  
     -5.025865 -1.764611  9.717240     0.003082    0.000942    0.062522  
     -4.204110 -3.378587  7.788823     0.011555   -0.098516   -0.000029  
     -3.337605 -0.865251  7.872005    -0.189000   -0.111836   -0.003569  
     -1.756439  0.131940  9.791705     0.004303   -0.004344    0.025864  
     -1.743834  1.344936  2.425766    -0.253892   -0.006041   -0.194778  
     -1.717384  1.122339  7.345692     0.023225    0.033956   -0.021314  
     -1.042630  1.896660  4.895063     0.006454    0.003219   -0.052431  
     -0.787153  3.520998  6.967360    -0.001207   -0.051198    0.005019  
     -0.739284 -1.338415  7.785064    -0.012338    0.004159   -0.004332  
     -0.526567 -1.044511 11.900521    -0.159411    0.093505   -0.016749  
     -4.466507  1.934636  9.652422    -0.000612   -0.000388    0.000365  
      0.725398 -3.493559  7.691168     0.007474   -0.044231   -0.009852  
      0.845778  5.570662  6.658857     0.131931    0.069633    0.003253  
      0.773244  1.101422  3.074898    -0.040945    0.038896   -0.000721  
      0.880396 -1.867291  9.832408     0.007461   -0.000205    0.060279  
      0.879557  1.426713  6.692550    -0.194239    0.114933   -0.017520  
      1.478051 -4.920191  9.804119     0.024171    0.002769    0.180042  
      1.927717 -1.148177  7.532018    -0.295097   -0.322578    0.268580  
      1.949155 -0.513824  4.851019     0.013913    0.019196   -0.075130  
     -2.090220  1.056704 12.225170    -0.033390    0.060247    0.049245  
     -5.853069 -1.328206  7.240335     0.078085    0.003814    0.034465  
     -1.750047  5.954885  7.168937    -0.046443    0.082050    0.073243  
      3.384974  1.201572  3.381402    -0.124086   -0.076155   -0.004146  
      3.695540  0.896815  6.612118    -0.202477   -0.138551    0.009461  
      4.542883  3.391313  6.990624     0.021841   -0.218857   -0.012400  
     -4.603408 -1.840046  8.148086     0.026165    0.092610   -0.041848  
     -1.872678 -0.249737  8.201292     0.057745    0.016085    0.013783  
     -1.867605 -0.305489 11.362756     0.031889   -0.085339    0.001886  
     -0.663743  5.030978  6.385622    -0.023049   -0.018118   -0.062098  
     -0.606524  1.961685  6.472553     0.106827   -0.039720    0.044924  
     -0.567268  1.968216  3.341940     0.104916    0.064155    0.078249  
      0.730847 -1.935740  8.223856     0.221004    0.169301   -0.152689  
      0.756338 -1.942338 11.438888     0.033829    0.040051   -0.047908  
      0.882123 -4.997057  8.303684     0.034896    0.004414   -0.092088  
      2.090809  0.234289  3.396049     0.059025   -0.026217    0.006389  
      4.928360  1.878161  6.465079     0.186928    0.126798    0.021241  
 
  17 f  =   32.307286 THz   202.992665 2PiTHz 1077.655064 cm-1   133.612139 meV
             X         Y         Z           dx          dy          dz
      2.124835  0.228444  6.506617    -0.070500    0.059481   -0.009396  
      0.324923 -4.154552  4.773083    -0.000169   -0.000029   -0.002279  
      1.216448 -2.361878  4.804560    -0.000334   -0.000685   -0.001848  
      0.258634 -1.981773  5.163292    -0.000214   -0.003167    0.001082  
      1.429444 -2.439315  3.740089     0.000244   -0.004165   -0.000642  
      1.955797 -2.677575  5.536787    -0.000877    0.000865    0.000270  
     -5.025865 -1.764611  9.717240    -0.011603    0.007270    0.135520  
     -4.204110 -3.378587  7.788823     0.007145    0.112999   -0.012979  
     -3.337605 -0.865251  7.872005    -0.007154   -0.006442   -0.004551  
     -1.756439  0.131940  9.791705    -0.004038   -0.010206   -0.095433  
     -1.743834  1.344936  2.425766    -0.017553   -0.007469   -0.017441  
     -1.717384  1.122339  7.345692     0.001843   -0.001671   -0.004745  
     -1.042630  1.896660  4.895063     0.001909   -0.001763    0.233179  
     -0.787153  3.520998  6.967360    -0.013817   -0.019341   -0.014127  
     -0.739284 -1.338415  7.785064    -0.043168    0.027333   -0.000990  
     -0.526567 -1.044511 11.900521    -0.031923    0.004931   -0.007001  
     -4.466507  1.934636  9.652422     0.000128    0.000090    0.000082  
      0.725398 -3.493559  7.691168     0.021672   -0.084030    0.000723  
      0.845778  5.570662  6.658857     0.206634    0.118335    0.002944  
      0.773244  1.101422  3.074898    -0.154326    0.117608   -0.002145  
      0.880396 -1.867291  9.832408     0.002029   -0.002129    0.057312  
      0.879557  1.426713  6.692550     0.374102   -0.194876    0.025074  
      1.478051 -4.920191  9.804119    -0.006128    0.000775   -0.270225  
      1.927717 -1.148177  7.532018    -0.083385   -0.070085    0.062439  
      1.949155 -0.513824  4.851019     0.005588    0.012066    0.025933  
     -2.090220  1.056704 12.225170    -0.123024    0.240226    0.205376  
     -5.853069 -1.328206  7.240335     0.049413    0.001651    0.022262  
     -1.750047  5.954885  7.168937     0.094416   -0.147498   -0.146479  
      3.384974  1.201572  3.381402    -0.274648   -0.172640    0.000183  
      3.695540  0.896815  6.612118     0.076255    0.063878   -0.004406  
      4.542883  3.391313  6.990624    -0.006634    0.039115    0.001142  
     -4.603408 -1.840046  8.148086     0.002011   -0.043033   -0.062551  
     -1.872678 -0.249737  8.201292     0.021260    0.005531    0.027605  
     -1.867605 -0.305489 11.362756    -0.026904   -0.166549   -0.025512  
     -0.663743  5.030978  6.385622    -0.131109    0.009077   -0.012718  
     -0.606524  1.961685  6.472553    -0.236947    0.092968   -0.104845  
     -0.567268  1.968216  3.341940     0.065614   -0.066276   -0.066107  
      0.730847 -1.935740  8.223856     0.069577    0.062835   -0.036369  
      0.756338 -1.942338 11.438888    -0.014461   -0.024536   -0.023032  
      0.882123 -4.997057  8.303684     0.188993    0.014758    0.026637  
      2.090809  0.234289  3.396049     0.128409    0.089373    0.052670  
      4.928360  1.878161  6.465079    -0.044845   -0.051105    0.091238  
 
  18 f  =   32.127483 THz   201.862929 2PiTHz 1071.657479 cm-1   132.868534 meV
             X         Y         Z           dx          dy          dz
      2.124835  0.228444  6.506617     0.058468   -0.088391    0.026677  
      0.324923 -4.154552  4.773083    -0.000371    0.000471    0.001458  
      1.216448 -2.361878  4.804560     0.001280    0.000859   -0.002255  
      0.258634 -1.981773  5.163292     0.001975   -0.001034    0.002280  
      1.429444 -2.439315  3.740089    -0.000383   -0.000650   -0.000807  
      1.955797 -2.677575  5.536787    -0.001600   -0.000800   -0.000652  
     -5.025865 -1.764611  9.717240    -0.010079   -0.001854    0.079411  
     -4.204110 -3.378587  7.788823    -0.002028    0.051601    0.001975  
     -3.337605 -0.865251  7.872005    -0.082218   -0.045230   -0.005975  
     -1.756439  0.131940  9.791705    -0.006891   -0.004532   -0.044581  
     -1.743834  1.344936  2.425766    -0.072487   -0.004810   -0.049392  
     -1.717384  1.122339  7.345692    -0.056456   -0.099482    0.082770  
     -1.042630  1.896660  4.895063     0.003790   -0.000988   -0.155934  
     -0.787153  3.520998  6.967360    -0.012149    0.094650    0.003220  
     -0.739284 -1.338415  7.785064    -0.042092    0.039209    0.013628  
     -0.526567 -1.044511 11.900521     0.222007   -0.150289    0.021311  
     -4.466507  1.934636  9.652422     0.000465    0.000190    0.000321  
      0.725398 -3.493559  7.691168     0.015409   -0.145720    0.016269  
      0.845778  5.570662  6.658857     0.343272    0.194040    0.006249  
      0.773244  1.101422  3.074898    -0.003166    0.010215    0.008956  
      0.880396 -1.867291  9.832408    -0.003661    0.002768   -0.168332  
      0.879557  1.426713  6.692550    -0.359986    0.181993   -0.024842  
      1.478051 -4.920191  9.804119     0.013887   -0.000623   -0.012588  
      1.927717 -1.148177  7.532018     0.179168    0.175326   -0.143330  
      1.949155 -0.513824  4.851019     0.008371   -0.008655    0.021527  
     -2.090220  1.056704 12.225170    -0.099653    0.164666    0.139909  
     -5.853069 -1.328206  7.240335    -0.116334    0.003585   -0.066555  
     -1.750047  5.954885  7.168937     0.063279   -0.127927   -0.118395  
      3.384974  1.201572  3.381402    -0.112603   -0.067442   -0.001334  
      3.695540  0.896815  6.612118    -0.054722   -0.054731    0.003988  
      4.542883  3.391313  6.990624    -0.006194    0.109179    0.009646  
     -4.603408 -1.840046  8.148086     0.078717   -0.018546    0.004834  
     -1.872678 -0.249737  8.201292     0.064688    0.028603   -0.007996  
     -1.867605 -0.305489 11.362756    -0.183855   -0.104361   -0.051615  
     -0.663743  5.030978  6.385622    -0.161568   -0.032456   -0.009020  
     -0.606524  1.961685  6.472553     0.257803   -0.082115    0.042438  
     -0.567268  1.968216  3.341940     0.016202   -0.008297    0.069458  
      0.730847 -1.935740  8.223856    -0.105734   -0.039314    0.139193  
      0.756338 -1.942338 11.438888    -0.039646    0.018354    0.095063  
      0.882123 -4.997057  8.303684     0.079069    0.035157   -0.070226  
      2.090809  0.234289  3.396049     0.024825    0.075495    0.036402  
      4.928360  1.878161  6.465079     0.055828   -0.023818    0.013979  
 
  19 f  =   31.868241 THz   200.234065 2PiTHz 1063.010103 cm-1   131.796396 meV
             X         Y         Z           dx          dy          dz
      2.124835  0.228444  6.506617     0.011762   -0.008721    0.009271  
      0.324923 -4.154552  4.773083    -0.000132   -0.000206   -0.001838  
      1.216448 -2.361878  4.804560     0.000064    0.001000    0.001588  
      0.258634 -1.981773  5.163292    -0.001400   -0.002360    0.001799  
      1.429444 -2.439315  3.740089     0.000813    0.001320    0.001528  
      1.955797 -2.677575  5.536787    -0.000838   -0.000968    0.001115  
     -5.025865 -1.764611  9.717240     0.005905   -0.005052   -0.340381  
     -4.204110 -3.378587  7.788823    -0.000629   -0.025168    0.014168  
     -3.337605 -0.865251  7.872005     0.160341    0.090266    0.008527  
     -1.756439  0.131940  9.791705    -0.001863   -0.005963    0.389995  
     -1.743834  1.344936  2.425766    -0.195915   -0.015760   -0.149947  
     -1.717384  1.122339  7.345692     0.014937    0.032283   -0.048111  
     -1.042630  1.896660  4.895063     0.005462   -0.002836    0.139681  
     -0.787153  3.520998  6.967360     0.008887    0.249728   -0.007161  
     -0.739284 -1.338415  7.785064    -0.060889    0.039451    0.002156  
     -0.526567 -1.044511 11.900521     0.012251    0.008209    0.003939  
     -4.466507  1.934636  9.652422    -0.000596    0.000500    0.000618  
      0.725398 -3.493559  7.691168     0.024137   -0.258042    0.023649  
      0.845778  5.570662  6.658857    -0.222117   -0.125486    0.000226  
      0.773244  1.101422  3.074898    -0.157061    0.116047   -0.005447  
      0.880396 -1.867291  9.832408     0.004954    0.002989   -0.123469  
      0.879557  1.426713  6.692550    -0.063603    0.030966   -0.010447  
      1.478051 -4.920191  9.804119    -0.005876   -0.000738   -0.200827  
      1.927717 -1.148177  7.532018    -0.002412   -0.003420    0.012970  
      1.949155 -0.513824  4.851019     0.013870    0.007117   -0.034792  
     -2.090220  1.056704 12.225170     0.009463    0.030723    0.003468  
     -5.853069 -1.328206  7.240335    -0.167939   -0.005490   -0.082734  
     -1.750047  5.954885  7.168937    -0.007959    0.046936    0.063776  
      3.384974  1.201572  3.381402    -0.150089   -0.096496   -0.003636  
      3.695540  0.896815  6.612118    -0.023277   -0.024065    0.003350  
      4.542883  3.391313  6.990624    -0.003446    0.078485    0.008965  
     -4.603408 -1.840046  8.148086    -0.010678   -0.050206    0.149407  
     -1.872678 -0.249737  8.201292    -0.043723   -0.093905   -0.130173  
     -1.867605 -0.305489 11.362756     0.074365    0.066218   -0.159884  
     -0.663743  5.030978  6.385622     0.110872   -0.083639    0.144448  
     -0.606524  1.961685  6.472553     0.022151   -0.102259   -0.048553  
     -0.567268  1.968216  3.341940     0.132768    0.012840   -0.007861  
      0.730847 -1.935740  8.223856     0.020738    0.085566    0.055854  
      0.756338 -1.942338 11.438888     0.050256   -0.014798    0.075125  
      0.882123 -4.997057  8.303684     0.070747    0.129783    0.048172  
      2.090809  0.234289  3.396049     0.093930   -0.027291    0.013268  
      4.928360  1.878161  6.465079     0.074042   -0.038309    0.100020  
 
  20 f  =   31.748656 THz   199.482686 2PiTHz 1059.021156 cm-1   131.301830 meV
             X         Y         Z           dx          dy          dz
      2.124835  0.228444  6.506617     0.018735   -0.035208   -0.005674  
      0.324923 -4.154552  4.773083     0.001224   -0.000555   -0.002782  
      1.216448 -2.361878  4.804560    -0.001131   -0.000932   -0.000452  
      0.258634 -1.981773  5.163292     0.000230    0.003544   -0.006078  
      1.429444 -2.439315  3.740089    -0.002499   -0.001397   -0.000717  
      1.955797 -2.677575  5.536787     0.001808    0.000445   -0.002733  
     -5.025865 -1.764611  9.717240    -0.011021   -0.002623   -0.255437  
     -4.204110 -3.378587  7.788823    -0.006270   -0.104320    0.011362  
     -3.337605 -0.865251  7.872005     0.148697    0.102376    0.014630  
     -1.756439  0.131940  9.791705    -0.005223   -0.003318   -0.001262  
     -1.743834  1.344936  2.425766    -0.071172    0.000659   -0.042596  
     -1.717384  1.122339  7.345692     0.005893    0.031941   -0.018796  
     -1.042630  1.896660  4.895063    -0.001741    0.002724   -0.007772  
     -0.787153  3.520998  6.967360    -0.001106    0.041090    0.008800  
     -0.739284 -1.338415  7.785064     0.423459   -0.295865   -0.019845  
     -0.526567 -1.044511 11.900521    -0.226263    0.133349   -0.022717  
     -4.466507  1.934636  9.652422    -0.001028   -0.000098    0.000019  
      0.725398 -3.493559  7.691168    -0.018893    0.278494   -0.028903  
      0.845778  5.570662  6.658857     0.057074    0.022682    0.010817  
      0.773244  1.101422  3.074898     0.063999   -0.030740    0.008864  
      0.880396 -1.867291  9.832408    -0.005067   -0.008157    0.227553  
      0.879557  1.426713  6.692550    -0.173215    0.084938   -0.012029  
      1.478051 -4.920191  9.804119    -0.004924   -0.002712   -0.141898  
      1.927717 -1.148177  7.532018     0.062055    0.058818   -0.074858  
      1.949155 -0.513824  4.851019     0.000279   -0.010129    0.044053  
     -2.090220  1.056704 12.225170    -0.067999    0.137228    0.127119  
     -5.853069 -1.328206  7.240335     0.091532   -0.001785    0.058399  
     -1.750047  5.954885  7.168937     0.071189   -0.119020   -0.100703  
      3.384974  1.201572  3.381402    -0.069397   -0.046388    0.004241  
      3.695540  0.896815  6.612118     0.026861    0.010403    0.005269  
      4.542883  3.391313  6.990624     0.010113   -0.116708   -0.007777  
     -4.603408 -1.840046  8.148086    -0.098031    0.024305    0.065343  
     -1.872678 -0.249737  8.201292    -0.207611    0.090583    0.044156  
     -1.867605 -0.305489 11.362756     0.086436   -0.120289   -0.014147  
     -0.663743  5.030978  6.385622    -0.041984    0.019475    0.121885  
     -0.606524  1.961685  6.472553     0.088285   -0.061040    0.025584  
     -0.567268  1.968216  3.341940     0.017271    0.051977    0.008696  
      0.730847 -1.935740  8.223856    -0.197589   -0.053855   -0.091958  
      0.756338 -1.942338 11.438888     0.040626   -0.013230   -0.121976  
      0.882123 -4.997057  8.303684     0.083293   -0.128805    0.056334  
      2.090809  0.234289  3.396049    -0.003847    0.083110    0.013852  
      4.928360  1.878161  6.465079    -0.009935    0.019485    0.064152  
 
  21 f  =   31.634936 THz   198.768164 2PiTHz 1055.227872 cm-1   130.831523 meV
             X         Y         Z           dx          dy          dz
      2.124835  0.228444  6.506617     0.002945   -0.039581    0.018382  
      0.324923 -4.154552  4.773083    -0.000135   -0.000460   -0.000089  
      1.216448 -2.361878  4.804560    -0.003101   -0.004112   -0.000533  
      0.258634 -1.981773  5.163292     0.002052    0.006609   -0.001520  
      1.429444 -2.439315  3.740089     0.004099    0.005284    0.001643  
      1.955797 -2.677575  5.536787     0.002965    0.004535   -0.003102  
     -5.025865 -1.764611  9.717240     0.013106   -0.003349    0.272269  
     -4.204110 -3.378587  7.788823     0.012386    0.158502   -0.015748  
     -3.337605 -0.865251  7.872005    -0.155689   -0.082200   -0.011083  
     -1.756439  0.131940  9.791705     0.004925    0.012675   -0.143658  
     -1.743834  1.344936  2.425766    -0.144159   -0.021836   -0.114910  
     -1.717384  1.122339  7.345692    -0.098090   -0.184505    0.144101  
     -1.042630  1.896660  4.895063     0.009331   -0.003605    0.250190  
     -0.787153  3.520998  6.967360     0.010175    0.094739   -0.023537  
     -0.739284 -1.338415  7.785064     0.132552   -0.084110   -0.001298  
     -0.526567 -1.044511 11.900521    -0.103778    0.064344   -0.001225  
     -4.466507  1.934636  9.652422    -0.000958   -0.000979   -0.000356  
      0.725398 -3.493559  7.691168    -0.012582    0.135182   -0.004299  
      0.845778  5.570662  6.658857    -0.049154   -0.035087   -0.004036  
      0.773244  1.101422  3.074898    -0.215342    0.132341   -0.017718  
      0.880396 -1.867291  9.832408    -0.003199   -0.004303    0.052425  
      0.879557  1.426713  6.692550    -0.118416    0.055451   -0.013782  
      1.478051 -4.920191  9.804119    -0.017225   -0.005142   -0.183949  
      1.927717 -1.148177  7.532018     0.090073    0.091233   -0.086448  
      1.949155 -0.513824  4.851019     0.007633   -0.015285   -0.028050  
     -2.090220  1.056704 12.225170     0.025926   -0.043396   -0.023906  
     -5.853069 -1.328206  7.240335     0.011692    0.001868   -0.011538  
     -1.750047  5.954885  7.168937    -0.177705    0.307821    0.288527  
      3.384974  1.201572  3.381402     0.026172   -0.001375   -0.001789  
      3.695540  0.896815  6.612118     0.053948    0.023079    0.001502  
      4.542883  3.391313  6.990624    -0.006222    0.125486    0.000895  
     -4.603408 -1.840046  8.148086     0.077626   -0.037770   -0.100598  
     -1.872678 -0.249737  8.201292     0.033095    0.149804    0.016829  
     -1.867605 -0.305489 11.362756     0.045702   -0.006111    0.070648  
     -0.663743  5.030978  6.385622     0.100311   -0.119159   -0.164554  
     -0.606524  1.961685  6.472553     0.103418   -0.010068   -0.126982  
     -0.567268  1.968216  3.341940     0.126056   -0.061891   -0.042702  
      0.730847 -1.935740  8.223856    -0.107942   -0.069475    0.003753  
      0.756338 -1.942338 11.438888     0.025782   -0.072347   -0.018803  
      0.882123 -4.997057  8.303684     0.019187   -0.033303    0.104830  
      2.090809  0.234289  3.396049     0.077376   -0.168726   -0.079996  
      4.928360  1.878161  6.465079     0.027502   -0.076166    0.077437  
 
  22 f  =   31.102382 THz   195.422031 2PiTHz 1037.463800 cm-1   128.629060 meV
             X         Y         Z           dx          dy          dz
      2.124835  0.228444  6.506617     0.003700   -0.002836   -0.005149  
      0.324923 -4.154552  4.773083     0.000306   -0.000453   -0.001043  
      1.216448 -2.361878  4.804560    -0.000398   -0.000109   -0.001533  
      0.258634 -1.981773  5.163292     0.001293    0.000988   -0.000058  
      1.429444 -2.439315  3.740089     0.000530    0.001360   -0.000543  
      1.955797 -2.677575  5.536787    -0.000362    0.001870   -0.000716  
     -5.025865 -1.764611  9.717240     0.002541   -0.004947    0.140275  
     -4.204110 -3.378587  7.788823    -0.018467    0.471671   -0.001192  
     -3.337605 -0.865251  7.872005     0.156081    0.077801   -0.012135  
     -1.756439  0.131940  9.791705    -0.006078   -0.004729    0.189094  
     -1.743834  1.344936  2.425766    -0.143729   -0.024434   -0.076707  
     -1.717384  1.122339  7.345692     0.031400    0.074368   -0.040256  
     -1.042630  1.896660  4.895063     0.013439    0.001721   -0.449326  
     -0.787153  3.520998  6.967360     0.006708   -0.370229    0.039055  
     -0.739284 -1.338415  7.785064     0.029080   -0.030946   -0.006315  
     -0.526567 -1.044511 11.900521     0.040470   -0.017177   -0.003603  
     -4.466507  1.934636  9.652422    -0.000306   -0.000222   -0.000099  
      0.725398 -3.493559  7.691168     0.001660    0.038810   -0.000577  
      0.845778  5.570662  6.658857    -0.096260   -0.041429   -0.014936  
      0.773244  1.101422  3.074898    -0.079577    0.041439    0.012993  
      0.880396 -1.867291  9.832408    -0.001487   -0.001056    0.011422  
      0.879557  1.426713  6.692550    -0.020049    0.022884    0.014084  
      1.478051 -4.920191  9.804119    -0.013104   -0.001234   -0.194617  
      1.927717 -1.148177  7.532018    -0.004684   -0.009389    0.003940  
      1.949155 -0.513824  4.851019     0.004136   -0.004809    0.017450  
     -2.090220  1.056704 12.225170     0.024316   -0.017735   -0.024526  
     -5.853069 -1.328206  7.240335     0.090726   -0.007672    0.049221  
     -1.750047  5.954885  7.168937     0.000083    0.029625    0.011157  
      3.384974  1.201572  3.381402    -0.056394   -0.038290    0.003438  
      3.695540  0.896815  6.612118     0.002045   -0.002703    0.006639  
      4.542883  3.391313  6.990624     0.000182   -0.025786    0.006346  
     -4.603408 -1.840046  8.148086    -0.032757   -0.192000   -0.084382  
     -1.872678 -0.249737  8.201292    -0.060810   -0.044637   -0.044885  
     -1.867605 -0.305489 11.362756     0.015079    0.041686   -0.070457  
     -0.663743  5.030978  6.385622     0.037791    0.158030   -0.091271  
     -0.606524  1.961685  6.472553     0.011854    0.080141    0.173735  
     -0.567268  1.968216  3.341940     0.005382   -0.150525    0.234259  
      0.730847 -1.935740  8.223856    -0.011205    0.000861   -0.007864  
      0.756338 -1.942338 11.438888    -0.046132    0.002632   -0.023338  
      0.882123 -4.997057  8.303684     0.036897    0.007178    0.097169  
      2.090809  0.234289  3.396049     0.041895   -0.011951   -0.015902  
      4.928360  1.878161  6.465079     0.026091   -0.007049    0.081026  
 
  23 f  =   31.036568 THz   195.008511 2PiTHz 1035.268486 cm-1   128.356876 meV
             X         Y         Z           dx          dy          dz
      2.124835  0.228444  6.506617    -0.007742   -0.004596    0.005913  
      0.324923 -4.154552  4.773083    -0.000220    0.000325    0.000242  
      1.216448 -2.361878  4.804560     0.001471    0.001744   -0.001809  
      0.258634 -1.981773  5.163292     0.001163   -0.001145    0.001420  
      1.429444 -2.439315  3.740089    -0.000789   -0.000206   -0.001668  
      1.955797 -2.677575  5.536787    -0.001969   -0.000785    0.001087  
     -5.025865 -1.764611  9.717240     0.011701    0.011367   -0.084041  
     -4.204110 -3.378587  7.788823     0.015143   -0.300355    0.014548  
     -3.337605 -0.865251  7.872005    -0.174010   -0.099068    0.011608  
     -1.756439  0.131940  9.791705     0.017313    0.017198   -0.330080  
     -1.743834  1.344936  2.425766    -0.210465   -0.018029   -0.143311  
     -1.717384  1.122339  7.345692    -0.017545   -0.039801    0.059684  
     -1.042630  1.896660  4.895063     0.012179    0.011322   -0.238652  
     -0.787153  3.520998  6.967360     0.005023   -0.226495    0.030329  
     -0.739284 -1.338415  7.785064    -0.095597    0.076281    0.013541  
     -0.526567 -1.044511 11.900521    -0.177331    0.119176    0.007826  
     -4.466507  1.934636  9.652422    -0.000066    0.000588   -0.000357  
      0.725398 -3.493559  7.691168     0.005173   -0.039949    0.013983  
      0.845778  5.570662  6.658857    -0.151288   -0.082309    0.006371  
      0.773244  1.101422  3.074898     0.047180   -0.009716    0.011132  
      0.880396 -1.867291  9.832408     0.008751   -0.001402   -0.014655  
      0.879557  1.426713  6.692550     0.058126   -0.025274    0.012743  
      1.478051 -4.920191  9.804119    -0.019755   -0.004425   -0.277372  
      1.927717 -1.148177  7.532018     0.029963    0.036301   -0.025986  
      1.949155 -0.513824  4.851019    -0.003001    0.003124    0.024451  
     -2.090220  1.056704 12.225170     0.057373   -0.074377   -0.048191  
     -5.853069 -1.328206  7.240335    -0.229158   -0.003280   -0.146253  
     -1.750047  5.954885  7.168937     0.078459   -0.115208   -0.113486  
      3.384974  1.201572  3.381402    -0.006067    0.004738    0.006268  
      3.695540  0.896815  6.612118     0.008973   -0.006136    0.007047  
      4.542883  3.391313  6.990624    -0.001357    0.213271    0.005998  
     -4.603408 -1.840046  8.148086     0.102750    0.119501    0.104065  
     -1.872678 -0.249737  8.201292     0.096921    0.033134    0.086260  
     -1.867605 -0.305489 11.362756     0.086820   -0.005427    0.147574  
     -0.663743  5.030978  6.385622     0.026091    0.145656    0.033022  
     -0.606524  1.961685  6.472553    -0.003049    0.093178    0.066405  
     -0.567268  1.968216  3.341940     0.056642    0.137158    0.124509  
      0.730847 -1.935740  8.223856     0.016093   -0.017234    0.023922  
      0.756338 -1.942338 11.438888     0.128555   -0.092630    0.055216  
      0.882123 -4.997057  8.303684     0.019697    0.044132    0.133153  
      2.090809  0.234289  3.396049    -0.019672    0.050811    0.028959  
      4.928360  1.878161  6.465079     0.047690   -0.087413    0.095310  
 
  24 f  =   30.950602 THz   194.468370 2PiTHz 1032.400965 cm-1   128.001348 meV
             X         Y         Z           dx          dy          dz
      2.124835  0.228444  6.506617     0.000157    0.002223    0.001936  
      0.324923 -4.154552  4.773083    -0.000016   -0.000931   -0.001041  
      1.216448 -2.361878  4.804560     0.001016    0.001386    0.001168  
      0.258634 -1.981773  5.163292    -0.000421    0.000355   -0.001844  
      1.429444 -2.439315  3.740089    -0.000958    0.000265    0.000600  
      1.955797 -2.677575  5.536787     0.000077   -0.002150    0.000049  
     -5.025865 -1.764611  9.717240    -0.015345    0.011575    0.078933  
     -4.204110 -3.378587  7.788823     0.013605   -0.399788   -0.001775  
     -3.337605 -0.865251  7.872005     0.034641    0.043538   -0.012396  
     -1.756439  0.131940  9.791705    -0.008741    0.003694    0.128784  
     -1.743834  1.344936  2.425766    -0.173197   -0.003782   -0.126194  
     -1.717384  1.122339  7.345692    -0.037472   -0.070536    0.047343  
     -1.042630  1.896660  4.895063     0.007203    0.011554    0.036823  
     -0.787153  3.520998  6.967360    -0.001421   -0.053683   -0.002662  
     -0.739284 -1.338415  7.785064    -0.015969    0.005435   -0.008135  
     -0.526567 -1.044511 11.900521     0.321274   -0.207708    0.006541  
     -4.466507  1.934636  9.652422     0.000025   -0.000798    0.000110  
      0.725398 -3.493559  7.691168    -0.004648    0.031670    0.002013  
      0.845778  5.570662  6.658857     0.030046    0.033563   -0.007624  
      0.773244  1.101422  3.074898     0.039753   -0.004698    0.000003  
      0.880396 -1.867291  9.832408    -0.018109   -0.004028    0.026969  
      0.879557  1.426713  6.692550     0.014151   -0.004677   -0.000704  
      1.478051 -4.920191  9.804119    -0.023878   -0.003305   -0.238878  
      1.927717 -1.148177  7.532018    -0.004908   -0.005442    0.000782  
      1.949155 -0.513824  4.851019    -0.001444    0.005176   -0.010909  
     -2.090220  1.056704 12.225170     0.056830   -0.111051   -0.101816  
     -5.853069 -1.328206  7.240335     0.427603    0.024398    0.283466  
     -1.750047  5.954885  7.168937     0.002758   -0.008835   -0.015473  
      3.384974  1.201572  3.381402     0.027989    0.022312    0.003772  
      3.695540  0.896815  6.612118     0.002941   -0.004370    0.006874  
      4.542883  3.391313  6.990624    -0.018009    0.086129    0.010081  
     -4.603408 -1.840046  8.148086    -0.190869    0.180366   -0.100091  
     -1.872678 -0.249737  8.201292    -0.007864    0.017057   -0.061920  
     -1.867605 -0.305489 11.362756    -0.137461    0.105908   -0.053590  
     -0.663743  5.030978  6.385622    -0.017314    0.019682   -0.030044  
     -0.606524  1.961685  6.472553     0.004671    0.033861   -0.021940  
     -0.567268  1.968216  3.341940     0.071870    0.154557    0.006678  
      0.730847 -1.935740  8.223856     0.009787   -0.006587   -0.002717  
      0.756338 -1.942338 11.438888    -0.245509   -0.018167   -0.054035  
      0.882123 -4.997057  8.303684    -0.001254    0.019082    0.140568  
      2.090809  0.234289  3.396049    -0.022875   -0.003275    0.008505  
      4.928360  1.878161  6.465079     0.041500   -0.048796    0.087036  
 
  25 f  =   30.878624 THz   194.016114 2PiTHz 1030.000012 cm-1   127.703668 meV
             X         Y         Z           dx          dy          dz
      2.124835  0.228444  6.506617    -0.004103   -0.005494   -0.003740  
      0.324923 -4.154552  4.773083    -0.000161    0.000116   -0.000959  
      1.216448 -2.361878  4.804560     0.000633    0.000768   -0.001032  
      0.258634 -1.981773  5.163292     0.000833    0.000791   -0.001067  
      1.429444 -2.439315  3.740089    -0.000168    0.000209   -0.000270  
      1.955797 -2.677575  5.536787    -0.000674    0.000605   -0.000261  
     -5.025865 -1.764611  9.717240     0.006518   -0.000455   -0.043309  
     -4.204110 -3.378587  7.788823     0.003379    0.034348    0.000010  
     -3.337605 -0.865251  7.872005    -0.094508   -0.058444    0.002938  
     -1.756439  0.131940  9.791705    -0.002519    0.014540   -0.053037  
     -1.743834  1.344936  2.425766     0.059575    0.026099    0.073395  
     -1.717384  1.122339  7.345692    -0.040550   -0.080709    0.063218  
     -1.042630  1.896660  4.895063    -0.003670   -0.000828    0.086123  
     -0.787153  3.520998  6.967360     0.000113   -0.009638   -0.000991  
     -0.739284 -1.338415  7.785064     0.004134    0.000081   -0.002236  
     -0.526567 -1.044511 11.900521     0.187220   -0.092119    0.001521  
     -4.466507  1.934636  9.652422    -0.000460   -0.000001    0.000216  
      0.725398 -3.493559  7.691168    -0.001837    0.019052    0.007810  
      0.845778  5.570662  6.658857     0.021603    0.024058    0.002781  
      0.773244  1.101422  3.074898     0.006079   -0.004389    0.000203  
      0.880396 -1.867291  9.832408     0.002640    0.012206    0.015291  
      0.879557  1.426713  6.692550    -0.030123    0.017197   -0.005190  
      1.478051 -4.920191  9.804119    -0.047314    0.010253   -0.352388  
      1.927717 -1.148177  7.532018    -0.010192   -0.011548    0.006575  
      1.949155 -0.513824  4.851019     0.003643    0.002320    0.008794  
     -2.090220  1.056704 12.225170     0.089949   -0.157719   -0.132510  
     -5.853069 -1.328206  7.240335    -0.188805    0.014293   -0.124583  
     -1.750047  5.954885  7.168937     0.021071   -0.032291   -0.028366  
      3.384974  1.201572  3.381402    -0.013762   -0.003625    0.008595  
      3.695540  0.896815  6.612118    -0.020038    0.012559    0.015395  
      4.542883  3.391313  6.990624     0.014783   -0.657805    0.028582  
     -4.603408 -1.840046  8.148086     0.088762   -0.009980    0.051655  
     -1.872678 -0.249737  8.201292     0.038838    0.052738    0.000662  
     -1.867605 -0.305489 11.362756    -0.073316    0.074615    0.042457  
     -0.663743  5.030978  6.385622    -0.017347    0.011437    0.019433  
     -0.606524  1.961685  6.472553     0.035523    0.014982   -0.041523  
     -0.567268  1.968216  3.341940    -0.018443   -0.021900   -0.049373  
      0.730847 -1.935740  8.223856     0.010240    0.004695   -0.002357  
      0.756338 -1.942338 11.438888     0.028059    0.326186   -0.022554  
      0.882123 -4.997057  8.303684     0.013093    0.047200    0.197143  
      2.090809  0.234289  3.396049    -0.008746    0.012637    0.004479  
      4.928360  1.878161  6.465079    -0.067987    0.188063    0.123381  
 
  26 f  =   30.532275 THz   191.839941 2PiTHz 1018.447065 cm-1   126.271286 meV
             X         Y         Z           dx          dy          dz
      2.124835  0.228444  6.506617    -0.005464    0.006069    0.003124  
      0.324923 -4.154552  4.773083    -0.000164    0.001278   -0.001704  
      1.216448 -2.361878  4.804560    -0.000114    0.000321    0.004779  
      0.258634 -1.981773  5.163292    -0.002465    0.001447   -0.003998  
      1.429444 -2.439315  3.740089    -0.001118    0.000156    0.002032  
      1.955797 -2.677575  5.536787     0.003949   -0.002419   -0.002282  
     -5.025865 -1.764611  9.717240    -0.008759   -0.010095   -0.000576  
     -4.204110 -3.378587  7.788823    -0.004989    0.049802    0.007403  
     -3.337605 -0.865251  7.872005     0.078468    0.027971    0.014749  
     -1.756439  0.131940  9.791705    -0.003948   -0.011901   -0.290013  
     -1.743834  1.344936  2.425766    -0.108316   -0.012008   -0.064679  
     -1.717384  1.122339  7.345692     0.213831    0.404365   -0.311462  
     -1.042630  1.896660  4.895063    -0.005316   -0.014832   -0.150611  
     -0.787153  3.520998  6.967360    -0.017194    0.401541   -0.017376  
     -0.739284 -1.338415  7.785064    -0.153818    0.095211    0.013735  
     -0.526567 -1.044511 11.900521     0.035028   -0.031135    0.009365  
     -4.466507  1.934636  9.652422    -0.000064    0.000650   -0.000624  
      0.725398 -3.493559  7.691168    -0.007133    0.195188   -0.007192  
      0.845778  5.570662  6.658857     0.133624    0.063204    0.014670  
      0.773244  1.101422  3.074898    -0.033514    0.014619    0.001218  
      0.880396 -1.867291  9.832408     0.002804   -0.003532    0.000640  
      0.879557  1.426713  6.692550     0.003867   -0.022651    0.004853  
      1.478051 -4.920191  9.804119    -0.020004   -0.004394   -0.164495  
      1.927717 -1.148177  7.532018     0.010223   -0.005525   -0.001995  
      1.949155 -0.513824  4.851019     0.000121    0.000748   -0.027865  
     -2.090220  1.056704 12.225170     0.022960   -0.069451   -0.032257  
     -5.853069 -1.328206  7.240335     0.030056   -0.001208    0.022656  
     -1.750047  5.954885  7.168937    -0.058361    0.064891    0.078042  
      3.384974  1.201572  3.381402     0.062459    0.030853    0.003064  
      3.695540  0.896815  6.612118     0.001499   -0.002541    0.007272  
      4.542883  3.391313  6.990624    -0.001972   -0.004766    0.009300  
     -4.603408 -1.840046  8.148086    -0.022649   -0.031909   -0.015528  
     -1.872678 -0.249737  8.201292     0.001968   -0.229778    0.194823  
     -1.867605 -0.305489 11.362756    -0.058250   -0.014851    0.109050  
     -0.663743  5.030978  6.385622    -0.028101   -0.202430    0.027243  
     -0.606524  1.961685  6.472553    -0.079679   -0.197705    0.105366  
     -0.567268  1.968216  3.341940     0.030774   -0.003764    0.081648  
      0.730847 -1.935740  8.223856     0.038692   -0.079275   -0.000524  
      0.756338 -1.942338 11.438888    -0.025868    0.008341   -0.003919  
      0.882123 -4.997057  8.303684     0.003606   -0.065302    0.111373  
      2.090809  0.234289  3.396049    -0.005966   -0.049532   -0.004245  
      4.928360  1.878161  6.465079     0.021395   -0.012366    0.056936  
 
  27 f  =   30.299458 THz   190.377111 2PiTHz 1010.681141 cm-1   125.308435 meV
             X         Y         Z           dx          dy          dz
      2.124835  0.228444  6.506617    -0.001027   -0.002931   -0.008020  
      0.324923 -4.154552  4.773083    -0.001182    0.002246   -0.001102  
      1.216448 -2.361878  4.804560    -0.004641   -0.001946    0.002578  
      0.258634 -1.981773  5.163292    -0.000695    0.007270   -0.003178  
      1.429444 -2.439315  3.740089     0.003480   -0.001997    0.002407  
      1.955797 -2.677575  5.536787     0.007765    0.003251   -0.007488  
     -5.025865 -1.764611  9.717240     0.008425    0.002779    0.003701  
     -4.204110 -3.378587  7.788823     0.005662   -0.076719    0.000962  
     -3.337605 -0.865251  7.872005    -0.072772   -0.056428   -0.013450  
     -1.756439  0.131940  9.791705     0.008928   -0.016492    0.322501  
     -1.743834  1.344936  2.425766    -0.003843    0.001322    0.001818  
     -1.717384  1.122339  7.345692    -0.027682   -0.083665    0.042935  
     -1.042630  1.896660  4.895063     0.000218    0.002370    0.010387  
     -0.787153  3.520998  6.967360     0.003886   -0.033775    0.001476  
     -0.739284 -1.338415  7.785064    -0.380305    0.244437   -0.005986  
     -0.526567 -1.044511 11.900521    -0.052512    0.031843   -0.018296  
     -4.466507  1.934636  9.652422    -0.000261    0.000193   -0.000540  
      0.725398 -3.493559  7.691168    -0.008672    0.563028   -0.038316  
      0.845778  5.570662  6.658857    -0.026413   -0.020889   -0.012732  
      0.773244  1.101422  3.074898     0.027190   -0.020218   -0.000224  
      0.880396 -1.867291  9.832408     0.010134   -0.006835    0.013012  
      0.879557  1.426713  6.692550    -0.018916    0.006640   -0.000972  
      1.478051 -4.920191  9.804119    -0.002436   -0.011141   -0.055969  
      1.927717 -1.148177  7.532018     0.045612    0.004878   -0.026825  
      1.949155 -0.513824  4.851019    -0.005428   -0.014753    0.036953  
     -2.090220  1.056704 12.225170    -0.112059    0.194435    0.170254  
     -5.853069 -1.328206  7.240335    -0.068210    0.001254   -0.048583  
     -1.750047  5.954885  7.168937    -0.006204    0.006336    0.006523  
      3.384974  1.201572  3.381402     0.057054    0.013948    0.004011  
      3.695540  0.896815  6.612118     0.015234    0.009196    0.004487  
      4.542883  3.391313  6.990624     0.002121   -0.046255    0.004151  
     -4.603408 -1.840046  8.148086     0.033485    0.032588    0.019850  
     -1.872678 -0.249737  8.201292     0.155912   -0.091767   -0.162078  
     -1.867605 -0.305489 11.362756     0.052850   -0.055657   -0.142099  
     -0.663743  5.030978  6.385622     0.009565    0.016179   -0.007978  
     -0.606524  1.961685  6.472553     0.030495    0.022829   -0.017008  
     -0.567268  1.968216  3.341940     0.000475    0.032194   -0.006719  
      0.730847 -1.935740  8.223856     0.093577   -0.240477   -0.002964  
      0.756338 -1.942338 11.438888     0.045426    0.016226    0.000891  
      0.882123 -4.997057  8.303684     0.062874   -0.269858    0.039602  
      2.090809  0.234289  3.396049    -0.014952    0.006711   -0.024332  
      4.928360  1.878161  6.465079    -0.014493    0.005945    0.009528  
 
  28 f  =   27.905759 THz   175.337054 2PiTHz  930.835920 cm-1   115.408893 meV
             X         Y         Z           dx          dy          dz
      2.124835  0.228444  6.506617    -0.001493   -0.004932   -0.084068  
      0.324923 -4.154552  4.773083     0.001360   -0.005757    0.004470  
      1.216448 -2.361878  4.804560    -0.035835   -0.090993   -0.066212  
      0.258634 -1.981773  5.163292     0.071119    0.083201    0.052785  
      1.429444 -2.439315  3.740089     0.029440    0.028142   -0.035633  
      1.955797 -2.677575  5.536787    -0.002897    0.130247    0.021126  
     -5.025865 -1.764611  9.717240     0.004440   -0.008555    0.046558  
     -4.204110 -3.378587  7.788823    -0.005661   -0.036194   -0.001192  
     -3.337605 -0.865251  7.872005    -0.000685   -0.001450   -0.000290  
     -1.756439  0.131940  9.791705     0.003296    0.000034   -0.006274  
     -1.743834  1.344936  2.425766     0.024144    0.001558    0.029692  
     -1.717384  1.122339  7.345692     0.005545   -0.002204   -0.002527  
     -1.042630  1.896660  4.895063    -0.014113    0.000214   -0.039122  
     -0.787153  3.520998  6.967360     0.007476    0.078078   -0.004330  
     -0.739284 -1.338415  7.785064    -0.014239    0.016617   -0.002382  
     -0.526567 -1.044511 11.900521     0.000992   -0.000050   -0.003479  
     -4.466507  1.934636  9.652422    -0.003878   -0.001653   -0.001626  
      0.725398 -3.493559  7.691168     0.019036   -0.078251    0.000056  
      0.845778  5.570662  6.658857    -0.025186   -0.032032   -0.004377  
      0.773244  1.101422  3.074898     0.008576   -0.006204    0.022884  
      0.880396 -1.867291  9.832408     0.005285    0.001750    0.019992  
      0.879557  1.426713  6.692550    -0.043925    0.003876   -0.017871  
      1.478051 -4.920191  9.804119     0.012348    0.007090   -0.038935  
      1.927717 -1.148177  7.532018    -0.065752   -0.065559    0.024783  
      1.949155 -0.513824  4.851019    -0.043969   -0.237826    0.741144  
     -2.090220  1.056704 12.225170     0.012380    0.018689    0.004059  
     -5.853069 -1.328206  7.240335     0.010497   -0.002475    0.003819  
     -1.750047  5.954885  7.168937    -0.000111    0.046785    0.050177  
      3.384974  1.201572  3.381402    -0.006116   -0.013161    0.008375  
      3.695540  0.896815  6.612118     0.023915    0.011612   -0.011682  
      4.542883  3.391313  6.990624    -0.000716    0.011314   -0.001403  
     -4.603408 -1.840046  8.148086    -0.001503    0.024045   -0.022452  
     -1.872678 -0.249737  8.201292     0.000443   -0.004342    0.000167  
     -1.867605 -0.305489 11.362756     0.013610    0.000954   -0.005275  
     -0.663743  5.030978  6.385622    -0.022997    0.004198    0.015441  
     -0.606524  1.961685  6.472553     0.035970   -0.039199    0.021707  
     -0.567268  1.968216  3.341940     0.043132   -0.024089   -0.016466  
      0.730847 -1.935740  8.223856     0.042752    0.056809   -0.020802  
      0.756338 -1.942338 11.438888    -0.003255   -0.002657   -0.000728  
      0.882123 -4.997057  8.303684    -0.049023    0.000541    0.001103  
      2.090809  0.234289  3.396049     0.038811    0.202175   -0.482841  
      4.928360  1.878161  6.465079    -0.040617   -0.011905    0.004445  
 
  29 f  =   24.984805 THz   156.984160 2PiTHz  833.403392 cm-1   103.328805 meV
             X         Y         Z           dx          dy          dz
      2.124835  0.228444  6.506617    -0.008194   -0.046199    0.023402  
      0.324923 -4.154552  4.773083     0.010699   -0.012411    0.016767  
      1.216448 -2.361878  4.804560     0.162570   -0.042348   -0.350047  
      0.258634 -1.981773  5.163292     0.307867   -0.061855    0.412178  
      1.429444 -2.439315  3.740089    -0.147749    0.023715   -0.245587  
      1.955797 -2.677575  5.536787    -0.466845    0.160954    0.454870  
     -5.025865 -1.764611  9.717240     0.007831   -0.001391   -0.000937  
     -4.204110 -3.378587  7.788823     0.011143    0.004737   -0.005036  
     -3.337605 -0.865251  7.872005    -0.000130   -0.007466    0.003525  
     -1.756439  0.131940  9.791705     0.001972   -0.005067    0.002992  
     -1.743834  1.344936  2.425766    -0.001864    0.017592   -0.000477  
     -1.717384  1.122339  7.345692     0.014421    0.000009    0.000179  
     -1.042630  1.896660  4.895063     0.011674   -0.000283    0.001322  
     -0.787153  3.520998  6.967360     0.013781    0.002399    0.002228  
     -0.739284 -1.338415  7.785064    -0.005308   -0.002810    0.011731  
     -0.526567 -1.044511 11.900521    -0.004300   -0.006205   -0.013911  
     -4.466507  1.934636  9.652422    -0.005754    0.000681   -0.004499  
      0.725398 -3.493559  7.691168    -0.015333    0.022904    0.037520  
      0.845778  5.570662  6.658857     0.000995   -0.008963    0.005459  
      0.773244  1.101422  3.074898     0.007200    0.007011    0.000400  
      0.880396 -1.867291  9.832408    -0.001363   -0.001923   -0.005078  
      0.879557  1.426713  6.692550    -0.003040    0.011753    0.002568  
      1.478051 -4.920191  9.804119    -0.009920    0.001262   -0.002152  
      1.927717 -1.148177  7.532018    -0.000089    0.039701    0.002385  
      1.949155 -0.513824  4.851019    -0.000043    0.051085   -0.057125  
     -2.090220  1.056704 12.225170    -0.014707   -0.012934    0.001826  
     -5.853069 -1.328206  7.240335     0.004698   -0.017534    0.000661  
     -1.750047  5.954885  7.168937     0.032632    0.007784    0.000686  
      3.384974  1.201572  3.381402    -0.015448    0.002606    0.006747  
      3.695540  0.896815  6.612118     0.002712    0.005431   -0.001006  
      4.542883  3.391313  6.990624    -0.005089   -0.000002   -0.008741  
     -4.603408 -1.840046  8.148086    -0.020652    0.018540   -0.013340  
     -1.872678 -0.249737  8.201292    -0.010027    0.015878   -0.012856  
     -1.867605 -0.305489 11.362756     0.024542    0.028419    0.014211  
     -0.663743  5.030978  6.385622    -0.050813    0.006825    0.015486  
     -0.606524  1.961685  6.472553    -0.020866   -0.007994   -0.001818  
     -0.567268  1.968216  3.341940    -0.039625   -0.013131   -0.003826  
      0.730847 -1.935740  8.223856     0.023816   -0.023014   -0.067611  
      0.756338 -1.942338 11.438888     0.007987    0.012054    0.049188  
      0.882123 -4.997057  8.303684     0.046133    0.007750   -0.026527  
      2.090809  0.234289  3.396049    -0.019569   -0.086325    0.034089  
      4.928360  1.878161  6.465079     0.033915   -0.001361    0.019042  
 
  30 f  =   24.455060 THz   153.655676 2PiTHz  815.733009 cm-1   101.137958 meV
             X         Y         Z           dx          dy          dz
      2.124835  0.228444  6.506617    -0.001331   -0.029223    0.024877  
      0.324923 -4.154552  4.773083    -0.013580    0.008688   -0.016682  
      1.216448 -2.361878  4.804560     0.312254   -0.146812    0.188067  
      0.258634 -1.981773  5.163292    -0.013716    0.030872   -0.511469  
      1.429444 -2.439315  3.740089    -0.589340    0.290709   -0.072704  
      1.955797 -2.677575  5.536787     0.045474   -0.023382    0.255473  
     -5.025865 -1.764611  9.717240     0.025877   -0.015393   -0.006897  
     -4.204110 -3.378587  7.788823     0.028639    0.000845   -0.026146  
     -3.337605 -0.865251  7.872005     0.007443   -0.015379   -0.003470  
     -1.756439  0.131940  9.791705    -0.003612   -0.017603    0.000806  
     -1.743834  1.344936  2.425766    -0.001576    0.028928   -0.001046  
     -1.717384  1.122339  7.345692     0.023162   -0.007629    0.004030  
     -1.042630  1.896660  4.895063     0.017563    0.013081   -0.003036  
     -0.787153  3.520998  6.967360     0.000071    0.016319    0.044144  
     -0.739284 -1.338415  7.785064    -0.018761   -0.015113   -0.031363  
     -0.526567 -1.044511 11.900521    -0.009349   -0.008954    0.010414  
     -4.466507  1.934636  9.652422    -0.001276   -0.007642    0.010350  
      0.725398 -3.493559  7.691168    -0.021497   -0.002488   -0.005093  
      0.845778  5.570662  6.658857     0.013579   -0.017436    0.015206  
      0.773244  1.101422  3.074898     0.007664    0.019647    0.005485  
      0.880396 -1.867291  9.832408    -0.012125   -0.004418    0.000140  
      0.879557  1.426713  6.692550     0.007211    0.007375    0.001936  
      1.478051 -4.920191  9.804119    -0.016737   -0.000486    0.005702  
      1.927717 -1.148177  7.532018    -0.024204    0.026371   -0.021157  
      1.949155 -0.513824  4.851019    -0.008405   -0.008424    0.023665  
     -2.090220  1.056704 12.225170    -0.024127   -0.014449    0.008155  
     -5.853069 -1.328206  7.240335    -0.002202   -0.026856    0.001267  
     -1.750047  5.954885  7.168937     0.046903    0.008302    0.028829  
      3.384974  1.201572  3.381402    -0.011911    0.004829    0.002262  
      3.695540  0.896815  6.612118    -0.000806    0.009174   -0.006468  
      4.542883  3.391313  6.990624    -0.015408    0.004072    0.017580  
     -4.603408 -1.840046  8.148086    -0.041452    0.053558    0.030168  
     -1.872678 -0.249737  8.201292    -0.019102    0.058167    0.009137  
     -1.867605 -0.305489 11.362756     0.007862    0.048169   -0.008633  
     -0.663743  5.030978  6.385622    -0.061980    0.069879   -0.038545  
     -0.606524  1.961685  6.472553    -0.028385   -0.070118   -0.024974  
     -0.567268  1.968216  3.341940    -0.029824   -0.065683    0.016862  
      0.730847 -1.935740  8.223856     0.065434   -0.010819    0.026935  
      0.756338 -1.942338 11.438888     0.036799    0.029583   -0.018374  
      0.882123 -4.997057  8.303684     0.061204    0.009850   -0.009055  
      2.090809  0.234289  3.396049    -0.041134   -0.048046   -0.066639  
      4.928360  1.878161  6.465079     0.034190   -0.035417   -0.002747  
 
  31 f  =   24.181041 THz   151.933959 2PiTHz  806.592694 cm-1   100.004704 meV
             X         Y         Z           dx          dy          dz
      2.124835  0.228444  6.506617     0.011309    0.127724   -0.031566  
      0.324923 -4.154552  4.773083    -0.002241    0.001852   -0.001376  
      1.216448 -2.361878  4.804560     0.089088   -0.033963   -0.001855  
      0.258634 -1.981773  5.163292     0.043211    0.006847   -0.051343  
      1.429444 -2.439315  3.740089    -0.152716    0.046956   -0.047078  
      1.955797 -2.677575  5.536787    -0.053923    0.018880    0.118496  
     -5.025865 -1.764611  9.717240    -0.048146    0.036559    0.001296  
     -4.204110 -3.378587  7.788823    -0.117660   -0.013416    0.074004  
     -3.337605 -0.865251  7.872005    -0.038109    0.052298   -0.018879  
     -1.756439  0.131940  9.791705     0.003278    0.042586    0.005216  
     -1.743834  1.344936  2.425766     0.039987   -0.231844    0.007208  
     -1.717384  1.122339  7.345692    -0.072024    0.028815    0.007310  
     -1.042630  1.896660  4.895063    -0.046868   -0.035691    0.006658  
     -0.787153  3.520998  6.967360    -0.043867   -0.005876    0.013202  
     -0.739284 -1.338415  7.785064     0.035129    0.024088    0.016827  
     -0.526567 -1.044511 11.900521     0.040374    0.052163    0.013329  
     -4.466507  1.934636  9.652422    -0.000644   -0.000723    0.000588  
      0.725398 -3.493559  7.691168     0.038169    0.002547   -0.018929  
      0.845778  5.570662  6.658857    -0.024226    0.046716   -0.013181  
      0.773244  1.101422  3.074898    -0.040284   -0.056386   -0.016849  
      0.880396 -1.867291  9.832408     0.035894    0.028097   -0.005173  
      0.879557  1.426713  6.692550     0.015100   -0.048184    0.001874  
      1.478051 -4.920191  9.804119     0.052106   -0.023548   -0.003291  
      1.927717 -1.148177  7.532018     0.028795   -0.060633    0.040271  
      1.949155 -0.513824  4.851019    -0.019499   -0.053287   -0.022330  
     -2.090220  1.056704 12.225170     0.072740    0.044586   -0.011662  
     -5.853069 -1.328206  7.240335     0.021500    0.208967   -0.019844  
     -1.750047  5.954885  7.168937    -0.093719   -0.030719   -0.029100  
      3.384974  1.201572  3.381402     0.026373   -0.026037   -0.014008  
      3.695540  0.896815  6.612118     0.001851   -0.052452    0.014100  
      4.542883  3.391313  6.990624     0.090311   -0.024956   -0.079040  
     -4.603408 -1.840046  8.148086     0.215891   -0.260658    0.084355  
     -1.872678 -0.249737  8.201292     0.032581   -0.122111    0.030395  
     -1.867605 -0.305489 11.362756    -0.057267   -0.158664   -0.045677  
     -0.663743  5.030978  6.385622     0.181765   -0.056635   -0.062253  
     -0.606524  1.961685  6.472553     0.095670    0.057373   -0.053697  
     -0.567268  1.968216  3.341940     0.250263    0.284040    0.085772  
      0.730847 -1.935740  8.223856    -0.103671   -0.000203    0.028527  
      0.756338 -1.942338 11.438888    -0.208877   -0.241289   -0.067845  
      0.882123 -4.997057  8.303684    -0.155679    0.015540    0.076789  
      2.090809  0.234289  3.396049     0.041106    0.173767    0.084099  
      4.928360  1.878161  6.465079    -0.273455    0.253607   -0.095929  
 
  32 f  =   23.588697 THz   148.212153 2PiTHz  786.834229 cm-1    97.554967 meV
             X         Y         Z           dx          dy          dz
      2.124835  0.228444  6.506617     0.035739    0.104868   -0.042367  
      0.324923 -4.154552  4.773083    -0.002494    0.007905    0.001403  
      1.216448 -2.361878  4.804560    -0.001431    0.005152    0.010868  
      0.258634 -1.981773  5.163292    -0.008818   -0.012549   -0.001665  
      1.429444 -2.439315  3.740089    -0.012694   -0.020594    0.002107  
      1.955797 -2.677575  5.536787     0.003189   -0.007949   -0.003747  
     -5.025865 -1.764611  9.717240     0.087065   -0.029906   -0.012463  
     -4.204110 -3.378587  7.788823     0.111001   -0.000937   -0.150424  
     -3.337605 -0.865251  7.872005     0.002067    0.004610   -0.023986  
     -1.756439  0.131940  9.791705     0.004671    0.049994    0.007907  
     -1.743834  1.344936  2.425766     0.044585    0.072793   -0.052829  
     -1.717384  1.122339  7.345692    -0.061396    0.065516    0.038919  
     -1.042630  1.896660  4.895063     0.102917    0.028857    0.015087  
     -0.787153  3.520998  6.967360    -0.032992    0.032998    0.153109  
     -0.739284 -1.338415  7.785064     0.047249    0.051480    0.097180  
     -0.526567 -1.044511 11.900521     0.004553    0.008130   -0.078752  
     -4.466507  1.934636  9.652422     0.002167    0.002774    0.001685  
      0.725398 -3.493559  7.691168     0.062972    0.019110    0.112657  
      0.845778  5.570662  6.658857     0.002206    0.002512    0.017264  
      0.773244  1.101422  3.074898    -0.000421    0.016677   -0.052120  
      0.880396 -1.867291  9.832408     0.051108    0.009669    0.007267  
      0.879557  1.426713  6.692550     0.017991   -0.008829    0.028442  
      1.478051 -4.920191  9.804119     0.162357    0.036300   -0.049895  
      1.927717 -1.148177  7.532018     0.058046   -0.039644    0.055209  
      1.949155 -0.513824  4.851019    -0.012641   -0.032699    0.001687  
     -2.090220  1.056704 12.225170     0.044026   -0.013129   -0.002413  
     -5.853069 -1.328206  7.240335     0.047653   -0.021557   -0.044646  
     -1.750047  5.954885  7.168937    -0.049850   -0.041403    0.011628  
      3.384974  1.201572  3.381402     0.014702   -0.028892    0.016602  
      3.695540  0.896815  6.612118    -0.030140   -0.014172   -0.026363  
      4.542883  3.391313  6.990624     0.053272   -0.013573   -0.101038  
     -4.603408 -1.840046  8.148086    -0.119502    0.177407    0.232424  
     -1.872678 -0.249737  8.201292     0.087178   -0.174653   -0.051544  
     -1.867605 -0.305489 11.362756     0.031809   -0.065979    0.075666  
     -0.663743  5.030978  6.385622     0.026883    0.095410   -0.260634  
     -0.606524  1.961685  6.472553     0.033548   -0.112984   -0.276763  
     -0.567268  1.968216  3.341940    -0.197170   -0.182807    0.208670  
      0.730847 -1.935740  8.223856    -0.202404   -0.061862   -0.200631  
      0.756338 -1.942338 11.438888    -0.089713   -0.013917    0.198606  
      0.882123 -4.997057  8.303684    -0.205353    0.024337   -0.205556  
      2.090809  0.234289  3.396049     0.130777    0.101139    0.054938  
      4.928360  1.878161  6.465079    -0.075939   -0.002252    0.282267  
 
  33 f  =   23.417067 THz   147.133770 2PiTHz  781.109267 cm-1    96.845163 meV
             X         Y         Z           dx          dy          dz
      2.124835  0.228444  6.506617     0.017327    0.083940   -0.024999  
      0.324923 -4.154552  4.773083    -0.002151    0.005268   -0.010861  
      1.216448 -2.361878  4.804560     0.048748   -0.009797   -0.002474  
      0.258634 -1.981773  5.163292     0.028564    0.007603   -0.017175  
      1.429444 -2.439315  3.740089    -0.090307   -0.016623   -0.024974  
      1.955797 -2.677575  5.536787    -0.034953    0.014851    0.068091  
     -5.025865 -1.764611  9.717240    -0.099033    0.004352    0.000581  
     -4.204110 -3.378587  7.788823     0.018481    0.007349   -0.025179  
     -3.337605 -0.865251  7.872005     0.025808   -0.019220    0.062902  
     -1.756439  0.131940  9.791705     0.024832    0.096779    0.006106  
     -1.743834  1.344936  2.425766    -0.038363    0.124474    0.012370  
     -1.717384  1.122339  7.345692    -0.051653    0.016845    0.021574  
     -1.042630  1.896660  4.895063    -0.036646    0.010711   -0.010758  
     -0.787153  3.520998  6.967360    -0.046905   -0.027030   -0.058507  
     -0.739284 -1.338415  7.785064     0.022670    0.030415    0.025006  
     -0.526567 -1.044511 11.900521    -0.008595    0.006526   -0.042578  
     -4.466507  1.934636  9.652422     0.000021    0.002198    0.000909  
      0.725398 -3.493559  7.691168     0.028518   -0.015516   -0.074312  
      0.845778  5.570662  6.658857    -0.033903    0.093651   -0.067971  
      0.773244  1.101422  3.074898    -0.006511   -0.009262    0.011917  
      0.880396 -1.867291  9.832408    -0.001563   -0.022281    0.000980  
      0.879557  1.426713  6.692550     0.006709   -0.035743   -0.003255  
      1.478051 -4.920191  9.804119    -0.036757    0.016460    0.033792  
      1.927717 -1.148177  7.532018     0.024997   -0.041657    0.014120  
      1.949155 -0.513824  4.851019    -0.021128   -0.057400   -0.021655  
     -2.090220  1.056704 12.225170     0.101482    0.090635   -0.046492  
     -5.853069 -1.328206  7.240335    -0.027742   -0.128331    0.033368  
     -1.750047  5.954885  7.168937    -0.159973   -0.024444   -0.051903  
      3.384974  1.201572  3.381402     0.029046   -0.024471   -0.027359  
      3.695540  0.896815  6.612118    -0.033844    0.021527    0.016694  
      4.542883  3.391313  6.990624    -0.067946    0.027190    0.141373  
     -4.603408 -1.840046  8.148086     0.054447    0.204514   -0.154960  
     -1.872678 -0.249737  8.201292    -0.089242   -0.174410   -0.086353  
     -1.867605 -0.305489 11.362756    -0.061383   -0.331494    0.050214  
     -0.663743  5.030978  6.385622     0.342717   -0.127318    0.076706  
     -0.606524  1.961685  6.472553     0.085928    0.128568    0.032122  
     -0.567268  1.968216  3.341940    -0.009468   -0.188284   -0.073079  
      0.730847 -1.935740  8.223856    -0.075180    0.048452    0.066621  
      0.756338 -1.942338 11.438888     0.031708    0.273617   -0.047266  
      0.882123 -4.997057  8.303684    -0.187008   -0.016313    0.196852  
      2.090809  0.234289  3.396049     0.039421    0.253348    0.121314  
      4.928360  1.878161  6.465079     0.145077   -0.260411   -0.120987  
 
  34 f  =   23.307064 THz   146.442604 2PiTHz  777.439982 cm-1    96.390230 meV
             X         Y         Z           dx          dy          dz
      2.124835  0.228444  6.506617     0.032485   -0.020355    0.002438  
      0.324923 -4.154552  4.773083    -0.008919    0.011383   -0.000959  
      1.216448 -2.361878  4.804560     0.035709   -0.017717    0.043522  
      0.258634 -1.981773  5.163292    -0.026828   -0.018240   -0.087156  
      1.429444 -2.439315  3.740089    -0.071215    0.021246    0.004787  
      1.955797 -2.677575  5.536787     0.026976   -0.018964    0.012616  
     -5.025865 -1.764611  9.717240    -0.110538    0.033399    0.014261  
     -4.204110 -3.378587  7.788823    -0.057487   -0.000724    0.116795  
     -3.337605 -0.865251  7.872005    -0.008656    0.002691    0.057357  
     -1.756439  0.131940  9.791705     0.022861    0.030868    0.001938  
     -1.743834  1.344936  2.425766    -0.007697    0.045630   -0.009273  
     -1.717384  1.122339  7.345692     0.025442   -0.024403   -0.011874  
     -1.042630  1.896660  4.895063    -0.066998   -0.020756   -0.017599  
     -0.787153  3.520998  6.967360     0.017957   -0.042052   -0.165669  
     -0.739284 -1.338415  7.785064     0.017128    0.035511    0.067348  
     -0.526567 -1.044511 11.900521     0.011307    0.010058   -0.043649  
     -4.466507  1.934636  9.652422     0.006514    0.000262    0.003565  
      0.725398 -3.493559  7.691168     0.033861    0.022853    0.164529  
      0.845778  5.570662  6.658857    -0.016288    0.026264   -0.061327  
      0.773244  1.101422  3.074898     0.000008   -0.010950    0.016296  
      0.880396 -1.867291  9.832408     0.021962    0.018858    0.006555  
      0.879557  1.426713  6.692550    -0.021802   -0.001567   -0.024288  
      1.478051 -4.920191  9.804119     0.152651    0.025983   -0.068961  
      1.927717 -1.148177  7.532018     0.011955    0.031590    0.020923  
      1.949155 -0.513824  4.851019    -0.006469    0.023267    0.008026  
     -2.090220  1.056704 12.225170    -0.001542   -0.037063    0.022339  
     -5.853069 -1.328206  7.240335    -0.007153   -0.036170    0.020946  
     -1.750047  5.954885  7.168937    -0.010821    0.034551   -0.033079  
      3.384974  1.201572  3.381402    -0.001559   -0.014148    0.031776  
      3.695540  0.896815  6.612118    -0.004627   -0.004854   -0.032024  
      4.542883  3.391313  6.990624     0.044776   -0.019417   -0.127862  
     -4.603408 -1.840046  8.148086     0.038459   -0.071763   -0.326870  
     -1.872678 -0.249737  8.201292    -0.004337   -0.030551   -0.130267  
     -1.867605 -0.305489 11.362756    -0.073754    0.019568    0.133916  
     -0.663743  5.030978  6.385622     0.080361   -0.123599    0.312574  
     -0.606524  1.961685  6.472553    -0.007243    0.155830    0.238264  
     -0.567268  1.968216  3.341940    -0.033650    0.095835   -0.231523  
      0.730847 -1.935740  8.223856    -0.058266   -0.122839   -0.250274  
      0.756338 -1.942338 11.438888     0.058659   -0.078475    0.250828  
      0.882123 -4.997057  8.303684    -0.081141    0.056593   -0.303495  
      2.090809  0.234289  3.396049     0.060926   -0.023416   -0.013739  
      4.928360  1.878161  6.465079    -0.039947    0.054241    0.345582  
 
  35 f  =   23.204011 THz   145.795101 2PiTHz  774.002495 cm-1    95.964036 meV
             X         Y         Z           dx          dy          dz
      2.124835  0.228444  6.506617     0.037026   -0.045547    0.027310  
      0.324923 -4.154552  4.773083     0.004800    0.007208   -0.007143  
      1.216448 -2.361878  4.804560     0.000937    0.001782   -0.016449  
      0.258634 -1.981773  5.163292     0.010127   -0.017110    0.036157  
      1.429444 -2.439315  3.740089    -0.011828   -0.066929   -0.010076  
      1.955797 -2.677575  5.536787    -0.028369    0.002241    0.019927  
     -5.025865 -1.764611  9.717240    -0.019917   -0.005342   -0.012813  
     -4.204110 -3.378587  7.788823     0.047572    0.012174   -0.029614  
     -3.337605 -0.865251  7.872005     0.011632   -0.041483   -0.025097  
     -1.756439  0.131940  9.791705     0.022937   -0.092263   -0.018643  
     -1.743834  1.344936  2.425766     0.005763    0.013005   -0.030371  
     -1.717384  1.122339  7.345692     0.053579   -0.033837   -0.025056  
     -1.042630  1.896660  4.895063     0.036005    0.008082    0.010652  
     -0.787153  3.520998  6.967360    -0.023177    0.010283    0.031224  
     -0.739284 -1.338415  7.785064    -0.068422   -0.051381   -0.123045  
     -0.526567 -1.044511 11.900521     0.003938    0.051298    0.238809  
     -4.466507  1.934636  9.652422     0.008270    0.004316    0.002290  
      0.725398 -3.493559  7.691168    -0.004415    0.002609   -0.005763  
      0.845778  5.570662  6.658857    -0.013504    0.006436   -0.007871  
      0.773244  1.101422  3.074898    -0.010952   -0.012408   -0.023161  
      0.880396 -1.867291  9.832408    -0.059801    0.000567    0.004699  
      0.879557  1.426713  6.692550    -0.010911    0.019892    0.010038  
      1.478051 -4.920191  9.804119     0.106015    0.003774   -0.037962  
      1.927717 -1.148177  7.532018    -0.039457    0.038720   -0.049560  
      1.949155 -0.513824  4.851019    -0.022976   -0.030098   -0.005374  
     -2.090220  1.056704 12.225170     0.073351    0.005744    0.056944  
     -5.853069 -1.328206  7.240335    -0.022776   -0.043076    0.045032  
     -1.750047  5.954885  7.168937    -0.119985   -0.041084   -0.028366  
      3.384974  1.201572  3.381402     0.029784   -0.015898    0.008910  
      3.695540  0.896815  6.612118     0.002755   -0.001952   -0.010806  
      4.542883  3.391313  6.990624    -0.000307   -0.039531   -0.038076  
     -4.603408 -1.840046  8.148086    -0.121246    0.069712   -0.045810  
     -1.872678 -0.249737  8.201292    -0.079243    0.210250    0.194144  
     -1.867605 -0.305489 11.362756    -0.390710    0.095186   -0.250013  
     -0.663743  5.030978  6.385622     0.251068    0.017422   -0.043765  
     -0.606524  1.961685  6.472553    -0.065915   -0.045840   -0.028803  
     -0.567268  1.968216  3.341940    -0.062941   -0.056699    0.043976  
      0.730847 -1.935740  8.223856     0.202409   -0.041701    0.161844  
      0.756338 -1.942338 11.438888     0.356597   -0.209727   -0.159634  
      0.882123 -4.997057  8.303684    -0.178996   -0.059115   -0.107775  
      2.090809  0.234289  3.396049     0.124324    0.176298    0.086177  
      4.928360  1.878161  6.465079    -0.054245    0.084417    0.170820  
 
  36 f  =   22.930844 THz   144.078742 2PiTHz  764.890625 cm-1    94.834308 meV
             X         Y         Z           dx          dy          dz
      2.124835  0.228444  6.506617    -0.079402    0.156182   -0.046495  
      0.324923 -4.154552  4.773083     0.002609   -0.008121    0.005709  
      1.216448 -2.361878  4.804560     0.011240   -0.008405   -0.000438  
      0.258634 -1.981773  5.163292     0.013699    0.020145   -0.009476  
      1.429444 -2.439315  3.740089    -0.014832    0.045376   -0.007185  
      1.955797 -2.677575  5.536787    -0.005116    0.002828    0.015066  
     -5.025865 -1.764611  9.717240     0.020868    0.011593   -0.013180  
     -4.204110 -3.378587  7.788823     0.013021    0.002733    0.018019  
     -3.337605 -0.865251  7.872005    -0.050888    0.064262   -0.064901  
     -1.756439  0.131940  9.791705    -0.036294   -0.032542   -0.008241  
     -1.743834  1.344936  2.425766     0.008352   -0.065910    0.021877  
     -1.717384  1.122339  7.345692    -0.176103    0.064918   -0.004879  
     -1.042630  1.896660  4.895063    -0.044607   -0.007926    0.000678  
     -0.787153  3.520998  6.967360    -0.024618   -0.018460   -0.007902  
     -0.739284 -1.338415  7.785064     0.081582    0.035066    0.108025  
     -0.526567 -1.044511 11.900521    -0.006744   -0.018187    0.093316  
     -4.466507  1.934636  9.652422    -0.004694   -0.001924   -0.000757  
      0.725398 -3.493559  7.691168     0.021643   -0.009987   -0.044930  
      0.845778  5.570662  6.658857    -0.000255   -0.021845    0.007303  
      0.773244  1.101422  3.074898    -0.000778   -0.004676    0.012545  
      0.880396 -1.867291  9.832408     0.008301   -0.004891    0.016545  
      0.879557  1.426713  6.692550     0.038463   -0.064418   -0.016122  
      1.478051 -4.920191  9.804119    -0.062906   -0.003432    0.008522  
      1.927717 -1.148177  7.532018     0.073047   -0.099789    0.064197  
      1.949155 -0.513824  4.851019     0.012213   -0.017407   -0.015356  
     -2.090220  1.056704 12.225170    -0.034851   -0.012884    0.020341  
     -5.853069 -1.328206  7.240335    -0.019339   -0.162796    0.028586  
     -1.750047  5.954885  7.168937     0.022912    0.013636    0.008971  
      3.384974  1.201572  3.381402    -0.015300    0.007944   -0.006978  
      3.695540  0.896815  6.612118     0.004638   -0.017102    0.014640  
      4.542883  3.391313  6.990624    -0.038339   -0.001092    0.009837  
     -4.603408 -1.840046  8.148086    -0.356043   -0.059484   -0.156966  
     -1.872678 -0.249737  8.201292     0.376418   -0.188119    0.149237  
     -1.867605 -0.305489 11.362756    -0.139239    0.168441   -0.115869  
     -0.663743  5.030978  6.385622    -0.007462   -0.012678    0.061195  
     -0.606524  1.961685  6.472553     0.186865    0.072225   -0.063014  
     -0.567268  1.968216  3.341940     0.112503    0.024888    0.033393  
      0.730847 -1.935740  8.223856    -0.316422    0.145838   -0.085400  
      0.756338 -1.942338 11.438888     0.365268    0.014708    0.123676  
      0.882123 -4.997057  8.303684     0.130318   -0.075503    0.057680  
      2.090809  0.234289  3.396049    -0.091202   -0.018074   -0.017157  
      4.928360  1.878161  6.465079    -0.031164    0.038743   -0.132950  
 
  37 f  =   22.763930 THz   143.029988 2PiTHz  759.322959 cm-1    94.144006 meV
             X         Y         Z           dx          dy          dz
      2.124835  0.228444  6.506617    -0.016990   -0.063303    0.003755  
      0.324923 -4.154552  4.773083    -0.003505   -0.008492    0.013499  
      1.216448 -2.361878  4.804560    -0.012951    0.005513   -0.003789  
      0.258634 -1.981773  5.163292    -0.005304    0.005969    0.000069  
      1.429444 -2.439315  3.740089     0.052091    0.076886    0.006255  
      1.955797 -2.677575  5.536787     0.015463    0.002714   -0.024238  
     -5.025865 -1.764611  9.717240    -0.119883   -0.011385    0.008201  
     -4.204110 -3.378587  7.788823     0.005627    0.019811   -0.008501  
     -3.337605 -0.865251  7.872005     0.009171   -0.037075    0.101720  
     -1.756439  0.131940  9.791705     0.054954    0.081351   -0.002585  
     -1.743834  1.344936  2.425766     0.031585   -0.097350   -0.029406  
     -1.717384  1.122339  7.345692    -0.015941    0.043891    0.068080  
     -1.042630  1.896660  4.895063     0.135564    0.022632    0.029650  
     -0.787153  3.520998  6.967360    -0.025795    0.034055    0.077257  
     -0.739284 -1.338415  7.785064     0.015437    0.025680    0.026936  
     -0.526567 -1.044511 11.900521     0.022886    0.022792    0.023582  
     -4.466507  1.934636  9.652422    -0.009124   -0.008687   -0.001904  
      0.725398 -3.493559  7.691168    -0.014989   -0.010296   -0.033489  
      0.845778  5.570662  6.658857    -0.011247    0.018271   -0.075924  
      0.773244  1.101422  3.074898     0.030780    0.002140   -0.078212  
      0.880396 -1.867291  9.832408    -0.014427    0.010148    0.002638  
      0.879557  1.426713  6.692550     0.004218    0.024457    0.033506  
      1.478051 -4.920191  9.804119    -0.051629   -0.017173    0.016401  
      1.927717 -1.148177  7.532018    -0.015500    0.017831   -0.010457  
      1.949155 -0.513824  4.851019    -0.007152    0.042597    0.024913  
     -2.090220  1.056704 12.225170     0.002593    0.033851   -0.011741  
     -5.853069 -1.328206  7.240335    -0.022328   -0.034706    0.046095  
     -1.750047  5.954885  7.168937     0.075972    0.023134    0.012145  
      3.384974  1.201572  3.381402    -0.026924    0.040152    0.000541  
      3.695540  0.896815  6.612118     0.019822   -0.005547    0.010791  
      4.542883  3.391313  6.990624     0.005169   -0.009613   -0.015704  
     -4.603408 -1.840046  8.148086     0.174984    0.114684   -0.284044  
     -1.872678 -0.249737  8.201292    -0.182033   -0.176644   -0.127268  
     -1.867605 -0.305489 11.362756    -0.204894   -0.096748    0.113086  
     -0.663743  5.030978  6.385622     0.069270    0.273403    0.303687  
     -0.606524  1.961685  6.472553    -0.015619   -0.115270   -0.334237  
     -0.567268  1.968216  3.341940    -0.155625    0.103369    0.309660  
      0.730847 -1.935740  8.223856     0.018351    0.041769   -0.008938  
      0.756338 -1.942338 11.438888     0.089020   -0.076580    0.008196  
      0.882123 -4.997057  8.303684     0.080044   -0.026299    0.073112  
      2.090809  0.234289  3.396049     0.122949   -0.288574   -0.108148  
      4.928360  1.878161  6.465079    -0.048891    0.108584   -0.111213  
 
  38 f  =   22.658876 THz   142.369915 2PiTHz  755.818740 cm-1    93.709538 meV
             X         Y         Z           dx          dy          dz
      2.124835  0.228444  6.506617     0.005372    0.048379   -0.028423  
      0.324923 -4.154552  4.773083    -0.000517   -0.002617    0.001028  
      1.216448 -2.361878  4.804560     0.021321   -0.003092   -0.008012  
      0.258634 -1.981773  5.163292     0.012982    0.002886   -0.010534  
      1.429444 -2.439315  3.740089    -0.024507    0.024692   -0.010970  
      1.955797 -2.677575  5.536787    -0.013570   -0.000652    0.021279  
     -5.025865 -1.764611  9.717240     0.003635    0.019860    0.019243  
     -4.204110 -3.378587  7.788823    -0.035662   -0.025468    0.097120  
     -3.337605 -0.865251  7.872005    -0.031418    0.068780   -0.052023  
     -1.756439  0.131940  9.791705    -0.035166   -0.010163   -0.001160  
     -1.743834  1.344936  2.425766    -0.021489    0.114798   -0.022794  
     -1.717384  1.122339  7.345692    -0.031969    0.003082   -0.004906  
     -1.042630  1.896660  4.895063     0.039334   -0.020317   -0.012809  
     -0.787153  3.520998  6.967360     0.004496    0.016555    0.007118  
     -0.739284 -1.338415  7.785064     0.014710   -0.007355    0.007326  
     -0.526567 -1.044511 11.900521    -0.013886   -0.001190    0.018821  
     -4.466507  1.934636  9.652422    -0.002347   -0.002038   -0.001784  
      0.725398 -3.493559  7.691168     0.026470   -0.007015   -0.112852  
      0.845778  5.570662  6.658857     0.007618   -0.019155    0.003772  
      0.773244  1.101422  3.074898    -0.004557   -0.010494   -0.091741  
      0.880396 -1.867291  9.832408     0.002547   -0.028507   -0.007402  
      0.879557  1.426713  6.692550     0.010017   -0.005832   -0.015453  
      1.478051 -4.920191  9.804119     0.048932    0.036743    0.009742  
      1.927717 -1.148177  7.532018     0.018992   -0.064512    0.007047  
      1.949155 -0.513824  4.851019    -0.056196    0.002742    0.017721  
     -2.090220  1.056704 12.225170     0.046926    0.015704   -0.019752  
     -5.853069 -1.328206  7.240335    -0.009599    0.077667   -0.000677  
     -1.750047  5.954885  7.168937     0.018441   -0.005167   -0.013040  
      3.384974  1.201572  3.381402     0.004990    0.017238   -0.003180  
      3.695540  0.896815  6.612118     0.000113    0.038052   -0.007531  
      4.542883  3.391313  6.990624    -0.049940   -0.001879    0.063150  
     -4.603408 -1.840046  8.148086     0.000177   -0.295248    0.011720  
     -1.872678 -0.249737  8.201292     0.199704    0.005589    0.049054  
     -1.867605 -0.305489 11.362756     0.058210   -0.005992   -0.045399  
     -0.663743  5.030978  6.385622    -0.098798    0.078734    0.052221  
     -0.606524  1.961685  6.472553     0.005976   -0.039478    0.019999  
     -0.567268  1.968216  3.341940    -0.384510    0.301671   -0.113421  
      0.730847 -1.935740  8.223856    -0.103299    0.174892    0.166107  
      0.756338 -1.942338 11.438888    -0.047943    0.093499   -0.170532  
      0.882123 -4.997057  8.303684    -0.218921   -0.199577    0.019844  
      2.090809  0.234289  3.396049     0.443423   -0.134837   -0.003856  
      4.928360  1.878161  6.465079     0.169289   -0.184306    0.134349  
 
  39 f  =   22.575955 THz   141.848910 2PiTHz  753.052807 cm-1    93.366606 meV
             X         Y         Z           dx          dy          dz
      2.124835  0.228444  6.506617     0.018200    0.106380   -0.056467  
      0.324923 -4.154552  4.773083     0.000456    0.001815    0.006938  
      1.216448 -2.361878  4.804560     0.017116    0.005346   -0.010167  
      0.258634 -1.981773  5.163292    -0.000733   -0.016669   -0.010413  
      1.429444 -2.439315  3.740089    -0.020722   -0.014280   -0.007704  
      1.955797 -2.677575  5.536787    -0.016899   -0.021819    0.010593  
     -5.025865 -1.764611  9.717240    -0.028017    0.014228    0.021239  
     -4.204110 -3.378587  7.788823     0.016675   -0.004969   -0.052176  
     -3.337605 -0.865251  7.872005     0.017206   -0.017304    0.032864  
     -1.756439  0.131940  9.791705     0.000436   -0.027440    0.012428  
     -1.743834  1.344936  2.425766     0.004658    0.069034   -0.017748  
     -1.717384  1.122339  7.345692    -0.177545    0.047425    0.012719  
     -1.042630  1.896660  4.895063     0.005758   -0.018197   -0.015594  
     -0.787153  3.520998  6.967360     0.026607   -0.030572   -0.109280  
     -0.739284 -1.338415  7.785064     0.017119    0.025535   -0.052487  
     -0.526567 -1.044511 11.900521    -0.027050    0.003073    0.078039  
     -4.466507  1.934636  9.652422     0.002570    0.001532   -0.000257  
      0.725398 -3.493559  7.691168    -0.003438    0.006114   -0.015449  
      0.845778  5.570662  6.658857     0.006424   -0.046715    0.047613  
      0.773244  1.101422  3.074898     0.008979    0.024202   -0.003315  
      0.880396 -1.867291  9.832408    -0.003177   -0.007756   -0.015588  
      0.879557  1.426713  6.692550    -0.016135   -0.056860    0.003409  
      1.478051 -4.920191  9.804119     0.051943    0.016366   -0.018783  
      1.927717 -1.148177  7.532018     0.015124   -0.070390    0.027545  
      1.949155 -0.513824  4.851019     0.006545    0.013978    0.023102  
     -2.090220  1.056704 12.225170    -0.067307   -0.076479    0.025171  
     -5.853069 -1.328206  7.240335    -0.004915    0.072939    0.017915  
     -1.750047  5.954885  7.168937     0.048577    0.028496   -0.021740  
      3.384974  1.201572  3.381402    -0.014527    0.006558    0.007126  
      3.695540  0.896815  6.612118    -0.007100    0.004447   -0.017368  
      4.542883  3.391313  6.990624     0.012831   -0.012521    0.009709  
     -4.603408 -1.840046  8.148086     0.267856    0.171463    0.020327  
     -1.872678 -0.249737  8.201292    -0.225687   -0.311287    0.212844  
     -1.867605 -0.305489 11.362756     0.080972    0.277814   -0.079571  
     -0.663743  5.030978  6.385622    -0.172147   -0.236999    0.077816  
     -0.606524  1.961685  6.472553     0.218754    0.371187   -0.146518  
     -0.567268  1.968216  3.341940    -0.079647   -0.122735    0.045748  
      0.730847 -1.935740  8.223856    -0.021766    0.003703    0.193916  
      0.756338 -1.942338 11.438888    -0.050571   -0.081807   -0.235632  
      0.882123 -4.997057  8.303684     0.085912   -0.068287   -0.155748  
      2.090809  0.234289  3.396049    -0.031457   -0.035499   -0.003844  
      4.928360  1.878161  6.465079    -0.007671   -0.032626    0.146356  
 
  40 f  =   22.373368 THz   140.576016 2PiTHz  746.295222 cm-1    92.528773 meV
             X         Y         Z           dx          dy          dz
      2.124835  0.228444  6.506617     0.283940   -0.063100   -0.037444  
      0.324923 -4.154552  4.773083    -0.004027    0.016992   -0.003538  
      1.216448 -2.361878  4.804560     0.019977    0.023209    0.008482  
      0.258634 -1.981773  5.163292    -0.029286   -0.058498   -0.023869  
      1.429444 -2.439315  3.740089    -0.042190   -0.081956    0.002854  
      1.955797 -2.677575  5.536787    -0.005078   -0.041567   -0.003966  
     -5.025865 -1.764611  9.717240     0.007481    0.025950    0.000075  
     -4.204110 -3.378587  7.788823     0.005346    0.019346   -0.009376  
     -3.337605 -0.865251  7.872005    -0.022311   -0.019233   -0.032747  
     -1.756439  0.131940  9.791705    -0.041471   -0.075000    0.001005  
     -1.743834  1.344936  2.425766     0.033844   -0.114298   -0.032232  
     -1.717384  1.122339  7.345692     0.021858   -0.008181   -0.030439  
     -1.042630  1.896660  4.895063     0.104438   -0.023876    0.038170  
     -0.787153  3.520998  6.967360     0.073311   -0.025283   -0.085672  
     -0.739284 -1.338415  7.785064    -0.013254   -0.013459   -0.062428  
     -0.526567 -1.044511 11.900521     0.001016   -0.047312   -0.045464  
     -4.466507  1.934636  9.652422     0.011671    0.008065    0.002089  
      0.725398 -3.493559  7.691168     0.021207    0.009929    0.085718  
      0.845778  5.570662  6.658857    -0.004652   -0.013180    0.035849  
      0.773244  1.101422  3.074898     0.013915   -0.027321   -0.060149  
      0.880396 -1.867291  9.832408     0.001932    0.001059    0.018302  
      0.879557  1.426713  6.692550    -0.079059    0.083425    0.043426  
      1.478051 -4.920191  9.804119     0.048303   -0.002981   -0.006189  
      1.927717 -1.148177  7.532018    -0.025419    0.039845    0.004552  
      1.949155 -0.513824  4.851019    -0.015725    0.050783    0.055259  
     -2.090220  1.056704 12.225170     0.073223    0.040934    0.016929  
     -5.853069 -1.328206  7.240335    -0.012402   -0.111823   -0.001350  
     -1.750047  5.954885  7.168937     0.018105    0.030716   -0.022083  
      3.384974  1.201572  3.381402     0.021147   -0.012822   -0.013804  
      3.695540  0.896815  6.612118    -0.097964   -0.010346    0.001256  
      4.542883  3.391313  6.990624    -0.013940    0.032050    0.052157  
     -4.603408 -1.840046  8.148086    -0.122411   -0.032773   -0.116788  
     -1.872678 -0.249737  8.201292    -0.003421    0.085111    0.251243  
     -1.867605 -0.305489 11.362756     0.222122   -0.084558   -0.257408  
     -0.663743  5.030978  6.385622    -0.134833   -0.168681    0.111121  
     -0.606524  1.961685  6.472553    -0.142391    0.214493   -0.162257  
     -0.567268  1.968216  3.341940     0.001411    0.142309    0.259233  
      0.730847 -1.935740  8.223856     0.075729   -0.190117   -0.100134  
      0.756338 -1.942338 11.438888     0.019661    0.217912    0.135967  
      0.882123 -4.997057  8.303684    -0.181158    0.212766    0.086064  
      2.090809  0.234289  3.396049     0.111202   -0.044868    0.004306  
      4.928360  1.878161  6.465079    -0.208199   -0.133494   -0.134134  
 
  41 f  =   22.171428 THz   139.307193 2PiTHz  739.559245 cm-1    91.693619 meV
             X         Y         Z           dx          dy          dz
      2.124835  0.228444  6.506617    -0.360477   -0.054782   -0.035514  
      0.324923 -4.154552  4.773083    -0.001081    0.006448    0.001792  
      1.216448 -2.361878  4.804560     0.006742    0.031065    0.012676  
      0.258634 -1.981773  5.163292    -0.027923   -0.036488   -0.016922  
      1.429444 -2.439315  3.740089    -0.020708   -0.055639    0.005658  
      1.955797 -2.677575  5.536787     0.001395   -0.037965   -0.014470  
     -5.025865 -1.764611  9.717240    -0.007650   -0.008273    0.023789  
     -4.204110 -3.378587  7.788823     0.017252   -0.015932    0.008833  
     -3.337605 -0.865251  7.872005    -0.003265    0.010441   -0.038456  
     -1.756439  0.131940  9.791705    -0.016022   -0.035420   -0.011275  
     -1.743834  1.344936  2.425766    -0.031257    0.093875    0.030500  
     -1.717384  1.122339  7.345692    -0.122729    0.017536   -0.011313  
     -1.042630  1.896660  4.895063    -0.044565   -0.002203   -0.031287  
     -0.787153  3.520998  6.967360    -0.041549    0.030267    0.019773  
     -0.739284 -1.338415  7.785064     0.004075   -0.004873   -0.032993  
     -0.526567 -1.044511 11.900521     0.025763    0.031241    0.029350  
     -4.466507  1.934636  9.652422     0.003864    0.003380    0.002020  
      0.725398 -3.493559  7.691168     0.014650    0.055665    0.095932  
      0.845778  5.570662  6.658857    -0.029270    0.011867    0.019641  
      0.773244  1.101422  3.074898     0.005492    0.033201   -0.003954  
      0.880396 -1.867291  9.832408     0.022704    0.031696   -0.021005  
      0.879557  1.426713  6.692550     0.046116   -0.086486   -0.029223  
      1.478051 -4.920191  9.804119    -0.113775   -0.071603    0.056972  
      1.927717 -1.148177  7.532018    -0.022760    0.013350    0.032807  
      1.949155 -0.513824  4.851019     0.040452    0.079732    0.076614  
     -2.090220  1.056704 12.225170     0.116157    0.054736    0.007849  
     -5.853069 -1.328206  7.240335     0.012314    0.049406   -0.018929  
     -1.750047  5.954885  7.168937     0.038702   -0.000227   -0.010436  
      3.384974  1.201572  3.381402     0.005465   -0.011584    0.003460  
      3.695540  0.896815  6.612118     0.150138    0.016894    0.020305  
      4.542883  3.391313  6.990624     0.002414   -0.014410   -0.066151  
     -4.603408 -1.840046  8.148086     0.031218    0.000123    0.022418  
     -1.872678 -0.249737  8.201292    -0.039064   -0.032363    0.258677  
     -1.867605 -0.305489 11.362756     0.011788   -0.201815   -0.307498  
     -0.663743  5.030978  6.385622     0.010919    0.077926    0.017280  
     -0.606524  1.961685  6.472553     0.230749    0.000680   -0.003092  
     -0.567268  1.968216  3.341940    -0.171826   -0.039596   -0.147162  
      0.730847 -1.935740  8.223856     0.061527   -0.189438   -0.164988  
      0.756338 -1.942338 11.438888    -0.066221   -0.122064    0.113633  
      0.882123 -4.997057  8.303684    -0.080940    0.314758    0.162427  
      2.090809  0.234289  3.396049    -0.001893   -0.126752   -0.023368  
      4.928360  1.878161  6.465079     0.323909    0.177157   -0.009916  
 
  42 f  =   22.116338 THz   138.961050 2PiTHz  737.721629 cm-1    91.465784 meV
             X         Y         Z           dx          dy          dz
      2.124835  0.228444  6.506617     0.097780    0.377101    0.004412  
      0.324923 -4.154552  4.773083     0.002761   -0.036553    0.055298  
      1.216448 -2.361878  4.804560    -0.053947   -0.090558   -0.039807  
      0.258634 -1.981773  5.163292     0.056096    0.107537    0.041031  
      1.429444 -2.439315  3.740089     0.179375    0.348736   -0.006424  
      1.955797 -2.677575  5.536787     0.014683    0.077811   -0.005879  
     -5.025865 -1.764611  9.717240    -0.018789   -0.024686    0.004005  
     -4.204110 -3.378587  7.788823    -0.036618   -0.005894    0.028593  
     -3.337605 -0.865251  7.872005     0.014098   -0.001491    0.005954  
     -1.756439  0.131940  9.791705    -0.003495   -0.020285   -0.015614  
     -1.743834  1.344936  2.425766    -0.004411    0.029063   -0.004831  
     -1.717384  1.122339  7.345692    -0.015722   -0.012514    0.002512  
     -1.042630  1.896660  4.895063    -0.070263    0.018242   -0.013955  
     -0.787153  3.520998  6.967360    -0.046893    0.024363    0.068340  
     -0.739284 -1.338415  7.785064    -0.016115    0.007385   -0.055076  
     -0.526567 -1.044511 11.900521    -0.009952    0.003988    0.042662  
     -4.466507  1.934636  9.652422    -0.025726   -0.021217   -0.008532  
      0.725398 -3.493559  7.691168     0.047740    0.036617    0.113602  
      0.845778  5.570662  6.658857     0.008801   -0.002427    0.003005  
      0.773244  1.101422  3.074898     0.012522   -0.008977    0.060147  
      0.880396 -1.867291  9.832408     0.004413    0.004128    0.000097  
      0.879557  1.426713  6.692550     0.057957   -0.083475   -0.026020  
      1.478051 -4.920191  9.804119     0.096644    0.006013   -0.008284  
      1.927717 -1.148177  7.532018     0.064241   -0.130092    0.088143  
      1.949155 -0.513824  4.851019    -0.031327   -0.138051   -0.197534  
     -2.090220  1.056704 12.225170     0.050954    0.000600    0.025744  
     -5.853069 -1.328206  7.240335    -0.014342   -0.014869    0.020766  
     -1.750047  5.954885  7.168937     0.095529    0.006045    0.075093  
      3.384974  1.201572  3.381402    -0.012083   -0.035701    0.019666  
      3.695540  0.896815  6.612118    -0.080639   -0.005740   -0.026631  
      4.542883  3.391313  6.990624    -0.014837    0.005569    0.074508  
     -4.603408 -1.840046  8.148086     0.043365   -0.005532   -0.052028  
     -1.872678 -0.249737  8.201292    -0.055356    0.080161    0.053510  
     -1.867605 -0.305489 11.362756    -0.014635   -0.080913   -0.101226  
     -0.663743  5.030978  6.385622    -0.054798    0.230776    0.070113  
     -0.606524  1.961685  6.472553     0.104822   -0.183593    0.055043  
     -0.567268  1.968216  3.341940     0.104463   -0.010037   -0.079736  
      0.730847 -1.935740  8.223856    -0.055536   -0.290344    0.136790  
      0.756338 -1.942338 11.438888     0.022280    0.109440   -0.151495  
      0.882123 -4.997057  8.303684    -0.060390    0.249976   -0.100827  
      2.090809  0.234289  3.396049    -0.091212   -0.097086   -0.125024  
      4.928360  1.878161  6.465079    -0.126148   -0.189599    0.062433  
 
  43 f  =   21.868423 THz   137.403352 2PiTHz  729.452064 cm-1    90.440489 meV
             X         Y         Z           dx          dy          dz
      2.124835  0.228444  6.506617     0.068709    0.180749   -0.315709  
      0.324923 -4.154552  4.773083    -0.007862    0.074132   -0.028521  
      1.216448 -2.361878  4.804560     0.073642    0.156720   -0.004462  
      0.258634 -1.981773  5.163292    -0.102359   -0.263051   -0.003984  
      1.429444 -2.439315  3.740089    -0.201779   -0.442705   -0.018306  
      1.955797 -2.677575  5.536787    -0.094292   -0.218434   -0.000803  
     -5.025865 -1.764611  9.717240    -0.009313   -0.018308    0.001096  
     -4.204110 -3.378587  7.788823    -0.025263   -0.002548    0.020741  
     -3.337605 -0.865251  7.872005     0.015862    0.004799    0.006221  
     -1.756439  0.131940  9.791705     0.017645    0.017949   -0.018132  
     -1.743834  1.344936  2.425766    -0.003692    0.008819    0.005767  
     -1.717384  1.122339  7.345692     0.055370   -0.027170    0.010715  
     -1.042630  1.896660  4.895063    -0.008789    0.012832    0.001094  
     -0.787153  3.520998  6.967360     0.006606    0.019334    0.031876  
     -0.739284 -1.338415  7.785064     0.004622    0.040237    0.013447  
     -0.526567 -1.044511 11.900521    -0.012197    0.009661    0.042979  
     -4.466507  1.934636  9.652422     0.051351    0.039062    0.006858  
      0.725398 -3.493559  7.691168     0.034795   -0.005106    0.055098  
      0.845778  5.570662  6.658857     0.000086   -0.004286   -0.013801  
      0.773244  1.101422  3.074898     0.025515    0.012030   -0.021761  
      0.880396 -1.867291  9.832408     0.010846    0.012758    0.000392  
      0.879557  1.426713  6.692550    -0.005075    0.007807    0.009934  
      1.478051 -4.920191  9.804119    -0.010087   -0.007402   -0.009395  
      1.927717 -1.148177  7.532018     0.085228   -0.159207    0.128913  
      1.949155 -0.513824  4.851019     0.077275    0.231814    0.239756  
     -2.090220  1.056704 12.225170    -0.022384   -0.011476    0.020491  
     -5.853069 -1.328206  7.240335    -0.000707    0.014536    0.019487  
     -1.750047  5.954885  7.168937    -0.014151    0.038466   -0.000546  
      3.384974  1.201572  3.381402    -0.020012    0.019981   -0.005743  
      3.695540  0.896815  6.612118    -0.016181    0.010394    0.008192  
      4.542883  3.391313  6.990624    -0.024522   -0.002403    0.058296  
     -4.603408 -1.840046  8.148086     0.024314   -0.034232    0.009236  
     -1.872678 -0.249737  8.201292     0.018122    0.050791   -0.110055  
     -1.867605 -0.305489 11.362756    -0.094334   -0.001256    0.062012  
     -0.663743  5.030978  6.385622     0.057943    0.098609   -0.021504  
     -0.606524  1.961685  6.472553    -0.043304   -0.139699    0.047189  
     -0.567268  1.968216  3.341940     0.017755    0.028746   -0.026592  
      0.730847 -1.935740  8.223856    -0.158258   -0.185171    0.141172  
      0.756338 -1.942338 11.438888     0.041013    0.024174   -0.167199  
      0.882123 -4.997057  8.303684     0.126056    0.146418   -0.073279  
      2.090809  0.234289  3.396049    -0.095252   -0.120522    0.029146  
      4.928360  1.878161  6.465079    -0.034829   -0.092099   -0.013495  
 
  44 f  =   20.059797 THz   126.039421 2PiTHz  669.122800 cm-1    82.960617 meV
             X         Y         Z           dx          dy          dz
      2.124835  0.228444  6.506617     0.160735   -0.100731   -0.158811  
      0.324923 -4.154552  4.773083     0.002096   -0.051253    0.067465  
      1.216448 -2.361878  4.804560    -0.008633   -0.037200   -0.030116  
      0.258634 -1.981773  5.163292     0.045108    0.109102   -0.023392  
      1.429444 -2.439315  3.740089     0.137096    0.344990   -0.014616  
      1.955797 -2.677575  5.536787     0.021918    0.047337   -0.012459  
     -5.025865 -1.764611  9.717240     0.004419    0.050107    0.071607  
     -4.204110 -3.378587  7.788823     0.059604   -0.059270   -0.053303  
     -3.337605 -0.865251  7.872005    -0.002374    0.062519   -0.043955  
     -1.756439  0.131940  9.791705     0.010008    0.031958   -0.013147  
     -1.743834  1.344936  2.425766    -0.011824    0.094367   -0.021824  
     -1.717384  1.122339  7.345692     0.095554   -0.014693   -0.005688  
     -1.042630  1.896660  4.895063     0.137379   -0.012355   -0.002187  
     -0.787153  3.520998  6.967360     0.053098    0.004976   -0.102235  
     -0.739284 -1.338415  7.785064     0.063222    0.025627    0.064484  
     -0.526567 -1.044511 11.900521     0.017686    0.057734    0.084179  
     -4.466507  1.934636  9.652422    -0.033491   -0.027926   -0.012416  
      0.725398 -3.493559  7.691168     0.008026    0.032658    0.066605  
      0.845778  5.570662  6.658857    -0.081252    0.026722   -0.036921  
      0.773244  1.101422  3.074898    -0.030780    0.083688   -0.040236  
      0.880396 -1.867291  9.832408     0.020661    0.036637   -0.044562  
      0.879557  1.426713  6.692550    -0.115070    0.141408    0.038200  
      1.478051 -4.920191  9.804119    -0.117220   -0.038435    0.063331  
      1.927717 -1.148177  7.532018    -0.010942   -0.101375    0.105586  
      1.949155 -0.513824  4.851019    -0.011923   -0.041436    0.110931  
     -2.090220  1.056704 12.225170    -0.007897    0.017762    0.012524  
     -5.853069 -1.328206  7.240335     0.006745    0.135951   -0.026131  
     -1.750047  5.954885  7.168937    -0.008398   -0.034667   -0.134562  
      3.384974  1.201572  3.381402     0.012775    0.044059   -0.020225  
      3.695540  0.896815  6.612118     0.061158    0.073595   -0.018814  
      4.542883  3.391313  6.990624    -0.014079   -0.070648    0.002805  
     -4.603408 -1.840046  8.148086    -0.036121   -0.094888    0.148824  
     -1.872678 -0.249737  8.201292     0.158491    0.003235   -0.088280  
     -1.867605 -0.305489 11.362756    -0.166205   -0.063624    0.017208  
     -0.663743  5.030978  6.385622     0.151407   -0.210503   -0.019069  
     -0.606524  1.961685  6.472553    -0.261964    0.188528   -0.020220  
     -0.567268  1.968216  3.341940    -0.182155   -0.041130    0.055024  
      0.730847 -1.935740  8.223856    -0.148128   -0.119700    0.000791  
      0.756338 -1.942338 11.438888     0.005653   -0.137996   -0.124654  
      0.882123 -4.997057  8.303684     0.180775    0.195213    0.039529  
      2.090809  0.234289  3.396049    -0.116659   -0.099891    0.120802  
      4.928360  1.878161  6.465079     0.115600   -0.018279   -0.015474  
 
  45 f  =   19.931614 THz   125.234026 2PiTHz  664.847088 cm-1    82.430496 meV
             X         Y         Z           dx          dy          dz
      2.124835  0.228444  6.506617    -0.032665   -0.082145    0.077554  
      0.324923 -4.154552  4.773083     0.019222   -0.032277   -0.048455  
      1.216448 -2.361878  4.804560    -0.033401   -0.024680    0.037806  
      0.258634 -1.981773  5.163292     0.056000    0.173590    0.014093  
      1.429444 -2.439315  3.740089    -0.035455   -0.115995    0.021429  
      1.955797 -2.677575  5.536787     0.064590    0.122147   -0.005356  
     -5.025865 -1.764611  9.717240    -0.032442    0.040951   -0.065925  
     -4.204110 -3.378587  7.788823    -0.105708   -0.023690    0.106898  
     -3.337605 -0.865251  7.872005    -0.109048    0.008753   -0.033597  
     -1.756439  0.131940  9.791705     0.025671   -0.005880    0.096344  
     -1.743834  1.344936  2.425766     0.071870    0.018614    0.066910  
     -1.717384  1.122339  7.345692    -0.103549    0.086324    0.005444  
     -1.042630  1.896660  4.895063     0.014571   -0.030013   -0.070400  
     -0.787153  3.520998  6.967360    -0.082380    0.012063    0.149680  
     -0.739284 -1.338415  7.785064     0.048998   -0.040868   -0.028629  
     -0.526567 -1.044511 11.900521    -0.111322    0.010596   -0.030267  
     -4.466507  1.934636  9.652422    -0.011220   -0.005748    0.009765  
      0.725398 -3.493559  7.691168    -0.059576    0.004973    0.172720  
      0.845778  5.570662  6.658857     0.051537    0.050562   -0.006757  
      0.773244  1.101422  3.074898    -0.109212    0.030755   -0.040848  
      0.880396 -1.867291  9.832408    -0.028292   -0.012900   -0.067487  
      0.879557  1.426713  6.692550     0.053887   -0.043872    0.024886  
      1.478051 -4.920191  9.804119    -0.051180    0.021033   -0.068743  
      1.927717 -1.148177  7.532018    -0.094331    0.109594   -0.038091  
      1.949155 -0.513824  4.851019    -0.005704   -0.059497    0.084099  
     -2.090220  1.056704 12.225170    -0.116263   -0.102380    0.020945  
     -5.853069 -1.328206  7.240335     0.074897    0.016157    0.063084  
     -1.750047  5.954885  7.168937    -0.107339   -0.072947   -0.054507  
      3.384974  1.201572  3.381402     0.064181    0.057336    0.012979  
      3.695540  0.896815  6.612118    -0.082195    0.009021   -0.009883  
      4.542883  3.391313  6.990624    -0.105868    0.004133    0.132572  
     -4.603408 -1.840046  8.148086     0.046053   -0.236903   -0.001351  
     -1.872678 -0.249737  8.201292    -0.051440   -0.069998    0.096532  
     -1.867605 -0.305489 11.362756    -0.073851    0.098790    0.107215  
     -0.663743  5.030978  6.385622     0.214600    0.013988   -0.154889  
     -0.606524  1.961685  6.472553     0.131145   -0.012430   -0.210984  
     -0.567268  1.968216  3.341940    -0.020806    0.229549    0.013875  
      0.730847 -1.935740  8.223856     0.170070   -0.130469   -0.136647  
      0.756338 -1.942338 11.438888     0.033449    0.199001   -0.012901  
      0.882123 -4.997057  8.303684     0.227738    0.091203   -0.207816  
      2.090809  0.234289  3.396049    -0.068889    0.036994    0.113411  
      4.928360  1.878161  6.465079     0.092288   -0.223417   -0.010813  
 
  46 f  =   19.583691 THz   123.047959 2PiTHz  653.241616 cm-1    80.991602 meV
             X         Y         Z           dx          dy          dz
      2.124835  0.228444  6.506617    -0.041047   -0.079816   -0.010513  
      0.324923 -4.154552  4.773083    -0.112379    0.119758    0.195074  
      1.216448 -2.361878  4.804560     0.066624    0.043012   -0.086504  
      0.258634 -1.981773  5.163292    -0.243693   -0.686814   -0.024539  
      1.429444 -2.439315  3.740089     0.208068    0.441347   -0.047965  
      1.955797 -2.677575  5.536787    -0.080362   -0.125116    0.003329  
     -5.025865 -1.764611  9.717240     0.004954   -0.002874   -0.013802  
     -4.204110 -3.378587  7.788823    -0.037213    0.004415    0.027412  
     -3.337605 -0.865251  7.872005    -0.035456   -0.007306   -0.021189  
     -1.756439  0.131940  9.791705     0.011195    0.002084    0.036665  
     -1.743834  1.344936  2.425766     0.019187   -0.012636    0.035242  
     -1.717384  1.122339  7.345692    -0.039139    0.019517   -0.003228  
     -1.042630  1.896660  4.895063    -0.026965   -0.018032   -0.026421  
     -0.787153  3.520998  6.967360    -0.032787    0.018038    0.045178  
     -0.739284 -1.338415  7.785064     0.014449   -0.011763   -0.013612  
     -0.526567 -1.044511 11.900521    -0.035504   -0.000101   -0.024823  
     -4.466507  1.934636  9.652422     0.019004   -0.013175   -0.032085  
      0.725398 -3.493559  7.691168    -0.015100   -0.003431    0.037564  
      0.845778  5.570662  6.658857     0.014600    0.006768   -0.004019  
      0.773244  1.101422  3.074898    -0.009632   -0.012789   -0.009020  
      0.880396 -1.867291  9.832408    -0.013229   -0.016212   -0.009855  
      0.879557  1.426713  6.692550     0.023052   -0.027922    0.007668  
      1.478051 -4.920191  9.804119     0.005073    0.019048   -0.041499  
      1.927717 -1.148177  7.532018    -0.044845    0.063975   -0.039146  
      1.949155 -0.513824  4.851019     0.084963    0.054470    0.096654  
     -2.090220  1.056704 12.225170    -0.009785   -0.020234    0.003371  
     -5.853069 -1.328206  7.240335     0.028108   -0.017984    0.012265  
     -1.750047  5.954885  7.168937    -0.058817   -0.005901   -0.017747  
      3.384974  1.201572  3.381402     0.003768   -0.001808    0.015503  
      3.695540  0.896815  6.612118    -0.025461   -0.013501    0.010110  
      4.542883  3.391313  6.990624    -0.027371    0.016332    0.039002  
     -4.603408 -1.840046  8.148086    -0.004652   -0.043398    0.018933  
     -1.872678 -0.249737  8.201292    -0.021997   -0.030693    0.040087  
     -1.867605 -0.305489 11.362756    -0.013182    0.022967    0.036608  
     -0.663743  5.030978  6.385622     0.066690   -0.004958   -0.069330  
     -0.606524  1.961685  6.472553     0.064354    0.006313   -0.043095  
     -0.567268  1.968216  3.341940     0.046010    0.054175   -0.015033  
      0.730847 -1.935740  8.223856     0.082823    0.032332   -0.033483  
      0.756338 -1.942338 11.438888     0.007016    0.075558    0.011905  
      0.882123 -4.997057  8.303684    -0.001062   -0.059190   -0.055624  
      2.090809  0.234289  3.396049     0.005137    0.073484    0.001443  
      4.928360  1.878161  6.465079     0.015025   -0.047984   -0.013672  
 
  47 f  =   19.332041 THz   121.466795 2PiTHz  644.847471 cm-1    79.950861 meV
             X         Y         Z           dx          dy          dz
      2.124835  0.228444  6.506617    -0.241354    0.229911   -0.171145  
      0.324923 -4.154552  4.773083     0.022212   -0.031565    0.042873  
      1.216448 -2.361878  4.804560    -0.000576   -0.015858   -0.015428  
      0.258634 -1.981773  5.163292     0.041067    0.098813   -0.017102  
      1.429444 -2.439315  3.740089     0.048081    0.148189   -0.009636  
      1.955797 -2.677575  5.536787    -0.029976   -0.071168   -0.006474  
     -5.025865 -1.764611  9.717240     0.049864    0.022074   -0.070984  
     -4.204110 -3.378587  7.788823     0.044796    0.089491   -0.017245  
     -3.337605 -0.865251  7.872005    -0.014400   -0.109590    0.068680  
     -1.756439  0.131940  9.791705     0.020754   -0.021415    0.007668  
     -1.743834  1.344936  2.425766    -0.017452   -0.146344   -0.012464  
     -1.717384  1.122339  7.345692     0.112140    0.028578   -0.050810  
     -1.042630  1.896660  4.895063    -0.002370   -0.024235    0.102177  
     -0.787153  3.520998  6.967360    -0.014926   -0.098427   -0.019698  
     -0.739284 -1.338415  7.785064    -0.055187   -0.007686   -0.064883  
     -0.526567 -1.044511 11.900521     0.024974   -0.080573   -0.089648  
     -4.466507  1.934636  9.652422    -0.007878   -0.002230   -0.006275  
      0.725398 -3.493559  7.691168     0.013845   -0.116624    0.043251  
      0.845778  5.570662  6.658857     0.026713   -0.021870    0.015368  
      0.773244  1.101422  3.074898    -0.015482   -0.040705   -0.130831  
      0.880396 -1.867291  9.832408    -0.016710    0.033888    0.084203  
      0.879557  1.426713  6.692550    -0.065039   -0.072470   -0.045412  
      1.478051 -4.920191  9.804119    -0.107835   -0.038741   -0.067357  
      1.927717 -1.148177  7.532018     0.114662   -0.092096    0.067581  
      1.949155 -0.513824  4.851019    -0.057170   -0.099464    0.061924  
     -2.090220  1.056704 12.225170    -0.136581    0.023501    0.038025  
     -5.853069 -1.328206  7.240335    -0.000356   -0.127179    0.015079  
     -1.750047  5.954885  7.168937    -0.117196   -0.012047   -0.068923  
      3.384974  1.201572  3.381402     0.091818    0.051972   -0.032246  
      3.695540  0.896815  6.612118     0.102996   -0.042124    0.055713  
      4.542883  3.391313  6.990624    -0.022394    0.046276   -0.018121  
     -4.603408 -1.840046  8.148086    -0.077518    0.083392   -0.044769  
     -1.872678 -0.249737  8.201292    -0.185550    0.140432   -0.120020  
     -1.867605 -0.305489 11.362756     0.121048    0.160177    0.160346  
     -0.663743  5.030978  6.385622    -0.046236   -0.171247   -0.104473  
     -0.606524  1.961685  6.472553     0.106216   -0.019167    0.077654  
     -0.567268  1.968216  3.341940    -0.137422    0.156427    0.082126  
      0.730847 -1.935740  8.223856     0.014774   -0.224153    0.092129  
      0.756338 -1.942338 11.438888     0.091533    0.020555    0.078915  
      0.882123 -4.997057  8.303684     0.018249    0.002409    0.004383  
      2.090809  0.234289  3.396049     0.251589    0.068292    0.177717  
      4.928360  1.878161  6.465079     0.082931    0.178737   -0.141288  
 
  48 f  =   18.774847 THz   117.965844 2PiTHz  626.261493 cm-1    77.646494 meV
             X         Y         Z           dx          dy          dz
      2.124835  0.228444  6.506617     0.021215    0.066717    0.063219  
      0.324923 -4.154552  4.773083    -0.143299    0.124904   -0.139813  
      1.216448 -2.361878  4.804560     0.015417   -0.088570    0.030953  
      0.258634 -1.981773  5.163292    -0.110526   -0.353876    0.025888  
      1.429444 -2.439315  3.740089    -0.061643   -0.171710    0.015426  
      1.955797 -2.677575  5.536787     0.282462    0.693605    0.059070  
     -5.025865 -1.764611  9.717240     0.022811   -0.002502   -0.019835  
     -4.204110 -3.378587  7.788823     0.001139    0.023279    0.002668  
     -3.337605 -0.865251  7.872005     0.008140   -0.010380    0.040692  
     -1.756439  0.131940  9.791705     0.015835    0.006977   -0.057063  
     -1.743834  1.344936  2.425766    -0.028767   -0.004912   -0.003221  
     -1.717384  1.122339  7.345692     0.047442   -0.019803    0.022620  
     -1.042630  1.896660  4.895063     0.019105   -0.005583    0.015406  
     -0.787153  3.520998  6.967360     0.033266   -0.014530   -0.015760  
     -0.739284 -1.338415  7.785064     0.025244    0.044971    0.063255  
     -0.526567 -1.044511 11.900521     0.014389   -0.009132    0.067561  
     -4.466507  1.934636  9.652422    -0.002684   -0.033881    0.019546  
      0.725398 -3.493559  7.691168     0.031741   -0.016885    0.049563  
      0.845778  5.570662  6.658857    -0.011273   -0.048416    0.030304  
      0.773244  1.101422  3.074898    -0.016207   -0.014434   -0.010422  
      0.880396 -1.867291  9.832408     0.002727    0.028699   -0.028943  
      0.879557  1.426713  6.692550    -0.021150    0.017337   -0.003484  
      1.478051 -4.920191  9.804119    -0.075107   -0.025755   -0.001132  
      1.927717 -1.148177  7.532018     0.011811   -0.031018    0.051329  
      1.949155 -0.513824  4.851019     0.024417   -0.152322   -0.114567  
     -2.090220  1.056704 12.225170    -0.029692    0.040911    0.052080  
     -5.853069 -1.328206  7.240335     0.021317    0.018384    0.031490  
     -1.750047  5.954885  7.168937     0.022223   -0.020899    0.025766  
      3.384974  1.201572  3.381402     0.058606    0.001364    0.001593  
      3.695540  0.896815  6.612118     0.027982    0.028470    0.009107  
      4.542883  3.391313  6.990624    -0.029001   -0.038953    0.028498  
     -4.603408 -1.840046  8.148086     0.041476    0.031313    0.016589  
     -1.872678 -0.249737  8.201292    -0.036378   -0.028788   -0.097851  
     -1.867605 -0.305489 11.362756    -0.023588    0.073518   -0.016861  
     -0.663743  5.030978  6.385622    -0.095846   -0.026714   -0.026322  
     -0.606524  1.961685  6.472553    -0.044246    0.009689    0.037003  
     -0.567268  1.968216  3.341940    -0.055920    0.029948   -0.004008  
      0.730847 -1.935740  8.223856    -0.075988   -0.087598   -0.049106  
      0.756338 -1.942338 11.438888     0.067408   -0.064083   -0.035585  
      0.882123 -4.997057  8.303684    -0.015131    0.063207    0.054755  
      2.090809  0.234289  3.396049     0.083463    0.025794   -0.007153  
      4.928360  1.878161  6.465079     0.049951    0.010053   -0.089054  
 
  49 f  =   18.419815 THz   115.735112 2PiTHz  614.418897 cm-1    76.178200 meV
             X         Y         Z           dx          dy          dz
      2.124835  0.228444  6.506617     0.122958   -0.105730    0.039982  
      0.324923 -4.154552  4.773083     0.046097   -0.025042    0.044483  
      1.216448 -2.361878  4.804560    -0.014180    0.013293    0.009400  
      0.258634 -1.981773  5.163292     0.024024    0.100039   -0.010391  
      1.429444 -2.439315  3.740089     0.010014    0.038135    0.005632  
      1.955797 -2.677575  5.536787    -0.097277   -0.253798   -0.017477  
     -5.025865 -1.764611  9.717240     0.085440   -0.056206   -0.063819  
     -4.204110 -3.378587  7.788823    -0.090918    0.094106    0.059153  
     -3.337605 -0.865251  7.872005    -0.013839   -0.028843    0.081007  
     -1.756439  0.131940  9.791705     0.081080    0.027771   -0.121218  
     -1.743834  1.344936  2.425766    -0.066470   -0.005919    0.042943  
     -1.717384  1.122339  7.345692     0.004404   -0.074608    0.093788  
     -1.042630  1.896660  4.895063    -0.059481   -0.030994   -0.038109  
     -0.787153  3.520998  6.967360     0.069397    0.074271    0.034201  
     -0.739284 -1.338415  7.785064     0.058672    0.126333    0.163137  
     -0.526567 -1.044511 11.900521    -0.029098    0.006964    0.173888  
     -4.466507  1.934636  9.652422     0.011153    0.020100   -0.003328  
      0.725398 -3.493559  7.691168     0.058048   -0.032088    0.108556  
      0.845778  5.570662  6.658857    -0.016973   -0.144654    0.092407  
      0.773244  1.101422  3.074898     0.005573   -0.072874    0.038675  
      0.880396 -1.867291  9.832408    -0.003801    0.036892   -0.099037  
      0.879557  1.426713  6.692550     0.031422    0.044060    0.019312  
      1.478051 -4.920191  9.804119    -0.055983    0.005722   -0.037784  
      1.927717 -1.148177  7.532018    -0.038666    0.059061    0.043012  
      1.949155 -0.513824  4.851019    -0.065170    0.029869   -0.048787  
     -2.090220  1.056704 12.225170     0.016418    0.100166    0.110582  
     -5.853069 -1.328206  7.240335     0.132416    0.018095    0.107869  
     -1.750047  5.954885  7.168937     0.031078   -0.023552    0.066798  
      3.384974  1.201572  3.381402     0.049522   -0.020347    0.001455  
      3.695540  0.896815  6.612118    -0.029825    0.049451    0.036259  
      4.542883  3.391313  6.990624    -0.086668   -0.098211    0.113989  
     -4.603408 -1.840046  8.148086     0.162951    0.083566    0.104631  
     -1.872678 -0.249737  8.201292    -0.158076   -0.193065   -0.144368  
     -1.867605 -0.305489 11.362756    -0.141253    0.147190   -0.099496  
     -0.663743  5.030978  6.385622    -0.183184    0.044304   -0.194271  
     -0.606524  1.961685  6.472553    -0.072893    0.029374    0.090969  
     -0.567268  1.968216  3.341940     0.051417    0.094907   -0.139476  
      0.730847 -1.935740  8.223856    -0.075642   -0.048836   -0.265325  
      0.756338 -1.942338 11.438888     0.175406   -0.061859   -0.004608  
      0.882123 -4.997057  8.303684    -0.137430    0.019536    0.083479  
      2.090809  0.234289  3.396049     0.167824    0.063747   -0.053471  
      4.928360  1.878161  6.465079     0.031482   -0.108690   -0.181091  
 
  50 f  =   17.968214 THz   112.897615 2PiTHz  599.355089 cm-1    74.310527 meV
             X         Y         Z           dx          dy          dz
      2.124835  0.228444  6.506617    -0.014799    0.022656   -0.088770  
      0.324923 -4.154552  4.773083     0.010349   -0.001903    0.018627  
      1.216448 -2.361878  4.804560    -0.005161   -0.006423    0.000999  
      0.258634 -1.981773  5.163292    -0.006751   -0.012519    0.001903  
      1.429444 -2.439315  3.740089     0.007222    0.040210   -0.001933  
      1.955797 -2.677575  5.536787    -0.028424   -0.055477    0.002786  
     -5.025865 -1.764611  9.717240    -0.184407    0.025261   -0.074715  
     -4.204110 -3.378587  7.788823    -0.093067   -0.112558    0.094008  
     -3.337605 -0.865251  7.872005     0.097532    0.063141    0.062161  
     -1.756439  0.131940  9.791705    -0.069116   -0.187444   -0.061806  
     -1.743834  1.344936  2.425766     0.027644    0.129542    0.047909  
     -1.717384  1.122339  7.345692     0.078100   -0.085174    0.067793  
     -1.042630  1.896660  4.895063     0.124602    0.092129   -0.056508  
     -0.787153  3.520998  6.967360     0.020224   -0.107758    0.113480  
     -0.739284 -1.338415  7.785064    -0.088020    0.079029    0.045583  
     -0.526567 -1.044511 11.900521    -0.079948   -0.012828    0.004518  
     -4.466507  1.934636  9.652422     0.002569    0.010124   -0.002819  
      0.725398 -3.493559  7.691168     0.042411   -0.053438    0.004808  
      0.845778  5.570662  6.658857     0.156506    0.005851    0.064919  
      0.773244  1.101422  3.074898    -0.059517    0.014475    0.019229  
      0.880396 -1.867291  9.832408     0.075296    0.006526   -0.002254  
      0.879557  1.426713  6.692550    -0.012441    0.122052    0.062420  
      1.478051 -4.920191  9.804119    -0.095678    0.019606   -0.002530  
      1.927717 -1.148177  7.532018     0.122229   -0.070154    0.076349  
      1.949155 -0.513824  4.851019     0.010218   -0.099154   -0.054299  
     -2.090220  1.056704 12.225170    -0.070002   -0.079877    0.032560  
     -5.853069 -1.328206  7.240335    -0.025913    0.077231    0.028239  
     -1.750047  5.954885  7.168937    -0.150861    0.050184    0.056537  
      3.384974  1.201572  3.381402     0.038243   -0.033322   -0.015470  
      3.695540  0.896815  6.612118     0.049851    0.039835    0.014430  
      4.542883  3.391313  6.990624     0.005104   -0.040989   -0.025842  
     -4.603408 -1.840046  8.148086     0.229787   -0.046402   -0.250778  
     -1.872678 -0.249737  8.201292     0.013179    0.106764    0.121350  
     -1.867605 -0.305489 11.362756     0.165957    0.215975   -0.207327  
     -0.663743  5.030978  6.385622     0.051854    0.018071    0.093458  
     -0.606524  1.961685  6.472553    -0.194532   -0.229237   -0.161468  
     -0.567268  1.968216  3.341940     0.016306   -0.111178    0.032625  
      0.730847 -1.935740  8.223856    -0.178124    0.032469   -0.103771  
      0.756338 -1.942338 11.438888    -0.125672   -0.030026    0.097181  
      0.882123 -4.997057  8.303684     0.019392   -0.090449    0.028571  
      2.090809  0.234289  3.396049    -0.067795    0.245234    0.058795  
      4.928360  1.878161  6.465079     0.149095   -0.007372   -0.011768  
 
  51 f  =   17.746505 THz   111.504581 2PiTHz  591.959698 cm-1    73.393616 meV
             X         Y         Z           dx          dy          dz
      2.124835  0.228444  6.506617     0.280469    0.197925   -0.034126  
      0.324923 -4.154552  4.773083    -0.006780    0.004301   -0.009297  
      1.216448 -2.361878  4.804560     0.005044   -0.007984   -0.008440  
      0.258634 -1.981773  5.163292    -0.005017   -0.022713   -0.003031  
      1.429444 -2.439315  3.740089     0.006244    0.013595   -0.006590  
      1.955797 -2.677575  5.536787     0.025834    0.045619   -0.006416  
     -5.025865 -1.764611  9.717240    -0.018161   -0.039917    0.029000  
     -4.204110 -3.378587  7.788823     0.032759    0.064156   -0.037343  
     -3.337605 -0.865251  7.872005     0.035904   -0.054596   -0.054657  
     -1.756439  0.131940  9.791705     0.044416   -0.100367    0.050378  
     -1.743834  1.344936  2.425766    -0.109412    0.072687   -0.083094  
     -1.717384  1.122339  7.345692    -0.019855   -0.085286   -0.045043  
     -1.042630  1.896660  4.895063    -0.073828   -0.027925    0.023174  
     -0.787153  3.520998  6.967360    -0.065935    0.072353   -0.013378  
     -0.739284 -1.338415  7.785064    -0.126684    0.029812   -0.064061  
     -0.526567 -1.044511 11.900521    -0.077822    0.095517   -0.076847  
     -4.466507  1.934636  9.652422    -0.004635   -0.000255    0.001311  
      0.725398 -3.493559  7.691168    -0.065082   -0.129662   -0.097888  
      0.845778  5.570662  6.658857     0.018152    0.033589   -0.020471  
      0.773244  1.101422  3.074898     0.043021    0.015299   -0.042892  
      0.880396 -1.867291  9.832408     0.066112    0.027383    0.061491  
      0.879557  1.426713  6.692550     0.032303   -0.092053   -0.033163  
      1.478051 -4.920191  9.804119    -0.107951    0.077455    0.107188  
      1.927717 -1.148177  7.532018     0.129111    0.058698   -0.036413  
      1.949155 -0.513824  4.851019    -0.055036   -0.012484    0.087789  
     -2.090220  1.056704 12.225170    -0.027269   -0.040490   -0.067899  
     -5.853069 -1.328206  7.240335     0.107494    0.040094   -0.059113  
     -1.750047  5.954885  7.168937    -0.040114   -0.057928   -0.072697  
      3.384974  1.201572  3.381402    -0.034329    0.122942   -0.046781  
      3.695540  0.896815  6.612118    -0.070757    0.062198   -0.030575  
      4.542883  3.391313  6.990624     0.103974   -0.135028   -0.127318  
     -4.603408 -1.840046  8.148086     0.059580    0.080255    0.101058  
     -1.872678 -0.249737  8.201292    -0.150732    0.069546    0.199586  
     -1.867605 -0.305489 11.362756    -0.130645    0.036681   -0.080183  
     -0.663743  5.030978  6.385622     0.146984    0.088309   -0.041723  
     -0.606524  1.961685  6.472553     0.077977    0.025444    0.142600  
     -0.567268  1.968216  3.341940    -0.105064    0.037283   -0.104913  
      0.730847 -1.935740  8.223856    -0.022536    0.038073   -0.147452  
      0.756338 -1.942338 11.438888    -0.089145   -0.081367    0.308251  
      0.882123 -4.997057  8.303684     0.226699   -0.164812    0.160818  
      2.090809  0.234289  3.396049     0.086938   -0.155451    0.056291  
      4.928360  1.878161  6.465079    -0.168579   -0.174588   -0.053964  
 
  52 f  =   16.998689 THz   106.805911 2PiTHz  567.015222 cm-1    70.300896 meV
             X         Y         Z           dx          dy          dz
      2.124835  0.228444  6.506617    -0.059434    0.158343    0.252635  
      0.324923 -4.154552  4.773083     0.010950    0.052487    0.006189  
      1.216448 -2.361878  4.804560    -0.010261   -0.035730    0.017163  
      0.258634 -1.981773  5.163292    -0.035999   -0.090623    0.007517  
      1.429444 -2.439315  3.740089    -0.046944   -0.124920    0.009793  
      1.955797 -2.677575  5.536787    -0.096164   -0.222885    0.012184  
     -5.025865 -1.764611  9.717240    -0.054681    0.026284    0.136118  
     -4.204110 -3.378587  7.788823     0.115875   -0.082311   -0.157110  
     -3.337605 -0.865251  7.872005     0.033968    0.060713   -0.104057  
     -1.756439  0.131940  9.791705    -0.002942   -0.058946    0.060025  
     -1.743834  1.344936  2.425766    -0.016941    0.037149   -0.009029  
     -1.717384  1.122339  7.345692     0.003723    0.048820   -0.101799  
     -1.042630  1.896660  4.895063     0.048796    0.022998    0.084871  
     -0.787153  3.520998  6.967360    -0.015082   -0.037898   -0.172445  
     -0.739284 -1.338415  7.785064     0.020494   -0.050090    0.028878  
     -0.526567 -1.044511 11.900521    -0.049998    0.066674   -0.001329  
     -4.466507  1.934636  9.652422     0.047036    0.038244    0.002328  
      0.725398 -3.493559  7.691168    -0.013078   -0.056402    0.169209  
      0.845778  5.570662  6.658857    -0.009635    0.008110   -0.107520  
      0.773244  1.101422  3.074898     0.003734   -0.023602    0.026865  
      0.880396 -1.867291  9.832408     0.016045    0.041603   -0.070419  
      0.879557  1.426713  6.692550    -0.051000   -0.067313   -0.064003  
      1.478051 -4.920191  9.804119    -0.118607    0.009491   -0.069387  
      1.927717 -1.148177  7.532018    -0.024401    0.051791    0.004283  
      1.949155 -0.513824  4.851019    -0.072147   -0.119201   -0.173912  
     -2.090220  1.056704 12.225170    -0.080233   -0.001883    0.047248  
     -5.853069 -1.328206  7.240335    -0.004265    0.203398   -0.080084  
     -1.750047  5.954885  7.168937     0.008532   -0.032560    0.028542  
      3.384974  1.201572  3.381402     0.091027    0.032809    0.045265  
      3.695540  0.896815  6.612118    -0.007048    0.003477    0.031366  
      4.542883  3.391313  6.990624    -0.033115   -0.065183    0.115803  
     -4.603408 -1.840046  8.148086    -0.025730   -0.058061    0.107656  
     -1.872678 -0.249737  8.201292     0.149081    0.123697   -0.005392  
     -1.867605 -0.305489 11.362756    -0.115829    0.076425    0.129156  
     -0.663743  5.030978  6.385622     0.028274    0.003807    0.248131  
     -0.606524  1.961685  6.472553     0.071691    0.034437    0.022574  
     -0.567268  1.968216  3.341940    -0.044259   -0.132196    0.179602  
      0.730847 -1.935740  8.223856     0.045188   -0.114132   -0.129066  
      0.756338 -1.942338 11.438888    -0.103389   -0.059856   -0.069695  
      0.882123 -4.997057  8.303684     0.029215   -0.012470   -0.039767  
      2.090809  0.234289  3.396049     0.166785    0.148132   -0.266945  
      4.928360  1.878161  6.465079     0.039073   -0.075017   -0.199485  
 
  53 f  =   16.751213 THz   105.250975 2PiTHz  558.760318 cm-1    69.277419 meV
             X         Y         Z           dx          dy          dz
      2.124835  0.228444  6.506617    -0.203467   -0.162651   -0.088394  
      0.324923 -4.154552  4.773083    -0.001814   -0.046391   -0.010925  
      1.216448 -2.361878  4.804560     0.011765    0.014813    0.006004  
      0.258634 -1.981773  5.163292     0.032822    0.087319   -0.010004  
      1.429444 -2.439315  3.740089     0.027195    0.091401   -0.000337  
      1.955797 -2.677575  5.536787     0.080144    0.160806   -0.003335  
     -5.025865 -1.764611  9.717240    -0.101718   -0.038625    0.060496  
     -4.204110 -3.378587  7.788823     0.042471    0.046494   -0.158348  
     -3.337605 -0.865251  7.872005     0.133263    0.043896   -0.022036  
     -1.756439  0.131940  9.791705    -0.049279   -0.112217   -0.039168  
     -1.743834  1.344936  2.425766     0.017045   -0.159121   -0.009175  
     -1.717384  1.122339  7.345692    -0.018590   -0.083361   -0.030082  
     -1.042630  1.896660  4.895063    -0.105566    0.039831    0.120750  
     -0.787153  3.520998  6.967360    -0.040223   -0.029461   -0.130960  
     -0.739284 -1.338415  7.785064    -0.036204    0.024777    0.098751  
     -0.526567 -1.044511 11.900521    -0.106874    0.030073    0.104557  
     -4.466507  1.934636  9.652422    -0.035483   -0.026612    0.001586  
      0.725398 -3.493559  7.691168     0.039418    0.045991    0.152179  
      0.845778  5.570662  6.658857     0.049026    0.020432   -0.003199  
      0.773244  1.101422  3.074898     0.108026   -0.035707   -0.121921  
      0.880396 -1.867291  9.832408     0.060571   -0.058436   -0.102856  
      0.879557  1.426713  6.692550     0.043866   -0.004749   -0.067335  
      1.478051 -4.920191  9.804119     0.141284    0.044900   -0.115505  
      1.927717 -1.148177  7.532018     0.012042    0.028389    0.029986  
      1.949155 -0.513824  4.851019     0.035523    0.148395    0.136550  
     -2.090220  1.056704 12.225170     0.046823   -0.087807    0.046727  
     -5.853069 -1.328206  7.240335     0.000452   -0.021839    0.001925  
     -1.750047  5.954885  7.168937    -0.085002    0.043704   -0.116851  
      3.384974  1.201572  3.381402    -0.060081    0.028573    0.014862  
      3.695540  0.896815  6.612118    -0.071150   -0.095376    0.070752  
      4.542883  3.391313  6.990624    -0.035541    0.055345    0.189153  
     -4.603408 -1.840046  8.148086     0.133075    0.171688    0.107252  
     -1.872678 -0.249737  8.201292     0.098708    0.057448    0.033014  
     -1.867605 -0.305489 11.362756    -0.004985    0.068161   -0.133092  
     -0.663743  5.030978  6.385622     0.101485    0.030826    0.072865  
     -0.606524  1.961685  6.472553     0.029336   -0.119892    0.216781  
     -0.567268  1.968216  3.341940     0.069958   -0.033229    0.116543  
      0.730847 -1.935740  8.223856    -0.081818    0.124980   -0.162615  
      0.756338 -1.942338 11.438888    -0.124745    0.140472   -0.137781  
      0.882123 -4.997057  8.303684    -0.054996   -0.059072   -0.150567  
      2.090809  0.234289  3.396049     0.073781   -0.183646    0.164954  
      4.928360  1.878161  6.465079    -0.080695   -0.013524   -0.116679  
 
  54 f  =   15.630943 THz    98.212113 2PiTHz  521.392146 cm-1    64.644358 meV
             X         Y         Z           dx          dy          dz
      2.124835  0.228444  6.506617    -0.142350   -0.047295   -0.207268  
      0.324923 -4.154552  4.773083    -0.002349   -0.022051   -0.035952  
      1.216448 -2.361878  4.804560     0.006020    0.000423    0.002415  
      0.258634 -1.981773  5.163292     0.019622    0.048058   -0.001643  
      1.429444 -2.439315  3.740089    -0.001934    0.019388   -0.000054  
      1.955797 -2.677575  5.536787     0.049434    0.092659   -0.001649  
     -5.025865 -1.764611  9.717240     0.059796   -0.025498    0.063175  
     -4.204110 -3.378587  7.788823    -0.065678   -0.008597   -0.003330  
     -3.337605 -0.865251  7.872005    -0.043909   -0.054904   -0.122707  
     -1.756439  0.131940  9.791705     0.122057   -0.012938    0.098783  
     -1.743834  1.344936  2.425766     0.047361   -0.049270    0.146098  
     -1.717384  1.122339  7.345692     0.133278   -0.078576   -0.048912  
     -1.042630  1.896660  4.895063     0.039824   -0.070182   -0.061741  
     -0.787153  3.520998  6.967360     0.063845    0.095503   -0.037166  
     -0.739284 -1.338415  7.785064    -0.100791    0.025764   -0.126294  
     -0.526567 -1.044511 11.900521    -0.073718    0.056342   -0.129855  
     -4.466507  1.934636  9.652422    -0.018859   -0.016731    0.004103  
      0.725398 -3.493559  7.691168     0.093898   -0.094696    0.038058  
      0.845778  5.570662  6.658857    -0.046323   -0.024501   -0.071388  
      0.773244  1.101422  3.074898     0.004148   -0.040867    0.143713  
      0.880396 -1.867291  9.832408     0.057571   -0.007131    0.047467  
      0.879557  1.426713  6.692550    -0.096126    0.062233    0.067871  
      1.478051 -4.920191  9.804119     0.003972    0.085373   -0.110120  
      1.927717 -1.148177  7.532018     0.209171   -0.103534    0.131333  
      1.949155 -0.513824  4.851019     0.049827    0.116392   -0.123154  
     -2.090220  1.056704 12.225170     0.132285    0.043320   -0.037746  
     -5.853069 -1.328206  7.240335     0.118847    0.006084   -0.047653  
     -1.750047  5.954885  7.168937     0.138893   -0.021575    0.080890  
      3.384974  1.201572  3.381402    -0.084021   -0.030387    0.100647  
      3.695540  0.896815  6.612118     0.057824    0.002038    0.076137  
      4.542883  3.391313  6.990624    -0.114486    0.023425    0.040138  
     -4.603408 -1.840046  8.148086    -0.018178   -0.064729    0.130854  
     -1.872678 -0.249737  8.201292    -0.172544    0.073132    0.172902  
     -1.867605 -0.305489 11.362756    -0.207010   -0.042411    0.095435  
     -0.663743  5.030978  6.385622    -0.000895    0.063248    0.032473  
     -0.606524  1.961685  6.472553    -0.097280    0.200489   -0.133011  
     -0.567268  1.968216  3.341940     0.160631    0.028733    0.017223  
      0.730847 -1.935740  8.223856    -0.093782   -0.017718    0.008991  
      0.756338 -1.942338 11.438888    -0.006181    0.105857    0.118586  
      0.882123 -4.997057  8.303684    -0.124085   -0.248575   -0.136791  
      2.090809  0.234289  3.396049    -0.044862   -0.008163   -0.125428  
      4.928360  1.878161  6.465079     0.199542    0.011079   -0.044381  
 
  55 f  =   15.460217 THz    97.139410 2PiTHz  515.697340 cm-1    63.938292 meV
             X         Y         Z           dx          dy          dz
      2.124835  0.228444  6.506617     0.205963   -0.179148   -0.020697  
      0.324923 -4.154552  4.773083    -0.006978    0.015179    0.004694  
      1.216448 -2.361878  4.804560     0.003659   -0.024920    0.004640  
      0.258634 -1.981773  5.163292     0.009038   -0.003647    0.009350  
      1.429444 -2.439315  3.740089     0.003828   -0.010676    0.002203  
      1.955797 -2.677575  5.536787    -0.000914   -0.001681    0.010553  
     -5.025865 -1.764611  9.717240    -0.037978   -0.144281    0.017068  
     -4.204110 -3.378587  7.788823     0.028452    0.079852    0.039701  
     -3.337605 -0.865251  7.872005     0.029869    0.030790   -0.094586  
     -1.756439  0.131940  9.791705    -0.054746    0.011907    0.081666  
     -1.743834  1.344936  2.425766    -0.110366   -0.156266    0.031514  
     -1.717384  1.122339  7.345692    -0.168170   -0.088897    0.022405  
     -1.042630  1.896660  4.895063    -0.040328   -0.025669   -0.058183  
     -0.787153  3.520998  6.967360    -0.003724    0.132736    0.011880  
     -0.739284 -1.338415  7.785064     0.089908    0.035448   -0.096455  
     -0.526567 -1.044511 11.900521    -0.020448   -0.036295   -0.110641  
     -4.466507  1.934636  9.652422     0.003690    0.005293   -0.002311  
      0.725398 -3.493559  7.691168     0.007047    0.008697    0.097864  
      0.845778  5.570662  6.658857     0.097029    0.020328   -0.029682  
      0.773244  1.101422  3.074898     0.018661   -0.091025    0.090687  
      0.880396 -1.867291  9.832408     0.025137   -0.008649    0.022458  
      0.879557  1.426713  6.692550     0.059799    0.134520    0.032447  
      1.478051 -4.920191  9.804119    -0.169821   -0.087892   -0.050387  
      1.927717 -1.148177  7.532018    -0.114010   -0.069842    0.065087  
      1.949155 -0.513824  4.851019    -0.124534   -0.005765   -0.087916  
     -2.090220  1.056704 12.225170    -0.133759   -0.108107   -0.000207  
     -5.853069 -1.328206  7.240335    -0.080417   -0.176114   -0.044590  
     -1.750047  5.954885  7.168937    -0.163679   -0.131750    0.037316  
      3.384974  1.201572  3.381402     0.076860    0.063901    0.088015  
      3.695540  0.896815  6.612118     0.106890    0.031198   -0.001009  
      4.542883  3.391313  6.990624     0.063431    0.084043   -0.025763  
     -4.603408 -1.840046  8.148086    -0.049233    0.182120    0.000158  
     -1.872678 -0.249737  8.201292     0.103015   -0.150413    0.188567  
     -1.867605 -0.305489 11.362756     0.084459    0.012095    0.060159  
     -0.663743  5.030978  6.385622     0.120008    0.218183    0.014926  
     -0.606524  1.961685  6.472553    -0.152560    0.054747    0.068270  
     -0.567268  1.968216  3.341940     0.002888   -0.005979   -0.181850  
      0.730847 -1.935740  8.223856    -0.077230   -0.100617    0.164254  
      0.756338 -1.942338 11.438888    -0.111591    0.028592   -0.092150  
      0.882123 -4.997057  8.303684     0.086819    0.056764   -0.109632  
      2.090809  0.234289  3.396049     0.223982    0.045554   -0.086041  
      4.928360  1.878161  6.465079     0.030186    0.217378   -0.047156  
 
  56 f  =   15.250369 THz    95.820892 2PiTHz  508.697540 cm-1    63.070428 meV
             X         Y         Z           dx          dy          dz
      2.124835  0.228444  6.506617     0.115699   -0.123645   -0.270072  
      0.324923 -4.154552  4.773083    -0.011214   -0.032129    0.011863  
      1.216448 -2.361878  4.804560     0.029786    0.061105   -0.014845  
      0.258634 -1.981773  5.163292     0.029129    0.065829   -0.015094  
      1.429444 -2.439315  3.740089     0.024228    0.054406   -0.005809  
      1.955797 -2.677575  5.536787     0.057816    0.128891   -0.009257  
     -5.025865 -1.764611  9.717240     0.049463    0.005836    0.026662  
     -4.204110 -3.378587  7.788823     0.023881   -0.075522    0.026653  
     -3.337605 -0.865251  7.872005    -0.051239    0.045421   -0.023383  
     -1.756439  0.131940  9.791705    -0.015255   -0.011655    0.061194  
     -1.743834  1.344936  2.425766    -0.110694    0.177224    0.051090  
     -1.717384  1.122339  7.345692    -0.181186    0.151286    0.003486  
     -1.042630  1.896660  4.895063    -0.173129    0.100351   -0.066016  
     -0.787153  3.520998  6.967360    -0.003391   -0.011536    0.028437  
     -0.739284 -1.338415  7.785064     0.046176   -0.080311   -0.037699  
     -0.526567 -1.044511 11.900521     0.048535   -0.008639   -0.098761  
     -4.466507  1.934636  9.652422    -0.024982   -0.028849   -0.006643  
      0.725398 -3.493559  7.691168     0.017384   -0.103353    0.005703  
      0.845778  5.570662  6.658857     0.057472   -0.089404   -0.113703  
      0.773244  1.101422  3.074898     0.122052   -0.032550   -0.030595  
      0.880396 -1.867291  9.832408    -0.042999    0.126764    0.010448  
      0.879557  1.426713  6.692550     0.117455    0.037470    0.130572  
      1.478051 -4.920191  9.804119     0.073915    0.048876   -0.045714  
      1.927717 -1.148177  7.532018    -0.055596    0.113062    0.041493  
      1.949155 -0.513824  4.851019    -0.023250    0.101910    0.051296  
     -2.090220  1.056704 12.225170    -0.046451    0.144214    0.010400  
     -5.853069 -1.328206  7.240335    -0.046258    0.193374   -0.058004  
     -1.750047  5.954885  7.168937    -0.087254    0.141678    0.007583  
      3.384974  1.201572  3.381402    -0.027826   -0.030134   -0.098111  
      3.695540  0.896815  6.612118    -0.031589    0.052107    0.107904  
      4.542883  3.391313  6.990624     0.015021   -0.083052    0.060959  
     -4.603408 -1.840046  8.148086    -0.102643   -0.059145   -0.064316  
     -1.872678 -0.249737  8.201292     0.061265    0.009655    0.003656  
     -1.867605 -0.305489 11.362756     0.019535    0.118504    0.187721  
     -0.663743  5.030978  6.385622    -0.115541    0.064017    0.133235  
     -0.606524  1.961685  6.472553     0.088483   -0.071269   -0.098525  
     -0.567268  1.968216  3.341940     0.126257   -0.208500   -0.068023  
      0.730847 -1.935740  8.223856     0.135711   -0.190886    0.016409  
      0.756338 -1.942338 11.438888     0.018720   -0.184015    0.007296  
      0.882123 -4.997057  8.303684    -0.173077   -0.073244    0.072404  
      2.090809  0.234289  3.396049     0.084558   -0.009180    0.202741  
      4.928360  1.878161  6.465079    -0.041169   -0.042807   -0.150226  
 
  57 f  =   13.928862 THz    87.517623 2PiTHz  464.616834 cm-1    57.605120 meV
             X         Y         Z           dx          dy          dz
      2.124835  0.228444  6.506617    -0.070521    0.011413    0.000138  
      0.324923 -4.154552  4.773083    -0.002239    0.021276   -0.003633  
      1.216448 -2.361878  4.804560     0.004636    0.000513   -0.003452  
      0.258634 -1.981773  5.163292     0.001137   -0.000378   -0.007368  
      1.429444 -2.439315  3.740089    -0.003280   -0.007999   -0.000958  
      1.955797 -2.677575  5.536787    -0.002963   -0.010210   -0.002239  
     -5.025865 -1.764611  9.717240     0.068423   -0.160239    0.012593  
     -4.204110 -3.378587  7.788823    -0.369303   -0.013246    0.115362  
     -3.337605 -0.865251  7.872005     0.004047    0.033412   -0.047944  
     -1.756439  0.131940  9.791705    -0.032057    0.132663    0.010312  
     -1.743834  1.344936  2.425766     0.004249    0.307752    0.013442  
     -1.717384  1.122339  7.345692    -0.089635    0.084693    0.000856  
     -1.042630  1.896660  4.895063     0.026527    0.182940    0.018816  
     -0.787153  3.520998  6.967360     0.059119   -0.029326   -0.228032  
     -0.739284 -1.338415  7.785064    -0.072670   -0.140537   -0.103810  
     -0.526567 -1.044511 11.900521     0.000145    0.056427    0.178298  
     -4.466507  1.934636  9.652422     0.015074    0.008804    0.000208  
      0.725398 -3.493559  7.691168    -0.002847    0.006277    0.235260  
      0.845778  5.570662  6.658857    -0.023068   -0.064142   -0.010780  
      0.773244  1.101422  3.074898     0.016845   -0.025048   -0.080456  
      0.880396 -1.867291  9.832408     0.095023   -0.198712   -0.017210  
      0.879557  1.426713  6.692550     0.025914    0.077065   -0.003165  
      1.478051 -4.920191  9.804119    -0.119362    0.155091   -0.001543  
      1.927717 -1.148177  7.532018     0.077557   -0.032121   -0.011287  
      1.949155 -0.513824  4.851019    -0.013781   -0.085509   -0.000378  
     -2.090220  1.056704 12.225170     0.063703    0.050184   -0.021416  
     -5.853069 -1.328206  7.240335     0.006459   -0.343306    0.019104  
     -1.750047  5.954885  7.168937    -0.014380    0.015568   -0.003105  
      3.384974  1.201572  3.381402    -0.018735    0.059971    0.000692  
      3.695540  0.896815  6.612118    -0.012988   -0.032907    0.014211  
      4.542883  3.391313  6.990624     0.346589    0.014565   -0.152223  
     -4.603408 -1.840046  8.148086     0.044281   -0.008680    0.068251  
     -1.872678 -0.249737  8.201292     0.051858    0.025894   -0.037127  
     -1.867605 -0.305489 11.362756    -0.079615   -0.039483    0.040759  
     -0.663743  5.030978  6.385622    -0.094526   -0.022875   -0.031943  
     -0.606524  1.961685  6.472553    -0.017027   -0.029615   -0.051808  
     -0.567268  1.968216  3.341940     0.066457    0.013362    0.091455  
      0.730847 -1.935740  8.223856     0.055924    0.017050    0.005328  
      0.756338 -1.942338 11.438888    -0.063000    0.006724   -0.042632  
      0.882123 -4.997057  8.303684     0.046934   -0.025778    0.022168  
      2.090809  0.234289  3.396049     0.052171    0.001859    0.042968  
      4.928360  1.878161  6.465079    -0.025064   -0.003356   -0.052521  
 
  58 f  =   13.775397 THz    86.553370 2PiTHz  459.497773 cm-1    56.970437 meV
             X         Y         Z           dx          dy          dz
      2.124835  0.228444  6.506617     0.047821    0.055460    0.025289  
      0.324923 -4.154552  4.773083     0.002295   -0.084830    0.000193  
      1.216448 -2.361878  4.804560     0.005144   -0.000248   -0.003277  
      0.258634 -1.981773  5.163292     0.015868    0.046547   -0.009255  
      1.429444 -2.439315  3.740089     0.019740    0.057061   -0.006036  
      1.955797 -2.677575  5.536787     0.044158    0.085906   -0.000705  
     -5.025865 -1.764611  9.717240     0.173549   -0.044505   -0.019940  
     -4.204110 -3.378587  7.788823     0.092635    0.002278    0.171250  
     -3.337605 -0.865251  7.872005     0.026680   -0.058061    0.182924  
     -1.756439  0.131940  9.791705    -0.078062   -0.124536   -0.025225  
     -1.743834  1.344936  2.425766     0.032897   -0.124003   -0.027131  
     -1.717384  1.122339  7.345692    -0.136610    0.103539    0.013846  
     -1.042630  1.896660  4.895063     0.232609    0.067816    0.015340  
     -0.787153  3.520998  6.967360    -0.001062   -0.037171   -0.126447  
     -0.739284 -1.338415  7.785064    -0.068250   -0.107639    0.074661  
     -0.526567 -1.044511 11.900521    -0.000697   -0.043453   -0.040674  
     -4.466507  1.934636  9.652422    -0.056936   -0.045286   -0.002771  
      0.725398 -3.493559  7.691168     0.000461    0.015484    0.157728  
      0.845778  5.570662  6.658857     0.059745   -0.088105   -0.122942  
      0.773244  1.101422  3.074898    -0.019773    0.006121    0.215854  
      0.880396 -1.867291  9.832408    -0.088651   -0.101022    0.000015  
      0.879557  1.426713  6.692550     0.046924   -0.003130   -0.195984  
      1.478051 -4.920191  9.804119    -0.279659    0.022477    0.027699  
      1.927717 -1.148177  7.532018     0.065126   -0.044464   -0.028749  
      1.949155 -0.513824  4.851019     0.074833    0.380140    0.041348  
     -2.090220  1.056704 12.225170     0.132255    0.089031   -0.002452  
     -5.853069 -1.328206  7.240335    -0.012733    0.159036    0.000658  
     -1.750047  5.954885  7.168937    -0.181573   -0.087366   -0.036989  
      3.384974  1.201572  3.381402    -0.026877    0.035831    0.265160  
      3.695540  0.896815  6.612118    -0.071169    0.074749   -0.191238  
      4.542883  3.391313  6.990624    -0.097538   -0.020347   -0.171897  
     -4.603408 -1.840046  8.148086    -0.011990    0.012713   -0.035731  
     -1.872678 -0.249737  8.201292    -0.005926    0.013114   -0.059491  
     -1.867605 -0.305489 11.362756     0.033288    0.014643   -0.008183  
     -0.663743  5.030978  6.385622     0.004080   -0.029434   -0.029255  
     -0.606524  1.961685  6.472553     0.061558   -0.064474    0.007941  
     -0.567268  1.968216  3.341940    -0.000629   -0.016515    0.015728  
      0.730847 -1.935740  8.223856     0.029379    0.041337    0.026338  
      0.756338 -1.942338 11.438888     0.029165   -0.009448   -0.025290  
      0.882123 -4.997057  8.303684    -0.059649   -0.026237   -0.003785  
      2.090809  0.234289  3.396049     0.007389    0.055486   -0.062790  
      4.928360  1.878161  6.465079    -0.027188   -0.072532    0.025614  
 
  59 f  =   13.614782 THz    85.544201 2PiTHz  454.140256 cm-1    56.306190 meV
             X         Y         Z           dx          dy          dz
      2.124835  0.228444  6.506617     0.037159   -0.013668   -0.011509  
      0.324923 -4.154552  4.773083     0.002126   -0.061830   -0.009953  
      1.216448 -2.361878  4.804560     0.005068    0.007584   -0.001570  
      0.258634 -1.981773  5.163292     0.014938    0.040683   -0.004416  
      1.429444 -2.439315  3.740089     0.017634    0.031793   -0.000931  
      1.955797 -2.677575  5.536787     0.033603    0.062096   -0.002931  
     -5.025865 -1.764611  9.717240    -0.312280    0.219448   -0.004550  
     -4.204110 -3.378587  7.788823     0.000065   -0.035110   -0.328565  
     -3.337605 -0.865251  7.872005    -0.048023    0.080986   -0.147957  
     -1.756439  0.131940  9.791705     0.071597    0.165270   -0.018707  
     -1.743834  1.344936  2.425766     0.007627    0.127237    0.019824  
     -1.717384  1.122339  7.345692     0.159007   -0.039133   -0.020461  
     -1.042630  1.896660  4.895063    -0.145543   -0.225852    0.008382  
     -0.787153  3.520998  6.967360    -0.072138   -0.009404    0.304113  
     -0.739284 -1.338415  7.785064     0.064020    0.065720   -0.068155  
     -0.526567 -1.044511 11.900521     0.009284   -0.019502    0.108604  
     -4.466507  1.934636  9.652422    -0.043049   -0.031764    0.000722  
      0.725398 -3.493559  7.691168     0.051936   -0.017205    0.119679  
      0.845778  5.570662  6.658857     0.033150   -0.042613    0.183926  
      0.773244  1.101422  3.074898     0.005842   -0.062422    0.069111  
      0.880396 -1.867291  9.832408     0.035911   -0.106646    0.005369  
      0.879557  1.426713  6.692550    -0.058396   -0.139595    0.004667  
      1.478051 -4.920191  9.804119    -0.237208    0.063355    0.013157  
      1.927717 -1.148177  7.532018    -0.075543    0.029036   -0.004696  
      1.949155 -0.513824  4.851019     0.038570    0.277714    0.008032  
     -2.090220  1.056704 12.225170     0.010914    0.042758    0.010891  
     -5.853069 -1.328206  7.240335    -0.019774   -0.087538    0.022130  
     -1.750047  5.954885  7.168937    -0.039035   -0.022199   -0.026457  
      3.384974  1.201572  3.381402     0.010026   -0.016186    0.162472  
      3.695540  0.896815  6.612118    -0.037453    0.036650   -0.113368  
      4.542883  3.391313  6.990624     0.138315   -0.004120   -0.187403  
     -4.603408 -1.840046  8.148086     0.002196   -0.071695   -0.035404  
     -1.872678 -0.249737  8.201292     0.035424    0.025448   -0.082665  
     -1.867605 -0.305489 11.362756     0.076605    0.063726    0.002161  
     -0.663743  5.030978  6.385622    -0.015437   -0.068206    0.024555  
     -0.606524  1.961685  6.472553     0.059603    0.031326   -0.003911  
     -0.567268  1.968216  3.341940     0.084447   -0.028461    0.038700  
      0.730847 -1.935740  8.223856     0.002821   -0.035141    0.050031  
      0.756338 -1.942338 11.438888     0.011369   -0.008048   -0.023857  
      0.882123 -4.997057  8.303684    -0.063858   -0.045339    0.034098  
      2.090809  0.234289  3.396049     0.094440   -0.005576   -0.066277  
      4.928360  1.878161  6.465079    -0.009063   -0.040995   -0.007045  
 
  60 f  =   13.551134 THz    85.144286 2PiTHz  452.017173 cm-1    56.042962 meV
             X         Y         Z           dx          dy          dz
      2.124835  0.228444  6.506617    -0.108854    0.051327    0.048782  
      0.324923 -4.154552  4.773083    -0.004177   -0.030631   -0.004385  
      1.216448 -2.361878  4.804560     0.006401   -0.004697   -0.004719  
      0.258634 -1.981773  5.163292     0.012729    0.024033   -0.001933  
      1.429444 -2.439315  3.740089     0.018003    0.028515   -0.004122  
      1.955797 -2.677575  5.536787     0.023109    0.051012    0.004535  
     -5.025865 -1.764611  9.717240    -0.010912   -0.132281    0.000911  
     -4.204110 -3.378587  7.788823    -0.216732   -0.029204    0.134432  
     -3.337605 -0.865251  7.872005    -0.033244    0.055101   -0.062040  
     -1.756439  0.131940  9.791705     0.112335   -0.142331    0.007424  
     -1.743834  1.344936  2.425766    -0.027737    0.221425   -0.039316  
     -1.717384  1.122339  7.345692     0.201346   -0.112701   -0.036316  
     -1.042630  1.896660  4.895063     0.242942    0.049883    0.013943  
     -0.787153  3.520998  6.967360    -0.045382    0.018534   -0.110635  
     -0.739284 -1.338415  7.785064     0.180392    0.232693    0.129885  
     -0.526567 -1.044511 11.900521    -0.016428   -0.003774   -0.164680  
     -4.466507  1.934636  9.652422    -0.026508   -0.018758   -0.002774  
      0.725398 -3.493559  7.691168     0.015863   -0.039015   -0.207732  
      0.845778  5.570662  6.658857     0.080277   -0.082832   -0.016847  
      0.773244  1.101422  3.074898     0.004985    0.003398    0.168940  
      0.880396 -1.867291  9.832408    -0.059242    0.205083    0.001624  
      0.879557  1.426713  6.692550    -0.134685   -0.217324   -0.124478  
      1.478051 -4.920191  9.804119     0.167272   -0.089226   -0.004589  
      1.927717 -1.148177  7.532018    -0.202039    0.103485    0.002790  
      1.949155 -0.513824  4.851019    -0.030079    0.205571    0.023094  
     -2.090220  1.056704 12.225170     0.006622    0.038120    0.037152  
     -5.853069 -1.328206  7.240335    -0.013714   -0.168116    0.009698  
     -1.750047  5.954885  7.168937    -0.138489   -0.105475   -0.033960  
      3.384974  1.201572  3.381402    -0.018292    0.030411    0.058393  
      3.695540  0.896815  6.612118     0.015932   -0.083593    0.021556  
      4.542883  3.391313  6.990624     0.174209    0.013763    0.144701  
     -4.603408 -1.840046  8.148086    -0.005324   -0.035069    0.021298  
     -1.872678 -0.249737  8.201292     0.021796   -0.006586    0.020942  
     -1.867605 -0.305489 11.362756    -0.004464    0.101210    0.011576  
     -0.663743  5.030978  6.385622     0.058693    0.035613   -0.051571  
     -0.606524  1.961685  6.472553     0.028506    0.049426   -0.039060  
     -0.567268  1.968216  3.341940    -0.014721   -0.055046    0.041581  
      0.730847 -1.935740  8.223856    -0.018063   -0.103530    0.034774  
      0.756338 -1.942338 11.438888    -0.030785   -0.023786   -0.028765  
      0.882123 -4.997057  8.303684    -0.017018    0.024931    0.063170  
      2.090809  0.234289  3.396049    -0.005092   -0.052190   -0.044747  
      4.928360  1.878161  6.465079    -0.098509    0.039583   -0.033714  
 
  61 f  =   13.246200 THz    83.228327 2PiTHz  441.845661 cm-1    54.781855 meV
             X         Y         Z           dx          dy          dz
      2.124835  0.228444  6.506617    -0.000780    0.003829   -0.000095  
      0.324923 -4.154552  4.773083     0.009827   -0.073936    0.015639  
      1.216448 -2.361878  4.804560    -0.004995    0.011806    0.003011  
      0.258634 -1.981773  5.163292    -0.001039    0.015492    0.001978  
      1.429444 -2.439315  3.740089     0.016929    0.036322    0.001180  
      1.955797 -2.677575  5.536787     0.019286    0.059825    0.006158  
     -5.025865 -1.764611  9.717240    -0.060711   -0.007142   -0.028744  
     -4.204110 -3.378587  7.788823     0.001175    0.000527    0.097820  
     -3.337605 -0.865251  7.872005    -0.005450    0.027402   -0.047910  
     -1.756439  0.131940  9.791705    -0.124789    0.260737    0.025666  
     -1.743834  1.344936  2.425766    -0.071481    0.013070   -0.031965  
     -1.717384  1.122339  7.345692    -0.124376    0.048887    0.007602  
     -1.042630  1.896660  4.895063     0.250007    0.017671    0.010989  
     -0.787153  3.520998  6.967360    -0.040712   -0.016066    0.010709  
     -0.739284 -1.338415  7.785064    -0.097060   -0.133678   -0.275861  
     -0.526567 -1.044511 11.900521     0.034725    0.035982    0.243584  
     -4.466507  1.934636  9.652422    -0.045361   -0.031801   -0.001855  
      0.725398 -3.493559  7.691168     0.025583   -0.035512   -0.113524  
      0.845778  5.570662  6.658857    -0.097872    0.202549    0.126984  
      0.773244  1.101422  3.074898    -0.016981    0.007608    0.194013  
      0.880396 -1.867291  9.832408     0.216763    0.060278   -0.004674  
      0.879557  1.426713  6.692550     0.015013    0.017270   -0.184830  
      1.478051 -4.920191  9.804119     0.117336   -0.106092   -0.033662  
      1.927717 -1.148177  7.532018     0.108349   -0.030740    0.040238  
      1.949155 -0.513824  4.851019     0.053542    0.257950    0.020170  
     -2.090220  1.056704 12.225170    -0.293521   -0.133006    0.011595  
     -5.853069 -1.328206  7.240335    -0.004479    0.003076    0.011257  
     -1.750047  5.954885  7.168937     0.159679    0.023677    0.010847  
      3.384974  1.201572  3.381402     0.116827   -0.170484   -0.034589  
      3.695540  0.896815  6.612118     0.004044   -0.033596    0.018463  
      4.542883  3.391313  6.990624     0.012820   -0.033580    0.206209  
     -4.603408 -1.840046  8.148086     0.010604    0.018311   -0.024829  
     -1.872678 -0.249737  8.201292     0.002595    0.006161    0.012044  
     -1.867605 -0.305489 11.362756     0.035229   -0.002207    0.070611  
     -0.663743  5.030978  6.385622     0.057053   -0.060342   -0.078305  
     -0.606524  1.961685  6.472553    -0.030921   -0.042811    0.043848  
     -0.567268  1.968216  3.341940    -0.086742   -0.030455   -0.052818  
      0.730847 -1.935740  8.223856     0.008954   -0.032558   -0.113183  
      0.756338 -1.942338 11.438888    -0.000886   -0.060179    0.085098  
      0.882123 -4.997057  8.303684    -0.073418   -0.017201    0.013459  
      2.090809  0.234289  3.396049     0.042354    0.046112   -0.071235  
      4.928360  1.878161  6.465079    -0.079169   -0.009341   -0.110080  
 
  62 f  =   13.222132 THz    83.077108 2PiTHz  441.042863 cm-1    54.682321 meV
             X         Y         Z           dx          dy          dz
      2.124835  0.228444  6.506617     0.032408   -0.056646    0.005469  
      0.324923 -4.154552  4.773083     0.000135   -0.018432   -0.013679  
      1.216448 -2.361878  4.804560    -0.002576   -0.000825    0.018528  
      0.258634 -1.981773  5.163292     0.000681    0.001024    0.015031  
      1.429444 -2.439315  3.740089    -0.004653    0.003377    0.008085  
      1.955797 -2.677575  5.536787     0.007759    0.002096    0.003299  
     -5.025865 -1.764611  9.717240     0.251520    0.167908    0.011625  
     -4.204110 -3.378587  7.788823    -0.083403    0.024167   -0.025351  
     -3.337605 -0.865251  7.872005     0.060815   -0.074216    0.315304  
     -1.756439  0.131940  9.791705    -0.231310   -0.358486    0.004339  
     -1.743834  1.344936  2.425766    -0.045402    0.133643    0.044649  
     -1.717384  1.122339  7.345692     0.056846    0.010494   -0.046429  
     -1.042630  1.896660  4.895063    -0.102404   -0.118263   -0.030116  
     -0.787153  3.520998  6.967360    -0.092165    0.019999    0.202006  
     -0.739284 -1.338415  7.785064    -0.007259    0.027549    0.161865  
     -0.526567 -1.044511 11.900521     0.025979    0.048076   -0.003225  
     -4.466507  1.934636  9.652422    -0.009290   -0.012157    0.006990  
      0.725398 -3.493559  7.691168     0.044862   -0.003653    0.080059  
      0.845778  5.570662  6.658857    -0.156579    0.304662   -0.286649  
      0.773244  1.101422  3.074898    -0.001787   -0.042347    0.030215  
      0.880396 -1.867291  9.832408    -0.013924   -0.013203   -0.032433  
      0.879557  1.426713  6.692550    -0.029230   -0.049185    0.051345  
      1.478051 -4.920191  9.804119    -0.046574    0.029282   -0.008734  
      1.927717 -1.148177  7.532018    -0.012457    0.000718    0.036814  
      1.949155 -0.513824  4.851019     0.011311    0.082548   -0.012263  
     -2.090220  1.056704 12.225170    -0.163458   -0.092900    0.007352  
     -5.853069 -1.328206  7.240335    -0.046933   -0.150950    0.012442  
     -1.750047  5.954885  7.168937     0.221466    0.061786   -0.010428  
      3.384974  1.201572  3.381402     0.067115   -0.102622   -0.036753  
      3.695540  0.896815  6.612118     0.009726   -0.008853   -0.004765  
      4.542883  3.391313  6.990624     0.174922    0.008016   -0.006166  
     -4.603408 -1.840046  8.148086    -0.005075    0.044098    0.009538  
     -1.872678 -0.249737  8.201292     0.012676    0.089685   -0.002907  
     -1.867605 -0.305489 11.362756    -0.010347   -0.016522    0.007101  
     -0.663743  5.030978  6.385622     0.075301   -0.051828   -0.030128  
     -0.606524  1.961685  6.472553     0.035719    0.089938   -0.095888  
     -0.567268  1.968216  3.341940     0.038941    0.050509   -0.037983  
      0.730847 -1.935740  8.223856    -0.052968    0.010131   -0.010512  
      0.756338 -1.942338 11.438888    -0.058346   -0.034794   -0.112053  
      0.882123 -4.997057  8.303684    -0.046230   -0.028763    0.016565  
      2.090809  0.234289  3.396049     0.079049   -0.017681   -0.069310  
      4.928360  1.878161  6.465079    -0.011351    0.012724   -0.040085  
 
  63 f  =   12.860345 THz    80.803933 2PiTHz  428.974947 cm-1    53.186091 meV
             X         Y         Z           dx          dy          dz
      2.124835  0.228444  6.506617    -0.040937    0.053746    0.036757  
      0.324923 -4.154552  4.773083    -0.033749    0.058396   -0.007401  
      1.216448 -2.361878  4.804560     0.026844   -0.006486   -0.017695  
      0.258634 -1.981773  5.163292     0.013043   -0.009133   -0.012940  
      1.429444 -2.439315  3.740089     0.011090   -0.026547   -0.006156  
      1.955797 -2.677575  5.536787     0.009418   -0.027431   -0.016352  
     -5.025865 -1.764611  9.717240     0.155906    0.000401   -0.035154  
     -4.204110 -3.378587  7.788823     0.157804   -0.004869    0.182662  
     -3.337605 -0.865251  7.872005    -0.004497   -0.042074    0.101151  
     -1.756439  0.131940  9.791705    -0.142310    0.162523    0.024314  
     -1.743834  1.344936  2.425766    -0.096880   -0.067400    0.038514  
     -1.717384  1.122339  7.345692     0.245311   -0.134493    0.004089  
     -1.042630  1.896660  4.895063     0.123965   -0.069462   -0.037042  
     -0.787153  3.520998  6.967360    -0.002562    0.028952    0.145883  
     -0.739284 -1.338415  7.785064     0.057331    0.110314   -0.174000  
     -0.526567 -1.044511 11.900521     0.063992    0.034283    0.225507  
     -4.466507  1.934636  9.652422     0.028040    0.002628   -0.000936  
      0.725398 -3.493559  7.691168     0.021541   -0.012015    0.254936  
      0.845778  5.570662  6.658857     0.023264   -0.019317   -0.070985  
      0.773244  1.101422  3.074898     0.054253    0.060252    0.096109  
      0.880396 -1.867291  9.832408     0.152053   -0.115507   -0.028981  
      0.879557  1.426713  6.692550    -0.126927   -0.201097   -0.011637  
      1.478051 -4.920191  9.804119     0.105704    0.231883   -0.023546  
      1.927717 -1.148177  7.532018    -0.097088    0.069958   -0.027222  
      1.949155 -0.513824  4.851019    -0.155829   -0.076468    0.029952  
     -2.090220  1.056704 12.225170     0.085338    0.050015   -0.115794  
     -5.853069 -1.328206  7.240335    -0.105858    0.140022   -0.020653  
     -1.750047  5.954885  7.168937    -0.135134   -0.023174   -0.018258  
      3.384974  1.201572  3.381402    -0.132812    0.192604   -0.077965  
      3.695540  0.896815  6.612118     0.017430   -0.024445    0.151172  
      4.542883  3.391313  6.990624     0.005076   -0.009556    0.025455  
     -4.603408 -1.840046  8.148086    -0.126740    0.006426   -0.151102  
     -1.872678 -0.249737  8.201292    -0.008815   -0.049775    0.049513  
     -1.867605 -0.305489 11.362756     0.109837   -0.078212   -0.014133  
     -0.663743  5.030978  6.385622    -0.053586    0.026146   -0.013213  
     -0.606524  1.961685  6.472553     0.004803    0.065800   -0.059817  
     -0.567268  1.968216  3.341940    -0.017752   -0.072249   -0.092085  
      0.730847 -1.935740  8.223856    -0.055404    0.031968   -0.063341  
      0.756338 -1.942338 11.438888    -0.058596   -0.044959   -0.083761  
      0.882123 -4.997057  8.303684     0.075165   -0.118773   -0.040591  
      2.090809  0.234289  3.396049    -0.037030   -0.051778    0.079766  
      4.928360  1.878161  6.465079    -0.022476    0.005064   -0.100521  
 
  64 f  =   12.703989 THz    79.821515 2PiTHz  423.759449 cm-1    52.539452 meV
             X         Y         Z           dx          dy          dz
      2.124835  0.228444  6.506617     0.010553   -0.003921    0.088861  
      0.324923 -4.154552  4.773083    -0.013017    0.033230   -0.000088  
      1.216448 -2.361878  4.804560     0.008023   -0.017286    0.003754  
      0.258634 -1.981773  5.163292    -0.003004   -0.030938    0.005418  
      1.429444 -2.439315  3.740089    -0.007256   -0.022507   -0.000223  
      1.955797 -2.677575  5.536787     0.002029   -0.032815   -0.006010  
     -5.025865 -1.764611  9.717240    -0.151760    0.148114   -0.042830  
     -4.204110 -3.378587  7.788823    -0.002507    0.002805   -0.088318  
     -3.337605 -0.865251  7.872005     0.071449   -0.025900    0.028217  
     -1.756439  0.131940  9.791705     0.005118   -0.103054    0.016867  
     -1.743834  1.344936  2.425766    -0.095393    0.078069   -0.004603  
     -1.717384  1.122339  7.345692    -0.207540    0.130452   -0.054096  
     -1.042630  1.896660  4.895063     0.060667   -0.185873   -0.019525  
     -0.787153  3.520998  6.967360     0.033539    0.019592    0.271740  
     -0.739284 -1.338415  7.785064    -0.173574   -0.250047    0.070212  
     -0.526567 -1.044511 11.900521     0.018728   -0.008548   -0.100831  
     -4.466507  1.934636  9.652422     0.014822    0.008440    0.000601  
      0.725398 -3.493559  7.691168    -0.042649    0.018084    0.039928  
      0.845778  5.570662  6.658857     0.067713   -0.161718    0.004327  
      0.773244  1.101422  3.074898     0.018788    0.071663    0.124005  
      0.880396 -1.867291  9.832408    -0.040497    0.057696   -0.029654  
      0.879557  1.426713  6.692550     0.029369    0.130755   -0.081200  
      1.478051 -4.920191  9.804119     0.219804   -0.020475   -0.014461  
      1.927717 -1.148177  7.532018     0.217390   -0.121015    0.040502  
      1.949155 -0.513824  4.851019    -0.072880   -0.047895   -0.014866  
     -2.090220  1.056704 12.225170     0.215099    0.166143   -0.004773  
     -5.853069 -1.328206  7.240335    -0.058797   -0.112412    0.099323  
     -1.750047  5.954885  7.168937    -0.113548   -0.141042   -0.050589  
      3.384974  1.201572  3.381402    -0.124923    0.192592    0.029588  
      3.695540  0.896815  6.612118     0.066396   -0.067716    0.108102  
      4.542883  3.391313  6.990624     0.083018    0.005376    0.212386  
     -4.603408 -1.840046  8.148086     0.087853    0.009845   -0.051186  
     -1.872678 -0.249737  8.201292     0.065264    0.105659   -0.033488  
     -1.867605 -0.305489 11.362756    -0.005603    0.035169    0.090727  
     -0.663743  5.030978  6.385622    -0.000959   -0.101280   -0.105561  
     -0.606524  1.961685  6.472553    -0.057579    0.102082   -0.013808  
     -0.567268  1.968216  3.341940    -0.073790    0.014853   -0.105462  
      0.730847 -1.935740  8.223856     0.021152    0.041696   -0.068600  
      0.756338 -1.942338 11.438888     0.001663   -0.055427   -0.036851  
      0.882123 -4.997057  8.303684     0.032343    0.040429    0.018078  
      2.090809  0.234289  3.396049    -0.042787   -0.105104   -0.108095  
      4.928360  1.878161  6.465079    -0.060492    0.096665   -0.082635  
 
  65 f  =   12.526044 THz    78.703455 2PiTHz  417.823850 cm-1    51.803532 meV
             X         Y         Z           dx          dy          dz
      2.124835  0.228444  6.506617     0.011780    0.033562   -0.036764  
      0.324923 -4.154552  4.773083    -0.007738    0.014663   -0.008610  
      1.216448 -2.361878  4.804560     0.002910    0.000893    0.000567  
      0.258634 -1.981773  5.163292     0.004355    0.001172    0.003671  
      1.429444 -2.439315  3.740089    -0.002049   -0.002667    0.000027  
      1.955797 -2.677575  5.536787     0.009588   -0.003819   -0.010207  
     -5.025865 -1.764611  9.717240    -0.186512   -0.037561   -0.040741  
     -4.204110 -3.378587  7.788823     0.043898   -0.010491    0.095441  
     -3.337605 -0.865251  7.872005     0.007822    0.052167   -0.159300  
     -1.756439  0.131940  9.791705     0.177118   -0.065166    0.031414  
     -1.743834  1.344936  2.425766    -0.072793   -0.066245   -0.032723  
     -1.717384  1.122339  7.345692    -0.073918   -0.042282   -0.030375  
     -1.042630  1.896660  4.895063     0.222487    0.025225    0.018598  
     -0.787153  3.520998  6.967360    -0.002822    0.009470    0.024820  
     -0.739284 -1.338415  7.785064     0.037384    0.026142    0.171098  
     -0.526567 -1.044511 11.900521     0.022805   -0.038618   -0.281247  
     -4.466507  1.934636  9.652422     0.009137   -0.000529    0.005164  
      0.725398 -3.493559  7.691168     0.043576   -0.001800    0.329352  
      0.845778  5.570662  6.658857    -0.073761    0.118052    0.175376  
      0.773244  1.101422  3.074898     0.032875    0.085543    0.072914  
      0.880396 -1.867291  9.832408    -0.282319   -0.131923   -0.010764  
      0.879557  1.426713  6.692550    -0.006047   -0.021034   -0.131773  
      1.478051 -4.920191  9.804119     0.013228    0.245697   -0.016587  
      1.927717 -1.148177  7.532018    -0.024248    0.006247   -0.056814  
      1.949155 -0.513824  4.851019    -0.021293   -0.025568    0.031055  
     -2.090220  1.056704 12.225170    -0.104270   -0.017937   -0.029055  
     -5.853069 -1.328206  7.240335    -0.049908    0.019277    0.106253  
     -1.750047  5.954885  7.168937     0.298593    0.122793    0.049964  
      3.384974  1.201572  3.381402     0.008105   -0.088303   -0.196000  
      3.695540  0.896815  6.612118     0.008579    0.002507    0.101689  
      4.542883  3.391313  6.990624     0.011881    0.002823   -0.173396  
     -4.603408 -1.840046  8.148086     0.069360    0.011823   -0.020707  
     -1.872678 -0.249737  8.201292     0.036509   -0.016284    0.092526  
     -1.867605 -0.305489 11.362756    -0.021893   -0.031568    0.028622  
     -0.663743  5.030978  6.385622     0.043991   -0.017671   -0.100543  
     -0.606524  1.961685  6.472553    -0.030787   -0.020562    0.084896  
     -0.567268  1.968216  3.341940    -0.098194   -0.056563   -0.051972  
      0.730847 -1.935740  8.223856     0.050358    0.021148    0.055796  
      0.756338 -1.942338 11.438888     0.094094   -0.010166   -0.089776  
      0.882123 -4.997057  8.303684    -0.091429   -0.092458    0.053213  
      2.090809  0.234289  3.396049    -0.048487    0.009428    0.075966  
      4.928360  1.878161  6.465079    -0.045686    0.034349   -0.125636  
 
  66 f  =   12.216947 THz    76.761341 2PiTHz  407.513485 cm-1    50.525210 meV
             X         Y         Z           dx          dy          dz
      2.124835  0.228444  6.506617     0.100450    0.058546    0.043764  
      0.324923 -4.154552  4.773083     0.034571   -0.043280   -0.003750  
      1.216448 -2.361878  4.804560    -0.036628   -0.003221    0.004494  
      0.258634 -1.981773  5.163292    -0.014309    0.017419    0.000868  
      1.429444 -2.439315  3.740089    -0.016539    0.018443   -0.000142  
      1.955797 -2.677575  5.536787    -0.009172    0.005228   -0.004441  
     -5.025865 -1.764611  9.717240    -0.039261   -0.153939   -0.065053  
     -4.204110 -3.378587  7.788823    -0.025004   -0.008242    0.246290  
     -3.337605 -0.865251  7.872005     0.081076   -0.093324   -0.083264  
     -1.756439  0.131940  9.791705     0.155584    0.061024    0.042927  
     -1.743834  1.344936  2.425766    -0.058243    0.039559    0.007474  
     -1.717384  1.122339  7.345692     0.140549   -0.020132   -0.052945  
     -1.042630  1.896660  4.895063    -0.207635    0.147225   -0.008523  
     -0.787153  3.520998  6.967360    -0.059921    0.001716    0.047718  
     -0.739284 -1.338415  7.785064    -0.077986   -0.022124    0.077545  
     -0.526567 -1.044511 11.900521     0.145515    0.120606   -0.078693  
     -4.466507  1.934636  9.652422    -0.015557    0.002805    0.004310  
      0.725398 -3.493559  7.691168    -0.036161    0.027061    0.110239  
      0.845778  5.570662  6.658857    -0.070516    0.045355    0.176969  
      0.773244  1.101422  3.074898     0.080178    0.063935   -0.174178  
      0.880396 -1.867291  9.832408    -0.048266    0.132001   -0.048055  
      0.879557  1.426713  6.692550    -0.022739   -0.062857    0.146016  
      1.478051 -4.920191  9.804119    -0.219278   -0.194188   -0.027620  
      1.927717 -1.148177  7.532018     0.082157    0.008339   -0.003287  
      1.949155 -0.513824  4.851019     0.158736    0.015523    0.035523  
     -2.090220  1.056704 12.225170     0.082765   -0.064015   -0.010481  
     -5.853069 -1.328206  7.240335    -0.166467    0.049892    0.078884  
     -1.750047  5.954885  7.168937     0.081522   -0.034857    0.047978  
      3.384974  1.201572  3.381402     0.005767   -0.000893    0.189169  
      3.695540  0.896815  6.612118     0.024686   -0.011138   -0.150624  
      4.542883  3.391313  6.990624    -0.015993   -0.013038    0.276235  
     -4.603408 -1.840046  8.148086    -0.079539    0.056078   -0.146276  
     -1.872678 -0.249737  8.201292     0.021035    0.125147    0.055640  
     -1.867605 -0.305489 11.362756     0.049810   -0.143977    0.014770  
     -0.663743  5.030978  6.385622    -0.048211   -0.068362   -0.116808  
     -0.606524  1.961685  6.472553     0.070556    0.086828   -0.094764  
     -0.567268  1.968216  3.341940    -0.022121   -0.081673    0.016707  
      0.730847 -1.935740  8.223856    -0.036303    0.136207   -0.102520  
      0.756338 -1.942338 11.438888    -0.045137   -0.130596   -0.102747  
      0.882123 -4.997057  8.303684     0.009266   -0.082775   -0.157650  
      2.090809  0.234289  3.396049     0.072703   -0.017970    0.021625  
      4.928360  1.878161  6.465079    -0.057599    0.053289   -0.022357  
 
  67 f  =   11.989488 THz    75.332173 2PiTHz  399.926263 cm-1    49.584515 meV
             X         Y         Z           dx          dy          dz
      2.124835  0.228444  6.506617    -0.019481   -0.040368    0.176723  
      0.324923 -4.154552  4.773083     0.006761    0.002425    0.038377  
      1.216448 -2.361878  4.804560     0.000327   -0.001621   -0.037324  
      0.258634 -1.981773  5.163292     0.005757    0.005140   -0.008602  
      1.429444 -2.439315  3.740089    -0.015597   -0.015335   -0.023041  
      1.955797 -2.677575  5.536787    -0.002522   -0.003552   -0.018318  
     -5.025865 -1.764611  9.717240     0.046522   -0.017413   -0.044376  
     -4.204110 -3.378587  7.788823    -0.049436   -0.014413    0.006380  
     -3.337605 -0.865251  7.872005     0.002298    0.016432    0.097903  
     -1.756439  0.131940  9.791705    -0.055529   -0.032665    0.007427  
     -1.743834  1.344936  2.425766    -0.061631    0.192174    0.040924  
     -1.717384  1.122339  7.345692     0.068367   -0.119353   -0.058385  
     -1.042630  1.896660  4.895063    -0.076173   -0.011973    0.042721  
     -0.787153  3.520998  6.967360    -0.005121    0.055417    0.020492  
     -0.739284 -1.338415  7.785064    -0.045818   -0.033239   -0.272869  
     -0.526567 -1.044511 11.900521    -0.011040   -0.046406   -0.210833  
     -4.466507  1.934636  9.652422     0.008063    0.003096   -0.011803  
      0.725398 -3.493559  7.691168     0.235033    0.186637    0.057711  
      0.845778  5.570662  6.658857     0.050426   -0.059839   -0.018475  
      0.773244  1.101422  3.074898     0.042480    0.024005   -0.143010  
      0.880396 -1.867291  9.832408     0.002187   -0.134432    0.091651  
      0.879557  1.426713  6.692550    -0.035927   -0.031853   -0.060286  
      1.478051 -4.920191  9.804119     0.061484   -0.037310   -0.090331  
      1.927717 -1.148177  7.532018    -0.043993   -0.233411   -0.226091  
      1.949155 -0.513824  4.851019     0.052956   -0.013102    0.053954  
     -2.090220  1.056704 12.225170    -0.029394   -0.033512    0.170432  
     -5.853069 -1.328206  7.240335     0.058344    0.162451   -0.032919  
     -1.750047  5.954885  7.168937    -0.043516   -0.060915   -0.003704  
      3.384974  1.201572  3.381402     0.068317   -0.133663    0.053245  
      3.695540  0.896815  6.612118    -0.034013    0.021792    0.052972  
      4.542883  3.391313  6.990624    -0.023874   -0.077542   -0.023722  
     -4.603408 -1.840046  8.148086     0.039940   -0.007614   -0.064797  
     -1.872678 -0.249737  8.201292     0.015967   -0.063438    0.014007  
     -1.867605 -0.305489 11.362756    -0.046623    0.094682    0.083427  
     -0.663743  5.030978  6.385622     0.042346    0.067841   -0.068297  
     -0.606524  1.961685  6.472553    -0.028883    0.082433    0.051727  
     -0.567268  1.968216  3.341940     0.006995   -0.032424    0.092959  
      0.730847 -1.935740  8.223856    -0.109266    0.231391    0.167999  
      0.756338 -1.942338 11.438888     0.076727   -0.105269    0.187792  
      0.882123 -4.997057  8.303684    -0.103482    0.262238   -0.071872  
      2.090809  0.234289  3.396049    -0.014505   -0.097438    0.046603  
      4.928360  1.878161  6.465079     0.002643   -0.065021   -0.218969  
 
  68 f  =   11.866466 THz    74.559205 2PiTHz  395.822700 cm-1    49.075738 meV
             X         Y         Z           dx          dy          dz
      2.124835  0.228444  6.506617    -0.052216   -0.005687   -0.024569  
      0.324923 -4.154552  4.773083    -0.040435    0.031466   -0.021525  
      1.216448 -2.361878  4.804560     0.037052   -0.008473    0.023543  
      0.258634 -1.981773  5.163292     0.022215   -0.003881    0.013802  
      1.429444 -2.439315  3.740089     0.018859    0.003518    0.011279  
      1.955797 -2.677575  5.536787     0.024111    0.000862    0.010353  
     -5.025865 -1.764611  9.717240    -0.024323   -0.090483    0.085154  
     -4.204110 -3.378587  7.788823     0.036010    0.024664    0.062693  
     -3.337605 -0.865251  7.872005    -0.014820   -0.168118   -0.066082  
     -1.756439  0.131940  9.791705     0.155054    0.044531   -0.094522  
     -1.743834  1.344936  2.425766    -0.088365    0.091413    0.109910  
     -1.717384  1.122339  7.345692     0.148502    0.141721    0.160755  
     -1.042630  1.896660  4.895063    -0.069348    0.046082   -0.083721  
     -0.787153  3.520998  6.967360    -0.112864   -0.011401   -0.071490  
     -0.739284 -1.338415  7.785064    -0.080179   -0.108545    0.226914  
     -0.526567 -1.044511 11.900521    -0.010012   -0.056395    0.046680  
     -4.466507  1.934636  9.652422     0.000922   -0.014839    0.003527  
      0.725398 -3.493559  7.691168    -0.104896    0.077095    0.029266  
      0.845778  5.570662  6.658857     0.023637    0.074093    0.151595  
      0.773244  1.101422  3.074898     0.031154   -0.064465    0.159886  
      0.880396 -1.867291  9.832408    -0.115979   -0.108098    0.020946  
      0.879557  1.426713  6.692550    -0.013644    0.023811    0.114123  
      1.478051 -4.920191  9.804119     0.147010    0.044109   -0.004235  
      1.927717 -1.148177  7.532018     0.177697   -0.104687   -0.017687  
      1.949155 -0.513824  4.851019    -0.145758    0.067745   -0.028537  
     -2.090220  1.056704 12.225170    -0.178270   -0.215857    0.111759  
     -5.853069 -1.328206  7.240335     0.047300    0.113358   -0.126409  
     -1.750047  5.954885  7.168937    -0.135284   -0.077701   -0.091603  
      3.384974  1.201572  3.381402     0.017161    0.034708   -0.052659  
      3.695540  0.896815  6.612118    -0.005924   -0.026960    0.121176  
      4.542883  3.391313  6.990624     0.019347   -0.001679   -0.080410  
     -4.603408 -1.840046  8.148086    -0.186674   -0.034116    0.103456  
     -1.872678 -0.249737  8.201292    -0.113001    0.009742   -0.163853  
     -1.867605 -0.305489 11.362756     0.117697    0.000474   -0.182477  
     -0.663743  5.030978  6.385622     0.122575   -0.008454    0.115731  
     -0.606524  1.961685  6.472553     0.021913    0.057300   -0.195632  
     -0.567268  1.968216  3.341940     0.094502    0.002603   -0.090532  
      0.730847 -1.935740  8.223856     0.054694    0.134274    0.042735  
      0.756338 -1.942338 11.438888     0.005205    0.000214    0.009213  
      0.882123 -4.997057  8.303684     0.025794    0.134393    0.020188  
      2.090809  0.234289  3.396049     0.135703   -0.083355   -0.112785  
      4.928360  1.878161  6.465079    -0.022987   -0.022003   -0.053450  
 
  69 f  =   11.747158 THz    73.809569 2PiTHz  391.843005 cm-1    48.582319 meV
             X         Y         Z           dx          dy          dz
      2.124835  0.228444  6.506617     0.011320    0.129584    0.050521  
      0.324923 -4.154552  4.773083    -0.049542    0.049270    0.040701  
      1.216448 -2.361878  4.804560     0.043192   -0.023005   -0.034889  
      0.258634 -1.981773  5.163292     0.028107    0.002806   -0.025442  
      1.429444 -2.439315  3.740089     0.021488   -0.027708   -0.015979  
      1.955797 -2.677575  5.536787     0.028763   -0.004007   -0.021246  
     -5.025865 -1.764611  9.717240     0.065651    0.132595    0.028502  
     -4.204110 -3.378587  7.788823     0.005699    0.055342   -0.018935  
     -3.337605 -0.865251  7.872005     0.032176   -0.013030   -0.020652  
     -1.756439  0.131940  9.791705     0.174616    0.012221   -0.026318  
     -1.743834  1.344936  2.425766    -0.088292   -0.063597    0.144365  
     -1.717384  1.122339  7.345692    -0.043176    0.049198    0.115699  
     -1.042630  1.896660  4.895063     0.153808   -0.064674   -0.047144  
     -0.787153  3.520998  6.967360     0.183654   -0.115309    0.116236  
     -0.739284 -1.338415  7.785064     0.038073    0.010100   -0.002908  
     -0.526567 -1.044511 11.900521     0.028447    0.235012   -0.096178  
     -4.466507  1.934636  9.652422     0.014859   -0.014466   -0.010703  
      0.725398 -3.493559  7.691168    -0.056317    0.052487   -0.026045  
      0.845778  5.570662  6.658857    -0.086224   -0.008305    0.016280  
      0.773244  1.101422  3.074898    -0.034281   -0.103985    0.109332  
      0.880396 -1.867291  9.832408     0.042904    0.087041    0.062975  
      0.879557  1.426713  6.692550     0.001578    0.003078   -0.103460  
      1.478051 -4.920191  9.804119    -0.128434   -0.100373   -0.076446  
      1.927717 -1.148177  7.532018    -0.105800    0.009901   -0.142644  
      1.949155 -0.513824  4.851019    -0.173672   -0.004146    0.072124  
     -2.090220  1.056704 12.225170     0.176996   -0.101061    0.151460  
     -5.853069 -1.328206  7.240335     0.028819   -0.099733   -0.152755  
     -1.750047  5.954885  7.168937     0.057949    0.262694   -0.158366  
      3.384974  1.201572  3.381402     0.028389   -0.017783    0.018963  
      3.695540  0.896815  6.612118     0.001425    0.028818   -0.005910  
      4.542883  3.391313  6.990624     0.074732   -0.042932    0.097629  
     -4.603408 -1.840046  8.148086    -0.055766    0.097494   -0.006878  
     -1.872678 -0.249737  8.201292     0.039716   -0.057642    0.002442  
     -1.867605 -0.305489 11.362756    -0.177608   -0.023055   -0.100974  
     -0.663743  5.030978  6.385622    -0.127886   -0.149849    0.105262  
     -0.606524  1.961685  6.472553    -0.042639   -0.205353   -0.056898  
     -0.567268  1.968216  3.341940     0.073418    0.049719   -0.109167  
      0.730847 -1.935740  8.223856     0.033342    0.069163    0.111624  
      0.756338 -1.942338 11.438888    -0.184411   -0.027319    0.092192  
      0.882123 -4.997057  8.303684     0.016748    0.020688   -0.202787  
      2.090809  0.234289  3.396049     0.031674    0.005511    0.167793  
      4.928360  1.878161  6.465079     0.063777   -0.056835   -0.069507  
 
  70 f  =   11.652371 THz    73.214006 2PiTHz  388.681258 cm-1    48.190312 meV
             X         Y         Z           dx          dy          dz
      2.124835  0.228444  6.506617     0.026441   -0.081053    0.050379  
      0.324923 -4.154552  4.773083     0.077901   -0.075597    0.019096  
      1.216448 -2.361878  4.804560    -0.073708    0.010738   -0.014870  
      0.258634 -1.981773  5.163292    -0.041142    0.007600   -0.007662  
      1.429444 -2.439315  3.740089    -0.043652   -0.002121   -0.010003  
      1.955797 -2.677575  5.536787    -0.041015    0.009700   -0.004515  
     -5.025865 -1.764611  9.717240    -0.023358   -0.060574    0.000380  
     -4.204110 -3.378587  7.788823     0.232463    0.027582    0.106045  
     -3.337605 -0.865251  7.872005     0.036194   -0.128737    0.039334  
     -1.756439  0.131940  9.791705     0.136181   -0.082505   -0.037526  
     -1.743834  1.344936  2.425766    -0.085153   -0.134024   -0.000301  
     -1.717384  1.122339  7.345692    -0.050415    0.146759    0.047302  
     -1.042630  1.896660  4.895063    -0.028634    0.044574   -0.014988  
     -0.787153  3.520998  6.967360    -0.107376   -0.017572   -0.003063  
     -0.739284 -1.338415  7.785064     0.043927    0.047877    0.022558  
     -0.526567 -1.044511 11.900521    -0.108654    0.076529    0.077935  
     -4.466507  1.934636  9.652422    -0.020413    0.022477   -0.001040  
      0.725398 -3.493559  7.691168     0.175594   -0.036027   -0.031585  
      0.845778  5.570662  6.658857     0.086471   -0.087290    0.115148  
      0.773244  1.101422  3.074898    -0.012697    0.179945   -0.042068  
      0.880396 -1.867291  9.832408     0.219377   -0.022791    0.025352  
      0.879557  1.426713  6.692550     0.058778    0.047272    0.104313  
      1.478051 -4.920191  9.804119     0.057549    0.110549   -0.032207  
      1.927717 -1.148177  7.532018    -0.122389    0.019922    0.032782  
      1.949155 -0.513824  4.851019     0.264384   -0.044472   -0.022060  
     -2.090220  1.056704 12.225170     0.095575    0.044077    0.131648  
     -5.853069 -1.328206  7.240335    -0.015145   -0.087914   -0.172450  
     -1.750047  5.954885  7.168937     0.092467   -0.088253    0.097592  
      3.384974  1.201572  3.381402     0.001126   -0.100137    0.051183  
      3.695540  0.896815  6.612118     0.009333   -0.018471    0.061524  
      4.542883  3.391313  6.990624     0.204692   -0.000040   -0.091835  
     -4.603408 -1.840046  8.148086    -0.134007   -0.016724   -0.073495  
     -1.872678 -0.249737  8.201292    -0.017281    0.057568   -0.129530  
     -1.867605 -0.305489 11.362756    -0.117485    0.182059   -0.011720  
     -0.663743  5.030978  6.385622     0.100881   -0.063938    0.006688  
     -0.606524  1.961685  6.472553     0.071069    0.034998   -0.026977  
     -0.567268  1.968216  3.341940    -0.197692    0.107641   -0.088275  
      0.730847 -1.935740  8.223856    -0.023993   -0.094149    0.096432  
      0.756338 -1.942338 11.438888    -0.260057    0.079707   -0.021789  
      0.882123 -4.997057  8.303684    -0.088082   -0.038212    0.045870  
      2.090809  0.234289  3.396049    -0.169307    0.020124   -0.057348  
      4.928360  1.878161  6.465079    -0.012027   -0.045556   -0.134978  
 
  71 f  =   11.522685 THz    72.399166 2PiTHz  384.355403 cm-1    47.653975 meV
             X         Y         Z           dx          dy          dz
      2.124835  0.228444  6.506617     0.052272    0.106466    0.232261  
      0.324923 -4.154552  4.773083     0.037222   -0.054797    0.010114  
      1.216448 -2.361878  4.804560    -0.045521   -0.017444    0.005500  
      0.258634 -1.981773  5.163292    -0.031974   -0.020848    0.000248  
      1.429444 -2.439315  3.740089    -0.028787   -0.023119    0.001658  
      1.955797 -2.677575  5.536787    -0.025690   -0.011221    0.004857  
     -5.025865 -1.764611  9.717240    -0.020412    0.195055    0.042772  
     -4.204110 -3.378587  7.788823    -0.036489   -0.028904    0.035557  
     -3.337605 -0.865251  7.872005    -0.115820    0.114411   -0.046875  
     -1.756439  0.131940  9.791705    -0.062856    0.029995   -0.000523  
     -1.743834  1.344936  2.425766    -0.123442   -0.041394    0.025461  
     -1.717384  1.122339  7.345692     0.052849    0.016622    0.186792  
     -1.042630  1.896660  4.895063    -0.099821    0.279084   -0.056815  
     -0.787153  3.520998  6.967360    -0.024241   -0.124412   -0.027645  
     -0.739284 -1.338415  7.785064     0.063070    0.134497   -0.094965  
     -0.526567 -1.044511 11.900521    -0.053233   -0.135135   -0.035551  
     -4.466507  1.934636  9.652422    -0.019050    0.001193    0.000658  
      0.725398 -3.493559  7.691168     0.104580   -0.035061    0.043593  
      0.845778  5.570662  6.658857    -0.043237    0.144046   -0.119065  
      0.773244  1.101422  3.074898     0.148470    0.172162   -0.004135  
      0.880396 -1.867291  9.832408    -0.018663   -0.026734    0.017747  
      0.879557  1.426713  6.692550     0.050540    0.129676    0.126622  
      1.478051 -4.920191  9.804119    -0.004762   -0.019658   -0.023253  
      1.927717 -1.148177  7.532018    -0.038456   -0.052876   -0.029667  
      1.949155 -0.513824  4.851019     0.082571    0.016104    0.004674  
     -2.090220  1.056704 12.225170     0.047251    0.077490   -0.064669  
     -5.853069 -1.328206  7.240335     0.103005   -0.043367    0.028865  
     -1.750047  5.954885  7.168937     0.020858    0.042216   -0.242191  
      3.384974  1.201572  3.381402    -0.113330    0.123424    0.083187  
      3.695540  0.896815  6.612118     0.089720   -0.059910   -0.032641  
      4.542883  3.391313  6.990624    -0.060734    0.053370    0.037739  
     -4.603408 -1.840046  8.148086     0.048256   -0.079801    0.171245  
     -1.872678 -0.249737  8.201292    -0.108497   -0.075068    0.066509  
     -1.867605 -0.305489 11.362756     0.060016    0.055522   -0.018598  
     -0.663743  5.030978  6.385622     0.097475   -0.227739   -0.011592  
     -0.606524  1.961685  6.472553    -0.061155   -0.217979   -0.064043  
     -0.567268  1.968216  3.341940    -0.036010   -0.104706   -0.125778  
      0.730847 -1.935740  8.223856    -0.026867   -0.068741    0.018824  
      0.756338 -1.942338 11.438888     0.145142    0.061876    0.049861  
      0.882123 -4.997057  8.303684    -0.058955   -0.098104   -0.016911  
      2.090809  0.234289  3.396049     0.044445   -0.153996   -0.137136  
      4.928360  1.878161  6.465079    -0.067333    0.143604   -0.063524  
 
  72 f  =   11.432865 THz    71.834808 2PiTHz  381.359321 cm-1    47.282508 meV
             X         Y         Z           dx          dy          dz
      2.124835  0.228444  6.506617    -0.106903    0.022169   -0.116357  
      0.324923 -4.154552  4.773083     0.059196   -0.079681   -0.012201  
      1.216448 -2.361878  4.804560    -0.051058    0.014664    0.022820  
      0.258634 -1.981773  5.163292    -0.030545    0.010553    0.005863  
      1.429444 -2.439315  3.740089    -0.023034    0.029209    0.011397  
      1.955797 -2.677575  5.536787    -0.021303    0.032826    0.016917  
     -5.025865 -1.764611  9.717240     0.209728    0.204465   -0.027906  
     -4.204110 -3.378587  7.788823     0.150810   -0.077576   -0.152480  
     -3.337605 -0.865251  7.872005    -0.187061    0.089556    0.148268  
     -1.756439  0.131940  9.791705     0.101471    0.073416   -0.016103  
     -1.743834  1.344936  2.425766    -0.038155    0.173654   -0.113591  
     -1.717384  1.122339  7.345692    -0.020140   -0.100623    0.085670  
     -1.042630  1.896660  4.895063     0.024987   -0.018346    0.043449  
     -0.787153  3.520998  6.967360     0.184178    0.056160   -0.007878  
     -0.739284 -1.338415  7.785064     0.057560    0.038171    0.060927  
     -0.526567 -1.044511 11.900521    -0.004709    0.061064   -0.054101  
     -4.466507  1.934636  9.652422    -0.025784    0.003871    0.003564  
      0.725398 -3.493559  7.691168    -0.174459   -0.012225    0.092146  
      0.845778  5.570662  6.658857     0.001794   -0.025095    0.000294  
      0.773244  1.101422  3.074898     0.034405    0.071338   -0.066103  
      0.880396 -1.867291  9.832408    -0.088313   -0.027090    0.010152  
      0.879557  1.426713  6.692550     0.019594    0.113894   -0.037455  
      1.478051 -4.920191  9.804119     0.006975   -0.060580   -0.023444  
      1.927717 -1.148177  7.532018     0.129821    0.001843    0.033805  
      1.949155 -0.513824  4.851019     0.198877    0.004761   -0.036293  
     -2.090220  1.056704 12.225170    -0.024745   -0.156944    0.044409  
     -5.853069 -1.328206  7.240335    -0.024635    0.063537   -0.003295  
     -1.750047  5.954885  7.168937    -0.066254   -0.057920    0.115107  
      3.384974  1.201572  3.381402     0.050836    0.013423    0.091177  
      3.695540  0.896815  6.612118     0.049587   -0.196899    0.020974  
      4.542883  3.391313  6.990624     0.200047    0.059375    0.076290  
     -4.603408 -1.840046  8.148086    -0.082817   -0.220971   -0.112187  
     -1.872678 -0.249737  8.201292    -0.149000   -0.201808    0.072708  
     -1.867605 -0.305489 11.362756    -0.053636   -0.082052   -0.129405  
     -0.663743  5.030978  6.385622    -0.036189    0.117320    0.013818  
     -0.606524  1.961685  6.472553    -0.098892   -0.007516    0.175270  
     -0.567268  1.968216  3.341940    -0.074673   -0.066105   -0.007955  
      0.730847 -1.935740  8.223856     0.113485    0.028990    0.013773  
      0.756338 -1.942338 11.438888    -0.029978    0.097875   -0.001337  
      0.882123 -4.997057  8.303684     0.083384   -0.053487   -0.037087  
      2.090809  0.234289  3.396049     0.048947    0.131372   -0.000965  
      4.928360  1.878161  6.465079    -0.175225    0.030588   -0.107771  
 
  73 f  =   11.245244 THz    70.655955 2PiTHz  375.100979 cm-1    46.506573 meV
             X         Y         Z           dx          dy          dz
      2.124835  0.228444  6.506617    -0.123351   -0.143561    0.184507  
      0.324923 -4.154552  4.773083     0.019518   -0.039601    0.003293  
      1.216448 -2.361878  4.804560    -0.015172   -0.008692   -0.000061  
      0.258634 -1.981773  5.163292    -0.012538   -0.005325   -0.006147  
      1.429444 -2.439315  3.740089    -0.008542    0.005338   -0.001439  
      1.955797 -2.677575  5.536787    -0.009817   -0.001067    0.004856  
     -5.025865 -1.764611  9.717240     0.050143    0.031070   -0.016879  
     -4.204110 -3.378587  7.788823     0.040619    0.085795   -0.104639  
     -3.337605 -0.865251  7.872005     0.041611   -0.163895   -0.071396  
     -1.756439  0.131940  9.791705     0.130185    0.072035    0.041325  
     -1.743834  1.344936  2.425766     0.074371    0.108079    0.009123  
     -1.717384  1.122339  7.345692    -0.070824   -0.045972    0.031538  
     -1.042630  1.896660  4.895063    -0.047649   -0.014691    0.028522  
     -0.787153  3.520998  6.967360     0.055869   -0.083461   -0.072379  
     -0.739284 -1.338415  7.785064     0.004414    0.143063    0.015860  
     -0.526567 -1.044511 11.900521     0.204039    0.116004   -0.126634  
     -4.466507  1.934636  9.652422    -0.022697   -0.001649    0.000720  
      0.725398 -3.493559  7.691168     0.163916    0.004009    0.035980  
      0.845778  5.570662  6.658857    -0.036637    0.065102   -0.006522  
      0.773244  1.101422  3.074898    -0.133282   -0.089069   -0.034771  
      0.880396 -1.867291  9.832408     0.016740    0.171649   -0.018342  
      0.879557  1.426713  6.692550     0.134778    0.185728   -0.058452  
      1.478051 -4.920191  9.804119     0.117241    0.255663    0.018705  
      1.927717 -1.148177  7.532018    -0.014343   -0.089306    0.103568  
      1.949155 -0.513824  4.851019     0.061172    0.073971   -0.012310  
     -2.090220  1.056704 12.225170    -0.099624    0.027465   -0.177235  
     -5.853069 -1.328206  7.240335    -0.088543    0.001600    0.007263  
     -1.750047  5.954885  7.168937    -0.133835   -0.042892   -0.083375  
      3.384974  1.201572  3.381402     0.014784    0.029274    0.022847  
      3.695540  0.896815  6.612118    -0.140576    0.119224    0.042765  
      4.542883  3.391313  6.990624     0.049624   -0.092039    0.030057  
     -4.603408 -1.840046  8.148086    -0.133709    0.058649   -0.053440  
     -1.872678 -0.249737  8.201292    -0.138873    0.000457    0.159627  
     -1.867605 -0.305489 11.362756     0.119597   -0.087007    0.006375  
     -0.663743  5.030978  6.385622    -0.039025   -0.085999    0.005632  
     -0.606524  1.961685  6.472553    -0.002967   -0.189071    0.052659  
     -0.567268  1.968216  3.341940     0.037131    0.210428    0.076187  
      0.730847 -1.935740  8.223856    -0.145127   -0.031625    0.040093  
      0.756338 -1.942338 11.438888     0.056555   -0.225012   -0.100626  
      0.882123 -4.997057  8.303684     0.104920   -0.018854    0.027721  
      2.090809  0.234289  3.396049    -0.048913    0.036451   -0.108869  
      4.928360  1.878161  6.465079     0.038133   -0.150046    0.010479  
 
  74 f  =   11.230414 THz    70.562774 2PiTHz  374.606298 cm-1    46.445241 meV
             X         Y         Z           dx          dy          dz
      2.124835  0.228444  6.506617    -0.006661   -0.036357   -0.110550  
      0.324923 -4.154552  4.773083    -0.022153    0.024533   -0.017129  
      1.216448 -2.361878  4.804560     0.015075   -0.003452    0.011708  
      0.258634 -1.981773  5.163292     0.007359   -0.013230    0.011565  
      1.429444 -2.439315  3.740089     0.016155   -0.009910    0.007819  
      1.955797 -2.677575  5.536787     0.002628   -0.008029    0.008447  
     -5.025865 -1.764611  9.717240    -0.048492    0.020904   -0.080291  
     -4.204110 -3.378587  7.788823    -0.094259   -0.024760   -0.010397  
     -3.337605 -0.865251  7.872005    -0.029783    0.129931    0.260282  
     -1.756439  0.131940  9.791705    -0.122073    0.007764   -0.083020  
     -1.743834  1.344936  2.425766     0.023572    0.014358    0.083478  
     -1.717384  1.122339  7.345692    -0.090637    0.066769    0.007573  
     -1.042630  1.896660  4.895063    -0.056298    0.084548    0.087357  
     -0.787153  3.520998  6.967360    -0.119631    0.005821   -0.068376  
     -0.739284 -1.338415  7.785064     0.085528    0.004132   -0.035001  
     -0.526567 -1.044511 11.900521     0.048227    0.105624   -0.052289  
     -4.466507  1.934636  9.652422     0.004751   -0.002447    0.002471  
      0.725398 -3.493559  7.691168    -0.138029   -0.055562   -0.067512  
      0.845778  5.570662  6.658857    -0.082581    0.132840    0.230378  
      0.773244  1.101422  3.074898     0.064218    0.032025    0.002073  
      0.880396 -1.867291  9.832408    -0.021706    0.134260    0.112600  
      0.879557  1.426713  6.692550     0.011897    0.038603   -0.016344  
      1.478051 -4.920191  9.804119     0.029672    0.149825   -0.086803  
      1.927717 -1.148177  7.532018    -0.112309    0.043119    0.035928  
      1.949155 -0.513824  4.851019    -0.094383   -0.002598   -0.071242  
     -2.090220  1.056704 12.225170     0.118667   -0.113658    0.033360  
     -5.853069 -1.328206  7.240335     0.004837    0.041355    0.006680  
     -1.750047  5.954885  7.168937     0.112323   -0.185309    0.088993  
      3.384974  1.201572  3.381402    -0.113962    0.197173    0.095816  
      3.695540  0.896815  6.612118    -0.047539    0.126246    0.163127  
      4.542883  3.391313  6.990624    -0.090259   -0.056625   -0.050911  
     -4.603408 -1.840046  8.148086     0.038226    0.008734   -0.097474  
     -1.872678 -0.249737  8.201292     0.127807   -0.010691   -0.128910  
     -1.867605 -0.305489 11.362756     0.017244   -0.071074   -0.180159  
     -0.663743  5.030978  6.385622     0.069622   -0.083661   -0.192397  
     -0.606524  1.961685  6.472553    -0.005468    0.018158    0.107827  
     -0.567268  1.968216  3.341940     0.057218   -0.048686    0.180207  
      0.730847 -1.935740  8.223856     0.052612   -0.148433    0.181521  
      0.756338 -1.942338 11.438888    -0.018778   -0.061625    0.171807  
      0.882123 -4.997057  8.303684     0.046488   -0.112578   -0.160647  
      2.090809  0.234289  3.396049     0.076911   -0.076020   -0.143954  
      4.928360  1.878161  6.465079     0.113096   -0.057166   -0.078801  
 
  75 f  =   10.670515 THz    67.044821 2PiTHz  355.930055 cm-1    44.129683 meV
             X         Y         Z           dx          dy          dz
      2.124835  0.228444  6.506617    -0.004460    0.224512   -0.044082  
      0.324923 -4.154552  4.773083     0.184553   -0.183466    0.023593  
      1.216448 -2.361878  4.804560    -0.158395    0.036793   -0.024929  
      0.258634 -1.981773  5.163292    -0.100842    0.003586   -0.028571  
      1.429444 -2.439315  3.740089    -0.087727    0.025611   -0.015047  
      1.955797 -2.677575  5.536787    -0.073059    0.064256   -0.006828  
     -5.025865 -1.764611  9.717240    -0.089888   -0.141212    0.062364  
     -4.204110 -3.378587  7.788823    -0.036978    0.107721   -0.102843  
     -3.337605 -0.865251  7.872005     0.038617    0.044227   -0.042947  
     -1.756439  0.131940  9.791705    -0.250553    0.043927   -0.030021  
     -1.743834  1.344936  2.425766    -0.126576   -0.018821    0.179442  
     -1.717384  1.122339  7.345692     0.093981   -0.008813    0.108301  
     -1.042630  1.896660  4.895063     0.053210   -0.157544   -0.051443  
     -0.787153  3.520998  6.967360     0.048652    0.004997   -0.052839  
     -0.739284 -1.338415  7.785064     0.041305   -0.104930    0.016114  
     -0.526567 -1.044511 11.900521     0.058434   -0.040580   -0.007832  
     -4.466507  1.934636  9.652422    -0.041645    0.048013    0.001048  
      0.725398 -3.493559  7.691168    -0.169934   -0.004037    0.056704  
      0.845778  5.570662  6.658857     0.054647    0.009404   -0.091116  
      0.773244  1.101422  3.074898    -0.079714   -0.012431   -0.032878  
      0.880396 -1.867291  9.832408    -0.167700    0.089235    0.022846  
      0.879557  1.426713  6.692550    -0.115782   -0.042822    0.059992  
      1.478051 -4.920191  9.804119     0.027473    0.111695   -0.039183  
      1.927717 -1.148177  7.532018     0.010849    0.066772   -0.096433  
      1.949155 -0.513824  4.851019     0.361293   -0.045187    0.018471  
     -2.090220  1.056704 12.225170     0.005424    0.013915   -0.049873  
     -5.853069 -1.328206  7.240335     0.044908   -0.093987   -0.040891  
     -1.750047  5.954885  7.168937    -0.048671   -0.022745    0.046876  
      3.384974  1.201572  3.381402    -0.016977   -0.045201    0.059730  
      3.695540  0.896815  6.612118     0.014534    0.031530    0.078444  
      4.542883  3.391313  6.990624    -0.026753   -0.095807    0.059761  
     -4.603408 -1.840046  8.148086     0.040727    0.159293    0.115289  
     -1.872678 -0.249737  8.201292     0.142279   -0.107201   -0.024669  
     -1.867605 -0.305489 11.362756     0.124581   -0.008922   -0.049704  
     -0.663743  5.030978  6.385622     0.037316    0.061134    0.099318  
     -0.606524  1.961685  6.472553    -0.104190    0.007848   -0.062690  
     -0.567268  1.968216  3.341940    -0.034198    0.188328   -0.085914  
      0.730847 -1.935740  8.223856     0.150838    0.015496    0.002387  
      0.756338 -1.942338 11.438888     0.046141   -0.190540    0.044914  
      0.882123 -4.997057  8.303684    -0.054675   -0.032626   -0.061332  
      2.090809  0.234289  3.396049    -0.087250    0.019935    0.033500  
      4.928360  1.878161  6.465079     0.051116   -0.069126   -0.050020  
 
  76 f  =   10.486251 THz    65.887059 2PiTHz  349.783687 cm-1    43.367631 meV
             X         Y         Z           dx          dy          dz
      2.124835  0.228444  6.506617     0.245191   -0.037879   -0.137899  
      0.324923 -4.154552  4.773083    -0.099551    0.138167   -0.015050  
      1.216448 -2.361878  4.804560     0.087279   -0.008298    0.000003  
      0.258634 -1.981773  5.163292     0.060596    0.013820    0.010348  
      1.429444 -2.439315  3.740089     0.034543   -0.023938   -0.001033  
      1.955797 -2.677575  5.536787     0.036203   -0.052663   -0.012048  
     -5.025865 -1.764611  9.717240    -0.014446    0.020120    0.034777  
     -4.204110 -3.378587  7.788823     0.029003   -0.018999   -0.243193  
     -3.337605 -0.865251  7.872005    -0.084802   -0.105425    0.020135  
     -1.756439  0.131940  9.791705    -0.034452    0.014561   -0.038622  
     -1.743834  1.344936  2.425766    -0.016631    0.137968    0.006951  
     -1.717384  1.122339  7.345692    -0.048352    0.047568    0.053985  
     -1.042630  1.896660  4.895063     0.114597   -0.020985    0.029510  
     -0.787153  3.520998  6.967360    -0.277098    0.006093   -0.226913  
     -0.739284 -1.338415  7.785064    -0.032860    0.055845    0.019073  
     -0.526567 -1.044511 11.900521     0.049794   -0.088334    0.038266  
     -4.466507  1.934636  9.652422     0.050824   -0.007771   -0.001437  
      0.725398 -3.493559  7.691168     0.150114    0.022353    0.137235  
      0.845778  5.570662  6.658857     0.061758    0.070912   -0.022778  
      0.773244  1.101422  3.074898    -0.070554    0.075348    0.065244  
      0.880396 -1.867291  9.832408    -0.001900    0.037686    0.011441  
      0.879557  1.426713  6.692550     0.068409   -0.084811   -0.061915  
      1.478051 -4.920191  9.804119    -0.102403   -0.105545   -0.044686  
      1.927717 -1.148177  7.532018    -0.003674    0.025136   -0.083725  
      1.949155 -0.513824  4.851019    -0.127872   -0.097889    0.003347  
     -2.090220  1.056704 12.225170     0.130169    0.001712    0.007490  
     -5.853069 -1.328206  7.240335     0.018099   -0.140680   -0.005727  
     -1.750047  5.954885  7.168937     0.038043    0.010466    0.111849  
      3.384974  1.201572  3.381402    -0.064812   -0.074852    0.062044  
      3.695540  0.896815  6.612118     0.066624    0.098686    0.002618  
      4.542883  3.391313  6.990624     0.003626   -0.002927    0.233812  
     -4.603408 -1.840046  8.148086    -0.082070   -0.175983    0.071214  
     -1.872678 -0.249737  8.201292    -0.192282   -0.013623   -0.051314  
     -1.867605 -0.305489 11.362756     0.202608    0.018931   -0.048515  
     -0.663743  5.030978  6.385622     0.057197    0.116999    0.058507  
     -0.606524  1.961685  6.472553     0.077515   -0.066697    0.068907  
     -0.567268  1.968216  3.341940    -0.077716    0.130225    0.039354  
      0.730847 -1.935740  8.223856    -0.002366    0.120681   -0.015824  
      0.756338 -1.942338 11.438888     0.044598   -0.118500    0.006360  
      0.882123 -4.997057  8.303684    -0.066227   -0.112455   -0.100922  
      2.090809  0.234289  3.396049    -0.214490    0.017040    0.085778  
      4.928360  1.878161  6.465079     0.052606    0.149510   -0.049756  
 
  77 f  =   10.109961 THz    63.522761 2PiTHz  337.232013 cm-1    41.811422 meV
             X         Y         Z           dx          dy          dz
      2.124835  0.228444  6.506617    -0.021733   -0.070960   -0.289341  
      0.324923 -4.154552  4.773083    -0.059080    0.056400   -0.158016  
      1.216448 -2.361878  4.804560     0.043022   -0.001025    0.165401  
      0.258634 -1.981773  5.163292     0.030548    0.005161    0.099202  
      1.429444 -2.439315  3.740089     0.055217    0.053014    0.091377  
      1.955797 -2.677575  5.536787     0.001721   -0.030351    0.096797  
     -5.025865 -1.764611  9.717240    -0.028719    0.048213   -0.006581  
     -4.204110 -3.378587  7.788823     0.061957    0.025212   -0.004652  
     -3.337605 -0.865251  7.872005     0.054695    0.052003   -0.070568  
     -1.756439  0.131940  9.791705    -0.029313   -0.013056    0.028235  
     -1.743834  1.344936  2.425766    -0.022199   -0.078522   -0.129148  
     -1.717384  1.122339  7.345692     0.135634   -0.062414    0.030559  
     -1.042630  1.896660  4.895063    -0.051358    0.122933   -0.007926  
     -0.787153  3.520998  6.967360    -0.079487   -0.117464   -0.057462  
     -0.739284 -1.338415  7.785064    -0.010482   -0.000569   -0.170297  
     -0.526567 -1.044511 11.900521     0.067569    0.092821   -0.102305  
     -4.466507  1.934636  9.652422     0.007473   -0.018810    0.031504  
      0.725398 -3.493559  7.691168    -0.103496    0.081982    0.027793  
      0.845778  5.570662  6.658857    -0.061259   -0.011261   -0.136907  
      0.773244  1.101422  3.074898    -0.164870   -0.070154    0.164255  
      0.880396 -1.867291  9.832408    -0.042351   -0.113215    0.000883  
      0.879557  1.426713  6.692550     0.050021   -0.056068    0.279221  
      1.478051 -4.920191  9.804119     0.101837   -0.034833    0.012630  
      1.927717 -1.148177  7.532018    -0.037943    0.105322   -0.001292  
      1.949155 -0.513824  4.851019    -0.038354    0.049219   -0.088354  
     -2.090220  1.056704 12.225170     0.116922    0.040860    0.073983  
     -5.853069 -1.328206  7.240335    -0.012029   -0.026173    0.129162  
     -1.750047  5.954885  7.168937     0.009695   -0.074020    0.082034  
      3.384974  1.201572  3.381402     0.115075   -0.047194    0.147445  
      3.695540  0.896815  6.612118    -0.060558   -0.015185    0.171662  
      4.542883  3.391313  6.990624     0.047788   -0.031773   -0.026041  
     -4.603408 -1.840046  8.148086     0.128444    0.060726    0.039031  
     -1.872678 -0.249737  8.201292     0.087644   -0.011328    0.053498  
     -1.867605 -0.305489 11.362756    -0.054836    0.011175    0.062717  
     -0.663743  5.030978  6.385622    -0.102666   -0.166009   -0.006708  
     -0.606524  1.961685  6.472553     0.115722   -0.158125   -0.032435  
     -0.567268  1.968216  3.341940    -0.221460    0.064099   -0.077400  
      0.730847 -1.935740  8.223856    -0.037018    0.157689   -0.007387  
      0.756338 -1.942338 11.438888     0.062318   -0.016640    0.034892  
      0.882123 -4.997057  8.303684     0.121466    0.145320    0.017451  
      2.090809  0.234289  3.396049    -0.011173    0.123041   -0.113373  
      4.928360  1.878161  6.465079    -0.105036   -0.070881   -0.070614  
 
  78 f  =    9.889436 THz    62.137158 2PiTHz  329.876073 cm-1    40.899402 meV
             X         Y         Z           dx          dy          dz
      2.124835  0.228444  6.506617    -0.009578   -0.057833   -0.100502  
      0.324923 -4.154552  4.773083     0.080460    0.010997   -0.384398  
      1.216448 -2.361878  4.804560    -0.115199    0.017350    0.460682  
      0.258634 -1.981773  5.163292    -0.079587   -0.057196    0.269970  
      1.429444 -2.439315  3.740089     0.000049    0.138253    0.246934  
      1.955797 -2.677575  5.536787    -0.117335   -0.075736    0.262546  
     -5.025865 -1.764611  9.717240     0.013998   -0.005671    0.008443  
     -4.204110 -3.378587  7.788823    -0.043683    0.011439    0.105095  
     -3.337605 -0.865251  7.872005    -0.042831    0.010620   -0.117362  
     -1.756439  0.131940  9.791705     0.039053   -0.010943    0.000292  
     -1.743834  1.344936  2.425766    -0.015601    0.026846    0.053092  
     -1.717384  1.122339  7.345692    -0.093970   -0.041410   -0.100774  
     -1.042630  1.896660  4.895063     0.120870   -0.069859    0.020739  
     -0.787153  3.520998  6.967360    -0.075588    0.025167    0.117989  
     -0.739284 -1.338415  7.785064     0.035871    0.047466    0.086283  
     -0.526567 -1.044511 11.900521     0.035060    0.016185    0.138502  
     -4.466507  1.934636  9.652422     0.025626    0.070188    0.103346  
      0.725398 -3.493559  7.691168     0.066481    0.000667   -0.104007  
      0.845778  5.570662  6.658857     0.004829    0.058269   -0.052028  
      0.773244  1.101422  3.074898     0.066411    0.022387   -0.079996  
      0.880396 -1.867291  9.832408    -0.005742   -0.013183    0.008314  
      0.879557  1.426713  6.692550     0.013071    0.016984   -0.158593  
      1.478051 -4.920191  9.804119    -0.054762   -0.023053   -0.037258  
      1.927717 -1.148177  7.532018     0.011894   -0.091315   -0.111266  
      1.949155 -0.513824  4.851019     0.089528   -0.128055   -0.003359  
     -2.090220  1.056704 12.225170     0.053874    0.014124    0.031925  
     -5.853069 -1.328206  7.240335    -0.001190    0.049177   -0.052167  
     -1.750047  5.954885  7.168937    -0.037749    0.096371   -0.143395  
      3.384974  1.201572  3.381402    -0.046950    0.043360    0.035931  
      3.695540  0.896815  6.612118    -0.041778    0.031419   -0.021392  
      4.542883  3.391313  6.990624     0.007472   -0.015364   -0.045031  
     -4.603408 -1.840046  8.148086    -0.065082    0.035838   -0.004245  
     -1.872678 -0.249737  8.201292    -0.073784   -0.007787   -0.016188  
     -1.867605 -0.305489 11.362756     0.088813    0.028754    0.041863  
     -0.663743  5.030978  6.385622     0.001496    0.016109    0.017201  
     -0.606524  1.961685  6.472553    -0.029869    0.032772    0.050438  
     -0.567268  1.968216  3.341940     0.076920   -0.037342    0.025262  
      0.730847 -1.935740  8.223856     0.039430   -0.036586    0.008467  
      0.756338 -1.942338 11.438888    -0.013339   -0.013549    0.022769  
      0.882123 -4.997057  8.303684    -0.045033    0.010079   -0.065882  
      2.090809  0.234289  3.396049     0.013691   -0.060308   -0.014364  
      4.928360  1.878161  6.465079     0.009450   -0.038628   -0.032369  
 
  79 f  =    9.784307 THz    61.476615 2PiTHz  326.369356 cm-1    40.464625 meV
             X         Y         Z           dx          dy          dz
      2.124835  0.228444  6.506617    -0.003580    0.102445    0.005891  
      0.324923 -4.154552  4.773083    -0.070371    0.063281    0.046186  
      1.216448 -2.361878  4.804560     0.061637   -0.007669   -0.045656  
      0.258634 -1.981773  5.163292     0.043335    0.021310   -0.023880  
      1.429444 -2.439315  3.740089     0.026445   -0.013073   -0.025566  
      1.955797 -2.677575  5.536787     0.032764   -0.007079   -0.025296  
     -5.025865 -1.764611  9.717240    -0.101161    0.020530   -0.038099  
     -4.204110 -3.378587  7.788823     0.203962   -0.033536   -0.039863  
     -3.337605 -0.865251  7.872005    -0.031450    0.020204   -0.040907  
     -1.756439  0.131940  9.791705    -0.052436   -0.076557    0.052188  
     -1.743834  1.344936  2.425766    -0.206092   -0.081819    0.326350  
     -1.717384  1.122339  7.345692    -0.067635   -0.047097   -0.161435  
     -1.042630  1.896660  4.895063    -0.063117    0.003026   -0.019275  
     -0.787153  3.520998  6.967360     0.184526    0.018360   -0.193797  
     -0.739284 -1.338415  7.785064     0.028908    0.082402    0.133419  
     -0.526567 -1.044511 11.900521     0.110097    0.147633    0.219533  
     -4.466507  1.934636  9.652422     0.012522   -0.020416   -0.024162  
      0.725398 -3.493559  7.691168     0.130080    0.003679   -0.284222  
      0.845778  5.570662  6.658857    -0.022371   -0.000196   -0.049955  
      0.773244  1.101422  3.074898     0.068799    0.107363    0.069205  
      0.880396 -1.867291  9.832408    -0.100891   -0.057449   -0.009399  
      0.879557  1.426713  6.692550     0.014414    0.069108    0.038250  
      1.478051 -4.920191  9.804119    -0.050770    0.034462   -0.055374  
      1.927717 -1.148177  7.532018     0.000885   -0.031512   -0.127128  
      1.949155 -0.513824  4.851019    -0.039216   -0.001425    0.023689  
     -2.090220  1.056704 12.225170    -0.061403   -0.058291    0.004395  
     -5.853069 -1.328206  7.240335    -0.154356   -0.007698    0.349154  
     -1.750047  5.954885  7.168937    -0.093014   -0.054294    0.007520  
      3.384974  1.201572  3.381402     0.020578   -0.075277    0.099170  
      3.695540  0.896815  6.612118     0.025342   -0.027860    0.088170  
      4.542883  3.391313  6.990624     0.162858   -0.001234   -0.133075  
     -4.603408 -1.840046  8.148086     0.064000   -0.093323    0.024345  
     -1.872678 -0.249737  8.201292    -0.059428    0.065580    0.029668  
     -1.867605 -0.305489 11.362756     0.050040   -0.086116    0.104355  
     -0.663743  5.030978  6.385622    -0.047071    0.072080   -0.109251  
     -0.606524  1.961685  6.472553     0.000235   -0.010783   -0.092081  
     -0.567268  1.968216  3.341940    -0.010088    0.000775    0.034534  
      0.730847 -1.935740  8.223856     0.044303   -0.024179   -0.088660  
      0.756338 -1.942338 11.438888     0.015833    0.062603    0.055627  
      0.882123 -4.997057  8.303684    -0.039733    0.048214   -0.121658  
      2.090809  0.234289  3.396049    -0.020850   -0.050790    0.033943  
      4.928360  1.878161  6.465079     0.039566   -0.069969   -0.029436  
 
  80 f  =    9.662332 THz    60.710224 2PiTHz  322.300712 cm-1    39.960177 meV
             X         Y         Z           dx          dy          dz
      2.124835  0.228444  6.506617     0.020314   -0.077026   -0.049545  
      0.324923 -4.154552  4.773083     0.066936   -0.048369    0.193224  
      1.216448 -2.361878  4.804560    -0.034075    0.011182   -0.221681  
      0.258634 -1.981773  5.163292    -0.020789    0.014313   -0.133019  
      1.429444 -2.439315  3.740089    -0.062610   -0.065293   -0.120259  
      1.955797 -2.677575  5.536787     0.005788    0.048231   -0.125018  
     -5.025865 -1.764611  9.717240     0.068735   -0.005124    0.020971  
     -4.204110 -3.378587  7.788823    -0.140944   -0.018734    0.091687  
     -3.337605 -0.865251  7.872005    -0.089524    0.138106   -0.324667  
     -1.756439  0.131940  9.791705     0.104897   -0.056927    0.002710  
     -1.743834  1.344936  2.425766     0.033109   -0.058358   -0.092864  
     -1.717384  1.122339  7.345692    -0.061488   -0.024578   -0.073238  
     -1.042630  1.896660  4.895063     0.100713   -0.003071    0.037675  
     -0.787153  3.520998  6.967360    -0.227319   -0.028649    0.231280  
     -0.739284 -1.338415  7.785064     0.020666    0.081001    0.153237  
     -0.526567 -1.044511 11.900521     0.125691    0.115312    0.180603  
     -4.466507  1.934636  9.652422    -0.001557    0.029412   -0.042571  
      0.725398 -3.493559  7.691168    -0.024425    0.037463   -0.062636  
      0.845778  5.570662  6.658857    -0.109359    0.174002   -0.262318  
      0.773244  1.101422  3.074898     0.032288    0.016729   -0.051405  
      0.880396 -1.867291  9.832408     0.004530   -0.067824    0.023085  
      0.879557  1.426713  6.692550     0.042430    0.024851   -0.094996  
      1.478051 -4.920191  9.804119     0.041823   -0.043956   -0.038007  
      1.927717 -1.148177  7.532018     0.069749   -0.023876    0.022628  
      1.949155 -0.513824  4.851019     0.056657   -0.096466   -0.029578  
     -2.090220  1.056704 12.225170     0.071819   -0.052051    0.117614  
     -5.853069 -1.328206  7.240335     0.080209   -0.006232   -0.091690  
     -1.750047  5.954885  7.168937    -0.082808   -0.138859    0.166114  
      3.384974  1.201572  3.381402    -0.020393    0.067032    0.117744  
      3.695540  0.896815  6.612118    -0.053730    0.074688    0.112899  
      4.542883  3.391313  6.990624    -0.072148   -0.014910   -0.114720  
     -4.603408 -1.840046  8.148086     0.031499    0.045276   -0.012186  
     -1.872678 -0.249737  8.201292    -0.113467    0.034129   -0.022659  
     -1.867605 -0.305489 11.362756     0.125568   -0.001318    0.047130  
     -0.663743  5.030978  6.385622    -0.129436   -0.087184    0.099689  
     -0.606524  1.961685  6.472553     0.003077    0.000802    0.089812  
     -0.567268  1.968216  3.341940    -0.035010   -0.088795    0.001822  
      0.730847 -1.935740  8.223856     0.035172    0.050144    0.034330  
      0.756338 -1.942338 11.438888     0.052598    0.008321    0.031936  
      0.882123 -4.997057  8.303684     0.018347    0.063483   -0.039158  
      2.090809  0.234289  3.396049     0.017610    0.012871    0.039520  
      4.928360  1.878161  6.465079     0.000940   -0.026811   -0.079106  
 
  81 f  =    9.472877 THz    59.519842 2PiTHz  315.981169 cm-1    39.176654 meV
             X         Y         Z           dx          dy          dz
      2.124835  0.228444  6.506617    -0.230569    0.009051   -0.072796  
      0.324923 -4.154552  4.773083    -0.216916    0.234238   -0.016024  
      1.216448 -2.361878  4.804560     0.192883   -0.028489   -0.039818  
      0.258634 -1.981773  5.163292     0.139913    0.059991   -0.010784  
      1.429444 -2.439315  3.740089     0.095799   -0.039913   -0.018922  
      1.955797 -2.677575  5.536787     0.080697   -0.082835   -0.027786  
     -5.025865 -1.764611  9.717240    -0.064965   -0.157036    0.013749  
     -4.204110 -3.378587  7.788823     0.034246    0.084976    0.071768  
     -3.337605 -0.865251  7.872005     0.074758   -0.068103   -0.096978  
     -1.756439  0.131940  9.791705    -0.191896    0.040122   -0.006373  
     -1.743834  1.344936  2.425766     0.000289    0.151504   -0.062329  
     -1.717384  1.122339  7.345692    -0.056440    0.021929    0.056867  
     -1.042630  1.896660  4.895063     0.003463   -0.080270   -0.004932  
     -0.787153  3.520998  6.967360     0.055975   -0.025980    0.127721  
     -0.739284 -1.338415  7.785064     0.075825    0.034326    0.068604  
     -0.526567 -1.044511 11.900521    -0.060918   -0.102335    0.050621  
     -4.466507  1.934636  9.652422     0.068879   -0.053250   -0.011361  
      0.725398 -3.493559  7.691168     0.145234   -0.030305   -0.043633  
      0.845778  5.570662  6.658857    -0.022046    0.101566   -0.001490  
      0.773244  1.101422  3.074898    -0.015650   -0.032101   -0.021681  
      0.880396 -1.867291  9.832408    -0.099409    0.086626    0.016957  
      0.879557  1.426713  6.692550    -0.014854    0.142405    0.034100  
      1.478051 -4.920191  9.804119    -0.122853   -0.001026    0.005153  
      1.927717 -1.148177  7.532018    -0.042203   -0.005190   -0.065569  
      1.949155 -0.513824  4.851019     0.001117   -0.078998   -0.001412  
     -2.090220  1.056704 12.225170     0.049999    0.111341   -0.117798  
     -5.853069 -1.328206  7.240335     0.109110    0.229439   -0.167138  
     -1.750047  5.954885  7.168937     0.123494   -0.088029    0.119972  
      3.384974  1.201572  3.381402     0.004641   -0.031084    0.217114  
      3.695540  0.896815  6.612118     0.011577   -0.294072   -0.101966  
      4.542883  3.391313  6.990624     0.111588    0.006037    0.021446  
     -4.603408 -1.840046  8.148086    -0.017812    0.133346   -0.018810  
     -1.872678 -0.249737  8.201292     0.029360   -0.029862    0.014852  
     -1.867605 -0.305489 11.362756     0.029131    0.044295   -0.013733  
     -0.663743  5.030978  6.385622     0.077691   -0.095468    0.028675  
     -0.606524  1.961685  6.472553    -0.111591   -0.005320    0.027264  
     -0.567268  1.968216  3.341940     0.007734    0.095901   -0.035428  
      0.730847 -1.935740  8.223856     0.074921   -0.073972    0.016843  
      0.756338 -1.942338 11.438888     0.073046    0.044291    0.034214  
      0.882123 -4.997057  8.303684     0.021278   -0.053480   -0.031360  
      2.090809  0.234289  3.396049    -0.005092   -0.044039    0.040298  
      4.928360  1.878161  6.465079    -0.175428   -0.110307   -0.012704  
 
  82 f  =    9.316204 THz    58.535438 2PiTHz  310.755127 cm-1    38.528708 meV
             X         Y         Z           dx          dy          dz
      2.124835  0.228444  6.506617    -0.091865    0.005989    0.100111  
      0.324923 -4.154552  4.773083    -0.192464    0.179669   -0.055659  
      1.216448 -2.361878  4.804560     0.156130   -0.030424   -0.006206  
      0.258634 -1.981773  5.163292     0.113643    0.042354    0.012871  
      1.429444 -2.439315  3.740089     0.086523   -0.023487   -0.001786  
      1.955797 -2.677575  5.536787     0.068471   -0.084511   -0.015999  
     -5.025865 -1.764611  9.717240    -0.024235   -0.006625   -0.008536  
     -4.204110 -3.378587  7.788823     0.093867    0.023519    0.064530  
     -3.337605 -0.865251  7.872005    -0.083669    0.047001   -0.077664  
     -1.756439  0.131940  9.791705    -0.055398   -0.011423    0.006075  
     -1.743834  1.344936  2.425766     0.038346   -0.079309    0.036469  
     -1.717384  1.122339  7.345692     0.130670   -0.164489    0.043797  
     -1.042630  1.896660  4.895063    -0.008759    0.029531    0.013002  
     -0.787153  3.520998  6.967360    -0.002469    0.018167    0.023131  
     -0.739284 -1.338415  7.785064     0.016227   -0.106970   -0.073774  
     -0.526567 -1.044511 11.900521     0.034457    0.005705   -0.064196  
     -4.466507  1.934636  9.652422     0.043333   -0.062643    0.007323  
      0.725398 -3.493559  7.691168    -0.268282    0.016565   -0.011884  
      0.845778  5.570662  6.658857     0.068345    0.030746   -0.106277  
      0.773244  1.101422  3.074898     0.125965    0.223860   -0.114232  
      0.880396 -1.867291  9.832408     0.046348    0.125151   -0.035269  
      0.879557  1.426713  6.692550    -0.016236    0.028762   -0.035259  
      1.478051 -4.920191  9.804119    -0.051261   -0.016490   -0.009270  
      1.927717 -1.148177  7.532018     0.225048    0.084683    0.285302  
      1.949155 -0.513824  4.851019     0.008180    0.005203    0.004090  
     -2.090220  1.056704 12.225170     0.025675   -0.017172    0.240454  
     -5.853069 -1.328206  7.240335    -0.069370   -0.139639    0.006446  
     -1.750047  5.954885  7.168937     0.043617    0.034708   -0.073590  
      3.384974  1.201572  3.381402    -0.072950   -0.026804   -0.030702  
      3.695540  0.896815  6.612118    -0.152119    0.170782   -0.079006  
      4.542883  3.391313  6.990624     0.080300   -0.067427   -0.099098  
     -4.603408 -1.840046  8.148086    -0.063279   -0.008254   -0.011801  
     -1.872678 -0.249737  8.201292    -0.014206   -0.223009    0.032665  
     -1.867605 -0.305489 11.362756     0.065474    0.144246    0.078059  
     -0.663743  5.030978  6.385622     0.104003    0.017661   -0.046359  
     -0.606524  1.961685  6.472553    -0.046407   -0.012128    0.050421  
     -0.567268  1.968216  3.341940     0.043432    0.054478    0.029071  
      0.730847 -1.935740  8.223856     0.086125    0.036250   -0.015393  
      0.756338 -1.942338 11.438888    -0.045945   -0.106329   -0.098681  
      0.882123 -4.997057  8.303684    -0.212334    0.050093    0.055959  
      2.090809  0.234289  3.396049    -0.077218   -0.022825   -0.056126  
      4.928360  1.878161  6.465079     0.053809   -0.121968   -0.007343  
 
  83 f  =    9.266350 THz    58.222195 2PiTHz  309.092172 cm-1    38.322528 meV
             X         Y         Z           dx          dy          dz
      2.124835  0.228444  6.506617    -0.064154   -0.097044   -0.066653  
      0.324923 -4.154552  4.773083     0.148383   -0.082598    0.072375  
      1.216448 -2.361878  4.804560    -0.137238    0.014589   -0.058035  
      0.258634 -1.981773  5.163292    -0.092031   -0.027161   -0.041052  
      1.429444 -2.439315  3.740089    -0.081087   -0.007952   -0.031069  
      1.955797 -2.677575  5.536787    -0.059708    0.045360   -0.029487  
     -5.025865 -1.764611  9.717240    -0.056298    0.024285   -0.000177  
     -4.204110 -3.378587  7.788823     0.090994    0.033765   -0.014929  
     -3.337605 -0.865251  7.872005     0.196640   -0.349217   -0.053793  
     -1.756439  0.131940  9.791705    -0.000891   -0.029553    0.019612  
     -1.743834  1.344936  2.425766    -0.081325    0.253475    0.128746  
     -1.717384  1.122339  7.345692    -0.051459   -0.048460   -0.074297  
     -1.042630  1.896660  4.895063     0.125268   -0.058861    0.005698  
     -0.787153  3.520998  6.967360     0.019278   -0.035187   -0.056669  
     -0.739284 -1.338415  7.785064    -0.043930    0.034207   -0.112949  
     -0.526567 -1.044511 11.900521    -0.060502   -0.204062   -0.023396  
     -4.466507  1.934636  9.652422     0.003984    0.078616   -0.006373  
      0.725398 -3.493559  7.691168    -0.222058    0.035948   -0.074914  
      0.845778  5.570662  6.658857    -0.024081    0.042600    0.011379  
      0.773244  1.101422  3.074898     0.114622    0.108332    0.128969  
      0.880396 -1.867291  9.832408     0.075042   -0.060203   -0.011827  
      0.879557  1.426713  6.692550     0.052970    0.014147   -0.049012  
      1.478051 -4.920191  9.804119    -0.084471   -0.141284   -0.027352  
      1.927717 -1.148177  7.532018    -0.162509    0.197904    0.226220  
      1.949155 -0.513824  4.851019     0.014618   -0.150753   -0.033757  
     -2.090220  1.056704 12.225170     0.092806   -0.026472    0.093982  
     -5.853069 -1.328206  7.240335     0.011909    0.141659    0.078057  
     -1.750047  5.954885  7.168937     0.114511    0.069170   -0.002277  
      3.384974  1.201572  3.381402    -0.057282    0.147978    0.013826  
      3.695540  0.896815  6.612118    -0.066052   -0.019348    0.003648  
      4.542883  3.391313  6.990624     0.030659    0.040602   -0.119354  
     -4.603408 -1.840046  8.148086     0.014689   -0.033416    0.031748  
     -1.872678 -0.249737  8.201292    -0.006649   -0.013395    0.006945  
     -1.867605 -0.305489 11.362756     0.034274   -0.047188    0.062978  
     -0.663743  5.030978  6.385622     0.024134   -0.029686   -0.020603  
     -0.606524  1.961685  6.472553     0.047329   -0.076706   -0.007452  
     -0.567268  1.968216  3.341940     0.113433    0.099458    0.029000  
      0.730847 -1.935740  8.223856    -0.200046    0.033606    0.019942  
      0.756338 -1.942338 11.438888     0.131109    0.041044   -0.024362  
      0.882123 -4.997057  8.303684    -0.034161    0.065769   -0.070536  
      2.090809  0.234289  3.396049     0.094665    0.015107    0.046263  
      4.928360  1.878161  6.465079    -0.111585    0.006708   -0.021794  
 
  84 f  =    9.079852 THz    57.050391 2PiTHz  302.871252 cm-1    37.551232 meV
             X         Y         Z           dx          dy          dz
      2.124835  0.228444  6.506617     0.076189    0.165772    0.017128  
      0.324923 -4.154552  4.773083    -0.094854    0.040336   -0.067438  
      1.216448 -2.361878  4.804560     0.075392   -0.028151    0.014068  
      0.258634 -1.981773  5.163292     0.060899    0.034762    0.012885  
      1.429444 -2.439315  3.740089     0.055400    0.019917    0.008578  
      1.955797 -2.677575  5.536787     0.045163   -0.019034    0.003940  
     -5.025865 -1.764611  9.717240     0.022804   -0.066494   -0.013925  
     -4.204110 -3.378587  7.788823    -0.104000   -0.002378    0.033002  
     -3.337605 -0.865251  7.872005     0.002858   -0.025621   -0.058492  
     -1.756439  0.131940  9.791705     0.004119   -0.093275    0.010191  
     -1.743834  1.344936  2.425766    -0.006036    0.097775   -0.078597  
     -1.717384  1.122339  7.345692    -0.121211   -0.125715   -0.334941  
     -1.042630  1.896660  4.895063    -0.135444   -0.075814    0.018667  
     -0.787153  3.520998  6.967360     0.402885   -0.025515    0.049042  
     -0.739284 -1.338415  7.785064     0.053097    0.113549    0.090249  
     -0.526567 -1.044511 11.900521    -0.047725   -0.177630    0.158649  
     -4.466507  1.934636  9.652422    -0.011799   -0.056030    0.005007  
      0.725398 -3.493559  7.691168    -0.136828   -0.015312    0.129246  
      0.845778  5.570662  6.658857     0.009568   -0.029061    0.058256  
      0.773244  1.101422  3.074898    -0.040942    0.111965    0.033507  
      0.880396 -1.867291  9.832408     0.067582   -0.096057    0.039610  
      0.879557  1.426713  6.692550     0.082631    0.111109    0.098839  
      1.478051 -4.920191  9.804119     0.140021   -0.050180   -0.023353  
      1.927717 -1.148177  7.532018    -0.089078    0.090282   -0.030382  
      1.949155 -0.513824  4.851019     0.045858    0.130689    0.000639  
     -2.090220  1.056704 12.225170    -0.038787   -0.121702    0.048880  
     -5.853069 -1.328206  7.240335     0.115404   -0.062666   -0.226271  
     -1.750047  5.954885  7.168937    -0.025327    0.026784   -0.077185  
      3.384974  1.201572  3.381402    -0.015389   -0.023029    0.076380  
      3.695540  0.896815  6.612118     0.003527    0.158063    0.091718  
      4.542883  3.391313  6.990624    -0.193459   -0.004533    0.016601  
     -4.603408 -1.840046  8.148086    -0.000862    0.012323   -0.049415  
     -1.872678 -0.249737  8.201292    -0.043366    0.052974   -0.059965  
     -1.867605 -0.305489 11.362756     0.041204   -0.147113    0.051972  
     -0.663743  5.030978  6.385622     0.059544   -0.025317   -0.000051  
     -0.606524  1.961685  6.472553     0.090260   -0.044757   -0.047717  
     -0.567268  1.968216  3.341940    -0.140014    0.043000    0.057256  
      0.730847 -1.935740  8.223856    -0.000931    0.035048    0.066927  
      0.756338 -1.942338 11.438888    -0.017151   -0.070368    0.026098  
      0.882123 -4.997057  8.303684    -0.016486   -0.073420    0.031829  
      2.090809  0.234289  3.396049    -0.089585    0.062035   -0.063979  
      4.928360  1.878161  6.465079     0.014508    0.132573   -0.090196  
 
  85 f  =    8.793585 THz    55.251727 2PiTHz  293.322438 cm-1    36.367331 meV
             X         Y         Z           dx          dy          dz
      2.124835  0.228444  6.506617     0.169083   -0.038469    0.109663  
      0.324923 -4.154552  4.773083    -0.036329   -0.006615    0.011734  
      1.216448 -2.361878  4.804560     0.027112   -0.031174   -0.002209  
      0.258634 -1.981773  5.163292     0.022249    0.000355    0.002470  
      1.429444 -2.439315  3.740089     0.011638   -0.013670   -0.003233  
      1.955797 -2.677575  5.536787     0.026024   -0.014987   -0.010501  
     -5.025865 -1.764611  9.717240     0.162343    0.030692   -0.002189  
     -4.204110 -3.378587  7.788823    -0.027469   -0.006870    0.098732  
     -3.337605 -0.865251  7.872005    -0.024450    0.106947    0.031986  
     -1.756439  0.131940  9.791705     0.068645    0.172235   -0.002896  
     -1.743834  1.344936  2.425766    -0.202620    0.031529    0.227996  
     -1.717384  1.122339  7.345692    -0.056145   -0.065000   -0.096865  
     -1.042630  1.896660  4.895063    -0.059926   -0.021106    0.046756  
     -0.787153  3.520998  6.967360    -0.183499   -0.023852    0.034776  
     -0.739284 -1.338415  7.785064    -0.035489   -0.034044    0.061925  
     -0.526567 -1.044511 11.900521    -0.141516   -0.241081   -0.024021  
     -4.466507  1.934636  9.652422    -0.017703   -0.032456   -0.004268  
      0.725398 -3.493559  7.691168    -0.048707    0.015576   -0.130747  
      0.845778  5.570662  6.658857     0.040028   -0.067387    0.019815  
      0.773244  1.101422  3.074898    -0.175222   -0.156993   -0.192515  
      0.880396 -1.867291  9.832408    -0.045915    0.046188   -0.025838  
      0.879557  1.426713  6.692550    -0.030248   -0.117634   -0.121717  
      1.478051 -4.920191  9.804119    -0.002401    0.104308   -0.043171  
      1.927717 -1.148177  7.532018     0.118253    0.117100    0.286615  
      1.949155 -0.513824  4.851019    -0.034699    0.057776    0.001318  
     -2.090220  1.056704 12.225170     0.126231    0.062632   -0.099102  
     -5.853069 -1.328206  7.240335     0.018694    0.080297   -0.035248  
     -1.750047  5.954885  7.168937     0.025594    0.133010   -0.153720  
      3.384974  1.201572  3.381402     0.139881   -0.204466    0.140882  
      3.695540  0.896815  6.612118     0.129028   -0.090661    0.241263  
      4.542883  3.391313  6.990624     0.060291    0.040227   -0.114733  
     -4.603408 -1.840046  8.148086     0.027407    0.062049   -0.026849  
     -1.872678 -0.249737  8.201292     0.006790    0.038323    0.034018  
     -1.867605 -0.305489 11.362756     0.002321   -0.030435   -0.064425  
     -0.663743  5.030978  6.385622     0.018291   -0.026677    0.022296  
     -0.606524  1.961685  6.472553    -0.032533   -0.047921    0.021400  
     -0.567268  1.968216  3.341940    -0.113025   -0.027963    0.087386  
      0.730847 -1.935740  8.223856     0.009104    0.020918   -0.011169  
      0.756338 -1.942338 11.438888     0.037274    0.047629   -0.062729  
      0.882123 -4.997057  8.303684     0.090469    0.012439   -0.123895  
      2.090809  0.234289  3.396049    -0.082687    0.028987   -0.062898  
      4.928360  1.878161  6.465079     0.006023    0.041886   -0.032660  
 
  86 f  =    8.764555 THz    55.069323 2PiTHz  292.354084 cm-1    36.247270 meV
             X         Y         Z           dx          dy          dz
      2.124835  0.228444  6.506617     0.052019    0.069533    0.090640  
      0.324923 -4.154552  4.773083     0.043317   -0.061597    0.034435  
      1.216448 -2.361878  4.804560    -0.045567   -0.010779   -0.027382  
      0.258634 -1.981773  5.163292    -0.028961   -0.015061   -0.013861  
      1.429444 -2.439315  3.740089    -0.030946   -0.006584   -0.017474  
      1.955797 -2.677575  5.536787    -0.003527    0.025748   -0.020620  
     -5.025865 -1.764611  9.717240    -0.173609   -0.152291   -0.035315  
     -4.204110 -3.378587  7.788823     0.017850    0.057419   -0.002624  
     -3.337605 -0.865251  7.872005    -0.134824    0.068783   -0.021458  
     -1.756439  0.131940  9.791705    -0.058755   -0.231413   -0.004634  
     -1.743834  1.344936  2.425766     0.074787    0.096669   -0.064917  
     -1.717384  1.122339  7.345692    -0.068798   -0.044939   -0.036315  
     -1.042630  1.896660  4.895063    -0.076234   -0.035188   -0.021252  
     -0.787153  3.520998  6.967360    -0.065088    0.021518   -0.109073  
     -0.739284 -1.338415  7.785064     0.081370    0.081080   -0.082508  
     -0.526567 -1.044511 11.900521     0.133541    0.172871    0.064449  
     -4.466507  1.934636  9.652422    -0.024898    0.005901   -0.004927  
      0.725398 -3.493559  7.691168    -0.121544   -0.057160    0.103753  
      0.845778  5.570662  6.658857     0.022285    0.082941    0.009334  
      0.773244  1.101422  3.074898    -0.223556   -0.306971   -0.013914  
      0.880396 -1.867291  9.832408     0.080402   -0.143584    0.022212  
      0.879557  1.426713  6.692550    -0.004849    0.072895    0.013224  
      1.478051 -4.920191  9.804119     0.105477   -0.080760    0.019958  
      1.927717 -1.148177  7.532018     0.053687   -0.012899    0.038921  
      1.949155 -0.513824  4.851019    -0.033992    0.063093    0.019116  
     -2.090220  1.056704 12.225170     0.250039    0.012885    0.203537  
     -5.853069 -1.328206  7.240335    -0.120446    0.246080    0.103516  
     -1.750047  5.954885  7.168937     0.098232    0.133187   -0.151059  
      3.384974  1.201572  3.381402    -0.023569    0.005780   -0.066379  
      3.695540  0.896815  6.612118     0.173843   -0.174739   -0.060873  
      4.542883  3.391313  6.990624     0.049003    0.026310    0.001559  
     -4.603408 -1.840046  8.148086    -0.175871    0.071093   -0.023548  
     -1.872678 -0.249737  8.201292    -0.087660   -0.097603   -0.068414  
     -1.867605 -0.305489 11.362756     0.105651    0.075706    0.108509  
     -0.663743  5.030978  6.385622     0.057958    0.041064   -0.110169  
     -0.606524  1.961685  6.472553    -0.083860   -0.019691   -0.028851  
     -0.567268  1.968216  3.341940     0.011619    0.050755    0.009253  
      0.730847 -1.935740  8.223856     0.043639   -0.040367    0.019149  
      0.756338 -1.942338 11.438888     0.020942    0.074395    0.034561  
      0.882123 -4.997057  8.303684     0.032609   -0.085260    0.091776  
      2.090809  0.234289  3.396049    -0.040703   -0.031274   -0.038864  
      4.928360  1.878161  6.465079     0.079067    0.008877   -0.012769  
 
  87 f  =    8.667479 THz    54.459376 2PiTHz  289.115975 cm-1    35.845796 meV
             X         Y         Z           dx          dy          dz
      2.124835  0.228444  6.506617    -0.073261   -0.034970   -0.036479  
      0.324923 -4.154552  4.773083     0.036074    0.057154    0.030556  
      1.216448 -2.361878  4.804560    -0.054765    0.007854   -0.044005  
      0.258634 -1.981773  5.163292    -0.028540    0.003133   -0.022866  
      1.429444 -2.439315  3.740089    -0.049554   -0.017686   -0.025956  
      1.955797 -2.677575  5.536787    -0.026121   -0.010242   -0.033549  
     -5.025865 -1.764611  9.717240    -0.195374    0.117072    0.048181  
     -4.204110 -3.378587  7.788823    -0.104776   -0.018105    0.052689  
     -3.337605 -0.865251  7.872005    -0.051230   -0.023605    0.114963  
     -1.756439  0.131940  9.791705    -0.145966   -0.063221   -0.010844  
     -1.743834  1.344936  2.425766     0.079866   -0.059122   -0.252179  
     -1.717384  1.122339  7.345692     0.004636    0.092734    0.008428  
     -1.042630  1.896660  4.895063     0.188623    0.090764   -0.027359  
     -0.787153  3.520998  6.967360     0.200944    0.102086    0.053231  
     -0.739284 -1.338415  7.785064    -0.032872   -0.023242   -0.011568  
     -0.526567 -1.044511 11.900521     0.104158    0.051529   -0.028923  
     -4.466507  1.934636  9.652422     0.056224    0.056780   -0.013045  
      0.725398 -3.493559  7.691168     0.236861    0.021012   -0.012767  
      0.845778  5.570662  6.658857     0.033133   -0.047358    0.093463  
      0.773244  1.101422  3.074898    -0.019592   -0.114499   -0.017558  
      0.880396 -1.867291  9.832408     0.033953    0.134396    0.006479  
      0.879557  1.426713  6.692550    -0.007221   -0.029779    0.097841  
      1.478051 -4.920191  9.804119    -0.105839    0.058192   -0.023641  
      1.927717 -1.148177  7.532018     0.025325    0.190612    0.217283  
      1.949155 -0.513824  4.851019     0.017825   -0.189684   -0.034080  
     -2.090220  1.056704 12.225170     0.011148   -0.134722    0.064610  
     -5.853069 -1.328206  7.240335     0.007854   -0.022457    0.037907  
     -1.750047  5.954885  7.168937    -0.125134    0.123250   -0.236242  
      3.384974  1.201572  3.381402     0.063545   -0.186657    0.206293  
      3.695540  0.896815  6.612118    -0.087393    0.023454    0.121434  
      4.542883  3.391313  6.990624    -0.048521   -0.013622   -0.084564  
     -4.603408 -1.840046  8.148086    -0.084733   -0.031744    0.139736  
     -1.872678 -0.249737  8.201292    -0.051246    0.039601   -0.062948  
     -1.867605 -0.305489 11.362756     0.062920   -0.107058   -0.009376  
     -0.663743  5.030978  6.385622     0.013239    0.130378   -0.010790  
     -0.606524  1.961685  6.472553     0.087107    0.140731    0.022459  
     -0.567268  1.968216  3.341940    -0.021147   -0.107511   -0.146609  
      0.730847 -1.935740  8.223856     0.025968    0.072418    0.034456  
      0.756338 -1.942338 11.438888     0.080082   -0.013362   -0.020906  
      0.882123 -4.997057  8.303684     0.023408   -0.052466   -0.053959  
      2.090809  0.234289  3.396049    -0.019945   -0.134827   -0.024630  
      4.928360  1.878161  6.465079    -0.103346   -0.038796   -0.075302  
 
  88 f  =    8.494394 THz    53.371853 2PiTHz  283.342492 cm-1    35.129976 meV
             X         Y         Z           dx          dy          dz
      2.124835  0.228444  6.506617     0.085951    0.135221   -0.029111  
      0.324923 -4.154552  4.773083    -0.060766    0.021474    0.013329  
      1.216448 -2.361878  4.804560     0.045450   -0.011528   -0.005094  
      0.258634 -1.981773  5.163292     0.036676    0.025269   -0.002884  
      1.429444 -2.439315  3.740089     0.030795   -0.009213   -0.001518  
      1.955797 -2.677575  5.536787     0.024901   -0.003498   -0.001181  
     -5.025865 -1.764611  9.717240     0.061990    0.095444    0.022159  
     -4.204110 -3.378587  7.788823    -0.017024    0.005823    0.030306  
     -3.337605 -0.865251  7.872005     0.234048   -0.355319   -0.064819  
     -1.756439  0.131940  9.791705     0.001349    0.202457    0.038769  
     -1.743834  1.344936  2.425766     0.153491    0.115184   -0.176373  
     -1.717384  1.122339  7.345692    -0.006230    0.069913    0.198003  
     -1.042630  1.896660  4.895063     0.007214    0.090076    0.015441  
     -0.787153  3.520998  6.967360     0.027461    0.033514    0.107190  
     -0.739284 -1.338415  7.785064     0.003409   -0.053206    0.039435  
     -0.526567 -1.044511 11.900521    -0.071540    0.031585    0.077371  
     -4.466507  1.934636  9.652422    -0.010999   -0.036601   -0.007945  
      0.725398 -3.493559  7.691168     0.005560   -0.102880   -0.061598  
      0.845778  5.570662  6.658857     0.011035    0.021670   -0.105221  
      0.773244  1.101422  3.074898    -0.041054   -0.061157   -0.219751  
      0.880396 -1.867291  9.832408    -0.240260   -0.132030   -0.000950  
      0.879557  1.426713  6.692550    -0.069125   -0.033707   -0.074161  
      1.478051 -4.920191  9.804119     0.163956   -0.104463   -0.066283  
      1.927717 -1.148177  7.532018    -0.121137    0.025619   -0.092250  
      1.949155 -0.513824  4.851019     0.034943    0.068843   -0.028499  
     -2.090220  1.056704 12.225170     0.031478   -0.063122    0.107959  
     -5.853069 -1.328206  7.240335    -0.164526    0.011280    0.224638  
     -1.750047  5.954885  7.168937    -0.033241   -0.020454   -0.053292  
      3.384974  1.201572  3.381402    -0.018866   -0.056879    0.092506  
      3.695540  0.896815  6.612118     0.049384    0.141450    0.094403  
      4.542883  3.391313  6.990624    -0.063143    0.012800   -0.110753  
     -4.603408 -1.840046  8.148086    -0.003128   -0.019001    0.036394  
     -1.872678 -0.249737  8.201292     0.089943   -0.047536    0.112017  
     -1.867605 -0.305489 11.362756    -0.022381    0.065128   -0.005607  
     -0.663743  5.030978  6.385622     0.023923    0.001365    0.009920  
     -0.606524  1.961685  6.472553    -0.083792    0.034918    0.095191  
     -0.567268  1.968216  3.341940     0.061012    0.022043   -0.001338  
      0.730847 -1.935740  8.223856    -0.021307   -0.135861   -0.059890  
      0.756338 -1.942338 11.438888    -0.139915    0.055393    0.047581  
      0.882123 -4.997057  8.303684    -0.021627   -0.112485    0.020943  
      2.090809  0.234289  3.396049    -0.071956   -0.029643   -0.095573  
      4.928360  1.878161  6.465079     0.139035    0.093588   -0.124323  
 
  89 f  =    8.477628 THz    53.266507 2PiTHz  282.783229 cm-1    35.060636 meV
             X         Y         Z           dx          dy          dz
      2.124835  0.228444  6.506617     0.085970   -0.050478    0.126539  
      0.324923 -4.154552  4.773083    -0.118960    0.065315   -0.132097  
      1.216448 -2.361878  4.804560     0.106006   -0.016910    0.055544  
      0.258634 -1.981773  5.163292     0.077628    0.033877    0.041748  
      1.429444 -2.439315  3.740089     0.075815    0.021901    0.032872  
      1.955797 -2.677575  5.536787     0.038939   -0.055064    0.029447  
     -5.025865 -1.764611  9.717240    -0.002537   -0.108254    0.027237  
     -4.204110 -3.378587  7.788823    -0.009305   -0.024065   -0.031608  
     -3.337605 -0.865251  7.872005     0.071518   -0.052983   -0.086416  
     -1.756439  0.131940  9.791705     0.025867   -0.066894   -0.069730  
     -1.743834  1.344936  2.425766    -0.057842   -0.031326    0.053504  
     -1.717384  1.122339  7.345692    -0.090588    0.156947    0.049531  
     -1.042630  1.896660  4.895063    -0.013467   -0.092193   -0.031780  
     -0.787153  3.520998  6.967360    -0.009765    0.012681    0.017472  
     -0.739284 -1.338415  7.785064    -0.083092   -0.054882   -0.110459  
     -0.526567 -1.044511 11.900521     0.170403    0.182770   -0.112228  
     -4.466507  1.934636  9.652422    -0.008245   -0.061625    0.036929  
      0.725398 -3.493559  7.691168    -0.045996   -0.038581    0.080611  
      0.845778  5.570662  6.658857    -0.093958    0.046599   -0.066027  
      0.773244  1.101422  3.074898     0.046212    0.161746   -0.181446  
      0.880396 -1.867291  9.832408     0.082726    0.051082    0.044237  
      0.879557  1.426713  6.692550    -0.072881   -0.129859   -0.080513  
      1.478051 -4.920191  9.804119     0.040002    0.100545    0.012956  
      1.927717 -1.148177  7.532018    -0.156925    0.074255    0.158016  
      1.949155 -0.513824  4.851019     0.123598    0.093237    0.022215  
     -2.090220  1.056704 12.225170    -0.064555   -0.193984    0.109163  
     -5.853069 -1.328206  7.240335     0.140037    0.029851    0.068340  
     -1.750047  5.954885  7.168937    -0.214097    0.001853    0.023593  
      3.384974  1.201572  3.381402    -0.036620    0.036018   -0.044870  
      3.695540  0.896815  6.612118     0.182141   -0.240747   -0.093478  
      4.542883  3.391313  6.990624    -0.003702    0.032146   -0.019867  
     -4.603408 -1.840046  8.148086     0.158424   -0.048241    0.085930  
     -1.872678 -0.249737  8.201292     0.022284    0.072095   -0.131852  
     -1.867605 -0.305489 11.362756     0.015208   -0.092325   -0.097775  
     -0.663743  5.030978  6.385622    -0.178349    0.065787    0.091668  
     -0.606524  1.961685  6.472553    -0.036662    0.029354   -0.047393  
     -0.567268  1.968216  3.341940    -0.034389   -0.006567   -0.046573  
      0.730847 -1.935740  8.223856    -0.167274   -0.053687    0.103469  
      0.756338 -1.942338 11.438888     0.213841    0.090947    0.064074  
      0.882123 -4.997057  8.303684    -0.006173   -0.081962    0.044371  
      2.090809  0.234289  3.396049    -0.078726    0.118559    0.009357  
      4.928360  1.878161  6.465079     0.014364    0.010904   -0.013670  
 
  90 f  =    8.237111 THz    51.755293 2PiTHz  274.760436 cm-1    34.065937 meV
             X         Y         Z           dx          dy          dz
      2.124835  0.228444  6.506617     0.011642   -0.059276    0.046199  
      0.324923 -4.154552  4.773083    -0.046687   -0.036507    0.003798  
      1.216448 -2.361878  4.804560     0.045841   -0.013316    0.039966  
      0.258634 -1.981773  5.163292     0.030956    0.005459    0.025057  
      1.429444 -2.439315  3.740089     0.037086    0.012599    0.021401  
      1.955797 -2.677575  5.536787     0.027311    0.003939    0.024023  
     -5.025865 -1.764611  9.717240    -0.316048    0.117231   -0.024016  
     -4.204110 -3.378587  7.788823     0.053851   -0.041488   -0.004382  
     -3.337605 -0.865251  7.872005     0.006942   -0.173673   -0.063158  
     -1.756439  0.131940  9.791705    -0.131818   -0.240162    0.028525  
     -1.743834  1.344936  2.425766    -0.063832   -0.032422    0.046920  
     -1.717384  1.122339  7.345692     0.094730    0.034042    0.150856  
     -1.042630  1.896660  4.895063     0.039926    0.320610   -0.016486  
     -0.787153  3.520998  6.967360     0.099245    0.063635    0.030153  
     -0.739284 -1.338415  7.785064    -0.023014   -0.015616    0.138160  
     -0.526567 -1.044511 11.900521     0.017323   -0.032277    0.109171  
     -4.466507  1.934636  9.652422    -0.041945   -0.056428   -0.002720  
      0.725398 -3.493559  7.691168    -0.225319    0.042366   -0.020193  
      0.845778  5.570662  6.658857     0.008203   -0.061880   -0.060164  
      0.773244  1.101422  3.074898    -0.031560   -0.085212   -0.242082  
      0.880396 -1.867291  9.832408     0.175993   -0.010486    0.047814  
      0.879557  1.426713  6.692550    -0.025155   -0.070800   -0.186568  
      1.478051 -4.920191  9.804119     0.020127    0.075552   -0.027408  
      1.927717 -1.148177  7.532018    -0.033415   -0.111528   -0.061541  
      1.949155 -0.513824  4.851019    -0.007897    0.141517    0.011887  
     -2.090220  1.056704 12.225170     0.056915    0.155669   -0.208386  
     -5.853069 -1.328206  7.240335     0.091448   -0.046641   -0.126901  
     -1.750047  5.954885  7.168937     0.126491    0.020985    0.136490  
      3.384974  1.201572  3.381402     0.111735    0.009993   -0.007049  
      3.695540  0.896815  6.612118    -0.027929    0.043133    0.092652  
      4.542883  3.391313  6.990624    -0.001406   -0.009122    0.053771  
     -4.603408 -1.840046  8.148086    -0.067387   -0.113519    0.026086  
     -1.872678 -0.249737  8.201292    -0.096620   -0.079164    0.027032  
     -1.867605 -0.305489 11.362756     0.008697   -0.077938    0.068875  
     -0.663743  5.030978  6.385622    -0.054959    0.067318   -0.072646  
     -0.606524  1.961685  6.472553     0.010710    0.090665    0.021537  
     -0.567268  1.968216  3.341940     0.026067   -0.054861   -0.064417  
      0.730847 -1.935740  8.223856    -0.047587    0.002984    0.094292  
      0.756338 -1.942338 11.438888     0.032260   -0.033263    0.048804  
      0.882123 -4.997057  8.303684     0.107725    0.099638   -0.101682  
      2.090809  0.234289  3.396049     0.079179    0.141720    0.025172  
      4.928360  1.878161  6.465079    -0.020190    0.011958   -0.015499  
 
  91 f  =    7.979962 THz    50.139580 2PiTHz  266.182882 cm-1    33.002456 meV
             X         Y         Z           dx          dy          dz
      2.124835  0.228444  6.506617    -0.041620   -0.223434    0.144499  
      0.324923 -4.154552  4.773083     0.027713   -0.077736    0.106666  
      1.216448 -2.361878  4.804560    -0.014266   -0.012858    0.016207  
      0.258634 -1.981773  5.163292    -0.014782   -0.013473   -0.001959  
      1.429444 -2.439315  3.740089    -0.006198   -0.019944    0.008667  
      1.955797 -2.677575  5.536787     0.000027    0.031764    0.017696  
     -5.025865 -1.764611  9.717240    -0.024398   -0.216657    0.025604  
     -4.204110 -3.378587  7.788823     0.141954   -0.031946    0.090998  
     -3.337605 -0.865251  7.872005    -0.001825    0.014258   -0.029936  
     -1.756439  0.131940  9.791705    -0.226778    0.131104   -0.034955  
     -1.743834  1.344936  2.425766     0.034544    0.029462   -0.187010  
     -1.717384  1.122339  7.345692     0.147874   -0.026504   -0.059727  
     -1.042630  1.896660  4.895063    -0.080316   -0.150435    0.000181  
     -0.787153  3.520998  6.967360    -0.030152    0.029452    0.015739  
     -0.739284 -1.338415  7.785064     0.014922    0.009764    0.037210  
     -0.526567 -1.044511 11.900521    -0.041417   -0.007353    0.036919  
     -4.466507  1.934636  9.652422    -0.030486   -0.023869   -0.027053  
      0.725398 -3.493559  7.691168    -0.012490   -0.055781   -0.037731  
      0.845778  5.570662  6.658857    -0.000672   -0.013593   -0.029604  
      0.773244  1.101422  3.074898    -0.016669    0.108770    0.056674  
      0.880396 -1.867291  9.832408    -0.238980    0.144167    0.053803  
      0.879557  1.426713  6.692550     0.106526    0.026712    0.027962  
      1.478051 -4.920191  9.804119    -0.002043   -0.020720   -0.060270  
      1.927717 -1.148177  7.532018     0.082990   -0.299406   -0.015628  
      1.949155 -0.513824  4.851019    -0.073650    0.074861   -0.007530  
     -2.090220  1.056704 12.225170     0.155189   -0.044155    0.033233  
     -5.853069 -1.328206  7.240335     0.043633   -0.050041    0.071860  
     -1.750047  5.954885  7.168937     0.063007    0.293402   -0.111090  
      3.384974  1.201572  3.381402     0.018478    0.110412   -0.054652  
      3.695540  0.896815  6.612118    -0.133226    0.126555   -0.002332  
      4.542883  3.391313  6.990624     0.118606    0.018238   -0.007436  
     -4.603408 -1.840046  8.148086     0.095514   -0.080241    0.074067  
     -1.872678 -0.249737  8.201292     0.003171    0.042066   -0.058849  
     -1.867605 -0.305489 11.362756    -0.016081   -0.021934   -0.080746  
     -0.663743  5.030978  6.385622    -0.055840    0.080228    0.056576  
     -0.606524  1.961685  6.472553     0.146217    0.046768   -0.051190  
     -0.567268  1.968216  3.341940    -0.115419   -0.012606   -0.009629  
      0.730847 -1.935740  8.223856    -0.055155   -0.140657    0.068836  
      0.756338 -1.942338 11.438888     0.007530    0.059005    0.107810  
      0.882123 -4.997057  8.303684     0.102890   -0.071579   -0.099382  
      2.090809  0.234289  3.396049    -0.012416    0.222951    0.046543  
      4.928360  1.878161  6.465079    -0.072615    0.021404   -0.121905  
 
  92 f  =    7.595097 THz    47.721403 2PiTHz  253.345170 cm-1    31.410784 meV
             X         Y         Z           dx          dy          dz
      2.124835  0.228444  6.506617    -0.048749    0.034568    0.095363  
      0.324923 -4.154552  4.773083    -0.008322    0.002043   -0.043070  
      1.216448 -2.361878  4.804560     0.003802   -0.007771    0.074149  
      0.258634 -1.981773  5.163292    -0.002565   -0.014549    0.036347  
      1.429444 -2.439315  3.740089     0.019878    0.021582    0.039694  
      1.955797 -2.677575  5.536787    -0.005742   -0.022255    0.038158  
     -5.025865 -1.764611  9.717240     0.042679   -0.293097   -0.032154  
     -4.204110 -3.378587  7.788823    -0.031709    0.006516   -0.135661  
     -3.337605 -0.865251  7.872005    -0.113254    0.219804   -0.076022  
     -1.756439  0.131940  9.791705     0.065461   -0.125806    0.001517  
     -1.743834  1.344936  2.425766    -0.085296    0.097342   -0.002391  
     -1.717384  1.122339  7.345692     0.107356    0.291038    0.390950  
     -1.042630  1.896660  4.895063    -0.034878   -0.223403   -0.009778  
     -0.787153  3.520998  6.967360     0.175852   -0.012893   -0.014701  
     -0.739284 -1.338415  7.785064     0.002922    0.051905   -0.040537  
     -0.526567 -1.044511 11.900521    -0.072765   -0.124627   -0.061900  
     -4.466507  1.934636  9.652422    -0.019080    0.009641    0.016520  
      0.725398 -3.493559  7.691168     0.103028   -0.014291   -0.071786  
      0.845778  5.570662  6.658857    -0.014444    0.006201   -0.117169  
      0.773244  1.101422  3.074898     0.026641    0.010610   -0.035764  
      0.880396 -1.867291  9.832408     0.183667   -0.129408   -0.028506  
      0.879557  1.426713  6.692550     0.007547    0.021245   -0.103141  
      1.478051 -4.920191  9.804119     0.015231   -0.074631   -0.015843  
      1.927717 -1.148177  7.532018     0.036405    0.068777    0.115622  
      1.949155 -0.513824  4.851019    -0.048095    0.010660    0.079759  
     -2.090220  1.056704 12.225170     0.041937   -0.052328   -0.025447  
     -5.853069 -1.328206  7.240335    -0.161517    0.059391    0.163912  
     -1.750047  5.954885  7.168937     0.105642   -0.059319    0.113343  
      3.384974  1.201572  3.381402     0.045040   -0.021634    0.064336  
      3.695540  0.896815  6.612118    -0.147401    0.206363    0.082392  
      4.542883  3.391313  6.990624    -0.140302    0.031140   -0.069063  
     -4.603408 -1.840046  8.148086    -0.016964    0.023570   -0.086673  
     -1.872678 -0.249737  8.201292    -0.021772    0.087471   -0.000801  
     -1.867605 -0.305489 11.362756    -0.008700   -0.075531   -0.038845  
     -0.663743  5.030978  6.385622     0.030891   -0.060079   -0.033427  
     -0.606524  1.961685  6.472553     0.023587    0.009946   -0.012662  
     -0.567268  1.968216  3.341940    -0.018588   -0.007767   -0.042972  
      0.730847 -1.935740  8.223856     0.018352   -0.015817   -0.028753  
      0.756338 -1.942338 11.438888    -0.033266   -0.009208   -0.051915  
      0.882123 -4.997057  8.303684     0.078673   -0.036833   -0.047376  
      2.090809  0.234289  3.396049     0.028611   -0.005347    0.096487  
      4.928360  1.878161  6.465079    -0.102311    0.095265   -0.046475  
 
  93 f  =    7.374048 THz    46.332513 2PiTHz  245.971778 cm-1    30.496600 meV
             X         Y         Z           dx          dy          dz
      2.124835  0.228444  6.506617    -0.097544   -0.019776   -0.010830  
      0.324923 -4.154552  4.773083    -0.142509    0.132723   -0.024593  
      1.216448 -2.361878  4.804560     0.124674   -0.003512   -0.060655  
      0.258634 -1.981773  5.163292     0.099250    0.067573   -0.015611  
      1.429444 -2.439315  3.740089     0.043245   -0.023735   -0.033474  
      1.955797 -2.677575  5.536787     0.048852   -0.067039   -0.043299  
     -5.025865 -1.764611  9.717240    -0.004250    0.148234    0.102170  
     -4.204110 -3.378587  7.788823    -0.045271    0.023025    0.064809  
     -3.337605 -0.865251  7.872005    -0.013794    0.044056    0.127631  
     -1.756439  0.131940  9.791705     0.092182   -0.008142   -0.025943  
     -1.743834  1.344936  2.425766    -0.152768   -0.025427    0.112935  
     -1.717384  1.122339  7.345692     0.018889    0.026229   -0.138239  
     -1.042630  1.896660  4.895063     0.173839   -0.023792   -0.057950  
     -0.787153  3.520998  6.967360    -0.209773    0.010652    0.006618  
     -0.739284 -1.338415  7.785064     0.103997    0.206161   -0.160282  
     -0.526567 -1.044511 11.900521    -0.062058   -0.104166   -0.020345  
     -4.466507  1.934636  9.652422     0.045973   -0.060146    0.004207  
      0.725398 -3.493559  7.691168    -0.186225   -0.058081    0.045926  
      0.845778  5.570662  6.658857     0.032633   -0.092101    0.058146  
      0.773244  1.101422  3.074898    -0.050715   -0.180485   -0.089832  
      0.880396 -1.867291  9.832408    -0.001527   -0.084066    0.005302  
      0.879557  1.426713  6.692550     0.120114    0.219803   -0.080104  
      1.478051 -4.920191  9.804119     0.071126    0.009168    0.040611  
      1.927717 -1.148177  7.532018    -0.027723   -0.100576   -0.090569  
      1.949155 -0.513824  4.851019     0.338626   -0.089223   -0.008799  
     -2.090220  1.056704 12.225170     0.036801   -0.053902    0.017251  
     -5.853069 -1.328206  7.240335    -0.114852   -0.007436    0.197787  
     -1.750047  5.954885  7.168937    -0.010870    0.003732    0.027152  
      3.384974  1.201572  3.381402     0.049905   -0.024195   -0.032799  
      3.695540  0.896815  6.612118    -0.152506    0.136244   -0.130206  
      4.542883  3.391313  6.990624    -0.043266   -0.008706    0.073668  
     -4.603408 -1.840046  8.148086    -0.041011    0.052877    0.167481  
     -1.872678 -0.249737  8.201292     0.030145    0.115067   -0.079085  
     -1.867605 -0.305489 11.362756    -0.005755   -0.062405   -0.046064  
     -0.663743  5.030978  6.385622    -0.015459    0.022743    0.112034  
     -0.606524  1.961685  6.472553     0.069404    0.093239   -0.090755  
     -0.567268  1.968216  3.341940     0.023120   -0.063119   -0.115756  
      0.730847 -1.935740  8.223856    -0.053322   -0.052095   -0.022613  
      0.756338 -1.942338 11.438888    -0.027307   -0.049768    0.044875  
      0.882123 -4.997057  8.303684     0.072978   -0.062143    0.051506  
      2.090809  0.234289  3.396049     0.085072   -0.012377    0.018370  
      4.928360  1.878161  6.465079    -0.099552    0.030743    0.019494  
 
  94 f  =    7.337515 THz    46.102968 2PiTHz  244.753165 cm-1    30.345511 meV
             X         Y         Z           dx          dy          dz
      2.124835  0.228444  6.506617     0.035729   -0.056387    0.077601  
      0.324923 -4.154552  4.773083    -0.034823    0.047995   -0.050109  
      1.216448 -2.361878  4.804560     0.025023    0.005758   -0.009468  
      0.258634 -1.981773  5.163292     0.018156    0.017604   -0.007448  
      1.429444 -2.439315  3.740089     0.015743    0.004550   -0.003712  
      1.955797 -2.677575  5.536787     0.001329   -0.028725   -0.006554  
     -5.025865 -1.764611  9.717240    -0.091692   -0.053931   -0.009444  
     -4.204110 -3.378587  7.788823    -0.075692    0.024636   -0.121416  
     -3.337605 -0.865251  7.872005     0.018316    0.009611    0.240959  
     -1.756439  0.131940  9.791705    -0.160239    0.078482    0.095268  
     -1.743834  1.344936  2.425766    -0.089821    0.033557    0.080038  
     -1.717384  1.122339  7.345692     0.073081   -0.041024    0.020185  
     -1.042630  1.896660  4.895063     0.069713   -0.028087   -0.043375  
     -0.787153  3.520998  6.967360    -0.099969   -0.036528   -0.069503  
     -0.739284 -1.338415  7.785064     0.045785    0.063767    0.120227  
     -0.526567 -1.044511 11.900521     0.155465    0.296664   -0.039263  
     -4.466507  1.934636  9.652422     0.023704   -0.009743    0.017281  
      0.725398 -3.493559  7.691168     0.049768   -0.022447   -0.012695  
      0.845778  5.570662  6.658857    -0.045090   -0.015609    0.215814  
      0.773244  1.101422  3.074898     0.049714    0.084142   -0.023120  
      0.880396 -1.867291  9.832408    -0.132852   -0.297069   -0.025834  
      0.879557  1.426713  6.692550     0.032509   -0.020225   -0.066452  
      1.478051 -4.920191  9.804119     0.158412   -0.384509   -0.041448  
      1.927717 -1.148177  7.532018     0.092865    0.043450    0.195674  
      1.949155 -0.513824  4.851019     0.089212   -0.038460    0.020935  
     -2.090220  1.056704 12.225170    -0.039546    0.132373   -0.148783  
     -5.853069 -1.328206  7.240335     0.132996    0.003945   -0.240773  
     -1.750047  5.954885  7.168937    -0.076944    0.012763   -0.009091  
      3.384974  1.201572  3.381402    -0.001752    0.013313   -0.002964  
      3.695540  0.896815  6.612118    -0.043744    0.069186   -0.024460  
      4.542883  3.391313  6.990624    -0.089099    0.022313   -0.160610  
     -4.603408 -1.840046  8.148086    -0.025872    0.017771   -0.018822  
     -1.872678 -0.249737  8.201292     0.030446    0.046938    0.168762  
     -1.867605 -0.305489 11.362756    -0.079282    0.036185    0.098052  
     -0.663743  5.030978  6.385622    -0.085165   -0.008744    0.014518  
     -0.606524  1.961685  6.472553     0.031550   -0.053268   -0.058274  
     -0.567268  1.968216  3.341940     0.003704    0.042412   -0.074074  
      0.730847 -1.935740  8.223856     0.033906   -0.053355   -0.006686  
      0.756338 -1.942338 11.438888     0.000432    0.063377   -0.059089  
      0.882123 -4.997057  8.303684     0.020567   -0.037681   -0.011220  
      2.090809  0.234289  3.396049     0.001236    0.017303    0.027087  
      4.928360  1.878161  6.465079    -0.005642   -0.003767   -0.086753  
 
  95 f  =    6.882555 THz    43.244370 2PiTHz  229.577329 cm-1    28.463948 meV
             X         Y         Z           dx          dy          dz
      2.124835  0.228444  6.506617     0.015566    0.000798    0.148261  
      0.324923 -4.154552  4.773083     0.056386    0.017115   -0.150608  
      1.216448 -2.361878  4.804560    -0.048889    0.052492    0.026975  
      0.258634 -1.981773  5.163292    -0.044251   -0.008541    0.003164  
      1.429444 -2.439315  3.740089     0.009004    0.068825    0.018974  
      1.955797 -2.677575  5.536787    -0.044432    0.010613    0.025751  
     -5.025865 -1.764611  9.717240     0.004478    0.131779   -0.016296  
     -4.204110 -3.378587  7.788823    -0.118692   -0.005719   -0.137543  
     -3.337605 -0.865251  7.872005     0.031285   -0.041470   -0.052997  
     -1.756439  0.131940  9.791705    -0.191101    0.143982    0.059450  
     -1.743834  1.344936  2.425766    -0.100094   -0.023800    0.061228  
     -1.717384  1.122339  7.345692     0.051545   -0.009206   -0.039946  
     -1.042630  1.896660  4.895063    -0.029658    0.206564   -0.032921  
     -0.787153  3.520998  6.967360     0.066260   -0.032844   -0.007245  
     -0.739284 -1.338415  7.785064    -0.004914    0.058856    0.006732  
     -0.526567 -1.044511 11.900521    -0.008705   -0.053250    0.051612  
     -4.466507  1.934636  9.652422     0.033417    0.047578    0.056186  
      0.725398 -3.493559  7.691168     0.095763   -0.026443    0.023853  
      0.845778  5.570662  6.658857     0.054377   -0.121240   -0.068161  
      0.773244  1.101422  3.074898    -0.062824   -0.117982    0.083814  
      0.880396 -1.867291  9.832408    -0.163277    0.259143   -0.040954  
      0.879557  1.426713  6.692550     0.050985    0.047939   -0.078026  
      1.478051 -4.920191  9.804119     0.026279    0.047579    0.001458  
      1.927717 -1.148177  7.532018     0.053723   -0.016079    0.074516  
      1.949155 -0.513824  4.851019    -0.057653    0.057019    0.136832  
     -2.090220  1.056704 12.225170     0.196016   -0.203955    0.314365  
     -5.853069 -1.328206  7.240335     0.021768    0.019014   -0.104612  
     -1.750047  5.954885  7.168937     0.064749   -0.227954    0.278042  
      3.384974  1.201572  3.381402     0.030331   -0.053481   -0.234776  
      3.695540  0.896815  6.612118     0.027684   -0.046940   -0.148581  
      4.542883  3.391313  6.990624    -0.072918    0.023505   -0.171289  
     -4.603408 -1.840046  8.148086    -0.022212    0.020712   -0.063599  
     -1.872678 -0.249737  8.201292    -0.027955    0.065547    0.055829  
     -1.867605 -0.305489 11.362756     0.010965   -0.077112    0.069943  
     -0.663743  5.030978  6.385622     0.028618   -0.061940   -0.004543  
     -0.606524  1.961685  6.472553     0.049968    0.007490   -0.068842  
     -0.567268  1.968216  3.341940    -0.045541   -0.004552   -0.053553  
      0.730847 -1.935740  8.223856    -0.026999    0.007007   -0.034476  
      0.756338 -1.942338 11.438888    -0.016238    0.055795   -0.083751  
      0.882123 -4.997057  8.303684     0.066426   -0.075116    0.012862  
      2.090809  0.234289  3.396049     0.011980   -0.066764    0.134434  
      4.928360  1.878161  6.465079    -0.022205    0.012189   -0.055475  
 
  96 f  =    6.745417 THz    42.382704 2PiTHz  225.002888 cm-1    27.896790 meV
             X         Y         Z           dx          dy          dz
      2.124835  0.228444  6.506617    -0.012146   -0.004598    0.181604  
      0.324923 -4.154552  4.773083    -0.079580    0.040436   -0.024417  
      1.216448 -2.361878  4.804560     0.049447   -0.016723    0.023892  
      0.258634 -1.981773  5.163292     0.038571    0.023253    0.014129  
      1.429444 -2.439315  3.740089     0.032243    0.005578    0.011370  
      1.955797 -2.677575  5.536787     0.011669   -0.040072    0.013042  
     -5.025865 -1.764611  9.717240     0.118109    0.041165   -0.054029  
     -4.204110 -3.378587  7.788823    -0.082701   -0.021942   -0.232510  
     -3.337605 -0.865251  7.872005     0.035291    0.009269    0.069575  
     -1.756439  0.131940  9.791705     0.197450   -0.035589    0.073850  
     -1.743834  1.344936  2.425766     0.014022   -0.021086   -0.153095  
     -1.717384  1.122339  7.345692     0.015650   -0.085040   -0.037437  
     -1.042630  1.896660  4.895063     0.096347   -0.002600   -0.089221  
     -0.787153  3.520998  6.967360    -0.075319    0.037982   -0.180306  
     -0.739284 -1.338415  7.785064    -0.092719   -0.194503    0.091403  
     -0.526567 -1.044511 11.900521    -0.044984   -0.129166    0.076924  
     -4.466507  1.934636  9.652422    -0.004636   -0.043312   -0.006464  
      0.725398 -3.493559  7.691168    -0.050816   -0.024406   -0.114638  
      0.845778  5.570662  6.658857    -0.111135    0.236752    0.150431  
      0.773244  1.101422  3.074898    -0.051714   -0.114444    0.065121  
      0.880396 -1.867291  9.832408     0.139750    0.128561   -0.040166  
      0.879557  1.426713  6.692550    -0.077680   -0.074760    0.214739  
      1.478051 -4.920191  9.804119     0.021389    0.098989   -0.048025  
      1.927717 -1.148177  7.532018    -0.024000   -0.140425   -0.084284  
      1.949155 -0.513824  4.851019     0.156184   -0.017458    0.113051  
     -2.090220  1.056704 12.225170     0.039621    0.040540    0.068807  
     -5.853069 -1.328206  7.240335    -0.021011   -0.012696   -0.003707  
     -1.750047  5.954885  7.168937     0.018007    0.112337    0.038651  
      3.384974  1.201572  3.381402    -0.099313    0.194478    0.206484  
      3.695540  0.896815  6.612118     0.013458   -0.039417    0.054970  
      4.542883  3.391313  6.990624    -0.114276   -0.017585   -0.173357  
     -4.603408 -1.840046  8.148086     0.040834   -0.019492   -0.102220  
     -1.872678 -0.249737  8.201292     0.076414   -0.049603    0.099245  
     -1.867605 -0.305489 11.362756     0.050862    0.035478    0.125425  
     -0.663743  5.030978  6.385622    -0.042584    0.145667   -0.026031  
     -0.606524  1.961685  6.472553    -0.040174   -0.013230   -0.065567  
     -0.567268  1.968216  3.341940    -0.016860   -0.027359   -0.175628  
      0.730847 -1.935740  8.223856    -0.028604   -0.095259   -0.031220  
      0.756338 -1.942338 11.438888     0.001897   -0.007557   -0.074015  
      0.882123 -4.997057  8.303684    -0.041026    0.053377   -0.013205  
      2.090809  0.234289  3.396049     0.029617    0.040071    0.184885  
      4.928360  1.878161  6.465079    -0.037036   -0.013340   -0.117089  
 
  97 f  =    6.705207 THz    42.130058 2PiTHz  223.661630 cm-1    27.730495 meV
             X         Y         Z           dx          dy          dz
      2.124835  0.228444  6.506617    -0.025726    0.023019    0.075299  
      0.324923 -4.154552  4.773083    -0.053745    0.006935    0.017891  
      1.216448 -2.361878  4.804560     0.035156   -0.020479    0.014425  
      0.258634 -1.981773  5.163292     0.032383    0.004043    0.028426  
      1.429444 -2.439315  3.740089    -0.001691   -0.014791    0.002397  
      1.955797 -2.677575  5.536787     0.026276   -0.027497   -0.007471  
     -5.025865 -1.764611  9.717240     0.019180   -0.017804   -0.051103  
     -4.204110 -3.378587  7.788823    -0.246080   -0.000967   -0.129671  
     -3.337605 -0.865251  7.872005     0.074783   -0.087035    0.009233  
     -1.756439  0.131940  9.791705     0.089185    0.034819    0.026132  
     -1.743834  1.344936  2.425766     0.031241    0.043683   -0.098274  
     -1.717384  1.122339  7.345692     0.020429    0.014681    0.082872  
     -1.042630  1.896660  4.895063     0.007173   -0.064339    0.052197  
     -0.787153  3.520998  6.967360    -0.213534    0.027805   -0.008560  
     -0.739284 -1.338415  7.785064     0.031931    0.032082    0.095095  
     -0.526567 -1.044511 11.900521     0.096766    0.160536    0.118007  
     -4.466507  1.934636  9.652422    -0.015154   -0.040060   -0.004217  
      0.725398 -3.493559  7.691168    -0.196797    0.015824   -0.018335  
      0.845778  5.570662  6.658857     0.184965   -0.281635   -0.193757  
      0.773244  1.101422  3.074898     0.124864    0.192142    0.237665  
      0.880396 -1.867291  9.832408     0.087337    0.041975    0.060641  
      0.879557  1.426713  6.692550     0.043943    0.124022    0.152228  
      1.478051 -4.920191  9.804119    -0.142908    0.093574   -0.064820  
      1.927717 -1.148177  7.532018    -0.027416   -0.038496   -0.011275  
      1.949155 -0.513824  4.851019     0.081221   -0.012672    0.014611  
     -2.090220  1.056704 12.225170    -0.013541    0.033027   -0.124757  
     -5.853069 -1.328206  7.240335    -0.051511    0.072936    0.050166  
     -1.750047  5.954885  7.168937     0.052613    0.072759   -0.124650  
      3.384974  1.201572  3.381402     0.145766   -0.239071   -0.192389  
      3.695540  0.896815  6.612118     0.073081   -0.159991    0.049321  
      4.542883  3.391313  6.990624    -0.215962   -0.006838   -0.060898  
     -4.603408 -1.840046  8.148086    -0.024866    0.026220   -0.067215  
     -1.872678 -0.249737  8.201292     0.038568    0.008135    0.076023  
     -1.867605 -0.305489 11.362756     0.065312   -0.044957   -0.012562  
     -0.663743  5.030978  6.385622     0.051224   -0.017495   -0.093898  
     -0.606524  1.961685  6.472553    -0.006657    0.035125    0.094262  
     -0.567268  1.968216  3.341940    -0.057091    0.016709    0.041810  
      0.730847 -1.935740  8.223856    -0.001124   -0.010284    0.093727  
      0.756338 -1.942338 11.438888    -0.035171    0.027677    0.079198  
      0.882123 -4.997057  8.303684    -0.019995    0.002879   -0.145877  
      2.090809  0.234289  3.396049     0.050805   -0.053352   -0.013503  
      4.928360  1.878161  6.465079    -0.073609   -0.000120   -0.052932  
 
  98 f  =    6.161307 THz    38.712635 2PiTHz  205.519087 cm-1    25.481108 meV
             X         Y         Z           dx          dy          dz
      2.124835  0.228444  6.506617    -0.048009   -0.075295    0.048134  
      0.324923 -4.154552  4.773083     0.019933    0.111487   -0.107959  
      1.216448 -2.361878  4.804560    -0.021380    0.053735   -0.070241  
      0.258634 -1.981773  5.163292    -0.010327    0.019626   -0.027635  
      1.429444 -2.439315  3.740089    -0.019686    0.030629   -0.036241  
      1.955797 -2.677575  5.536787    -0.020388   -0.013627   -0.045497  
     -5.025865 -1.764611  9.717240     0.017915    0.152328   -0.088471  
     -4.204110 -3.378587  7.788823     0.159041    0.033352    0.069425  
     -3.337605 -0.865251  7.872005    -0.019154    0.144605   -0.159104  
     -1.756439  0.131940  9.791705     0.031498    0.033489   -0.021470  
     -1.743834  1.344936  2.425766    -0.057498    0.087610    0.051386  
     -1.717384  1.122339  7.345692    -0.004178   -0.006886    0.012489  
     -1.042630  1.896660  4.895063     0.050377    0.058300    0.041129  
     -0.787153  3.520998  6.967360     0.017108    0.029456   -0.069137  
     -0.739284 -1.338415  7.785064    -0.104351   -0.200824    0.240596  
     -0.526567 -1.044511 11.900521    -0.053574   -0.034545    0.068401  
     -4.466507  1.934636  9.652422     0.089852    0.060192    0.046538  
      0.725398 -3.493559  7.691168     0.014806   -0.022980    0.080608  
      0.845778  5.570662  6.658857    -0.009903   -0.024281   -0.131053  
      0.773244  1.101422  3.074898    -0.104948   -0.157655    0.097534  
      0.880396 -1.867291  9.832408     0.074017   -0.064439    0.136371  
      0.879557  1.426713  6.692550    -0.088038   -0.153022    0.209581  
      1.478051 -4.920191  9.804119     0.120773   -0.078327   -0.075300  
      1.927717 -1.148177  7.532018    -0.077079    0.029894    0.138215  
      1.949155 -0.513824  4.851019     0.064914   -0.077436    0.010429  
     -2.090220  1.056704 12.225170    -0.053338   -0.001064   -0.125227  
     -5.853069 -1.328206  7.240335     0.022075    0.078444    0.030628  
     -1.750047  5.954885  7.168937    -0.052533   -0.038614   -0.055527  
      3.384974  1.201572  3.381402    -0.015697   -0.071935   -0.095958  
      3.695540  0.896815  6.612118    -0.117877    0.193078   -0.366118  
      4.542883  3.391313  6.990624     0.113061    0.016185    0.087995  
     -4.603408 -1.840046  8.148086     0.103782    0.085387   -0.085916  
     -1.872678 -0.249737  8.201292     0.010004   -0.010157    0.001951  
     -1.867605 -0.305489 11.362756    -0.013724   -0.034532   -0.073233  
     -0.663743  5.030978  6.385622    -0.034059    0.028631   -0.132060  
     -0.606524  1.961685  6.472553     0.002317   -0.002237    0.066441  
     -0.567268  1.968216  3.341940    -0.000990    0.045335    0.044694  
      0.730847 -1.935740  8.223856    -0.024445   -0.077135    0.211798  
      0.756338 -1.942338 11.438888     0.016358    0.038005    0.171390  
      0.882123 -4.997057  8.303684    -0.010660   -0.086911   -0.056869  
      2.090809  0.234289  3.396049    -0.027333   -0.100455   -0.013496  
      4.928360  1.878161  6.465079     0.030167    0.079280   -0.130708  
 
  99 f  =    5.970261 THz    37.512256 2PiTHz  199.146467 cm-1    24.691004 meV
             X         Y         Z           dx          dy          dz
      2.124835  0.228444  6.506617    -0.021711   -0.056172   -0.112510  
      0.324923 -4.154552  4.773083    -0.167604   -0.171069    0.447399  
      1.216448 -2.361878  4.804560     0.075797   -0.133573    0.234214  
      0.258634 -1.981773  5.163292     0.061288   -0.003176    0.107149  
      1.429444 -2.439315  3.740089     0.019529   -0.138683    0.113505  
      1.955797 -2.677575  5.536787     0.052340   -0.020857    0.127444  
     -5.025865 -1.764611  9.717240     0.006003    0.137862    0.009465  
     -4.204110 -3.378587  7.788823    -0.090481    0.082364    0.011289  
     -3.337605 -0.865251  7.872005    -0.058401    0.106816   -0.020433  
     -1.756439  0.131940  9.791705    -0.004517    0.037099    0.022776  
     -1.743834  1.344936  2.425766    -0.052153    0.017407    0.072406  
     -1.717384  1.122339  7.345692    -0.088086    0.048014    0.001872  
     -1.042630  1.896660  4.895063     0.084055    0.027396    0.010828  
     -0.787153  3.520998  6.967360     0.089206    0.012201   -0.029177  
     -0.739284 -1.338415  7.785064    -0.067320   -0.017178    0.042867  
     -0.526567 -1.044511 11.900521     0.031992   -0.029365    0.015980  
     -4.466507  1.934636  9.652422    -0.129118   -0.249978   -0.202895  
      0.725398 -3.493559  7.691168     0.188145    0.027687   -0.026290  
      0.845778  5.570662  6.658857     0.090006   -0.073603   -0.011496  
      0.773244  1.101422  3.074898    -0.004690    0.047783   -0.061086  
      0.880396 -1.867291  9.832408    -0.039264   -0.038724   -0.014081  
      0.879557  1.426713  6.692550    -0.103503   -0.186091    0.118973  
      1.478051 -4.920191  9.804119     0.015140   -0.064527   -0.005922  
      1.927717 -1.148177  7.532018    -0.025520    0.047383    0.020426  
      1.949155 -0.513824  4.851019     0.129321   -0.012734   -0.093644  
     -2.090220  1.056704 12.225170     0.076758   -0.075677    0.088793  
     -5.853069 -1.328206  7.240335    -0.037520    0.041881   -0.032811  
     -1.750047  5.954885  7.168937     0.076166    0.009711    0.001681  
      3.384974  1.201572  3.381402    -0.043553    0.190635   -0.203615  
      3.695540  0.896815  6.612118    -0.029904   -0.020834   -0.114667  
      4.542883  3.391313  6.990624    -0.023114   -0.033169   -0.038979  
     -4.603408 -1.840046  8.148086    -0.063607    0.137953    0.002285  
     -1.872678 -0.249737  8.201292    -0.056198    0.065035    0.019798  
     -1.867605 -0.305489 11.362756     0.065272   -0.038068    0.020333  
     -0.663743  5.030978  6.385622     0.078062    0.027903   -0.009428  
     -0.606524  1.961685  6.472553    -0.026872   -0.016709    0.044243  
     -0.567268  1.968216  3.341940    -0.000985    0.074879   -0.009684  
      0.730847 -1.935740  8.223856    -0.029250    0.035245   -0.012242  
      0.756338 -1.942338 11.438888    -0.002176   -0.050040   -0.025642  
      0.882123 -4.997057  8.303684     0.063563    0.010900   -0.025836  
      2.090809  0.234289  3.396049     0.035812    0.085281   -0.103232  
      4.928360  1.878161  6.465079    -0.018057   -0.049358   -0.019534  
 
 100 f  =    5.419406 THz    34.051135 2PiTHz  180.771943 cm-1    22.412854 meV
             X         Y         Z           dx          dy          dz
      2.124835  0.228444  6.506617     0.019134    0.133962    0.069482  
      0.324923 -4.154552  4.773083    -0.020152   -0.100803   -0.036899  
      1.216448 -2.361878  4.804560     0.014189   -0.054485    0.036666  
      0.258634 -1.981773  5.163292     0.011104   -0.040159    0.042631  
      1.429444 -2.439315  3.740089    -0.001733   -0.000477    0.014303  
      1.955797 -2.677575  5.536787     0.023769   -0.032772    0.000813  
     -5.025865 -1.764611  9.717240     0.047034   -0.069830   -0.013278  
     -4.204110 -3.378587  7.788823    -0.000007   -0.056523   -0.029203  
     -3.337605 -0.865251  7.872005    -0.008589    0.058999    0.023056  
     -1.756439  0.131940  9.791705    -0.057555    0.105834    0.057124  
     -1.743834  1.344936  2.425766     0.118481   -0.187625   -0.091584  
     -1.717384  1.122339  7.345692     0.019209    0.159736    0.085944  
     -1.042630  1.896660  4.895063     0.100877   -0.022451    0.037212  
     -0.787153  3.520998  6.967360    -0.014349    0.051463    0.053365  
     -0.739284 -1.338415  7.785064    -0.039569    0.186575    0.047616  
     -0.526567 -1.044511 11.900521    -0.018736   -0.137864   -0.032708  
     -4.466507  1.934636  9.652422    -0.051267   -0.090800    0.033118  
      0.725398 -3.493559  7.691168    -0.181675    0.076213   -0.003482  
      0.845778  5.570662  6.658857     0.011633   -0.027517    0.014233  
      0.773244  1.101422  3.074898    -0.097350   -0.170672   -0.032996  
      0.880396 -1.867291  9.832408     0.005033   -0.003499   -0.008114  
      0.879557  1.426713  6.692550     0.110510    0.206628    0.119837  
      1.478051 -4.920191  9.804119    -0.041668   -0.179817   -0.137569  
      1.927717 -1.148177  7.532018    -0.088765    0.090997    0.014227  
      1.949155 -0.513824  4.851019    -0.021692    0.030868    0.063643  
     -2.090220  1.056704 12.225170    -0.115471    0.016196   -0.068551  
     -5.853069 -1.328206  7.240335     0.050683    0.032486   -0.011988  
     -1.750047  5.954885  7.168937    -0.010622   -0.041999    0.017429  
      3.384974  1.201572  3.381402    -0.173832    0.095660   -0.113610  
      3.695540  0.896815  6.612118     0.077319   -0.042191    0.039998  
      4.542883  3.391313  6.990624     0.357010   -0.089528   -0.047218  
     -4.603408 -1.840046  8.148086     0.056646   -0.043196   -0.026655  
     -1.872678 -0.249737  8.201292    -0.069286    0.208074    0.075806  
     -1.867605 -0.305489 11.362756     0.004494   -0.031598    0.032247  
     -0.663743  5.030978  6.385622     0.011410    0.014758   -0.001928  
     -0.606524  1.961685  6.472553     0.089661    0.110336    0.078187  
     -0.567268  1.968216  3.341940    -0.001545   -0.093535   -0.006840  
      0.730847 -1.935740  8.223856    -0.115632    0.116148    0.001829  
      0.756338 -1.942338 11.438888     0.109934   -0.067563   -0.013858  
      0.882123 -4.997057  8.303684    -0.199461    0.039949   -0.142350  
      2.090809  0.234289  3.396049    -0.079402   -0.072934    0.021039  
      4.928360  1.878161  6.465079     0.185085   -0.179638   -0.116751  
 
 101 f  =    5.202068 THz    32.685556 2PiTHz  173.522304 cm-1    21.514014 meV
             X         Y         Z           dx          dy          dz
      2.124835  0.228444  6.506617    -0.160390    0.191320    0.026070  
      0.324923 -4.154552  4.773083    -0.004552   -0.156476    0.002786  
      1.216448 -2.361878  4.804560     0.012471   -0.094855    0.047852  
      0.258634 -1.981773  5.163292     0.006767   -0.062383    0.041975  
      1.429444 -2.439315  3.740089    -0.001460   -0.026806    0.019949  
      1.955797 -2.677575  5.536787     0.026407   -0.029665    0.013851  
     -5.025865 -1.764611  9.717240     0.001037   -0.076378   -0.057732  
     -4.204110 -3.378587  7.788823     0.395039    0.005816    0.006801  
     -3.337605 -0.865251  7.872005     0.028206    0.045051    0.029593  
     -1.756439  0.131940  9.791705    -0.017937   -0.021207    0.058683  
     -1.743834  1.344936  2.425766     0.094788    0.151727   -0.086815  
     -1.717384  1.122339  7.345692    -0.181440    0.021407   -0.054430  
     -1.042630  1.896660  4.895063     0.011747    0.041047   -0.103155  
     -0.787153  3.520998  6.967360    -0.314078    0.010256   -0.028288  
     -0.739284 -1.338415  7.785064     0.070505    0.118391    0.019217  
     -0.526567 -1.044511 11.900521    -0.014633   -0.086457    0.046473  
     -4.466507  1.934636  9.652422    -0.115854   -0.071249    0.016237  
      0.725398 -3.493559  7.691168     0.063531    0.025317    0.080754  
      0.845778  5.570662  6.658857    -0.074756   -0.049155    0.029889  
      0.773244  1.101422  3.074898     0.098264    0.001015   -0.061031  
      0.880396 -1.867291  9.832408     0.038057    0.083562    0.018694  
      0.879557  1.426713  6.692550    -0.178684    0.089786    0.077391  
      1.478051 -4.920191  9.804119     0.019710   -0.023962    0.017884  
      1.927717 -1.148177  7.532018     0.011304    0.111015    0.013738  
      1.949155 -0.513824  4.851019    -0.087621    0.047952    0.036488  
     -2.090220  1.056704 12.225170     0.105375   -0.053359    0.059799  
     -5.853069 -1.328206  7.240335     0.102883   -0.185416   -0.055197  
     -1.750047  5.954885  7.168937    -0.084695   -0.011298   -0.033048  
      3.384974  1.201572  3.381402     0.132358   -0.144856   -0.053340  
      3.695540  0.896815  6.612118    -0.073631    0.079096    0.028950  
      4.542883  3.391313  6.990624    -0.088850   -0.012777   -0.029907  
     -4.603408 -1.840046  8.148086     0.166347   -0.082477   -0.034786  
     -1.872678 -0.249737  8.201292     0.015224    0.066983    0.047888  
     -1.867605 -0.305489 11.362756    -0.029767   -0.108361    0.074226  
     -0.663743  5.030978  6.385622    -0.132345   -0.016337   -0.044844  
     -0.606524  1.961685  6.472553    -0.252455    0.048924   -0.065730  
     -0.567268  1.968216  3.341940     0.190306    0.052144   -0.096848  
      0.730847 -1.935740  8.223856     0.069147    0.083665    0.032614  
      0.756338 -1.942338 11.438888     0.016658   -0.042434    0.006360  
      0.882123 -4.997057  8.303684     0.102254   -0.023400    0.007741  
      2.090809  0.234289  3.396049     0.065568   -0.050285    0.008337  
      4.928360  1.878161  6.465079    -0.024504    0.015264   -0.001513  
 
 102 f  =    4.976154 THz    31.266099 2PiTHz  165.986635 cm-1    20.579711 meV
             X         Y         Z           dx          dy          dz
      2.124835  0.228444  6.506617     0.068494   -0.186373   -0.015008  
      0.324923 -4.154552  4.773083     0.058849    0.119225   -0.106062  
      1.216448 -2.361878  4.804560    -0.006764    0.086542   -0.108570  
      0.258634 -1.981773  5.163292     0.002392    0.025181   -0.020890  
      1.429444 -2.439315  3.740089    -0.038281    0.054532   -0.059944  
      1.955797 -2.677575  5.536787     0.013447    0.022726   -0.082029  
     -5.025865 -1.764611  9.717240     0.010613    0.086067    0.015734  
     -4.204110 -3.378587  7.788823     0.034409    0.158568   -0.042806  
     -3.337605 -0.865251  7.872005    -0.030594    0.161982    0.019122  
     -1.756439  0.131940  9.791705    -0.018836   -0.045202    0.085067  
     -1.743834  1.344936  2.425766     0.149979    0.030314   -0.109693  
     -1.717384  1.122339  7.345692    -0.093425    0.110335    0.040270  
     -1.042630  1.896660  4.895063    -0.024019    0.124017   -0.083511  
     -0.787153  3.520998  6.967360    -0.011348   -0.051621   -0.034321  
     -0.739284 -1.338415  7.785064     0.089723    0.190736    0.033603  
     -0.526567 -1.044511 11.900521    -0.067014   -0.158271    0.091250  
     -4.466507  1.934636  9.652422     0.081946    0.122010    0.060442  
      0.725398 -3.493559  7.691168    -0.069054   -0.000231    0.044835  
      0.845778  5.570662  6.658857     0.051355   -0.233758    0.039908  
      0.773244  1.101422  3.074898     0.056994    0.155112   -0.043911  
      0.880396 -1.867291  9.832408     0.005809    0.012836    0.043853  
      0.879557  1.426713  6.692550    -0.117823   -0.284729   -0.092832  
      1.478051 -4.920191  9.804119    -0.003329   -0.091313   -0.014151  
      1.927717 -1.148177  7.532018     0.121859   -0.171509   -0.022659  
      1.949155 -0.513824  4.851019    -0.005207    0.001612   -0.066478  
     -2.090220  1.056704 12.225170    -0.142310   -0.135744    0.031190  
     -5.853069 -1.328206  7.240335    -0.097516    0.044454    0.082232  
     -1.750047  5.954885  7.168937     0.064400    0.072055   -0.032982  
      3.384974  1.201572  3.381402    -0.080334    0.108070    0.091499  
      3.695540  0.896815  6.612118     0.073099   -0.154088    0.091169  
      4.542883  3.391313  6.990624     0.022420   -0.101248   -0.021457  
     -4.603408 -1.840046  8.148086    -0.019513    0.185694    0.017374  
     -1.872678 -0.249737  8.201292    -0.001021    0.131956    0.068766  
     -1.867605 -0.305489 11.362756    -0.050027   -0.179512    0.084959  
     -0.663743  5.030978  6.385622     0.000361   -0.058894    0.007452  
     -0.606524  1.961685  6.472553    -0.055636   -0.066968   -0.086117  
     -0.567268  1.968216  3.341940     0.069596    0.200545   -0.092849  
      0.730847 -1.935740  8.223856     0.034848    0.010131    0.046198  
      0.756338 -1.942338 11.438888    -0.037090   -0.102232    0.060581  
      0.882123 -4.997057  8.303684    -0.062814   -0.013390    0.011203  
      2.090809  0.234289  3.396049    -0.024271    0.084722   -0.047673  
      4.928360  1.878161  6.465079     0.050402   -0.139996   -0.016583  
 
 103 f  =    4.928645 THz    30.967589 2PiTHz  164.401898 cm-1    20.383228 meV
             X         Y         Z           dx          dy          dz
      2.124835  0.228444  6.506617    -0.095103    0.024365    0.104803  
      0.324923 -4.154552  4.773083     0.024884   -0.210711   -0.316681  
      1.216448 -2.361878  4.804560     0.054809   -0.123609   -0.139191  
      0.258634 -1.981773  5.163292     0.016047   -0.103224   -0.053585  
      1.429444 -2.439315  3.740089     0.056494    0.021727   -0.067610  
      1.955797 -2.677575  5.536787     0.032231   -0.069323   -0.073082  
     -5.025865 -1.764611  9.717240     0.065675    0.101110    0.140834  
     -4.204110 -3.378587  7.788823    -0.046553    0.080257    0.046055  
     -3.337605 -0.865251  7.872005    -0.041706    0.034408    0.044970  
     -1.756439  0.131940  9.791705     0.146659   -0.049714   -0.083974  
     -1.743834  1.344936  2.425766     0.027429    0.032021   -0.087816  
     -1.717384  1.122339  7.345692    -0.084880   -0.082162   -0.152264  
     -1.042630  1.896660  4.895063     0.004383    0.089548   -0.038190  
     -0.787153  3.520998  6.967360     0.064116   -0.003678    0.064574  
     -0.739284 -1.338415  7.785064    -0.036652   -0.122538   -0.062265  
     -0.526567 -1.044511 11.900521     0.079841    0.068789    0.024890  
     -4.466507  1.934636  9.652422    -0.181603   -0.046330    0.210484  
      0.725398 -3.493559  7.691168     0.134963    0.004024   -0.086509  
      0.845778  5.570662  6.658857     0.125140    0.015624    0.052725  
      0.773244  1.101422  3.074898    -0.004817    0.060195   -0.058982  
      0.880396 -1.867291  9.832408    -0.055098   -0.114299    0.021756  
      0.879557  1.426713  6.692550    -0.083116   -0.017419    0.094444  
      1.478051 -4.920191  9.804119    -0.129513   -0.134362   -0.051100  
      1.927717 -1.148177  7.532018    -0.023742    0.038540    0.092083  
      1.949155 -0.513824  4.851019    -0.112493    0.103075    0.055506  
     -2.090220  1.056704 12.225170     0.065458    0.073774   -0.135076  
     -5.853069 -1.328206  7.240335    -0.050669    0.025856    0.122377  
     -1.750047  5.954885  7.168937     0.084320   -0.056737    0.179435  
      3.384974  1.201572  3.381402    -0.015790    0.056778   -0.184306  
      3.695540  0.896815  6.612118    -0.075048    0.024853    0.127445  
      4.542883  3.391313  6.990624     0.010303   -0.020420    0.013295  
     -4.603408 -1.840046  8.148086    -0.048872    0.081240    0.161680  
     -1.872678 -0.249737  8.201292     0.020119   -0.075001   -0.108380  
     -1.867605 -0.305489 11.362756     0.139546    0.046819   -0.081731  
     -0.663743  5.030978  6.385622     0.145410    0.031621    0.175668  
     -0.606524  1.961685  6.472553    -0.060799    0.011054   -0.030444  
     -0.567268  1.968216  3.341940    -0.016952    0.073320   -0.065652  
      0.730847 -1.935740  8.223856    -0.012928   -0.055532    0.012417  
      0.756338 -1.942338 11.438888     0.021878   -0.025911    0.050123  
      0.882123 -4.997057  8.303684     0.017551   -0.012178   -0.151972  
      2.090809  0.234289  3.396049    -0.028724    0.085308    0.061004  
      4.928360  1.878161  6.465079    -0.068808   -0.038458   -0.028157  
 
 104 f  =    4.818553 THz    30.275862 2PiTHz  160.729632 cm-1    19.927926 meV
             X         Y         Z           dx          dy          dz
      2.124835  0.228444  6.506617    -0.038343    0.019025   -0.000120  
      0.324923 -4.154552  4.773083     0.067978    0.071698    0.195531  
      1.216448 -2.361878  4.804560    -0.005369    0.046438    0.112131  
      0.258634 -1.981773  5.163292    -0.026611    0.001200    0.017687  
      1.429444 -2.439315  3.740089     0.014490   -0.030551    0.062449  
      1.955797 -2.677575  5.536787    -0.017618    0.053743    0.081865  
     -5.025865 -1.764611  9.717240     0.089472   -0.066560    0.099717  
     -4.204110 -3.378587  7.788823     0.037408    0.061158   -0.019374  
     -3.337605 -0.865251  7.872005    -0.044862    0.113798    0.127068  
     -1.756439  0.131940  9.791705     0.081937   -0.113600    0.051133  
     -1.743834  1.344936  2.425766     0.026633    0.049761   -0.088948  
     -1.717384  1.122339  7.345692    -0.016701   -0.021330    0.015734  
     -1.042630  1.896660  4.895063    -0.049084    0.154300   -0.009148  
     -0.787153  3.520998  6.967360    -0.019068   -0.033556    0.157741  
     -0.739284 -1.338415  7.785064    -0.076083   -0.051670   -0.071047  
     -0.526567 -1.044511 11.900521     0.154873    0.033924   -0.021884  
     -4.466507  1.934636  9.652422     0.002850    0.168020   -0.110040  
      0.725398 -3.493559  7.691168    -0.230364   -0.094949   -0.187342  
      0.845778  5.570662  6.658857     0.076181   -0.097242    0.164830  
      0.773244  1.101422  3.074898    -0.004829    0.059665    0.031806  
      0.880396 -1.867291  9.832408    -0.000835   -0.141809   -0.112838  
      0.879557  1.426713  6.692550    -0.055603   -0.021027   -0.008870  
      1.478051 -4.920191  9.804119     0.008920    0.194571   -0.098784  
      1.927717 -1.148177  7.532018    -0.068375   -0.071192   -0.089229  
      1.949155 -0.513824  4.851019    -0.174321   -0.014950    0.032533  
     -2.090220  1.056704 12.225170     0.014107   -0.049557    0.002865  
     -5.853069 -1.328206  7.240335     0.107238    0.059555   -0.056047  
     -1.750047  5.954885  7.168937    -0.021807   -0.061407    0.051333  
      3.384974  1.201572  3.381402     0.031790   -0.196859    0.083095  
      3.695540  0.896815  6.612118    -0.044443    0.132274   -0.203684  
      4.542883  3.391313  6.990624     0.140300    0.059677    0.026235  
     -4.603408 -1.840046  8.148086     0.025893    0.050708    0.093503  
     -1.872678 -0.249737  8.201292     0.007909   -0.007163    0.051359  
     -1.867605 -0.305489 11.362756     0.089476   -0.108390    0.076109  
     -0.663743  5.030978  6.385622     0.064325   -0.069687    0.166041  
     -0.606524  1.961685  6.472553    -0.063486    0.010353    0.015060  
     -0.567268  1.968216  3.341940    -0.026166    0.099818   -0.025103  
      0.730847 -1.935740  8.223856    -0.112930   -0.133908   -0.162393  
      0.756338 -1.942338 11.438888     0.176017    0.035581   -0.111900  
      0.882123 -4.997057  8.303684    -0.064925   -0.062736   -0.090558  
      2.090809  0.234289  3.396049    -0.100572   -0.066830    0.039094  
      4.928360  1.878161  6.465079     0.036997    0.109994   -0.129326  
 
 105 f  =    4.655171 THz    29.249303 2PiTHz  155.279795 cm-1    19.252232 meV
             X         Y         Z           dx          dy          dz
      2.124835  0.228444  6.506617     0.172236   -0.022479    0.009426  
      0.324923 -4.154552  4.773083    -0.062710   -0.106170   -0.121501  
      1.216448 -2.361878  4.804560     0.053676   -0.088594   -0.070388  
      0.258634 -1.981773  5.163292     0.033747   -0.026348   -0.034206  
      1.429444 -2.439315  3.740089     0.040157   -0.021975   -0.033580  
      1.955797 -2.677575  5.536787     0.019476   -0.061431   -0.032160  
     -5.025865 -1.764611  9.717240    -0.101268   -0.108665   -0.010664  
     -4.204110 -3.378587  7.788823     0.040778    0.062686   -0.027877  
     -3.337605 -0.865251  7.872005     0.001309   -0.013753    0.004684  
     -1.756439  0.131940  9.791705    -0.086691   -0.166077    0.032024  
     -1.743834  1.344936  2.425766     0.032598    0.169481   -0.000699  
     -1.717384  1.122339  7.345692     0.084328   -0.054360    0.057399  
     -1.042630  1.896660  4.895063     0.209584    0.068883    0.082354  
     -0.787153  3.520998  6.967360    -0.040350   -0.042610    0.123050  
     -0.739284 -1.338415  7.785064     0.095653    0.012221   -0.070894  
     -0.526567 -1.044511 11.900521    -0.099811   -0.060605    0.005194  
     -4.466507  1.934636  9.652422    -0.104292   -0.097862    0.078090  
      0.725398 -3.493559  7.691168     0.091814    0.031841   -0.194173  
      0.845778  5.570662  6.658857    -0.164602   -0.037122    0.063689  
      0.773244  1.101422  3.074898    -0.031185   -0.022148    0.015124  
      0.880396 -1.867291  9.832408    -0.051349   -0.050635   -0.035340  
      0.879557  1.426713  6.692550     0.115419   -0.032317    0.176585  
      1.478051 -4.920191  9.804119    -0.137706    0.251040   -0.047297  
      1.927717 -1.148177  7.532018     0.166545   -0.023638    0.020800  
      1.949155 -0.513824  4.851019     0.133318   -0.014407   -0.012802  
     -2.090220  1.056704 12.225170    -0.061330   -0.094470    0.058445  
     -5.853069 -1.328206  7.240335    -0.019580    0.096781   -0.038457  
     -1.750047  5.954885  7.168937    -0.161613   -0.036028   -0.040290  
      3.384974  1.201572  3.381402    -0.074869    0.079713   -0.160207  
      3.695540  0.896815  6.612118     0.092220    0.060096   -0.010703  
      4.542883  3.391313  6.990624     0.006411    0.096927    0.101462  
     -4.603408 -1.840046  8.148086    -0.057599    0.048127   -0.020297  
     -1.872678 -0.249737  8.201292     0.043328   -0.105641    0.011835  
     -1.867605 -0.305489 11.362756    -0.174663   -0.125512    0.058925  
     -0.663743  5.030978  6.385622    -0.193687   -0.095582    0.015635  
     -0.606524  1.961685  6.472553     0.158432   -0.045397    0.159377  
     -0.567268  1.968216  3.341940     0.068413    0.109820    0.048915  
      0.730847 -1.935740  8.223856     0.129389   -0.002130   -0.084825  
      0.756338 -1.942338 11.438888    -0.042296    0.082232   -0.026329  
      0.882123 -4.997057  8.303684    -0.082327    0.078747   -0.100296  
      2.090809  0.234289  3.396049    -0.024493   -0.011621   -0.043919  
      4.928360  1.878161  6.465079     0.030820    0.195613    0.002013  
 
 106 f  =    4.507886 THz    28.323885 2PiTHz  150.366901 cm-1    18.643111 meV
             X         Y         Z           dx          dy          dz
      2.124835  0.228444  6.506617    -0.042916   -0.025546    0.036217  
      0.324923 -4.154552  4.773083     0.059226   -0.010190    0.172199  
      1.216448 -2.361878  4.804560    -0.022000    0.007896    0.130872  
      0.258634 -1.981773  5.163292    -0.040835   -0.013589    0.006953  
      1.429444 -2.439315  3.740089     0.033221   -0.036807    0.076429  
      1.955797 -2.677575  5.536787    -0.034207    0.053757    0.110193  
     -5.025865 -1.764611  9.717240    -0.016877    0.067238    0.002118  
     -4.204110 -3.378587  7.788823     0.007448    0.012194   -0.019921  
     -3.337605 -0.865251  7.872005     0.159129   -0.103785    0.026946  
     -1.756439  0.131940  9.791705     0.141557    0.019958   -0.034197  
     -1.743834  1.344936  2.425766    -0.057709    0.018738   -0.026183  
     -1.717384  1.122339  7.345692     0.088774   -0.011716   -0.058111  
     -1.042630  1.896660  4.895063    -0.062983    0.147811   -0.008140  
     -0.787153  3.520998  6.967360     0.021010    0.064059    0.024961  
     -0.739284 -1.338415  7.785064     0.255508    0.108248   -0.000104  
     -0.526567 -1.044511 11.900521    -0.049977   -0.086618   -0.031325  
     -4.466507  1.934636  9.652422    -0.018134    0.081800   -0.084584  
      0.725398 -3.493559  7.691168     0.043160    0.009202   -0.048748  
      0.845778  5.570662  6.658857    -0.086114    0.136969   -0.061248  
      0.773244  1.101422  3.074898    -0.120035   -0.013419   -0.004300  
      0.880396 -1.867291  9.832408     0.117938   -0.193411    0.077739  
      0.879557  1.426713  6.692550     0.065882    0.110717   -0.081561  
      1.478051 -4.920191  9.804119    -0.048052    0.011846   -0.066135  
      1.927717 -1.148177  7.532018     0.215603    0.031239    0.168642  
      1.949155 -0.513824  4.851019    -0.205161    0.023246    0.036692  
     -2.090220  1.056704 12.225170    -0.043774    0.004260   -0.050676  
     -5.853069 -1.328206  7.240335    -0.034932   -0.094453    0.077513  
     -1.750047  5.954885  7.168937    -0.107843   -0.014557    0.055442  
      3.384974  1.201572  3.381402    -0.104321    0.019608   -0.028489  
      3.695540  0.896815  6.612118     0.047248   -0.195828   -0.199243  
      4.542883  3.391313  6.990624    -0.169370   -0.120971    0.025835  
     -4.603408 -1.840046  8.148086     0.072332    0.014103    0.029781  
     -1.872678 -0.249737  8.201292     0.199333   -0.000402   -0.041988  
     -1.867605 -0.305489 11.362756     0.006736    0.011997   -0.064938  
     -0.663743  5.030978  6.385622    -0.090934    0.094831    0.018574  
     -0.606524  1.961685  6.472553     0.052175    0.113533   -0.042951  
     -0.567268  1.968216  3.341940    -0.109423    0.055542   -0.023358  
      0.730847 -1.935740  8.223856     0.243582   -0.030917    0.098112  
      0.756338 -1.942338 11.438888    -0.040353   -0.161383    0.097680  
      0.882123 -4.997057  8.303684    -0.095505   -0.021997   -0.077083  
      2.090809  0.234289  3.396049    -0.164291    0.014222    0.043288  
      4.928360  1.878161  6.465079    -0.070915   -0.088538   -0.102289  
 
 107 f  =    4.297699 THz    27.003236 2PiTHz  143.355793 cm-1    17.773845 meV
             X         Y         Z           dx          dy          dz
      2.124835  0.228444  6.506617    -0.042802   -0.052663   -0.187784  
      0.324923 -4.154552  4.773083     0.074371   -0.113811   -0.022514  
      1.216448 -2.361878  4.804560     0.052680   -0.096515   -0.059752  
      0.258634 -1.981773  5.163292     0.022908   -0.078047   -0.007189  
      1.429444 -2.439315  3.740089     0.006934   -0.045204   -0.033812  
      1.955797 -2.677575  5.536787     0.052696   -0.022134   -0.044064  
     -5.025865 -1.764611  9.717240     0.050062   -0.058986   -0.022367  
     -4.204110 -3.378587  7.788823    -0.097979   -0.005171   -0.097802  
     -3.337605 -0.865251  7.872005     0.042112    0.052872    0.141045  
     -1.756439  0.131940  9.791705     0.200903   -0.086904    0.137836  
     -1.743834  1.344936  2.425766    -0.089529   -0.072218   -0.003853  
     -1.717384  1.122339  7.345692     0.167593   -0.019515    0.102662  
     -1.042630  1.896660  4.895063     0.037802   -0.133293   -0.072695  
     -0.787153  3.520998  6.967360     0.028883   -0.036963   -0.091832  
     -0.739284 -1.338415  7.785064    -0.039258   -0.072532    0.016664  
     -0.526567 -1.044511 11.900521    -0.015365   -0.033617    0.320744  
     -4.466507  1.934636  9.652422    -0.129849    0.085145    0.050110  
      0.725398 -3.493559  7.691168     0.017982    0.046587    0.103615  
      0.845778  5.570662  6.658857    -0.016321    0.050903    0.077388  
      0.773244  1.101422  3.074898    -0.003151    0.047464   -0.260159  
      0.880396 -1.867291  9.832408    -0.154420    0.170864    0.105938  
      0.879557  1.426713  6.692550     0.097365    0.073815   -0.166115  
      1.478051 -4.920191  9.804119    -0.029789    0.078517    0.019088  
      1.927717 -1.148177  7.532018    -0.071769    0.073773    0.014779  
      1.949155 -0.513824  4.851019    -0.151402   -0.013248   -0.140438  
     -2.090220  1.056704 12.225170     0.023044    0.042027    0.067780  
     -5.853069 -1.328206  7.240335     0.042936    0.090312    0.005391  
     -1.750047  5.954885  7.168937    -0.043828   -0.043075   -0.096345  
      3.384974  1.201572  3.381402    -0.010812   -0.047430   -0.057052  
      3.695540  0.896815  6.612118    -0.054330    0.008209   -0.157290  
      4.542883  3.391313  6.990624     0.052105    0.025490    0.073968  
     -4.603408 -1.840046  8.148086     0.045765    0.018595   -0.023229  
     -1.872678 -0.249737  8.201292     0.105201   -0.006661    0.160385  
     -1.867605 -0.305489 11.362756     0.065799   -0.014557    0.213724  
     -0.663743  5.030978  6.385622     0.033020   -0.026371   -0.034384  
     -0.606524  1.961685  6.472553     0.073773   -0.049017   -0.099556  
     -0.567268  1.968216  3.341940    -0.044931   -0.041688   -0.135373  
      0.730847 -1.935740  8.223856    -0.028016    0.065741    0.115861  
      0.756338 -1.942338 11.438888    -0.012838    0.072493    0.165466  
      0.882123 -4.997057  8.303684    -0.047665    0.028250    0.040772  
      2.090809  0.234289  3.396049    -0.080301   -0.006792   -0.187767  
      4.928360  1.878161  6.465079    -0.066986    0.028231   -0.003817  
 
 108 f  =    4.096399 THz    25.738432 2PiTHz  136.641151 cm-1    16.941336 meV
             X         Y         Z           dx          dy          dz
      2.124835  0.228444  6.506617    -0.040234   -0.002431   -0.105443  
      0.324923 -4.154552  4.773083     0.027502    0.052289   -0.157125  
      1.216448 -2.361878  4.804560     0.004745    0.041110   -0.154969  
      0.258634 -1.981773  5.163292     0.012267    0.012268   -0.043140  
      1.429444 -2.439315  3.740089    -0.021062    0.053477   -0.082745  
      1.955797 -2.677575  5.536787     0.021177    0.004874   -0.103434  
     -5.025865 -1.764611  9.717240     0.012395   -0.167323    0.037926  
     -4.204110 -3.378587  7.788823    -0.018243   -0.090909    0.005836  
     -3.337605 -0.865251  7.872005    -0.050744   -0.035059    0.106012  
     -1.756439  0.131940  9.791705    -0.014963    0.056648    0.063923  
     -1.743834  1.344936  2.425766    -0.055503   -0.066221    0.054387  
     -1.717384  1.122339  7.345692    -0.133694    0.095795    0.111985  
     -1.042630  1.896660  4.895063    -0.036747   -0.001308    0.085615  
     -0.787153  3.520998  6.967360     0.059354    0.036904    0.121923  
     -0.739284 -1.338415  7.785064    -0.030554    0.100251    0.028605  
     -0.526567 -1.044511 11.900521     0.002384   -0.082620   -0.001173  
     -4.466507  1.934636  9.652422     0.038929    0.045731    0.137065  
      0.725398 -3.493559  7.691168     0.028058    0.063364   -0.154769  
      0.845778  5.570662  6.658857    -0.000491    0.094408    0.063635  
      0.773244  1.101422  3.074898     0.009833    0.027393    0.060571  
      0.880396 -1.867291  9.832408    -0.069282   -0.160113   -0.019570  
      0.879557  1.426713  6.692550    -0.085208   -0.074821    0.095876  
      1.478051 -4.920191  9.804119     0.129888    0.188044   -0.047109  
      1.927717 -1.148177  7.532018    -0.022570    0.067314    0.012397  
      1.949155 -0.513824  4.851019     0.032171    0.036547   -0.084223  
     -2.090220  1.056704 12.225170     0.179492    0.045497    0.075101  
     -5.853069 -1.328206  7.240335    -0.033621   -0.187419    0.003716  
     -1.750047  5.954885  7.168937     0.031220    0.123357   -0.090438  
      3.384974  1.201572  3.381402     0.101171    0.079379   -0.059243  
      3.695540  0.896815  6.612118     0.047410   -0.127195   -0.362765  
      4.542883  3.391313  6.990624    -0.132236   -0.131273    0.011126  
     -4.603408 -1.840046  8.148086    -0.028820   -0.144578    0.039749  
     -1.872678 -0.249737  8.201292    -0.095046    0.064511    0.097997  
     -1.867605 -0.305489 11.362756     0.063675    0.043369    0.079847  
     -0.663743  5.030978  6.385622     0.047261    0.023588    0.052694  
     -0.606524  1.961685  6.472553    -0.077926    0.022637    0.139825  
     -0.567268  1.968216  3.341940    -0.061807   -0.084404    0.092245  
      0.730847 -1.935740  8.223856    -0.043176    0.051273   -0.050611  
      0.756338 -1.942338 11.438888    -0.065507   -0.195233   -0.016832  
      0.882123 -4.997057  8.303684     0.141622    0.140815   -0.063815  
      2.090809  0.234289  3.396049     0.107667    0.124121   -0.064333  
      4.928360  1.878161  6.465079     0.035097   -0.079860   -0.117840  
 
 109 f  =    3.835746 THz    24.100700 2PiTHz  127.946701 cm-1    15.863362 meV
             X         Y         Z           dx          dy          dz
      2.124835  0.228444  6.506617     0.077777    0.014332   -0.108636  
      0.324923 -4.154552  4.773083    -0.004847   -0.052899   -0.029527  
      1.216448 -2.361878  4.804560    -0.007305   -0.021592   -0.023081  
      0.258634 -1.981773  5.163292    -0.032186    0.004682   -0.105112  
      1.429444 -2.439315  3.740089     0.083501   -0.045806    0.009429  
      1.955797 -2.677575  5.536787    -0.068037    0.011953    0.063417  
     -5.025865 -1.764611  9.717240    -0.220016    0.076436    0.120662  
     -4.204110 -3.378587  7.788823     0.038285    0.040099    0.302290  
     -3.337605 -0.865251  7.872005    -0.055624    0.033375    0.215656  
     -1.756439  0.131940  9.791705     0.025214    0.083556    0.043793  
     -1.743834  1.344936  2.425766     0.050681    0.122326   -0.107538  
     -1.717384  1.122339  7.345692     0.025585   -0.059636    0.030606  
     -1.042630  1.896660  4.895063    -0.140231   -0.234090    0.011432  
     -0.787153  3.520998  6.967360     0.026564   -0.077432   -0.052709  
     -0.739284 -1.338415  7.785064    -0.023037   -0.033532    0.143545  
     -0.526567 -1.044511 11.900521    -0.023956   -0.028745   -0.061485  
     -4.466507  1.934636  9.652422     0.049428   -0.118363    0.035067  
      0.725398 -3.493559  7.691168    -0.026494    0.047876    0.037456  
      0.845778  5.570662  6.658857    -0.053365    0.029997   -0.019090  
      0.773244  1.101422  3.074898    -0.004427    0.014255    0.019693  
      0.880396 -1.867291  9.832408     0.311120    0.255057   -0.027769  
      0.879557  1.426713  6.692550     0.030911   -0.014751   -0.107646  
      1.478051 -4.920191  9.804119     0.078326   -0.035027   -0.109777  
      1.927717 -1.148177  7.532018     0.012779   -0.010421   -0.142663  
      1.949155 -0.513824  4.851019     0.009049   -0.024613   -0.023070  
     -2.090220  1.056704 12.225170     0.006164    0.034655   -0.053050  
     -5.853069 -1.328206  7.240335    -0.032766   -0.015253    0.125479  
     -1.750047  5.954885  7.168937    -0.063927   -0.099803    0.104278  
      3.384974  1.201572  3.381402     0.001928   -0.020436   -0.087083  
      3.695540  0.896815  6.612118     0.075607   -0.021528   -0.124836  
      4.542883  3.391313  6.990624    -0.065190    0.025402   -0.248590  
     -4.603408 -1.840046  8.148086    -0.086152    0.048038    0.238539  
     -1.872678 -0.249737  8.201292    -0.015499   -0.013039    0.116791  
     -1.867605 -0.305489 11.362756    -0.031205    0.006627    0.003371  
     -0.663743  5.030978  6.385622    -0.067290   -0.041846    0.085899  
     -0.606524  1.961685  6.472553    -0.011960   -0.123181   -0.037057  
     -0.567268  1.968216  3.341940    -0.022746   -0.017493    0.075133  
      0.730847 -1.935740  8.223856     0.074558    0.080098    0.000058  
      0.756338 -1.942338 11.438888     0.052019    0.081634   -0.077644  
      0.882123 -4.997057  8.303684    -0.013075    0.021275   -0.091142  
      2.090809  0.234289  3.396049    -0.020018   -0.008410   -0.000494  
      4.928360  1.878161  6.465079     0.053866    0.033655   -0.180564  
 
 110 f  =    3.790478 THz    23.816277 2PiTHz  126.436742 cm-1    15.676151 meV
             X         Y         Z           dx          dy          dz
      2.124835  0.228444  6.506617     0.082441    0.020152    0.064309  
      0.324923 -4.154552  4.773083    -0.069034    0.015578    0.058635  
      1.216448 -2.361878  4.804560    -0.087926    0.029709    0.087941  
      0.258634 -1.981773  5.163292    -0.056554    0.043193   -0.019599  
      1.429444 -2.439315  3.740089     0.012845   -0.012481    0.057018  
      1.955797 -2.677575  5.536787    -0.091423    0.019665    0.094033  
     -5.025865 -1.764611  9.717240     0.058517   -0.129592    0.046063  
     -4.204110 -3.378587  7.788823    -0.054204   -0.013365   -0.140199  
     -3.337605 -0.865251  7.872005    -0.052701   -0.048400   -0.022111  
     -1.756439  0.131940  9.791705    -0.119635    0.046344   -0.036616  
     -1.743834  1.344936  2.425766     0.133345   -0.075932   -0.205070  
     -1.717384  1.122339  7.345692    -0.073805   -0.094151   -0.185560  
     -1.042630  1.896660  4.895063     0.009958   -0.038043   -0.144769  
     -0.787153  3.520998  6.967360     0.016966   -0.115623   -0.022130  
     -0.739284 -1.338415  7.785064    -0.005293    0.043443    0.062441  
     -0.526567 -1.044511 11.900521    -0.081234    0.046950    0.030541  
     -4.466507  1.934636  9.652422     0.124319   -0.185792   -0.086096  
      0.725398 -3.493559  7.691168    -0.033623    0.114786   -0.036110  
      0.845778  5.570662  6.658857     0.003160   -0.007263    0.055795  
      0.773244  1.101422  3.074898     0.119430    0.002134   -0.023668  
      0.880396 -1.867291  9.832408    -0.097459   -0.059310    0.116933  
      0.879557  1.426713  6.692550    -0.025693   -0.063104   -0.104429  
      1.478051 -4.920191  9.804119     0.033931    0.237611   -0.055162  
      1.927717 -1.148177  7.532018     0.032509    0.143555    0.229655  
      1.949155 -0.513824  4.851019     0.048913   -0.029125    0.067887  
     -2.090220  1.056704 12.225170    -0.040104    0.110458   -0.084577  
     -5.853069 -1.328206  7.240335    -0.110113    0.061930    0.155227  
     -1.750047  5.954885  7.168937     0.064848   -0.097182    0.105827  
      3.384974  1.201572  3.381402     0.062493   -0.013736    0.057101  
      3.695540  0.896815  6.612118     0.063265    0.054518   -0.115412  
      4.542883  3.391313  6.990624     0.066268   -0.005973    0.161777  
     -4.603408 -1.840046  8.148086    -0.062278   -0.056686    0.022217  
     -1.872678 -0.249737  8.201292    -0.098302   -0.000501   -0.049855  
     -1.867605 -0.305489 11.362756    -0.081828    0.078171   -0.028204  
     -0.663743  5.030978  6.385622     0.045713   -0.124594    0.070596  
     -0.606524  1.961685  6.472553    -0.038095   -0.121724   -0.171689  
     -0.567268  1.968216  3.341940     0.090543   -0.054958   -0.177435  
      0.730847 -1.935740  8.223856    -0.015271    0.108929    0.138123  
      0.756338 -1.942338 11.438888    -0.096802    0.016987    0.168467  
      0.882123 -4.997057  8.303684     0.005733    0.154940   -0.050967  
      2.090809  0.234289  3.396049     0.108512   -0.056678    0.077313  
      4.928360  1.878161  6.465079     0.099396    0.077065   -0.070098  
 
 111 f  =    3.569924 THz    22.430495 2PiTHz  119.079850 cm-1    14.764013 meV
             X         Y         Z           dx          dy          dz
      2.124835  0.228444  6.506617     0.039815   -0.013705   -0.032667  
      0.324923 -4.154552  4.773083     0.072435   -0.247710   -0.044052  
      1.216448 -2.361878  4.804560     0.132300   -0.282253    0.016079  
      0.258634 -1.981773  5.163292     0.098993   -0.185858    0.144661  
      1.429444 -2.439315  3.740089    -0.037978   -0.050665   -0.019655  
      1.955797 -2.677575  5.536787     0.165934   -0.156283   -0.097164  
     -5.025865 -1.764611  9.717240    -0.043573    0.077000   -0.006070  
     -4.204110 -3.378587  7.788823    -0.077646    0.018425    0.001741  
     -3.337605 -0.865251  7.872005    -0.013854   -0.023917   -0.072768  
     -1.756439  0.131940  9.791705    -0.094342    0.028491   -0.049193  
     -1.743834  1.344936  2.425766     0.003285   -0.027768    0.043158  
     -1.717384  1.122339  7.345692     0.010700    0.003437   -0.028751  
     -1.042630  1.896660  4.895063    -0.011262    0.027475    0.012977  
     -0.787153  3.520998  6.967360    -0.042996    0.018129   -0.018715  
     -0.739284 -1.338415  7.785064     0.017437    0.029974   -0.028735  
     -0.526567 -1.044511 11.900521    -0.026890    0.041126   -0.051155  
     -4.466507  1.934636  9.652422    -0.319127    0.120175    0.051796  
      0.725398 -3.493559  7.691168    -0.037994    0.002156    0.041788  
      0.845778  5.570662  6.658857     0.031140   -0.097429   -0.066346  
      0.773244  1.101422  3.074898     0.060444    0.061929    0.097060  
      0.880396 -1.867291  9.832408    -0.002072    0.062631   -0.014361  
      0.879557  1.426713  6.692550     0.037030    0.025389   -0.022254  
      1.478051 -4.920191  9.804119     0.271913    0.075140   -0.009652  
      1.927717 -1.148177  7.532018     0.034216    0.017113    0.021017  
      1.949155 -0.513824  4.851019    -0.099779   -0.147822    0.053082  
     -2.090220  1.056704 12.225170    -0.144867   -0.022439   -0.056596  
     -5.853069 -1.328206  7.240335    -0.055624    0.040281    0.012099  
     -1.750047  5.954885  7.168937     0.096384    0.096846    0.042727  
      3.384974  1.201572  3.381402     0.023996   -0.001959    0.392325  
      3.695540  0.896815  6.612118     0.057494    0.002140   -0.256095  
      4.542883  3.391313  6.990624     0.002809   -0.001535   -0.067598  
     -4.603408 -1.840046  8.148086    -0.062936    0.035952   -0.013351  
     -1.872678 -0.249737  8.201292    -0.031103   -0.005870   -0.069095  
     -1.867605 -0.305489 11.362756    -0.069430   -0.008213   -0.071671  
     -0.663743  5.030978  6.385622    -0.021117    0.026947   -0.016002  
     -0.606524  1.961685  6.472553     0.030422    0.022342   -0.003357  
     -0.567268  1.968216  3.341940     0.010537    0.011681    0.031588  
      0.730847 -1.935740  8.223856     0.016019    0.031374   -0.012789  
      0.756338 -1.942338 11.438888    -0.036610    0.029593   -0.031275  
      0.882123 -4.997057  8.303684     0.028337    0.022195    0.107205  
      2.090809  0.234289  3.396049     0.019481   -0.011801    0.187925  
      4.928360  1.878161  6.465079     0.113267    0.013049   -0.084177  
 
 112 f  =    3.238436 THz    20.347690 2PiTHz  108.022581 cm-1    13.393087 meV
             X         Y         Z           dx          dy          dz
      2.124835  0.228444  6.506617     0.045169    0.020940    0.077020  
      0.324923 -4.154552  4.773083     0.136227    0.176606    0.146385  
      1.216448 -2.361878  4.804560     0.155367    0.116844    0.119807  
      0.258634 -1.981773  5.163292     0.146897    0.007203    0.299694  
      1.429444 -2.439315  3.740089    -0.167658    0.126212    0.005804  
      1.955797 -2.677575  5.536787     0.245948    0.002643   -0.136417  
     -5.025865 -1.764611  9.717240    -0.007010   -0.084765    0.051076  
     -4.204110 -3.378587  7.788823     0.082896   -0.040454    0.055610  
     -3.337605 -0.865251  7.872005    -0.052731   -0.029037    0.015685  
     -1.756439  0.131940  9.791705     0.014476   -0.092017   -0.040173  
     -1.743834  1.344936  2.425766    -0.005390    0.073157   -0.021676  
     -1.717384  1.122339  7.345692    -0.052615   -0.052151   -0.041106  
     -1.042630  1.896660  4.895063     0.088038   -0.084478    0.007356  
     -0.787153  3.520998  6.967360     0.033716   -0.074659    0.036506  
     -0.739284 -1.338415  7.785064    -0.012373   -0.015697   -0.101638  
     -0.526567 -1.044511 11.900521    -0.033451    0.046950    0.078257  
     -4.466507  1.934636  9.652422    -0.056921    0.430271   -0.170475  
      0.725398 -3.493559  7.691168     0.013254    0.055644    0.041059  
      0.845778  5.570662  6.658857    -0.013180   -0.002014    0.031990  
      0.773244  1.101422  3.074898    -0.034240   -0.117861   -0.079813  
      0.880396 -1.867291  9.832408    -0.088883    0.162912    0.014435  
      0.879557  1.426713  6.692550    -0.000757   -0.047138    0.120345  
      1.478051 -4.920191  9.804119    -0.016851   -0.085343   -0.063392  
      1.927717 -1.148177  7.532018     0.019313    0.023134    0.048555  
      1.949155 -0.513824  4.851019     0.091023    0.087610    0.026292  
     -2.090220  1.056704 12.225170    -0.044058    0.077245   -0.143787  
     -5.853069 -1.328206  7.240335    -0.043061   -0.103660    0.066701  
     -1.750047  5.954885  7.168937     0.004643   -0.102685    0.070191  
      3.384974  1.201572  3.381402    -0.032698    0.057341   -0.154748  
      3.695540  0.896815  6.612118     0.045883   -0.041508    0.024075  
      4.542883  3.391313  6.990624    -0.116407   -0.006337   -0.141860  
     -4.603408 -1.840046  8.148086    -0.022659   -0.088336    0.062724  
     -1.872678 -0.249737  8.201292    -0.046578   -0.070144   -0.057133  
     -1.867605 -0.305489 11.362756    -0.032849    0.002410   -0.030318  
     -0.663743  5.030978  6.385622     0.011739   -0.101777    0.063885  
     -0.606524  1.961685  6.472553     0.012377   -0.090402    0.033995  
     -0.567268  1.968216  3.341940     0.041127   -0.058887   -0.007448  
      0.730847 -1.935740  8.223856    -0.018721    0.072970    0.020198  
      0.756338 -1.942338 11.438888    -0.091147    0.033527    0.014481  
      0.882123 -4.997057  8.303684    -0.020753    0.026781   -0.090478  
      2.090809  0.234289  3.396049     0.028486   -0.007629   -0.040402  
      4.928360  1.878161  6.465079    -0.005183   -0.001355   -0.070282  
 
 113 f  =    3.083174 THz    19.372151 2PiTHz  102.843603 cm-1    12.750976 meV
             X         Y         Z           dx          dy          dz
      2.124835  0.228444  6.506617    -0.000832   -0.019769   -0.054234  
      0.324923 -4.154552  4.773083    -0.116326   -0.047554    0.012285  
      1.216448 -2.361878  4.804560    -0.190818    0.000886   -0.003560  
      0.258634 -1.981773  5.163292    -0.012565   -0.023653    0.242609  
      1.429444 -2.439315  3.740089    -0.326675    0.101845   -0.055419  
      1.955797 -2.677575  5.536787     0.064265   -0.070111   -0.194641  
     -5.025865 -1.764611  9.717240     0.044602   -0.146481    0.028172  
     -4.204110 -3.378587  7.788823     0.044163    0.011122   -0.097096  
     -3.337605 -0.865251  7.872005     0.010010    0.019423    0.050840  
     -1.756439  0.131940  9.791705     0.157975   -0.126081   -0.020537  
     -1.743834  1.344936  2.425766    -0.039486    0.038732    0.054092  
     -1.717384  1.122339  7.345692     0.023403    0.007895    0.018393  
     -1.042630  1.896660  4.895063    -0.099521    0.252512    0.030598  
     -0.787153  3.520998  6.967360     0.049072    0.024868    0.164398  
     -0.739284 -1.338415  7.785064     0.028021   -0.011072   -0.161836  
     -0.526567 -1.044511 11.900521     0.001323    0.019642    0.119909  
     -4.466507  1.934636  9.652422     0.251548   -0.447117    0.016439  
      0.725398 -3.493559  7.691168     0.007570    0.011790    0.078409  
      0.845778  5.570662  6.658857    -0.007830    0.037308    0.018308  
      0.773244  1.101422  3.074898    -0.060868   -0.011713    0.150732  
      0.880396 -1.867291  9.832408    -0.069462    0.198066   -0.003316  
      0.879557  1.426713  6.692550    -0.012376   -0.009489   -0.137741  
      1.478051 -4.920191  9.804119     0.073287   -0.099834   -0.028979  
      1.927717 -1.148177  7.532018     0.027621    0.007329   -0.008579  
      1.949155 -0.513824  4.851019     0.006450   -0.073811   -0.012222  
     -2.090220  1.056704 12.225170    -0.052061    0.054525   -0.119540  
     -5.853069 -1.328206  7.240335     0.005805   -0.001109    0.039864  
     -1.750047  5.954885  7.168937    -0.038835    0.035303   -0.035490  
      3.384974  1.201572  3.381402    -0.022092    0.002694    0.024106  
      3.695540  0.896815  6.612118    -0.014478    0.023582   -0.061385  
      4.542883  3.391313  6.990624    -0.008770    0.022565   -0.136815  
     -4.603408 -1.840046  8.148086     0.034872   -0.019654    0.018090  
     -1.872678 -0.249737  8.201292     0.068123   -0.040987   -0.040658  
     -1.867605 -0.305489 11.362756     0.035481   -0.012942   -0.002882  
     -0.663743  5.030978  6.385622     0.003678   -0.012591    0.068200  
     -0.606524  1.961685  6.472553    -0.014867    0.078993    0.026869  
     -0.567268  1.968216  3.341940    -0.047974    0.085438    0.048048  
      0.730847 -1.935740  8.223856     0.014102    0.044823   -0.013224  
      0.756338 -1.942338 11.438888    -0.006690    0.077774    0.003074  
      0.882123 -4.997057  8.303684    -0.003963   -0.025375   -0.007942  
      2.090809  0.234289  3.396049    -0.030979   -0.006888    0.027891  
      4.928360  1.878161  6.465079     0.009719   -0.000900   -0.055550  
 
 114 f  =    3.046195 THz    19.139808 2PiTHz  101.610128 cm-1    12.598045 meV
             X         Y         Z           dx          dy          dz
      2.124835  0.228444  6.506617     0.012551    0.028792   -0.022330  
      0.324923 -4.154552  4.773083    -0.066511    0.067200    0.006040  
      1.216448 -2.361878  4.804560     0.008147    0.015899   -0.008613  
      0.258634 -1.981773  5.163292    -0.094438    0.085272   -0.347701  
      1.429444 -2.439315  3.740089     0.321492   -0.146053    0.070251  
      1.955797 -2.677575  5.536787    -0.229257    0.086427    0.266986  
     -5.025865 -1.764611  9.717240     0.077958   -0.170464    0.017096  
     -4.204110 -3.378587  7.788823     0.005547   -0.008120   -0.133814  
     -3.337605 -0.865251  7.872005    -0.050490    0.008069   -0.035370  
     -1.756439  0.131940  9.791705     0.048145   -0.183588   -0.043083  
     -1.743834  1.344936  2.425766    -0.032081   -0.008990    0.111803  
     -1.717384  1.122339  7.345692    -0.003275   -0.026927   -0.015075  
     -1.042630  1.896660  4.895063     0.070958    0.186427    0.046311  
     -0.787153  3.520998  6.967360    -0.051587    0.014243    0.181345  
     -0.739284 -1.338415  7.785064    -0.031903   -0.050248   -0.137271  
     -0.526567 -1.044511 11.900521    -0.046374   -0.023574    0.112824  
     -4.466507  1.934636  9.652422    -0.127314    0.128120   -0.023085  
      0.725398 -3.493559  7.691168     0.064543    0.026085    0.149001  
      0.845778  5.570662  6.658857     0.003293   -0.049569    0.047192  
      0.773244  1.101422  3.074898     0.002420    0.008192    0.049681  
      0.880396 -1.867291  9.832408    -0.091062    0.233963    0.011976  
      0.879557  1.426713  6.692550     0.014542    0.029034    0.042418  
      1.478051 -4.920191  9.804119     0.153322   -0.188670   -0.020268  
      1.927717 -1.148177  7.532018    -0.007205    0.033837   -0.003294  
      1.949155 -0.513824  4.851019     0.040320   -0.003445   -0.013594  
     -2.090220  1.056704 12.225170    -0.064738    0.040583   -0.164960  
     -5.853069 -1.328206  7.240335    -0.069052   -0.020732    0.086154  
     -1.750047  5.954885  7.168937     0.016090    0.073029   -0.065165  
      3.384974  1.201572  3.381402     0.014946    0.031540    0.034559  
      3.695540  0.896815  6.612118     0.032266   -0.036016   -0.049337  
      4.542883  3.391313  6.990624    -0.011429   -0.028354   -0.182174  
     -4.603408 -1.840046  8.148086    -0.012947   -0.054901   -0.016417  
     -1.872678 -0.249737  8.201292    -0.020526   -0.076322   -0.083878  
     -1.867605 -0.305489 11.362756    -0.016529   -0.062104   -0.019093  
     -0.663743  5.030978  6.385622     0.004301   -0.040023    0.054150  
     -0.606524  1.961685  6.472553     0.016275    0.056981    0.090607  
     -0.567268  1.968216  3.341940     0.022218    0.044789    0.031494  
      0.730847 -1.935740  8.223856    -0.029824    0.083047    0.012753  
      0.756338 -1.942338 11.438888    -0.061685    0.032675    0.009583  
      0.882123 -4.997057  8.303684     0.060890   -0.029049    0.005179  
      2.090809  0.234289  3.396049     0.029889    0.019926   -0.005690  
      4.928360  1.878161  6.465079     0.065959   -0.076953   -0.054435  
 
 115 f  =    2.697116 THz    16.946482 2PiTHz   89.966119 cm-1    11.154372 meV
             X         Y         Z           dx          dy          dz
      2.124835  0.228444  6.506617     0.033236    0.056305   -0.031062  
      0.324923 -4.154552  4.773083    -0.214287    0.072333   -0.130293  
      1.216448 -2.361878  4.804560    -0.139578    0.029137   -0.048823  
      0.258634 -1.981773  5.163292    -0.052406    0.045669   -0.010256  
      1.429444 -2.439315  3.740089    -0.075930    0.031191   -0.027600  
      1.955797 -2.677575  5.536787    -0.076133   -0.025119   -0.035122  
     -5.025865 -1.764611  9.717240     0.068089    0.056284    0.015595  
     -4.204110 -3.378587  7.788823     0.212689    0.001665    0.134053  
     -3.337605 -0.865251  7.872005    -0.046322    0.128861   -0.040260  
     -1.756439  0.131940  9.791705    -0.026715   -0.038398    0.039423  
     -1.743834  1.344936  2.425766     0.041537    0.127754   -0.052689  
     -1.717384  1.122339  7.345692     0.192852   -0.054720    0.055364  
     -1.042630  1.896660  4.895063    -0.088599   -0.018601   -0.001835  
     -0.787153  3.520998  6.967360    -0.105564   -0.007149   -0.004479  
     -0.739284 -1.338415  7.785064    -0.116344   -0.167607    0.074280  
     -0.526567 -1.044511 11.900521     0.095467    0.089875    0.040606  
     -4.466507  1.934636  9.652422    -0.170626    0.007550   -0.251523  
      0.725398 -3.493559  7.691168     0.132233    0.018123   -0.093598  
      0.845778  5.570662  6.658857     0.133854   -0.211420    0.027554  
      0.773244  1.101422  3.074898    -0.080748   -0.137577    0.033972  
      0.880396 -1.867291  9.832408    -0.038957   -0.097911    0.014380  
      0.879557  1.426713  6.692550     0.133306    0.189525   -0.209138  
      1.478051 -4.920191  9.804119    -0.031863    0.084241   -0.008184  
      1.927717 -1.148177  7.532018    -0.135581    0.143867    0.054049  
      1.949155 -0.513824  4.851019     0.058845   -0.024164    0.009230  
     -2.090220  1.056704 12.225170    -0.124028   -0.096491    0.041264  
     -5.853069 -1.328206  7.240335     0.045582   -0.166957   -0.022284  
     -1.750047  5.954885  7.168937     0.160522    0.082383    0.007376  
      3.384974  1.201572  3.381402    -0.114224    0.205226    0.070489  
      3.695540  0.896815  6.612118     0.097302   -0.130673    0.005465  
      4.542883  3.391313  6.990624    -0.168893   -0.035383    0.023603  
     -4.603408 -1.840046  8.148086     0.092159   -0.007551    0.027075  
     -1.872678 -0.249737  8.201292     0.005895   -0.039819    0.049716  
     -1.867605 -0.305489 11.362756     0.021643   -0.077922    0.047776  
     -0.663743  5.030978  6.385622     0.085912   -0.022860    0.016699  
     -0.606524  1.961685  6.472553     0.058656    0.030061   -0.049892  
     -0.567268  1.968216  3.341940     0.031111    0.011925    0.041058  
      0.730847 -1.935740  8.223856    -0.053485   -0.026080    0.015865  
      0.756338 -1.942338 11.438888    -0.021866   -0.073054    0.023401  
      0.882123 -4.997057  8.303684    -0.047074    0.056286   -0.004342  
      2.090809  0.234289  3.396049     0.024839    0.034205    0.045160  
      4.928360  1.878161  6.465079    -0.025458    0.015246   -0.013074  
 
 116 f  =    2.533222 THz    15.916706 2PiTHz   84.499203 cm-1    10.476561 meV
             X         Y         Z           dx          dy          dz
      2.124835  0.228444  6.506617    -0.008167   -0.016468   -0.004486  
      0.324923 -4.154552  4.773083     0.316413   -0.127503    0.088078  
      1.216448 -2.361878  4.804560     0.148508   -0.036544    0.026851  
      0.258634 -1.981773  5.163292     0.034462   -0.068406   -0.042356  
      1.429444 -2.439315  3.740089     0.127408   -0.052050    0.027142  
      1.955797 -2.677575  5.536787     0.052373    0.039135    0.060176  
     -5.025865 -1.764611  9.717240     0.159167    0.083343   -0.001082  
     -4.204110 -3.378587  7.788823     0.118052    0.026371    0.038531  
     -3.337605 -0.865251  7.872005    -0.065750    0.103963   -0.188843  
     -1.756439  0.131940  9.791705    -0.162281   -0.047833   -0.014676  
     -1.743834  1.344936  2.425766    -0.055373    0.152402    0.034818  
     -1.717384  1.122339  7.345692     0.066847    0.025449    0.009164  
     -1.042630  1.896660  4.895063     0.140711   -0.035289    0.004178  
     -0.787153  3.520998  6.967360    -0.010966    0.006046   -0.018291  
     -0.739284 -1.338415  7.785064    -0.082401   -0.017306    0.007973  
     -0.526567 -1.044511 11.900521     0.026609    0.131656   -0.013792  
     -4.466507  1.934636  9.652422     0.415974   -0.200746    0.229835  
      0.725398 -3.493559  7.691168    -0.097009    0.000724   -0.013071  
      0.845778  5.570662  6.658857     0.047295   -0.048236    0.152535  
      0.773244  1.101422  3.074898    -0.033594   -0.041641   -0.162549  
      0.880396 -1.867291  9.832408    -0.042377    0.010127   -0.013215  
      0.879557  1.426713  6.692550     0.089368    0.074227    0.086933  
      1.478051 -4.920191  9.804119    -0.021156    0.044760   -0.004247  
      1.927717 -1.148177  7.532018    -0.078295   -0.014191   -0.021972  
      1.949155 -0.513824  4.851019    -0.135893    0.025273   -0.012156  
     -2.090220  1.056704 12.225170    -0.075787    0.044683   -0.029305  
     -5.853069 -1.328206  7.240335    -0.058360   -0.134135    0.025307  
     -1.750047  5.954885  7.168937     0.026323   -0.011411   -0.006790  
      3.384974  1.201572  3.381402    -0.049188   -0.008633    0.085388  
      3.695540  0.896815  6.612118     0.052915   -0.142913   -0.041636  
      4.542883  3.391313  6.990624    -0.260960   -0.012228   -0.076531  
     -4.603408 -1.840046  8.148086     0.042999    0.023488   -0.040556  
     -1.872678 -0.249737  8.201292    -0.078419    0.020627   -0.051990  
     -1.867605 -0.305489 11.362756    -0.046805    0.031156    0.019085  
     -0.663743  5.030978  6.385622     0.071195    0.010280    0.023780  
     -0.606524  1.961685  6.472553     0.100797    0.015741    0.022023  
     -0.567268  1.968216  3.341940     0.054864    0.038583   -0.026962  
      0.730847 -1.935740  8.223856    -0.104881   -0.003061   -0.011861  
      0.756338 -1.942338 11.438888    -0.108839   -0.019016   -0.022112  
      0.882123 -4.997057  8.303684    -0.080434    0.018925    0.017299  
      2.090809  0.234289  3.396049    -0.064238   -0.014745   -0.034093  
      4.928360  1.878161  6.465079    -0.087234    0.017491   -0.022683  
 
 117 f  =    2.436925 THz    15.311654 2PiTHz   81.287082 cm-1    10.078309 meV
             X         Y         Z           dx          dy          dz
      2.124835  0.228444  6.506617     0.045798   -0.036434    0.097595  
      0.324923 -4.154552  4.773083    -0.103521    0.036403    0.036067  
      1.216448 -2.361878  4.804560    -0.065874    0.015256    0.030659  
      0.258634 -1.981773  5.163292    -0.048626    0.033011   -0.052428  
      1.429444 -2.439315  3.740089     0.032982   -0.017772    0.029245  
      1.955797 -2.677575  5.536787    -0.085926    0.005402    0.067993  
     -5.025865 -1.764611  9.717240    -0.073631    0.284288   -0.041046  
     -4.204110 -3.378587  7.788823     0.041845   -0.002412    0.245831  
     -3.337605 -0.865251  7.872005     0.035441    0.008009   -0.050679  
     -1.756439  0.131940  9.791705     0.166532   -0.202843   -0.012277  
     -1.743834  1.344936  2.425766     0.080377    0.031497   -0.083269  
     -1.717384  1.122339  7.345692    -0.032130    0.151037    0.152619  
     -1.042630  1.896660  4.895063    -0.077521   -0.241470    0.024994  
     -0.787153  3.520998  6.967360     0.054083    0.029501   -0.208204  
     -0.739284 -1.338415  7.785064     0.050977    0.121519   -0.321486  
     -0.526567 -1.044511 11.900521     0.005088   -0.003884    0.187611  
     -4.466507  1.934636  9.652422    -0.022350   -0.058586    0.106813  
      0.725398 -3.493559  7.691168    -0.082020    0.010892   -0.036590  
      0.845778  5.570662  6.658857    -0.013823    0.057316    0.000053  
      0.773244  1.101422  3.074898     0.040597   -0.008519    0.074134  
      0.880396 -1.867291  9.832408    -0.379743    0.003044   -0.029169  
      0.879557  1.426713  6.692550    -0.019396   -0.065765    0.039912  
      1.478051 -4.920191  9.804119     0.025361    0.047545   -0.047913  
      1.927717 -1.148177  7.532018     0.088060   -0.020863    0.125172  
      1.949155 -0.513824  4.851019     0.023360   -0.037261    0.076130  
     -2.090220  1.056704 12.225170     0.003627    0.067269   -0.102248  
     -5.853069 -1.328206  7.240335     0.078598   -0.077191   -0.195136  
     -1.750047  5.954885  7.168937    -0.013465   -0.046108    0.080699  
      3.384974  1.201572  3.381402     0.044339   -0.067307    0.027795  
      3.695540  0.896815  6.612118     0.045580   -0.014213   -0.027162  
      4.542883  3.391313  6.990624     0.005896   -0.021504    0.001836  
     -4.603408 -1.840046  8.148086     0.009962    0.061698   -0.019802  
     -1.872678 -0.249737  8.201292     0.046996    0.019001   -0.064987  
     -1.867605 -0.305489 11.362756     0.061144   -0.022539    0.032218  
     -0.663743  5.030978  6.385622    -0.014539    0.106408   -0.078098  
     -0.606524  1.961685  6.472553    -0.009110   -0.039397    0.001888  
     -0.567268  1.968216  3.341940     0.016002   -0.064017    0.079403  
      0.730847 -1.935740  8.223856    -0.081399    0.030039   -0.078402  
      0.756338 -1.942338 11.438888    -0.075499   -0.023018   -0.005335  
      0.882123 -4.997057  8.303684     0.007621    0.017173   -0.055672  
      2.090809  0.234289  3.396049     0.029936   -0.048605    0.097417  
      4.928360  1.878161  6.465079     0.050913    0.000855   -0.053727  
 
 118 f  =    1.967026 THz    12.359186 2PiTHz   65.612908 cm-1     8.134960 meV
             X         Y         Z           dx          dy          dz
      2.124835  0.228444  6.506617    -0.068533    0.155362   -0.022540  
      0.324923 -4.154552  4.773083     0.047070    0.065693    0.073716  
      1.216448 -2.361878  4.804560    -0.007440    0.095697    0.010387  
      0.258634 -1.981773  5.163292     0.005786    0.036076    0.042467  
      1.429444 -2.439315  3.740089    -0.041691    0.051071   -0.002547  
      1.955797 -2.677575  5.536787     0.026123    0.052964   -0.023320  
     -5.025865 -1.764611  9.717240     0.149384    0.168842    0.014165  
     -4.204110 -3.378587  7.788823    -0.207220   -0.053921    0.043284  
     -3.337605 -0.865251  7.872005     0.087880   -0.178870   -0.206342  
     -1.756439  0.131940  9.791705    -0.151801   -0.240142    0.012648  
     -1.743834  1.344936  2.425766    -0.043028   -0.135897   -0.023454  
     -1.717384  1.122339  7.345692    -0.002307   -0.049112    0.095798  
     -1.042630  1.896660  4.895063    -0.124284   -0.153013    0.009716  
     -0.787153  3.520998  6.967360    -0.248233   -0.010836   -0.073085  
     -0.739284 -1.338415  7.785064     0.092371   -0.039885   -0.012135  
     -0.526567 -1.044511 11.900521     0.019936   -0.050327   -0.009574  
     -4.466507  1.934636  9.652422     0.132865   -0.006021    0.145572  
      0.725398 -3.493559  7.691168     0.202616    0.030386   -0.032754  
      0.845778  5.570662  6.658857     0.023993   -0.184192    0.234165  
      0.773244  1.101422  3.074898    -0.028126    0.056430   -0.016052  
      0.880396 -1.867291  9.832408     0.107991    0.020864   -0.005519  
      0.879557  1.426713  6.692550    -0.056546    0.114205   -0.000096  
      1.478051 -4.920191  9.804119     0.056106   -0.023290   -0.037446  
      1.927717 -1.148177  7.532018     0.056048    0.111805   -0.007504  
      1.949155 -0.513824  4.851019    -0.030932    0.113924   -0.010917  
     -2.090220  1.056704 12.225170    -0.040535   -0.079518   -0.040264  
     -5.853069 -1.328206  7.240335    -0.000421    0.097278    0.042300  
     -1.750047  5.954885  7.168937     0.022787    0.090991    0.002556  
      3.384974  1.201572  3.381402    -0.031108    0.150982   -0.024714  
      3.695540  0.896815  6.612118    -0.065207    0.128396   -0.079644  
      4.542883  3.391313  6.990624     0.150873    0.015641   -0.007537  
     -4.603408 -1.840046  8.148086    -0.001684    0.002499   -0.017534  
     -1.872678 -0.249737  8.201292     0.017991   -0.160276   -0.025974  
     -1.867605 -0.305489 11.362756    -0.053008   -0.177042    0.057570  
     -0.663743  5.030978  6.385622    -0.023170    0.016900    0.056984  
     -0.606524  1.961685  6.472553    -0.142705   -0.023380    0.004349  
     -0.567268  1.968216  3.341940    -0.138115   -0.098723    0.021400  
      0.730847 -1.935740  8.223856     0.153490    0.033405   -0.010620  
      0.756338 -1.942338 11.438888     0.086250    0.029620   -0.009550  
      0.882123 -4.997057  8.303684     0.056088    0.013932   -0.046221  
      2.090809  0.234289  3.396049    -0.003073    0.135345   -0.016899  
      4.928360  1.878161  6.465079     0.037418    0.003882   -0.061815  
 
 119 f  =    1.846781 THz    11.603669 2PiTHz   61.601994 cm-1     7.637670 meV
             X         Y         Z           dx          dy          dz
      2.124835  0.228444  6.506617    -0.046403    0.073287    0.047478  
      0.324923 -4.154552  4.773083     0.186553   -0.008014   -0.019510  
      1.216448 -2.361878  4.804560     0.077399    0.037141    0.011293  
      0.258634 -1.981773  5.163292     0.008113   -0.007304   -0.049069  
      1.429444 -2.439315  3.740089     0.097186    0.000685    0.019444  
      1.955797 -2.677575  5.536787     0.006304    0.048010    0.051252  
     -5.025865 -1.764611  9.717240    -0.287197   -0.133936   -0.021213  
     -4.204110 -3.378587  7.788823    -0.007158   -0.029688   -0.002388  
     -3.337605 -0.865251  7.872005     0.001322   -0.047231    0.278947  
     -1.756439  0.131940  9.791705     0.253319    0.081234   -0.003807  
     -1.743834  1.344936  2.425766    -0.058042   -0.016264    0.023553  
     -1.717384  1.122339  7.345692    -0.098817   -0.047887   -0.056774  
     -1.042630  1.896660  4.895063     0.042836   -0.035853   -0.001102  
     -0.787153  3.520998  6.967360    -0.096645   -0.016853    0.016632  
     -0.739284 -1.338415  7.785064     0.006578   -0.011920   -0.077120  
     -0.526567 -1.044511 11.900521     0.035132    0.031718    0.070273  
     -4.466507  1.934636  9.652422     0.268707   -0.063893   -0.015331  
      0.725398 -3.493559  7.691168     0.107848    0.017717   -0.041922  
      0.845778  5.570662  6.658857     0.087614   -0.185423   -0.377020  
      0.773244  1.101422  3.074898    -0.065618   -0.077180   -0.099549  
      0.880396 -1.867291  9.832408    -0.105479   -0.008688   -0.013092  
      0.879557  1.426713  6.692550    -0.060935    0.012882    0.117185  
      1.478051 -4.920191  9.804119     0.017843    0.046836    0.008644  
      1.927717 -1.148177  7.532018     0.026540    0.052391    0.046922  
      1.949155 -0.513824  4.851019    -0.059630    0.072985    0.028840  
     -2.090220  1.056704 12.225170    -0.189592   -0.143671    0.028310  
     -5.853069 -1.328206  7.240335     0.079669    0.020588   -0.112470  
     -1.750047  5.954885  7.168937     0.201680    0.079203    0.047066  
      3.384974  1.201572  3.381402    -0.120804    0.210783    0.146586  
      3.695540  0.896815  6.612118    -0.048091    0.083166   -0.029588  
      4.542883  3.391313  6.990624     0.036085    0.040296    0.036099  
     -4.603408 -1.840046  8.148086    -0.062272   -0.060857    0.041934  
     -1.872678 -0.249737  8.201292     0.048195   -0.017383    0.039406  
     -1.867605 -0.305489 11.362756     0.044511   -0.064475   -0.069194  
     -0.663743  5.030978  6.385622    -0.021782   -0.070580   -0.099706  
     -0.606524  1.961685  6.472553    -0.075854   -0.024536    0.027050  
     -0.567268  1.968216  3.341940    -0.026500   -0.045471   -0.021799  
      0.730847 -1.935740  8.223856     0.010865    0.019247   -0.031117  
      0.756338 -1.942338 11.438888     0.018812    0.040118   -0.004861  
      0.882123 -4.997057  8.303684    -0.047500    0.038356    0.036256  
      2.090809  0.234289  3.396049    -0.008660    0.078535    0.033034  
      4.928360  1.878161  6.465079    -0.018703    0.054915    0.002645  
 
 120 f  =    1.793909 THz    11.271466 2PiTHz   59.838380 cm-1     7.419010 meV
             X         Y         Z           dx          dy          dz
      2.124835  0.228444  6.506617    -0.008682    0.069095    0.060857  
      0.324923 -4.154552  4.773083     0.179764   -0.060736   -0.206487  
      1.216448 -2.361878  4.804560     0.047967    0.016249   -0.009154  
      0.258634 -1.981773  5.163292     0.014243   -0.041513    0.020934  
      1.429444 -2.439315  3.740089     0.006561    0.048482   -0.010089  
      1.955797 -2.677575  5.536787     0.043992    0.010156   -0.024159  
     -5.025865 -1.764611  9.717240    -0.102429    0.093757    0.013676  
     -4.204110 -3.378587  7.788823    -0.099828    0.077953    0.033103  
     -3.337605 -0.865251  7.872005    -0.074447    0.071582    0.012501  
     -1.756439  0.131940  9.791705     0.023079   -0.078975    0.006901  
     -1.743834  1.344936  2.425766     0.071104   -0.048744    0.026722  
     -1.717384  1.122339  7.345692     0.074147   -0.028134    0.033366  
     -1.042630  1.896660  4.895063     0.055808   -0.022288    0.029476  
     -0.787153  3.520998  6.967360    -0.088484    0.036746   -0.009698  
     -0.739284 -1.338415  7.785064    -0.092340   -0.117531   -0.012098  
     -0.526567 -1.044511 11.900521    -0.105027   -0.165242    0.034779  
     -4.466507  1.934636  9.652422     0.225256   -0.078774   -0.570561  
      0.725398 -3.493559  7.691168     0.054105   -0.040300    0.010435  
      0.845778  5.570662  6.658857    -0.119499    0.079742    0.026006  
      0.773244  1.101422  3.074898     0.123022    0.208564   -0.001919  
      0.880396 -1.867291  9.832408    -0.084300   -0.055903    0.006868  
      0.879557  1.426713  6.692550     0.072329    0.143712    0.070058  
      1.478051 -4.920191  9.804119     0.078241   -0.054205    0.013931  
      1.927717 -1.148177  7.532018    -0.101461    0.053439    0.028219  
      1.949155 -0.513824  4.851019    -0.092684    0.085167    0.037436  
     -2.090220  1.056704 12.225170     0.105717   -0.008504   -0.007247  
     -5.853069 -1.328206  7.240335    -0.083458    0.049530   -0.007918  
     -1.750047  5.954885  7.168937    -0.109930    0.018871    0.045413  
      3.384974  1.201572  3.381402     0.120457   -0.097728    0.001458  
      3.695540  0.896815  6.612118     0.059488   -0.070454   -0.000477  
      4.542883  3.391313  6.990624     0.069220   -0.072341    0.021423  
     -4.603408 -1.840046  8.148086    -0.114769    0.107209    0.020944  
     -1.872678 -0.249737  8.201292    -0.025886   -0.053284    0.000713  
     -1.867605 -0.305489 11.362756    -0.033781   -0.059067    0.013795  
     -0.663743  5.030978  6.385622    -0.137120    0.066643    0.016671  
     -0.606524  1.961685  6.472553     0.044220    0.044047    0.046135  
     -0.567268  1.968216  3.341940     0.036453    0.069824    0.031188  
      0.730847 -1.935740  8.223856    -0.076750   -0.050763    0.001551  
      0.756338 -1.942338 11.438888    -0.060537   -0.083201    0.012996  
      0.882123 -4.997057  8.303684     0.120051   -0.051171    0.007300  
      2.090809  0.234289  3.396049     0.014149    0.073045    0.038163  
      4.928360  1.878161  6.465079     0.089273   -0.092077    0.015435  
 
 121 f  =    1.700746 THz    10.686100 2PiTHz   56.730768 cm-1     7.033716 meV
             X         Y         Z           dx          dy          dz
      2.124835  0.228444  6.506617     0.031980    0.063977   -0.023933  
      0.324923 -4.154552  4.773083     0.115105    0.045893    0.230596  
      1.216448 -2.361878  4.804560     0.181028   -0.010456    0.072031  
      0.258634 -1.981773  5.163292     0.101138    0.005284    0.054162  
      1.429444 -2.439315  3.740089     0.063421   -0.033676    0.032496  
      1.955797 -2.677575  5.536787     0.103498   -0.005964    0.021965  
     -5.025865 -1.764611  9.717240    -0.126375   -0.033179   -0.030965  
     -4.204110 -3.378587  7.788823     0.022820    0.045373   -0.030715  
     -3.337605 -0.865251  7.872005    -0.090902    0.106815    0.060655  
     -1.756439  0.131940  9.791705     0.061210   -0.000688   -0.013709  
     -1.743834  1.344936  2.425766     0.121763   -0.025063   -0.093384  
     -1.717384  1.122339  7.345692     0.120777   -0.074894   -0.036425  
     -1.042630  1.896660  4.895063    -0.179232    0.134132   -0.040200  
     -0.787153  3.520998  6.967360    -0.047284    0.020449    0.009796  
     -0.739284 -1.338415  7.785064    -0.140384   -0.177633    0.014643  
     -0.526567 -1.044511 11.900521    -0.077188   -0.124021    0.006392  
     -4.466507  1.934636  9.652422     0.074530    0.107510    0.430903  
      0.725398 -3.493559  7.691168     0.103621   -0.015608   -0.057972  
      0.845778  5.570662  6.658857    -0.089244    0.045148   -0.093209  
      0.773244  1.101422  3.074898     0.027497    0.042175    0.218121  
      0.880396 -1.867291  9.832408    -0.088014   -0.093013   -0.004851  
      0.879557  1.426713  6.692550     0.049038    0.119664   -0.287195  
      1.478051 -4.920191  9.804119    -0.022456   -0.021597   -0.017188  
      1.927717 -1.148177  7.532018    -0.160137    0.134025    0.046293  
      1.949155 -0.513824  4.851019     0.216838   -0.053844    0.005247  
     -2.090220  1.056704 12.225170     0.054230   -0.038767   -0.002714  
     -5.853069 -1.328206  7.240335    -0.036730    0.008570   -0.055063  
     -1.750047  5.954885  7.168937    -0.081419    0.031334   -0.036013  
      3.384974  1.201572  3.381402     0.034029    0.007271   -0.090222  
      3.695540  0.896815  6.612118     0.060912   -0.045633    0.089009  
      4.542883  3.391313  6.990624     0.061057   -0.056061    0.042290  
     -4.603408 -1.840046  8.148086    -0.070982    0.038553   -0.022376  
     -1.872678 -0.249737  8.201292    -0.019639   -0.045134   -0.005243  
     -1.867605 -0.305489 11.362756    -0.021046   -0.047629   -0.034637  
     -0.663743  5.030978  6.385622    -0.117903    0.019028   -0.047585  
     -0.606524  1.961685  6.472553    -0.016708    0.059176   -0.105610  
     -0.567268  1.968216  3.341940     0.001501    0.073043    0.010045  
      0.730847 -1.935740  8.223856    -0.097351   -0.041241   -0.006626  
      0.756338 -1.942338 11.438888    -0.048297   -0.079436   -0.000952  
      0.882123 -4.997057  8.303684     0.054748   -0.025496   -0.046174  
      2.090809  0.234289  3.396049     0.054867    0.000069    0.021021  
      4.928360  1.878161  6.465079     0.066882   -0.057255    0.002835  
 
 122 f  =    1.503900 THz     9.449285 2PiTHz   50.164720 cm-1     6.219630 meV
             X         Y         Z           dx          dy          dz
      2.124835  0.228444  6.506617    -0.015881   -0.046073   -0.028869  
      0.324923 -4.154552  4.773083     0.244807   -0.128854   -0.163947  
      1.216448 -2.361878  4.804560     0.277428   -0.156879   -0.022736  
      0.258634 -1.981773  5.163292     0.108881   -0.082809   -0.087119  
      1.429444 -2.439315  3.740089     0.217075   -0.093158    0.006015  
      1.955797 -2.677575  5.536787     0.083308   -0.068115    0.049733  
     -5.025865 -1.764611  9.717240     0.095305    0.004199   -0.000546  
     -4.204110 -3.378587  7.788823     0.020617   -0.056897    0.023185  
     -3.337605 -0.865251  7.872005     0.050457   -0.058949   -0.046613  
     -1.756439  0.131940  9.791705    -0.037094   -0.027322    0.031295  
     -1.743834  1.344936  2.425766    -0.019417   -0.003094   -0.051357  
     -1.717384  1.122339  7.345692    -0.071154    0.083060    0.090011  
     -1.042630  1.896660  4.895063    -0.267783    0.077787    0.012298  
     -0.787153  3.520998  6.967360     0.040979    0.014554    0.018954  
     -0.739284 -1.338415  7.785064     0.054969    0.106499   -0.018068  
     -0.526567 -1.044511 11.900521     0.033014    0.067169    0.038312  
     -4.466507  1.934636  9.652422     0.119597    0.021848   -0.339704  
      0.725398 -3.493559  7.691168    -0.030739    0.045741   -0.003155  
      0.845778  5.570662  6.658857     0.013581    0.019275    0.099698  
      0.773244  1.101422  3.074898    -0.115165   -0.131929    0.253969  
      0.880396 -1.867291  9.832408    -0.025312    0.028377    0.019149  
      0.879557  1.426713  6.692550    -0.122796   -0.119294   -0.209119  
      1.478051 -4.920191  9.804119    -0.110847    0.018698   -0.001901  
      1.927717 -1.148177  7.532018     0.050515    0.007595    0.043766  
      1.949155 -0.513824  4.851019     0.236810   -0.141637   -0.000449  
     -2.090220  1.056704 12.225170    -0.022554    0.040994    0.016085  
     -5.853069 -1.328206  7.240335     0.042894   -0.009141    0.009315  
     -1.750047  5.954885  7.168937    -0.025467    0.023250   -0.057766  
      3.384974  1.201572  3.381402    -0.078490    0.059332   -0.092061  
      3.695540  0.896815  6.612118    -0.082495    0.098520    0.075473  
      4.542883  3.391313  6.990624     0.005453    0.045494    0.036662  
     -4.603408 -1.840046  8.148086     0.061723   -0.052126   -0.012299  
     -1.872678 -0.249737  8.201292    -0.002641    0.031404    0.021580  
     -1.867605 -0.305489 11.362756     0.003336    0.031507    0.063549  
     -0.663743  5.030978  6.385622     0.037601    0.024030    0.017022  
     -0.606524  1.961685  6.472553    -0.134881    0.009757   -0.035035  
     -0.567268  1.968216  3.341940    -0.117422   -0.039108    0.071436  
      0.730847 -1.935740  8.223856     0.017433    0.050945    0.016620  
      0.756338 -1.942338 11.438888     0.018652    0.051225    0.030711  
      0.882123 -4.997057  8.303684    -0.087946    0.050258   -0.023721  
      2.090809  0.234289  3.396049    -0.005115   -0.061455    0.029280  
      4.928360  1.878161  6.465079    -0.065893    0.053677    0.021321  
 
 123 f/i=    0.000861 THz     0.005412 2PiTHz    0.028729 cm-1     0.003562 meV
             X         Y         Z           dx          dy          dz
      2.124835  0.228444  6.506617     0.109983   -0.026180    0.149347  
      0.324923 -4.154552  4.773083     0.073392   -0.017477    0.099676  
      1.216448 -2.361878  4.804560     0.073394   -0.017478    0.099652  
      0.258634 -1.981773  5.163292     0.036678   -0.008731    0.049790  
      1.429444 -2.439315  3.740089     0.036691   -0.008745    0.049807  
      1.955797 -2.677575  5.536787     0.036674   -0.008728    0.049813  
     -5.025865 -1.764611  9.717240     0.084699   -0.020173    0.115015  
     -4.204110 -3.378587  7.788823     0.084712   -0.020164    0.115010  
     -3.337605 -0.865251  7.872005     0.084693   -0.020153    0.115015  
     -1.756439  0.131940  9.791705     0.084702   -0.020163    0.115018  
     -1.743834  1.344936  2.425766     0.084704   -0.020165    0.115011  
     -1.717384  1.122339  7.345692     0.084703   -0.020168    0.115012  
     -1.042630  1.896660  4.895063     0.084690   -0.020153    0.115016  
     -0.787153  3.520998  6.967360     0.084700   -0.020163    0.115017  
     -0.739284 -1.338415  7.785064     0.084688   -0.020179    0.115022  
     -0.526567 -1.044511 11.900521     0.084698   -0.020173    0.115007  
     -4.466507  1.934636  9.652422     0.084700   -0.020163    0.115007  
      0.725398 -3.493559  7.691168     0.084706   -0.020169    0.115007  
      0.845778  5.570662  6.658857     0.084696   -0.020158    0.115013  
      0.773244  1.101422  3.074898     0.084696   -0.020173    0.115027  
      0.880396 -1.867291  9.832408     0.084708   -0.020172    0.115017  
      0.879557  1.426713  6.692550     0.084697   -0.020165    0.115002  
      1.478051 -4.920191  9.804119     0.084694   -0.020169    0.115018  
      1.927717 -1.148177  7.532018     0.084689   -0.020161    0.115008  
      1.949155 -0.513824  4.851019     0.084720   -0.020175    0.115012  
     -2.090220  1.056704 12.225170     0.084702   -0.020168    0.115016  
     -5.853069 -1.328206  7.240335     0.084698   -0.020163    0.115014  
     -1.750047  5.954885  7.168937     0.084696   -0.020160    0.115003  
      3.384974  1.201572  3.381402     0.084696   -0.020159    0.115010  
      3.695540  0.896815  6.612118     0.084697   -0.020157    0.115028  
      4.542883  3.391313  6.990624     0.084712   -0.020165    0.115018  
     -4.603408 -1.840046  8.148086     0.112208   -0.026715    0.152368  
     -1.872678 -0.249737  8.201292     0.112207   -0.026714    0.152374  
     -1.867605 -0.305489 11.362756     0.112210   -0.026716    0.152371  
     -0.663743  5.030978  6.385622     0.112210   -0.026714    0.152369  
     -0.606524  1.961685  6.472553     0.112207   -0.026709    0.152367  
     -0.567268  1.968216  3.341940     0.112209   -0.026711    0.152371  
      0.730847 -1.935740  8.223856     0.112207   -0.026720    0.152372  
      0.756338 -1.942338 11.438888     0.112210   -0.026717    0.152369  
      0.882123 -4.997057  8.303684     0.112211   -0.026718    0.152371  
      2.090809  0.234289  3.396049     0.112213   -0.026720    0.152373  
      4.928360  1.878161  6.465079     0.112210   -0.026715    0.152375  
 
 124 f/i=    0.000913 THz     0.005738 2PiTHz    0.030462 cm-1     0.003777 meV
             X         Y         Z           dx          dy          dz
      2.124835  0.228444  6.506617     0.070156   -0.154761   -0.078802  
      0.324923 -4.154552  4.773083     0.046867   -0.103264   -0.052564  
      1.216448 -2.361878  4.804560     0.046835   -0.103256   -0.052575  
      0.258634 -1.981773  5.163292     0.023392   -0.051608   -0.026311  
      1.429444 -2.439315  3.740089     0.023440   -0.051620   -0.026269  
      1.955797 -2.677575  5.536787     0.023385   -0.051592   -0.026247  
     -5.025865 -1.764611  9.717240     0.054011   -0.119197   -0.060692  
     -4.204110 -3.378587  7.788823     0.054031   -0.119193   -0.060685  
     -3.337605 -0.865251  7.872005     0.054026   -0.119184   -0.060673  
     -1.756439  0.131940  9.791705     0.054049   -0.119202   -0.060692  
     -1.743834  1.344936  2.425766     0.054035   -0.119189   -0.060694  
     -1.717384  1.122339  7.345692     0.054026   -0.119191   -0.060682  
     -1.042630  1.896660  4.895063     0.054019   -0.119191   -0.060691  
     -0.787153  3.520998  6.967360     0.054017   -0.119194   -0.060683  
     -0.739284 -1.338415  7.785064     0.054026   -0.119194   -0.060703  
     -0.526567 -1.044511 11.900521     0.054030   -0.119193   -0.060676  
     -4.466507  1.934636  9.652422     0.054124   -0.119213   -0.060638  
      0.725398 -3.493559  7.691168     0.054041   -0.119192   -0.060697  
      0.845778  5.570662  6.658857     0.054033   -0.119202   -0.060703  
      0.773244  1.101422  3.074898     0.054024   -0.119195   -0.060676  
      0.880396 -1.867291  9.832408     0.054016   -0.119197   -0.060694  
      0.879557  1.426713  6.692550     0.054024   -0.119187   -0.060695  
      1.478051 -4.920191  9.804119     0.054020   -0.119197   -0.060697  
      1.927717 -1.148177  7.532018     0.054028   -0.119180   -0.060682  
      1.949155 -0.513824  4.851019     0.054050   -0.119180   -0.060686  
     -2.090220  1.056704 12.225170     0.054021   -0.119195   -0.060699  
     -5.853069 -1.328206  7.240335     0.054036   -0.119183   -0.060697  
     -1.750047  5.954885  7.168937     0.054029   -0.119189   -0.060688  
      3.384974  1.201572  3.381402     0.054027   -0.119181   -0.060709  
      3.695540  0.896815  6.612118     0.054026   -0.119179   -0.060684  
      4.542883  3.391313  6.990624     0.054042   -0.119192   -0.060685  
     -4.603408 -1.840046  8.148086     0.071575   -0.157904   -0.080399  
     -1.872678 -0.249737  8.201292     0.071582   -0.157909   -0.080401  
     -1.867605 -0.305489 11.362756     0.071581   -0.157912   -0.080403  
     -0.663743  5.030978  6.385622     0.071573   -0.157907   -0.080404  
     -0.606524  1.961685  6.472553     0.071567   -0.157905   -0.080402  
     -0.567268  1.968216  3.341940     0.071575   -0.157904   -0.080397  
      0.730847 -1.935740  8.223856     0.071573   -0.157904   -0.080409  
      0.756338 -1.942338 11.438888     0.071580   -0.157903   -0.080401  
      0.882123 -4.997057  8.303684     0.071576   -0.157903   -0.080411  
      2.090809  0.234289  3.396049     0.071580   -0.157899   -0.080404  
      4.928360  1.878161  6.465079     0.071582   -0.157905   -0.080404  
 
 125 f/i=    0.001009 THz     0.006337 2PiTHz    0.033645 cm-1     0.004171 meV
             X         Y         Z           dx          dy          dz
      2.124835  0.228444  6.506617     0.134414    0.102189   -0.081082  
      0.324923 -4.154552  4.773083     0.089666    0.068161   -0.054128  
      1.216448 -2.361878  4.804560     0.089706    0.068153   -0.054105  
      0.258634 -1.981773  5.163292     0.044819    0.034078   -0.027094  
      1.429444 -2.439315  3.740089     0.044891    0.034047   -0.027027  
      1.955797 -2.677575  5.536787     0.044796    0.034074   -0.026997  
     -5.025865 -1.764611  9.717240     0.103528    0.078696   -0.062435  
     -4.204110 -3.378587  7.788823     0.103524    0.078710   -0.062444  
     -3.337605 -0.865251  7.872005     0.103527    0.078706   -0.062426  
     -1.756439  0.131940  9.791705     0.103522    0.078734   -0.062433  
     -1.743834  1.344936  2.425766     0.103509    0.078713   -0.062424  
     -1.717384  1.122339  7.345692     0.103501    0.078723   -0.062436  
     -1.042630  1.896660  4.895063     0.103500    0.078744   -0.062433  
     -0.787153  3.520998  6.967360     0.103537    0.078720   -0.062414  
     -0.739284 -1.338415  7.785064     0.103529    0.078737   -0.062425  
     -0.526567 -1.044511 11.900521     0.103520    0.078721   -0.062431  
     -4.466507  1.934636  9.652422     0.103420    0.078735   -0.062400  
      0.725398 -3.493559  7.691168     0.103505    0.078722   -0.062414  
      0.845778  5.570662  6.658857     0.103525    0.078723   -0.062438  
      0.773244  1.101422  3.074898     0.103504    0.078693   -0.062410  
      0.880396 -1.867291  9.832408     0.103529    0.078729   -0.062429  
      0.879557  1.426713  6.692550     0.103507    0.078691   -0.062447  
      1.478051 -4.920191  9.804119     0.103508    0.078716   -0.062427  
      1.927717 -1.148177  7.532018     0.103524    0.078700   -0.062436  
      1.949155 -0.513824  4.851019     0.103540    0.078684   -0.062439  
     -2.090220  1.056704 12.225170     0.103516    0.078722   -0.062422  
     -5.853069 -1.328206  7.240335     0.103522    0.078715   -0.062421  
     -1.750047  5.954885  7.168937     0.103519    0.078717   -0.062444  
      3.384974  1.201572  3.381402     0.103511    0.078716   -0.062437  
      3.695540  0.896815  6.612118     0.103504    0.078726   -0.062425  
      4.542883  3.391313  6.990624     0.103517    0.078723   -0.062428  
     -4.603408 -1.840046  8.148086     0.137149    0.104270   -0.082713  
     -1.872678 -0.249737  8.201292     0.137139    0.104293   -0.082706  
     -1.867605 -0.305489 11.362756     0.137145    0.104298   -0.082708  
     -0.663743  5.030978  6.385622     0.137151    0.104283   -0.082712  
     -0.606524  1.961685  6.472553     0.137131    0.104285   -0.082709  
     -0.567268  1.968216  3.341940     0.137134    0.104282   -0.082707  
      0.730847 -1.935740  8.223856     0.137145    0.104290   -0.082701  
      0.756338 -1.942338 11.438888     0.137145    0.104291   -0.082706  
      0.882123 -4.997057  8.303684     0.137129    0.104288   -0.082703  
      2.090809  0.234289  3.396049     0.137140    0.104270   -0.082708  
      4.928360  1.878161  6.465079     0.137129    0.104287   -0.082702  
 
 126 f/i=   15.638988 THz    98.262657 2PiTHz  521.660476 cm-1    64.677627 meV
             X         Y         Z           dx          dy          dz
      2.124835  0.228444  6.506617    -0.001130   -0.010448   -0.071267  
      0.324923 -4.154552  4.773083     0.041982    0.300436    0.049849  
      1.216448 -2.361878  4.804560    -0.342195   -0.795720   -0.021044  
      0.258634 -1.981773  5.163292    -0.011564    0.007526   -0.003507  
      1.429444 -2.439315  3.740089    -0.015053   -0.031148   -0.013505  
      1.955797 -2.677575  5.536787    -0.030612   -0.048785    0.007117  
     -5.025865 -1.764611  9.717240     0.002179    0.004097    0.000013  
     -4.204110 -3.378587  7.788823    -0.001467    0.002749   -0.002081  
     -3.337605 -0.865251  7.872005    -0.004471    0.011122    0.005515  
     -1.756439  0.131940  9.791705    -0.004974    0.009592   -0.000012  
     -1.743834  1.344936  2.425766     0.001069    0.003977    0.000601  
     -1.717384  1.122339  7.345692    -0.011590    0.010428    0.010107  
     -1.042630  1.896660  4.895063    -0.003609    0.000452   -0.000178  
     -0.787153  3.520998  6.967360    -0.008029   -0.001758    0.001236  
     -0.739284 -1.338415  7.785064    -0.002518   -0.004064   -0.002356  
     -0.526567 -1.044511 11.900521     0.001833    0.001145    0.000152  
     -4.466507  1.934636  9.652422     0.204150    0.162213   -0.004753  
      0.725398 -3.493559  7.691168     0.003367    0.001386   -0.018744  
      0.845778  5.570662  6.658857     0.002432   -0.001877   -0.002566  
      0.773244  1.101422  3.074898    -0.002194    0.013330   -0.037718  
      0.880396 -1.867291  9.832408    -0.001938   -0.000962    0.000640  
      0.879557  1.426713  6.692550    -0.004279    0.011273    0.030950  
      1.478051 -4.920191  9.804119     0.004298    0.004633   -0.002051  
      1.927717 -1.148177  7.532018     0.000012   -0.006521   -0.001786  
      1.949155 -0.513824  4.851019     0.069742    0.233272    0.015002  
     -2.090220  1.056704 12.225170     0.002190    0.008043   -0.012394  
     -5.853069 -1.328206  7.240335     0.000742    0.002752    0.000724  
     -1.750047  5.954885  7.168937    -0.006845   -0.007121    0.008364  
      3.384974  1.201572  3.381402     0.012839    0.027195   -0.065547  
      3.695540  0.896815  6.612118     0.008804    0.006064    0.030767  
      4.542883  3.391313  6.990624     0.003255    0.003153    0.000635  
     -4.603408 -1.840046  8.148086    -0.000312   -0.003167    0.000869  
     -1.872678 -0.249737  8.201292     0.003027   -0.001691   -0.001086  
     -1.867605 -0.305489 11.362756     0.000727   -0.004435    0.003107  
     -0.663743  5.030978  6.385622    -0.006066    0.006397    0.008220  
     -0.606524  1.961685  6.472553     0.011005   -0.004317   -0.003140  
     -0.567268  1.968216  3.341940     0.013157   -0.007345   -0.001558  
      0.730847 -1.935740  8.223856     0.005504    0.007077    0.001749  
      0.756338 -1.942338 11.438888     0.001438   -0.000770    0.001162  
      0.882123 -4.997057  8.303684    -0.008432   -0.005725    0.002149  
      2.090809  0.234289  3.396049     0.000348    0.003046    0.075015  
      4.928360  1.878161  6.465079    -0.004277   -0.004529    0.002093  
 
 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      0.0660: real time      0.0860
     LOOP+:  cpu time      0.0660: real time      0.0860

 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):       11.323
                            User time (sec):       10.488
                          System time (sec):        0.836
                         Elapsed time (sec):       12.630
  
                   Maximum memory used (kb):     1565420.
                   Average memory used (kb):          N/A
  
                          Minor page faults:        22807
                          Major page faults:       132392
                 Voluntary context switches:          563
 
 PROFILE, used timers:      48
 =============================
 
 index                 routine                    time                            calls level
----------------------------------------------------------------------------------------------
    1    total_time                           12.669809                                1   1
    2      splcof                                0.000375                             74   2
    3      splval                                0.000000                              5   2
    4      crpa_reader                           0.000035                              1   2
    5      inisym                                0.908695                            254   2
    6        posmap                                0.000987                          508   3
    7      def_element_order                     0.000999                              1   2
    8      def_system_order                      0.000001                              1   2
    9      estimate_memory                       0.000077                              1   2
   10      set_ff_par                            5.434802                              1   2
   11        set_size_design_matrix_istart1        0.000000                            1   3
   12        read_ffcar                            2.963365                            1   3
   13      set_ab_par                            0.000004                              1   2
   14      UPDATE_BOX_LIST_INIT                  0.000001                              2   2
   15      UPDATE_BOX_LIST                       0.000000                              1   2
   16        MAKE_BOX_PARAMS                       0.000000                            1   3
   17      store_ps_in_all_processes             0.030979                              2   2
   18      init_list_new                         0.000007                              1   2
   19      store_wmat_in_all_processes           0.000554                              1   2
   20      store_cmat_in_all_processes           0.187559                              1   2
   21      ml_fast_pslocconf_tims_weights        0.003899                              1   2
   22      ml_fast_calculate_helping_maps        0.018567                              1   2
   23      m_max_i                               0.000007                              1   2
   24      set_abn_st                            0.001947                            253   2
   25      pes_ff                                1.859848                            253   2
   26        manybody                              1.854668                          253   3
   27          st_manybody                           0.027905                        253   4
   28          fmat_new_mb                           1.823384                        253   4
   29            inside1                               0.102543                      253   5
   30            inside2                               0.253294                      253   5
   31              ml_fast_d0_d1_clm_fmat_new_mb         0.203027                   2783   6
   32              ml_fast_d0c00_soap_fmat_new_mb        0.000820                   2783   6
   33              ml_fast_d0ps_soap_fmat_new_mb         0.044584                   2783   6
   34              ml_fast_normalization_d0_fmat_        0.002379                   2783   6
   35            inside3                               1.448168                      253   5
   36              ml_fast_dgemm_soap1                   0.060660                   1012   6
   37              ml_fast_gather_soap_c00               0.002391                   1012   6
   38              ml_fast_dgemm_soap2                   0.439982                   1012   6
   39              ml_fast_gather_soap_ps                0.002265                   1012   6
   40              ml_fast_gather_soap_all               0.024904                   1012   6
   41              ml_fast_energy                        0.001855                   1012   6
   42              ml_fast_calculate_l_i                 0.596197                   1012   6
   43              ml_fast_fmat_l_times_der_p            0.245645                   1012   6
   44              ml_fast_fmat_calculate_force_s        0.068420                   1012   6
   45            ml_fast_allred_en_fo_str              0.016940                      253   5
   46          zmat_new_mb                           0.001667                        253   4
   47      change_criteria                       0.000041                            253   2
   48      give_from_ff_to_vasp                  0.000108                            253   2
 
 Flat profile
 ============
 
             routine name                   CPU           calls
 ---------------------------------------------------------------
 total_time                              4.221306           1
 read_ffcar                              2.963365           1
 set_ff_par                              2.471437           1
 inisym                                  0.907708         254
 ml_fast_calculate_l_i                   0.596197        1012
 ml_fast_dgemm_soap2                     0.439982        1012
 ml_fast_fmat_l_times_der_p              0.245645        1012
 ml_fast_d0_d1_clm_fmat_new_mb           0.203027        2783
 store_cmat_in_all_processes             0.187559           1
 inside1                                 0.102543         253
 ml_fast_fmat_calculate_force_s          0.068420        1012
 ml_fast_dgemm_soap1                     0.060660        1012
 ml_fast_d0ps_soap_fmat_new_mb           0.044584        2783
 store_ps_in_all_processes               0.030979           2
 st_manybody                             0.027905         253
 ml_fast_gather_soap_all                 0.024904        1012
 ml_fast_calculate_helping_maps          0.018567           1
 ml_fast_allred_en_fo_str                0.016940         253
 inside3                                 0.005849         253
 pes_ff                                  0.005180         253
 ml_fast_pslocconf_tims_weights          0.003899           1
 inside2                                 0.002483         253
 fmat_new_mb                             0.002439         253
 ml_fast_gather_soap_c00                 0.002391        1012
 ml_fast_normalization_d0_fmat_          0.002379        2783
 ml_fast_gather_soap_ps                  0.002265        1012
 set_abn_st                              0.001947         253
 ml_fast_energy                          0.001855        1012
 manybody                                0.001713         253
 zmat_new_mb                             0.001667         253
 def_element_order                       0.000999           1
 posmap                                  0.000987         508
 ml_fast_d0c00_soap_fmat_new_mb          0.000820        2783
 store_wmat_in_all_processes             0.000554           1
 splcof                                  0.000375          74
 give_from_ff_to_vasp                    0.000108         253
 estimate_memory                         0.000077           1
 change_criteria                         0.000041         253
 crpa_reader                             0.000035           1
 m_max_i                                 0.000007           1
 init_list_new                           0.000007           1
 set_ab_par                              0.000004           1
 def_system_order                        0.000001           1
 UPDATE_BOX_LIST_INIT                    0.000001           2
 set_size_design_matrix_istart1          0.000000           1
 splval                                  0.000000           5
 UPDATE_BOX_LIST                         0.000000           1
 MAKE_BOX_PARAMS                         0.000000           1
 ---------------------------------------------------------------
  summed up times    12.6698091030121     
 
 Accumulative profile
 ====================
 
             routine name                   CPU           calls
 ---------------------------------------------------------------
 total_time                             12.669809           1
 set_ff_par                              5.434802           1
 read_ffcar                              2.963365           1
 pes_ff                                  1.859848         253
 manybody                                1.854668         253
 fmat_new_mb                             1.823384         253
 inside3                                 1.448168         253
 inisym                                  0.908695         254
 ml_fast_calculate_l_i                   0.596197        1012
 ml_fast_dgemm_soap2                     0.439982        1012
 inside2                                 0.253294         253
 ml_fast_fmat_l_times_der_p              0.245645        1012
 ml_fast_d0_d1_clm_fmat_new_mb           0.203027        2783
 store_cmat_in_all_processes             0.187559           1
 inside1                                 0.102543         253
 ml_fast_fmat_calculate_force_s          0.068420        1012
 ml_fast_dgemm_soap1                     0.060660        1012
 ml_fast_d0ps_soap_fmat_new_mb           0.044584        2783
 store_ps_in_all_processes               0.030979           2
 st_manybody                             0.027905         253
 ml_fast_gather_soap_all                 0.024904        1012
 ml_fast_calculate_helping_maps          0.018567           1
 ml_fast_allred_en_fo_str                0.016940         253
 ml_fast_pslocconf_tims_weights          0.003899           1
 ml_fast_gather_soap_c00                 0.002391        1012
 ml_fast_normalization_d0_fmat_          0.002379        2783
 ml_fast_gather_soap_ps                  0.002265        1012
 set_abn_st                              0.001947         253
 ml_fast_energy                          0.001855        1012
 zmat_new_mb                             0.001667         253
 def_element_order                       0.000999           1
 posmap                                  0.000987         508
 ml_fast_d0c00_soap_fmat_new_mb          0.000820        2783
 store_wmat_in_all_processes             0.000554           1
 splcof                                  0.000375          74
 give_from_ff_to_vasp                    0.000108         253
 estimate_memory                         0.000077           1
 change_criteria                         0.000041         253
 crpa_reader                             0.000035           1
 m_max_i                                 0.000007           1
 init_list_new                           0.000007           1
 set_ab_par                              0.000004           1
 def_system_order                        0.000001           1
 UPDATE_BOX_LIST_INIT                    0.000001           2
 set_size_design_matrix_istart1          0.000000           1
 splval                                  0.000000           5
 UPDATE_BOX_LIST                         0.000000           1
 MAKE_BOX_PARAMS                         0.000000           1
 ---------------------------------------------------------------
 
Profiling took   0.006684  0.003442  0.002393  0.002390 seconds
Profiling took   0.002912 seconds
