 vasp.6.5.0 dev (build Apr 24 2024 15:46:29) gamma-only                         
  
 executed on             LinuxIFC date 2024.08.31  09:34:09
 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: unknown system
  positions in direct lattice
  No initial velocities read in


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


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


 ion  position               nearest neighbor table
   1  0.630  0.377  0.337-  30 1.70  24 1.71  22 1.73  25 1.92  38 3.11  36 3.20  42 3.24  41 3.25

   2  0.252  0.962  0.641-  17 1.15
   3  0.392  0.186  0.405-   6 1.10   5 1.10   4 1.10  25 1.49
   4  0.333  0.280  0.432-   3 1.10
   5  0.317  0.089  0.369-   3 1.10
   6  0.465  0.164  0.496-   3 1.10
   7  0.235  0.747  0.000-  35 1.62  32 1.63
   8  0.179  0.464  0.951-  32 1.63  37 1.63
   9  0.259  0.617  0.740-  32 1.62  33 1.62
  10  0.525  0.745  0.727-  34 1.63  33 1.63
  11  0.023  0.337  0.142-  37 1.61  42 1.63
  12  0.358  0.644  0.489-  33 1.62  36 1.64
  13  0.258  0.501  0.238-  37 1.62  36 1.64
  14  0.404  0.759  0.249-  35 1.62  36 1.64
  15  0.468  0.461  0.663-  33 1.63  38 1.64
  16  0.767  0.754  0.909-  34 1.62  39 1.63
  17  0.290  0.969  0.762-   2 1.15
  18  0.590  0.238  0.748-  40 1.62  38 1.64
  19  0.522  0.811  0.010-  35 1.62  34 1.63
  20  0.271  0.249  0.082-  41 1.60  37 1.63
  21  0.745  0.495  0.767-  39 1.61  38 1.62
  22  0.541  0.530  0.314-  36 1.60   1 1.73
  23  0.800  0.244  0.959-  40 1.62  42 1.65
  24  0.673  0.349  0.514-  38 1.60   1 1.71
  25  0.482  0.220  0.286-   3 1.49  41 1.70   1 1.92
  26  0.655  0.994  0.848-  40 1.62  34 1.62
  27  0.002  0.640  0.832-  32 1.62  39 1.63
  28  0.351  0.993  0.126-  41 1.60  35 1.63
  29  0.529  0.185  0.011-  41 1.60  40 1.64
  30  0.761  0.352  0.226-  42 1.59   1 1.70
  31  0.858  0.529  0.038-  39 1.63  42 1.65
  32  0.169  0.616  0.880-   9 1.62  27 1.62   7 1.63   8 1.63  39 3.04  37 3.09  35 3.10
  33  0.403  0.617  0.655-  12 1.62   9 1.62  15 1.63  10 1.63  38 3.09  36 3.09  34 3.14
  34  0.617  0.825  0.873-  26 1.62  16 1.62  19 1.63  10 1.63  39 3.08  33 3.14  40 3.14
  35  0.379  0.824  0.095-  14 1.62   7 1.62  19 1.62  28 1.63  36 3.07  41 3.10  32 3.10
  36  0.395  0.606  0.323-  22 1.60  12 1.64  14 1.64  13 1.64  35 3.07  33 3.09   1 3.20
  37  0.183  0.391  0.104-  11 1.61  13 1.62  20 1.63   8 1.63  42 3.02  32 3.09  41 3.14
  38  0.622  0.387  0.670-  24 1.60  21 1.62  18 1.64  15 1.64  40 3.06  33 3.09   1 3.11
  39  0.843  0.604  0.887-  21 1.61  16 1.63  31 1.63  27 1.63  32 3.04  42 3.07  34 3.08
  40  0.645  0.164  0.891-  26 1.62  23 1.62  18 1.62  29 1.64  42 3.03  38 3.06  34 3.14
  41  0.406  0.159  0.117-  29 1.60  20 1.60  28 1.60  25 1.70  35 3.10  37 3.14   1 3.25
  42  0.857  0.366  0.094-  30 1.59  11 1.63  23 1.65  31 1.65  37 3.02  40 3.03  39 3.07   1 3.24

 
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


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

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


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


The static configuration has the point symmetry C_1 .


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

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


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


The dynamic configuration has the point 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
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618

  position of ions in fractional coordinates (direct lattice)
     0.629527710  0.377452300  0.337397350
     0.251916200  0.961684320  0.641173360
     0.391721830  0.185632490  0.404612060
     0.333380560  0.280358230  0.431705850
     0.317360400  0.088930410  0.368828350
     0.465486530  0.163582030  0.496409540
     0.235308150  0.747158420  0.000050850
     0.179065920  0.463529720  0.951042510
     0.258560850  0.617121790  0.739535780
     0.524673330  0.745405010  0.727441400
     0.023139260  0.337013540  0.142341990
     0.357739850  0.643943170  0.488915070
     0.258218080  0.501152230  0.238280890
     0.404291140  0.759277520  0.249178350
     0.468069310  0.460759720  0.662686810
     0.767290010  0.754058260  0.909066360
     0.290125990  0.969369930  0.761938010
     0.589836850  0.238217330  0.748278520
     0.522089250  0.811147310  0.009841350
     0.271143170  0.249212660  0.081953430
     0.744867990  0.495311440  0.766506840
     0.540824480  0.529530540  0.313928850
     0.800097190  0.243622990  0.959490310
     0.672993780  0.349015240  0.514076400
     0.482251780  0.219621110  0.286226220
     0.654962410  0.993570970  0.847727170
     0.002007250  0.640298500  0.831828290
     0.350541710  0.992852300  0.126072650
     0.529086970  0.184682560  0.010963710
     0.761076500  0.351587220  0.225564860
     0.857974850  0.528667510  0.037970780
     0.168902580  0.616233780  0.880279120
     0.403478260  0.616708220  0.655215490
     0.617157590  0.825242640  0.873002470
     0.378986300  0.824220210  0.094943870
     0.394670140  0.606326440  0.322611030
     0.182965700  0.391051140  0.103847410
     0.621627250  0.386798510  0.670497960
     0.842894710  0.603959960  0.887037430
     0.645235350  0.163888890  0.890879570
     0.405869010  0.158901260  0.116998080
     0.857158700  0.366301570  0.094197440

  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)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal 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 =  unknown system                          

 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
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


 
 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) 
   0.62952771  0.37745230  0.33739735
   0.25191620  0.96168432  0.64117336
   0.39172183  0.18563249  0.40461206
   0.33338056  0.28035823  0.43170585
   0.31736040  0.08893041  0.36882835
   0.46548653  0.16358203  0.49640954
   0.23530815  0.74715842  0.00005085
   0.17906592  0.46352972  0.95104251
   0.25856085  0.61712179  0.73953578
   0.52467333  0.74540501  0.72744140
   0.02313926  0.33701354  0.14234199
   0.35773985  0.64394317  0.48891507
   0.25821808  0.50115223  0.23828089
   0.40429114  0.75927752  0.24917835
   0.46806931  0.46075972  0.66268681
   0.76729001  0.75405826  0.90906636
   0.29012599  0.96936993  0.76193801
   0.58983685  0.23821733  0.74827852
   0.52208925  0.81114731  0.00984135
   0.27114317  0.24921266  0.08195343
   0.74486799  0.49531144  0.76650684
   0.54082448  0.52953054  0.31392885
   0.80009719  0.24362299  0.95949031
   0.67299378  0.34901524  0.51407640
   0.48225178  0.21962111  0.28622622
   0.65496241  0.99357097  0.84772717
   0.00200725  0.64029850  0.83182829
   0.35054171  0.99285230  0.12607265
   0.52908697  0.18468256  0.01096371
   0.76107650  0.35158722  0.22556486
   0.85797485  0.52866751  0.03797078
   0.16890258  0.61623378  0.88027912
   0.40347826  0.61670822  0.65521549
   0.61715759  0.82524264  0.87300247
   0.37898630  0.82422021  0.09494387
   0.39467014  0.60632644  0.32261103
   0.18296570  0.39105114  0.10384741
   0.62162725  0.38679851  0.67049796
   0.84289471  0.60395996  0.88703743
   0.64523535  0.16388889  0.89087957
   0.40586901  0.15890126  0.11699808
   0.85715870  0.36630157  0.09419744
 
 position of ions in cartesian coordinates  (Angst):
   2.16278802  0.27574203  6.58924528
  -4.36816013  2.20642590  9.09075882
   0.76778669 -1.50740439  4.81293371
  -0.18012990 -1.04182713  5.12404623
   0.70327468 -1.92676046  3.79910983
   1.07692170 -2.29111449  5.51633355
  -1.09942422  5.14299756  4.81561030
  -4.19883785 -3.35588405  7.81085027
  -3.33679305 -0.84261133  7.91663673
  -1.68333163  0.12371846  9.79044046
  -1.72128313  1.34011381  2.46285794
  -1.65897004  1.06723632  7.30586062
  -0.88638222  1.80959341  4.88978675
  -0.79453003  3.51147756  6.92430307
  -0.74455903 -1.38999055  7.80050232
  -0.51108131 -1.06699133 11.91221025
  -4.57495856  1.42801399  9.90760794
   0.76767125 -3.51114911  7.72610678
   0.88688879  5.51608034  6.58286017
   0.83902005  1.15139084  2.95211880
   0.90569146 -1.86682795  9.83540680
   0.94653720  1.48418887  6.78482168
   1.57804567 -4.92788249  9.81837921
   1.91911397 -1.13623703  7.52886151
   1.82281444 -0.45849314  4.84300897
  -2.11211560  1.00403970 12.23491846
  -5.83500303 -1.31837355  7.22509971
  -1.66085290  5.96681646  7.20229208
   3.42797545  1.19583698  3.55219650
   3.75571095  0.86751291  6.55913296
   4.56769648  3.37786582  6.98254465
  -4.60531104 -1.81756558  8.16264809
  -1.84811045 -0.26502348  8.21163820
  -1.84404027 -0.32870232 11.34848106
  -0.64079535  5.02025318  6.36263265
  -0.55494485  1.95308482  6.48740576
  -0.51264346  1.97708304  3.32241718
   0.73895404 -1.95290957  8.22893789
   0.77400987 -1.94861366 11.43914238
   0.93668432 -5.00445481  8.33225901
   2.12958836  0.28845044  3.34159173
   4.98307349  1.87310415  6.45832817
 


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


 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:    -13.61284   -14.32651   -11.89890    -0.35693    -0.29482     0.06459
  in kB     -27.10764   -28.52878   -23.69462    -0.71076    -0.58709     0.12862
  external pressure =      -26.44 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.44 kB
  Total+kin.   -27.108     -28.529     -23.695      -0.711      -0.587       0.129
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925         0.000033      0.000213     -0.000101
     -4.36816      2.20643      9.09076         0.000065      0.000151      0.000185
      0.76779     -1.50740      4.81293         0.000325     -0.000150      0.000026
     -0.18013     -1.04183      5.12405         0.000075     -0.000061      0.000007
      0.70327     -1.92676      3.79911         0.000083     -0.000046      0.000005
      1.07692     -2.29111      5.51633         0.000097     -0.000025      0.000014
     -1.09942      5.14300      4.81561        -0.000243     -0.000043     -0.000055
     -4.19884     -3.35588      7.81085         0.000125      0.000108      0.000033
     -3.33679     -0.84261      7.91664        -0.000206      0.000281      0.000133
     -1.68333      0.12372      9.79044         0.000110     -0.000031     -0.000005
     -1.72128      1.34011      2.46286         0.000185      0.000033     -0.000110
     -1.65897      1.06724      7.30586         0.000343     -0.000180     -0.000014
     -0.88638      1.80959      4.88979        -0.000287      0.000226     -0.000043
     -0.79453      3.51148      6.92430        -0.000182      0.000056      0.000028
     -0.74456     -1.38999      7.80050        -0.000352     -0.000438      0.000065
     -0.51108     -1.06699     11.91221        -0.000088     -0.000191      0.000026
     -4.57496      1.42801      9.90761         0.000214      0.000552      0.000630
      0.76767     -3.51115      7.72611         0.000275     -0.000049     -0.000143
      0.88689      5.51608      6.58286        -0.000066     -0.000111     -0.000231
      0.83902      1.15139      2.95212         0.000027      0.000044      0.000355
      0.90569     -1.86683      9.83541        -0.000184     -0.000200     -0.000022
      0.94654      1.48419      6.78482         0.000161      0.000337     -0.000505
      1.57805     -4.92788      9.81838         0.000025     -0.000023     -0.000008
      1.91911     -1.13624      7.52886        -0.000426      0.000307      0.000064
      1.82281     -0.45849      4.84301         0.000271     -0.000112      0.000016
     -2.11212      1.00404     12.23492        -0.000009     -0.000182      0.000034
     -5.83500     -1.31837      7.22510        -0.000038     -0.000074     -0.000131
     -1.66085      5.96682      7.20229         0.000011      0.000164     -0.000080
      3.42798      1.19584      3.55220        -0.000001      0.000137      0.000013
      3.75571      0.86751      6.55913         0.000135     -0.000165      0.000109
      4.56770      3.37787      6.98254         0.000011     -0.000136      0.000046
     -4.60531     -1.81757      8.16265        -0.000155      0.000113     -0.000028
     -1.84811     -0.26502      8.21164        -0.000055     -0.000153      0.000042
     -1.84404     -0.32870     11.34848        -0.000043     -0.000211     -0.000069
     -0.64080      5.02025      6.36263        -0.000223      0.000023     -0.000117
     -0.55494      1.95308      6.48741         0.000034      0.000165     -0.000197
     -0.51264      1.97708      3.32242         0.000037      0.000189      0.000082
      0.73895     -1.95291      8.22894        -0.000334     -0.000146     -0.000053
      0.77401     -1.94861     11.43914        -0.000135     -0.000259     -0.000053
      0.93668     -5.00445      8.33226         0.000123     -0.000049     -0.000041
      2.12959      0.28845      3.34159         0.000120      0.000102      0.000097
      4.98307      1.87310      6.45833         0.000141     -0.000162     -0.000005
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30339357 eV

  ML energy  without entropy=     -320.30339357  ML energy(sigma->0) =     -320.30339357

      MLFF:  cpu time      0.0120: real time      0.0120
 Finite differences:
   Step               POTIM =   1.000000000000000E-002
   Degrees of freedom DOF   =          126
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


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

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


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


The static configuration has the point symmetry C_1 .


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

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


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


The dynamic configuration has the point symmetry C_1 .


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

 
 KPOINTS: auto k-points                           

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

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.44496   -14.45353   -11.95259    -0.11174    -0.28269     0.08309
  in kB     -26.77334   -28.78173   -23.80153    -0.22251    -0.56292     0.16545
  external pressure =      -26.45 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.45 kB
  Total+kin.   -26.773     -28.782     -23.802      -0.223      -0.563       0.165
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.17279      0.27574      6.58925        -0.374608     -0.023977      0.027365
     -4.36816      2.20643      9.09076         0.000574     -0.000585      0.000322
      0.76779     -1.50740      4.81293         0.003190      0.004606      0.006283
     -0.18013     -1.04183      5.12405         0.002325      0.001222      0.001531
      0.70327     -1.92676      3.79911         0.000547     -0.000027      0.000288
      1.07692     -2.29111      5.51633        -0.000498      0.001310      0.000102
     -1.09942      5.14300      4.81561        -0.000715      0.001606     -0.000965
     -4.19884     -3.35588      7.81085        -0.001391      0.000377     -0.002301
     -3.33679     -0.84261      7.91664        -0.002434     -0.000359      0.000358
     -1.68333      0.12372      9.79044        -0.001017      0.000074      0.002315
     -1.72128      1.34011      2.46286        -0.014364     -0.002147     -0.006981
     -1.65897      1.06724      7.30586        -0.009376     -0.002743      0.003474
     -0.88638      1.80959      4.88979        -0.007346      0.002128     -0.011839
     -0.79453      3.51148      6.92430        -0.006332      0.010122      0.000729
     -0.74456     -1.38999      7.80050        -0.002915     -0.002871      0.001750
     -0.51108     -1.06699     11.91221         0.000026     -0.001218      0.000716
     -4.57496      1.42801      9.90761         0.000256      0.000705      0.000744
      0.76767     -3.51115      7.72611         0.000575     -0.004490      0.002605
      0.88689      5.51608      6.58286         0.000561      0.001522      0.000252
      0.83902      1.15139      2.95212        -0.000360      0.000448     -0.002202
      0.90569     -1.86683      9.83541        -0.000272     -0.002856      0.004241
      0.94654      1.48419      6.78482         0.095194     -0.078763     -0.014702
      1.57805     -4.92788      9.81838        -0.008580     -0.005819      0.012264
      1.91911     -1.13624      7.52886         0.017474      0.019551     -0.013662
      1.82281     -0.45849      4.84301         0.017184      0.002473     -0.001226
     -2.11212      1.00404     12.23492        -0.000871     -0.000181      0.001872
     -5.83500     -1.31837      7.22510        -0.000328     -0.001407      0.000065
     -1.66085      5.96682      7.20229         0.000936      0.000988     -0.001525
      3.42798      1.19584      3.55220         0.002838      0.000608      0.004657
      3.75571      0.86751      6.55913         0.192706      0.065701     -0.002823
      4.56770      3.37787      6.98254        -0.003581     -0.018085     -0.002195
     -4.60531     -1.81757      8.16265         0.000966      0.000384      0.000941
     -1.84811     -0.26502      8.21164         0.008381      0.003587     -0.005881
     -1.84404     -0.32870     11.34848         0.000457     -0.000187     -0.001634
     -0.64080      5.02025      6.36263         0.000108     -0.007724      0.000401
     -0.55494      1.95308      6.48741         0.039481     -0.019226      0.005207
     -0.51264      1.97708      3.32242         0.008121      0.000813      0.013442
      0.73895     -1.95291      8.22894         0.005162      0.014336     -0.010753
      0.77401     -1.94861     11.43914        -0.000189      0.008819     -0.003665
      0.93668     -5.00445      8.33226         0.000706      0.004747     -0.011225
      2.12959      0.28845      3.34159        -0.008265     -0.004051      0.003778
      4.98307      1.87310      6.45833         0.045675      0.030587     -0.002127
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30152810 eV

  ML energy  without entropy=     -320.30152810  ML energy(sigma->0) =     -320.30152810

      MLFF:  cpu time      0.0196: real time      0.0676
     LOOP+:  cpu time      0.0317: real time      0.0797
 Finite differences progress:
  Degree of freedom:   1/126
  Displacement:        1/  2
  Total:               1/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


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

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


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


The static configuration has the point symmetry C_1 .


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

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


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


The dynamic configuration has the point symmetry C_1 .


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

 
 KPOINTS: auto k-points                           

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

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.76585   -14.19168   -11.84639    -0.60004    -0.30610     0.04563
  in kB     -27.41233   -28.26030   -23.59006    -1.19488    -0.60955     0.09086
  external pressure =      -26.42 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.42 kB
  Total+kin.   -27.412     -28.260     -23.590      -1.195      -0.610       0.091
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.15279      0.27574      6.58925         0.365906      0.013869     -0.028227
     -4.36816      2.20643      9.09076        -0.000447      0.000883      0.000052
      0.76779     -1.50740      4.81293        -0.002454     -0.004924     -0.006323
     -0.18013     -1.04183      5.12405        -0.002220     -0.001403     -0.001565
      0.70327     -1.92676      3.79911        -0.000378     -0.000038     -0.000202
      1.07692     -2.29111      5.51633         0.000689     -0.001325     -0.000072
     -1.09942      5.14300      4.81561         0.000236     -0.001725      0.000874
     -4.19884     -3.35588      7.81085         0.001602     -0.000200      0.002380
     -3.33679     -0.84261      7.91664         0.002053      0.000941     -0.000101
     -1.68333      0.12372      9.79044         0.001261     -0.000128     -0.002369
     -1.72128      1.34011      2.46286         0.014650      0.002163      0.006772
     -1.65897      1.06724      7.30586         0.010148      0.002429     -0.003543
     -0.88638      1.80959      4.88979         0.006833     -0.001713      0.011834
     -0.79453      3.51148      6.92430         0.005999     -0.010059     -0.000665
     -0.74456     -1.38999      7.80050         0.002242      0.002106     -0.001664
     -0.51108     -1.06699     11.91221        -0.000201      0.000812     -0.000665
     -4.57496      1.42801      9.90761         0.000177      0.000400      0.000516
      0.76767     -3.51115      7.72611        -0.000033      0.004342     -0.002860
      0.88689      5.51608      6.58286        -0.000699     -0.001793     -0.000707
      0.83902      1.15139      2.95212         0.000367     -0.000338      0.002952
      0.90569     -1.86683      9.83541        -0.000108      0.002435     -0.004246
      0.94654      1.48419      6.78482        -0.097822      0.083782      0.014464
      1.57805     -4.92788      9.81838         0.008536      0.005719     -0.012186
      1.91911     -1.13624      7.52886        -0.017880     -0.018406      0.013641
      1.82281     -0.45849      4.84301        -0.016460     -0.002450      0.001512
     -2.11212      1.00404     12.23492         0.000843     -0.000178     -0.001771
     -5.83500     -1.31837      7.22510         0.000236      0.001231     -0.000327
     -1.66085      5.96682      7.20229        -0.000895     -0.000668      0.001376
      3.42798      1.19584      3.55220        -0.002787     -0.000332     -0.004473
      3.75571      0.86751      6.55913        -0.181894     -0.061236      0.002710
      4.56770      3.37787      6.98254         0.003541      0.017609      0.002266
     -4.60531     -1.81757      8.16265        -0.001271     -0.000132     -0.000995
     -1.84811     -0.26502      8.21164        -0.008559     -0.003984      0.006050
     -1.84404     -0.32870     11.34848        -0.000540     -0.000215      0.001482
     -0.64080      5.02025      6.36263        -0.000578      0.007853     -0.000650
     -0.55494      1.95308      6.48741        -0.039804      0.019833     -0.005663
     -0.51264      1.97708      3.32242        -0.007925     -0.000393     -0.013318
      0.73895     -1.95291      8.22894        -0.005685     -0.014635      0.010628
      0.77401     -1.94861     11.43914        -0.000062     -0.009207      0.003545
      0.93668     -5.00445      8.33226        -0.000485     -0.004818      0.010996
      2.12959      0.28845      3.34159         0.008457      0.004202     -0.003516
      4.98307      1.87310      6.45833        -0.044590     -0.030310      0.002058
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30155662 eV

  ML energy  without entropy=     -320.30155662  ML energy(sigma->0) =     -320.30155662

      MLFF:  cpu time      0.0198: real time      0.0317
     LOOP+:  cpu time      0.0198: real time      0.0317
 Finite differences progress:
  Degree of freedom:   1/126
  Displacement:        2/  2
  Total:               2/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


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

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


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


The static configuration has the point symmetry C_1 .


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

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


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


The dynamic configuration has the point symmetry C_1 .


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

 
 KPOINTS: auto k-points                           

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

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.37693   -14.40303   -12.01578    -0.47760    -0.16438     0.07160
  in kB     -26.63786   -28.68116   -23.92737    -0.95106    -0.32733     0.14258
  external pressure =      -26.42 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.42 kB
  Total+kin.   -26.638     -28.681     -23.927      -0.951      -0.327       0.143
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.28574      6.58925        -0.016287     -0.325645      0.064239
     -4.36816      2.20643      9.09076         0.000022     -0.000165      0.001106
      0.76779     -1.50740      4.81293         0.005670      0.005294      0.006105
     -0.18013     -1.04183      5.12405         0.001616     -0.000231      0.000966
      0.70327     -1.92676      3.79911        -0.000450     -0.000642     -0.000705
      1.07692     -2.29111      5.51633         0.000128      0.001686      0.001381
     -1.09942      5.14300      4.81561         0.000239     -0.001427      0.000801
     -4.19884     -3.35588      7.81085        -0.000262     -0.001237      0.001470
     -3.33679     -0.84261      7.91664        -0.000647      0.000934      0.000004
     -1.68333      0.12372      9.79044        -0.000710      0.001366     -0.000071
     -1.72128      1.34011      2.46286        -0.006152     -0.000012     -0.002093
     -1.65897      1.06724      7.30586         0.011326      0.004782     -0.004371
     -0.88638      1.80959      4.88979         0.005912     -0.000853      0.009022
     -0.79453      3.51148      6.92430         0.004858     -0.008357     -0.000649
     -0.74456     -1.38999      7.80050        -0.014389      0.002316      0.001037
     -0.51108     -1.06699     11.91221        -0.000606     -0.001240      0.001428
     -4.57496      1.42801      9.90761         0.000172      0.000647      0.000535
      0.76767     -3.51115      7.72611        -0.003684     -0.013621      0.003006
      0.88689      5.51608      6.58286        -0.000340     -0.001953     -0.000334
      0.83902      1.15139      2.95212        -0.002225      0.003706     -0.001461
      0.90569     -1.86683      9.83541        -0.004549     -0.004384      0.014991
      0.94654      1.48419      6.78482        -0.082416      0.099723      0.013293
      1.57805     -4.92788      9.81838        -0.003382     -0.003156      0.006156
      1.91911     -1.13624      7.52886         0.017054      0.137974     -0.081604
      1.82281     -0.45849      4.84301         0.004274      0.023005      0.005553
     -2.11212      1.00404     12.23492        -0.000171     -0.001574      0.000413
     -5.83500     -1.31837      7.22510        -0.000293     -0.000831      0.001246
     -1.66085      5.96682      7.20229         0.001545     -0.000686     -0.003898
      3.42798      1.19584      3.55220         0.000962      0.002464      0.002064
      3.75571      0.86751      6.55913         0.063439      0.037314     -0.000275
      4.56770      3.37787      6.98254        -0.002866     -0.006748      0.000978
     -4.60531     -1.81757      8.16265        -0.000288      0.001527     -0.001156
     -1.84811     -0.26502      8.21164         0.003668     -0.008906      0.002231
     -1.84404     -0.32870     11.34848         0.000262      0.000870     -0.000510
     -0.64080      5.02025      6.36263        -0.001700      0.006855     -0.000240
     -0.55494      1.95308      6.48741        -0.033316      0.012493     -0.004269
     -0.51264      1.97708      3.32242         0.002742      0.000562     -0.004191
      0.73895     -1.95291      8.22894         0.028006      0.024329     -0.023622
      0.77401     -1.94861     11.43914         0.001485      0.005547     -0.007456
      0.93668     -5.00445      8.33226         0.001128      0.008112     -0.006405
      2.12959      0.28845      3.34159        -0.003854     -0.011568      0.007662
      4.98307      1.87310      6.45833         0.024078      0.011729     -0.002377
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30176324 eV

  ML energy  without entropy=     -320.30176324  ML energy(sigma->0) =     -320.30176324

      MLFF:  cpu time      0.0196: real time      0.0283
     LOOP+:  cpu time      0.0196: real time      0.0283
 Finite differences progress:
  Degree of freedom:   2/126
  Displacement:        1/  2
  Total:               3/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


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

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


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


The static configuration has the point symmetry C_1 .


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

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


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


The dynamic configuration has the point symmetry C_1 .


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

 
 KPOINTS: auto k-points                           

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

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.84063   -14.24376   -11.77678    -0.23891    -0.43076     0.05520
  in kB     -27.56125   -28.36401   -23.45145    -0.47575    -0.85778     0.10993
  external pressure =      -26.46 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.46 kB
  Total+kin.   -27.561     -28.364     -23.451      -0.476      -0.858       0.110
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.26574      6.58925         0.021491      0.329860     -0.070445
     -4.36816      2.20643      9.09076         0.000101      0.000464     -0.000736
      0.76779     -1.50740      4.81293        -0.005039     -0.005547     -0.006113
     -0.18013     -1.04183      5.12405        -0.001502      0.000056     -0.001000
      0.70327     -1.92676      3.79911         0.000615      0.000585      0.000811
      1.07692     -2.29111      5.51633         0.000003     -0.001841     -0.001379
     -1.09942      5.14300      4.81561        -0.000723      0.001324     -0.000903
     -4.19884     -3.35588      7.81085         0.000506      0.001448     -0.001394
     -3.33679     -0.84261      7.91664         0.000253     -0.000374      0.000259
     -1.68333      0.12372      9.79044         0.000968     -0.001433      0.000029
     -1.72128      1.34011      2.46286         0.006522      0.000073      0.001896
     -1.65897      1.06724      7.30586        -0.010525     -0.005140      0.004321
     -0.88638      1.80959      4.88979        -0.006419      0.001278     -0.009031
     -0.79453      3.51148      6.92430        -0.005219      0.008450      0.000714
     -0.74456     -1.38999      7.80050         0.013910     -0.003188     -0.000919
     -0.51108     -1.06699     11.91221         0.000435      0.000850     -0.001394
     -4.57496      1.42801      9.90761         0.000258      0.000460      0.000725
      0.76767     -3.51115      7.72611         0.004262      0.013633     -0.003324
      0.88689      5.51608      6.58286         0.000209      0.001695     -0.000129
      0.83902      1.15139      2.95212         0.002278     -0.003628      0.002233
      0.90569     -1.86683      9.83541         0.004238      0.004043     -0.015165
      0.94654      1.48419      6.78482         0.078413     -0.096068     -0.013589
      1.57805     -4.92788      9.81838         0.003427      0.003141     -0.006204
      1.91911     -1.13624      7.52886        -0.019242     -0.143551      0.086992
      1.82281     -0.45849      4.84301        -0.003776     -0.023184     -0.005764
     -2.11212      1.00404     12.23492         0.000155      0.001242     -0.000347
     -5.83500     -1.31837      7.22510         0.000211      0.000673     -0.001532
     -1.66085      5.96682      7.20229        -0.001516      0.001012      0.003767
      3.42798      1.19584      3.55220        -0.000964     -0.002165     -0.002005
      3.75571      0.86751      6.55913        -0.062217     -0.038011      0.000499
      4.56770      3.37787      6.98254         0.002846      0.006469     -0.000889
     -4.60531     -1.81757      8.16265        -0.000020     -0.001291      0.001103
     -1.84811     -0.26502      8.21164        -0.003869      0.008621     -0.002124
     -1.84404     -0.32870     11.34848        -0.000361     -0.001298      0.000388
     -0.64080      5.02025      6.36263         0.001239     -0.006753     -0.000000
     -0.55494      1.95308      6.48741         0.033005     -0.012046      0.003822
     -0.51264      1.97708      3.32242        -0.002665     -0.000190      0.004306
      0.73895     -1.95291      8.22894        -0.029134     -0.024961      0.023855
      0.77401     -1.94861     11.43914        -0.001753     -0.006044      0.007433
      0.93668     -5.00445      8.33226        -0.000908     -0.008324      0.006349
      2.12959      0.28845      3.34159         0.004114      0.011750     -0.007468
      4.98307      1.87310      6.45833        -0.023609     -0.012088      0.002353
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30174635 eV

  ML energy  without entropy=     -320.30174635  ML energy(sigma->0) =     -320.30174635

      MLFF:  cpu time      0.0201: real time      0.0231
     LOOP+:  cpu time      0.0201: real time      0.0231
 Finite differences progress:
  Degree of freedom:   2/126
  Displacement:        2/  2
  Total:               4/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


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

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


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


The static configuration has the point symmetry C_1 .


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

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


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


The dynamic configuration has the point symmetry C_1 .


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

 
 KPOINTS: auto k-points                           

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

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.61749   -14.19465   -11.94527    -0.35158    -0.40844     0.02571
  in kB     -27.11689   -28.26621   -23.78695    -0.70010    -0.81334     0.05119
  external pressure =      -26.39 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.39 kB
  Total+kin.   -27.117     -28.266     -23.787      -0.700      -0.813       0.051
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.59925         0.028831      0.070738     -0.168010
     -4.36816      2.20643      9.09076        -0.000301     -0.000651      0.000503
      0.76779     -1.50740      4.81293         0.015121      0.016380      0.000958
     -0.18013     -1.04183      5.12405        -0.000123     -0.001993      0.000461
      0.70327     -1.92676      3.79911        -0.003077     -0.004378      0.000270
      1.07692     -2.29111      5.51633        -0.002554     -0.001296     -0.002960
     -1.09942      5.14300      4.81561        -0.000209     -0.000480     -0.000738
     -4.19884     -3.35588      7.81085        -0.000719      0.001390     -0.000431
     -3.33679     -0.84261      7.91664         0.000785      0.000411     -0.000105
     -1.68333      0.12372      9.79044         0.001471     -0.000669     -0.000918
     -1.72128      1.34011      2.46286        -0.000011      0.000125      0.000157
     -1.65897      1.06724      7.30586         0.002374     -0.001211      0.000254
     -0.88638      1.80959      4.88979         0.000531      0.000912      0.003263
     -0.79453      3.51148      6.92430         0.001024     -0.002221     -0.000434
     -0.74456     -1.38999      7.80050         0.010451     -0.000344      0.000452
     -0.51108     -1.06699     11.91221         0.000629     -0.000526     -0.001295
     -4.57496      1.42801      9.90761         0.000689      0.001008     -0.000934
      0.76767     -3.51115      7.72611         0.004585      0.011856     -0.000587
      0.88689      5.51608      6.58286         0.001217     -0.000708     -0.000890
      0.83902      1.15139      2.95212        -0.006399      0.005933     -0.005579
      0.90569     -1.86683      9.83541         0.002352      0.002535     -0.009220
      0.94654      1.48419      6.78482        -0.010672      0.010257      0.019024
      1.57805     -4.92788      9.81838        -0.001390      0.000693      0.001633
      1.91911     -1.13624      7.52886        -0.012268     -0.080775      0.070821
      1.82281     -0.45849      4.84301         0.001617      0.009489      0.036412
     -2.11212      1.00404     12.23492         0.001852      0.000867     -0.000850
     -5.83500     -1.31837      7.22510        -0.000500     -0.000051     -0.001652
     -1.66085      5.96682      7.20229         0.003086     -0.003058     -0.010572
      3.42798      1.19584      3.55220         0.008823      0.006692     -0.005006
      3.75571      0.86751      6.55913        -0.006315     -0.002130      0.014516
      4.56770      3.37787      6.98254        -0.000463      0.000604     -0.000593
     -4.60531     -1.81757      8.16265         0.000102     -0.000423      0.001053
     -1.84811     -0.26502      8.21164        -0.005867      0.002078      0.000513
     -1.84404     -0.32870     11.34848        -0.001595      0.000227      0.001142
     -0.64080      5.02025      6.36263        -0.003159      0.004476      0.003385
     -0.55494      1.95308      6.48741        -0.004087      0.002424     -0.004189
     -0.51264      1.97708      3.32242         0.006897     -0.004115      0.000605
      0.73895     -1.95291      8.22894        -0.022621     -0.023735      0.013606
      0.77401     -1.94861     11.43914        -0.000611     -0.000586      0.005828
      0.93668     -5.00445      8.33226        -0.007324     -0.009601      0.002064
      2.12959      0.28845      3.34159        -0.004840     -0.010284      0.040019
      4.98307      1.87310      6.45833         0.002670      0.000141     -0.001976
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30255026 eV

  ML energy  without entropy=     -320.30255026  ML energy(sigma->0) =     -320.30255026

      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       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


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

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


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


The static configuration has the point symmetry C_1 .


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

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


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


The dynamic configuration has the point symmetry C_1 .


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

 
 KPOINTS: auto k-points                           

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

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.61055   -14.45341   -11.84798    -0.36066    -0.18042     0.10477
  in kB     -27.10308   -28.78150   -23.59321    -0.71820    -0.35928     0.20863
  external pressure =      -26.49 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.49 kB
  Total+kin.   -27.103     -28.781     -23.593      -0.718      -0.359       0.209
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.57925        -0.026737     -0.063879      0.171084
     -4.36816      2.20643      9.09076         0.000435      0.000954     -0.000135
      0.76779     -1.50740      4.81293        -0.014746     -0.016958     -0.000842
     -0.18013     -1.04183      5.12405         0.000382      0.001878     -0.000515
      0.70327     -1.92676      3.79911         0.003340      0.004430     -0.000096
      1.07692     -2.29111      5.51633         0.002779      0.001335      0.002890
     -1.09942      5.14300      4.81561        -0.000285      0.000409      0.000645
     -4.19884     -3.35588      7.81085         0.000985     -0.001190      0.000486
     -3.33679     -0.84261      7.91664        -0.001199      0.000150      0.000370
     -1.68333      0.12372      9.79044        -0.001239      0.000600      0.000905
     -1.72128      1.34011      2.46286         0.000468     -0.000058     -0.000339
     -1.65897      1.06724      7.30586        -0.001769      0.000823     -0.000257
     -0.88638      1.80959      4.88979        -0.001111     -0.000474     -0.003418
     -0.79453      3.51148      6.92430        -0.001437      0.002416      0.000500
     -0.74456     -1.38999      7.80050        -0.011137     -0.000553     -0.000296
     -0.51108     -1.06699     11.91221        -0.000802      0.000155      0.001342
     -4.57496      1.42801      9.90761        -0.000265      0.000091      0.002213
      0.76767     -3.51115      7.72611        -0.004045     -0.011970      0.000292
      0.88689      5.51608      6.58286        -0.001377      0.000516      0.000443
      0.83902      1.15139      2.95212         0.006573     -0.005950      0.006384
      0.90569     -1.86683      9.83541        -0.002705     -0.002911      0.009148
      0.94654      1.48419      6.78482         0.011705     -0.010321     -0.020374
      1.57805     -4.92788      9.81838         0.001482     -0.000712     -0.001712
      1.91911     -1.13624      7.52886         0.010909      0.078143     -0.069716
      1.82281     -0.45849      4.84301        -0.001846     -0.011379     -0.040089
     -2.11212      1.00404     12.23492        -0.001891     -0.001230      0.000916
     -5.83500     -1.31837      7.22510         0.000425     -0.000091      0.001383
     -1.66085      5.96682      7.20229        -0.003106      0.003437      0.010552
      3.42798      1.19584      3.55220        -0.008947     -0.006521      0.005045
      3.75571      0.86751      6.55913         0.005240      0.001199     -0.014297
      4.56770      3.37787      6.98254         0.000500     -0.000795      0.000696
     -4.60531     -1.81757      8.16265        -0.000407      0.000636     -0.001089
     -1.84811     -0.26502      8.21164         0.005766     -0.002352     -0.000450
     -1.84404     -0.32870     11.34848         0.001507     -0.000649     -0.001274
     -0.64080      5.02025      6.36263         0.002775     -0.004534     -0.003682
     -0.55494      1.95308      6.48741         0.004269     -0.002119      0.003835
     -0.51264      1.97708      3.32242        -0.006973      0.004567     -0.000431
      0.73895     -1.95291      8.22894         0.021820      0.023265     -0.013721
      0.77401     -1.94861     11.43914         0.000330      0.000020     -0.005895
      0.93668     -5.00445      8.33226         0.007649      0.009533     -0.002131
      2.12959      0.28845      3.34159         0.005169      0.010616     -0.040338
      4.98307      1.87310      6.45833        -0.002486     -0.000529      0.001968
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30254141 eV

  ML energy  without entropy=     -320.30254141  ML energy(sigma->0) =     -320.30254141

      MLFF:  cpu time      0.0196: real time      0.0432
     LOOP+:  cpu time      0.0196: real time      0.0432
 Finite differences progress:
  Degree of freedom:   3/126
  Displacement:        2/  2
  Total:               6/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


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

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


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


The static configuration has the point symmetry C_1 .


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

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


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


The dynamic configuration has the point symmetry C_1 .


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

 
 KPOINTS: auto k-points                           

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

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.61371   -14.43365   -12.01548    -0.38555    -0.17231     0.09630
  in kB     -27.10937   -28.74214   -23.92677    -0.76775    -0.34313     0.19177
  external pressure =      -26.59 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.59 kB
  Total+kin.   -27.109     -28.742     -23.927      -0.768      -0.343       0.192
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925         0.000549      0.000170     -0.000472
     -4.35816      2.20643      9.09076        -0.043866     -0.146842      0.153192
      0.76779     -1.50740      4.81293         0.000604      0.000259     -0.000072
     -0.18013     -1.04183      5.12405         0.000020     -0.000267     -0.000073
      0.70327     -1.92676      3.79911         0.001169     -0.000953      0.000250
      1.07692     -2.29111      5.51633        -0.000429     -0.000352     -0.000935
     -1.09942      5.14300      4.81561         0.000178     -0.000209      0.000338
     -4.19884     -3.35588      7.81085         0.000484      0.000410     -0.000053
     -3.33679     -0.84261      7.91664         0.000701     -0.000466     -0.000452
     -1.68333      0.12372      9.79044         0.000880     -0.000333      0.000295
     -1.72128      1.34011      2.46286         0.000120      0.000115     -0.000158
     -1.65897      1.06724      7.30586         0.000421     -0.000236     -0.000496
     -0.88638      1.80959      4.88979        -0.000233      0.000161      0.000656
     -0.79453      3.51148      6.92430         0.000591     -0.000082     -0.000014
     -0.74456     -1.38999      7.80050        -0.001003      0.000195      0.000271
     -0.51108     -1.06699     11.91221        -0.000215      0.000300     -0.000271
     -4.57496      1.42801      9.90761         0.042066      0.146901     -0.152387
      0.76767     -3.51115      7.72611         0.000345      0.000156      0.001097
      0.88689      5.51608      6.58286         0.000359      0.000275     -0.000523
      0.83902      1.15139      2.95212        -0.000239      0.000095      0.000907
      0.90569     -1.86683      9.83541        -0.000405     -0.000133     -0.000278
      0.94654      1.48419      6.78482        -0.000408      0.000294     -0.000543
      1.57805     -4.92788      9.81838         0.000145     -0.000024     -0.000189
      1.91911     -1.13624      7.52886        -0.000549      0.000429     -0.000115
      1.82281     -0.45849      4.84301         0.000408      0.000693      0.000650
     -2.11212      1.00404     12.23492         0.000418     -0.000431     -0.000232
     -5.83500     -1.31837      7.22510        -0.000217     -0.000597     -0.000394
     -1.66085      5.96682      7.20229         0.000285      0.000428     -0.000496
      3.42798      1.19584      3.55220         0.000154      0.000218     -0.000227
      3.75571      0.86751      6.55913        -0.000162     -0.000240      0.000064
      4.56770      3.37787      6.98254         0.000042     -0.000078      0.000115
     -4.60531     -1.81757      8.16265        -0.001577     -0.000299      0.000058
     -1.84811     -0.26502      8.21164        -0.001187      0.000089      0.000215
     -1.84404     -0.32870     11.34848         0.000050     -0.001276      0.001495
     -0.64080      5.02025      6.36263        -0.000454      0.001129     -0.000826
     -0.55494      1.95308      6.48741         0.000154      0.000730     -0.000463
     -0.51264      1.97708      3.32242         0.000170      0.000215     -0.000274
      0.73895     -1.95291      8.22894         0.000469     -0.000328      0.000490
      0.77401     -1.94861     11.43914         0.000259     -0.000538     -0.000089
      0.93668     -5.00445      8.33226        -0.000379      0.000082      0.000679
      2.12959      0.28845      3.34159         0.000086      0.000571     -0.000885
      4.98307      1.87310      6.45833         0.000196     -0.000227      0.000149
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30317876 eV

  ML energy  without entropy=     -320.30317876  ML energy(sigma->0) =     -320.30317876

      MLFF:  cpu time      0.0208: real time      0.0250
     LOOP+:  cpu time      0.0208: real time      0.0250
 Finite differences progress:
  Degree of freedom:   4/126
  Displacement:        1/  2
  Total:               7/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


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

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


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


The static configuration has the point symmetry C_1 .


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

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


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


The dynamic configuration has the point symmetry C_1 .


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

 
 KPOINTS: auto k-points                           

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

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.61382   -14.22318   -11.78646    -0.33193    -0.41331     0.03703
  in kB     -27.10958   -28.32303   -23.47072    -0.66098    -0.82304     0.07373
  external pressure =      -26.30 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.30 kB
  Total+kin.   -27.110     -28.323     -23.471      -0.661      -0.823       0.074
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925        -0.000472      0.000248      0.000264
     -4.37816      2.20643      9.09076         0.038954      0.142086     -0.147767
      0.76779     -1.50740      4.81293         0.000035     -0.000590      0.000122
     -0.18013     -1.04183      5.12405         0.000123      0.000127      0.000082
      0.70327     -1.92676      3.79911        -0.000931      0.000992     -0.000236
      1.07692     -2.29111      5.51633         0.000657      0.000351      0.000977
     -1.09942      5.14300      4.81561        -0.000667      0.000107     -0.000447
     -4.19884     -3.35588      7.81085        -0.000225     -0.000191      0.000116
     -3.33679     -0.84261      7.91664        -0.001081      0.001022      0.000688
     -1.68333      0.12372      9.79044        -0.000651      0.000284     -0.000333
     -1.72128      1.34011      2.46286         0.000253     -0.000051     -0.000064
     -1.65897      1.06724      7.30586         0.000225     -0.000099      0.000492
     -0.88638      1.80959      4.88979        -0.000347      0.000288     -0.000725
     -0.79453      3.51148      6.92430        -0.000927      0.000188      0.000055
     -0.74456     -1.38999      7.80050         0.000270     -0.001049     -0.000138
     -0.51108     -1.06699     11.91221         0.000038     -0.000681      0.000324
     -4.57496      1.42801      9.90761        -0.036623     -0.140860      0.148553
      0.76767     -3.51115      7.72611         0.000200     -0.000240     -0.001380
      0.88689      5.51608      6.58286        -0.000483     -0.000496      0.000059
      0.83902      1.15139      2.95212         0.000287     -0.000007     -0.000193
      0.90569     -1.86683      9.83541         0.000032     -0.000262      0.000231
      0.94654      1.48419      6.78482         0.000731      0.000379     -0.000471
      1.57805     -4.92788      9.81838        -0.000098     -0.000024      0.000178
      1.91911     -1.13624      7.52886        -0.000310      0.000183      0.000242
      1.82281     -0.45849      4.84301         0.000126     -0.000918     -0.000623
     -2.11212      1.00404     12.23492        -0.000407      0.000045      0.000339
     -5.83500     -1.31837      7.22510         0.000133      0.000430      0.000119
     -1.66085      5.96682      7.20229        -0.000312     -0.000166      0.000372
      3.42798      1.19584      3.55220        -0.000154      0.000055      0.000258
      3.75571      0.86751      6.55913         0.000429     -0.000090      0.000154
      4.56770      3.37787      6.98254        -0.000019     -0.000193     -0.000022
     -4.60531     -1.81757      8.16265         0.001255      0.000537     -0.000099
     -1.84811     -0.26502      8.21164         0.001061     -0.000394     -0.000121
     -1.84404     -0.32870     11.34848        -0.000165      0.000865     -0.001629
     -0.64080      5.02025      6.36263         0.000023     -0.001059      0.000575
     -0.55494      1.95308      6.48741        -0.000076     -0.000397      0.000067
     -0.51264      1.97708      3.32242        -0.000106      0.000167      0.000444
      0.73895     -1.95291      8.22894        -0.001121      0.000035     -0.000582
      0.77401     -1.94861     11.43914        -0.000532      0.000011     -0.000021
      0.93668     -5.00445      8.33226         0.000616     -0.000184     -0.000783
      2.12959      0.28845      3.34159         0.000167     -0.000354      0.001080
      4.98307      1.87310      6.45833         0.000091     -0.000096     -0.000160
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30319428 eV

  ML energy  without entropy=     -320.30319428  ML energy(sigma->0) =     -320.30319428

      MLFF:  cpu time      0.0281: real time      0.0352
     LOOP+:  cpu time      0.0281: real time      0.0352
 Finite differences progress:
  Degree of freedom:   4/126
  Displacement:        2/  2
  Total:               8/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


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

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


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


The static configuration has the point symmetry C_1 .


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

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


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


The dynamic configuration has the point symmetry C_1 .


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

 
 KPOINTS: auto k-points                           

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

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.66261   -14.78989   -12.38285    -0.44636     0.16544     0.19098
  in kB     -27.20674   -29.45154   -24.65832    -0.88885     0.32944     0.38031
  external pressure =      -27.11 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.11 kB
  Total+kin.   -27.207     -29.452     -24.658      -0.889       0.329       0.380
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925        -0.000701     -0.000105     -0.000909
     -4.36816      2.21643      9.09076        -0.141480     -0.585646      0.582625
      0.76779     -1.50740      4.81293         0.001066     -0.000456     -0.001395
     -0.18013     -1.04183      5.12405         0.000630      0.000146      0.001100
      0.70327     -1.92676      3.79911         0.001525      0.003650      0.001611
      1.07692     -2.29111      5.51633        -0.000485     -0.000015     -0.001149
     -1.09942      5.14300      4.81561        -0.000453     -0.002243      0.001091
     -4.19884     -3.35588      7.81085        -0.000202     -0.000497      0.000238
     -3.33679     -0.84261      7.91664         0.000630      0.002659     -0.000318
     -1.68333      0.12372      9.79044        -0.000118      0.001052     -0.000806
     -1.72128      1.34011      2.46286         0.000162     -0.000061     -0.000257
     -1.65897      1.06724      7.30586        -0.004482      0.002790      0.002364
     -0.88638      1.80959      4.88979        -0.000270      0.000373     -0.000195
     -0.79453      3.51148      6.92430        -0.000642     -0.000668      0.000829
     -0.74456     -1.38999      7.80050         0.000203     -0.001177     -0.000192
     -0.51108     -1.06699     11.91221         0.000196     -0.000189      0.000326
     -4.57496      1.42801      9.90761         0.148958      0.571937     -0.584331
      0.76767     -3.51115      7.72611         0.000774      0.000244      0.001534
      0.88689      5.51608      6.58286         0.000099     -0.000957      0.000257
      0.83902      1.15139      2.95212        -0.000423      0.000190      0.000877
      0.90569     -1.86683      9.83541        -0.000317     -0.000467     -0.000392
      0.94654      1.48419      6.78482         0.000770      0.000047     -0.000723
      1.57805     -4.92788      9.81838         0.000021      0.000060      0.000149
      1.91911     -1.13624      7.52886         0.000042      0.000451     -0.000196
      1.82281     -0.45849      4.84301         0.000742      0.001094      0.001389
     -2.11212      1.00404     12.23492         0.000413      0.000105      0.001004
     -5.83500     -1.31837      7.22510        -0.001486     -0.001155     -0.001275
     -1.66085      5.96682      7.20229         0.000083      0.000196      0.000086
      3.42798      1.19584      3.55220        -0.000064      0.000312      0.000362
      3.75571      0.86751      6.55913        -0.000165     -0.000170      0.000046
      4.56770      3.37787      6.98254        -0.000153     -0.000530     -0.000009
     -4.60531     -1.81757      8.16265         0.000431      0.002828      0.000853
     -1.84811     -0.26502      8.21164        -0.004275      0.001735      0.001613
     -1.84404     -0.32870     11.34848        -0.001419      0.001095     -0.002005
     -0.64080      5.02025      6.36263         0.000091      0.003009     -0.002281
     -0.55494      1.95308      6.48741         0.000562     -0.000425     -0.000539
     -0.51264      1.97708      3.32242         0.000009      0.000341      0.000320
      0.73895     -1.95291      8.22894        -0.000798      0.000805      0.001202
      0.77401     -1.94861     11.43914         0.000259      0.000074      0.000352
      0.93668     -5.00445      8.33226        -0.000337     -0.000541     -0.002067
      2.12959      0.28845      3.34159         0.000291      0.000241     -0.000964
      4.98307      1.87310      6.45833         0.000313     -0.000131     -0.000221
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30045748 eV

  ML energy  without entropy=     -320.30045748  ML energy(sigma->0) =     -320.30045748

      MLFF:  cpu time      0.0306: real time      0.0353
     LOOP+:  cpu time      0.0306: real time      0.0353
 Finite differences progress:
  Degree of freedom:   5/126
  Displacement:        1/  2
  Total:               9/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


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

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


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


The static configuration has the point symmetry C_1 .


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

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


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


The dynamic configuration has the point symmetry C_1 .


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

 
 KPOINTS: auto k-points                           

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

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.56263   -13.86943   -11.39754    -0.26548    -0.76313    -0.06779
  in kB     -27.00765   -27.61860   -22.69625    -0.52865    -1.51965    -0.13499
  external pressure =      -25.77 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -25.77 kB
  Total+kin.   -27.008     -27.619     -22.696      -0.529      -1.520      -0.135
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925         0.000766      0.000524      0.000696
     -4.36816      2.19643      9.09076         0.147410      0.595057     -0.606907
      0.76779     -1.50740      4.81293        -0.000421      0.000081      0.001348
     -0.18013     -1.04183      5.12405        -0.000445     -0.000719     -0.001232
      0.70327     -1.92676      3.79911        -0.001032     -0.002971     -0.001490
      1.07692     -2.29111      5.51633         0.000778      0.000166      0.001232
     -1.09942      5.14300      4.81561        -0.000006      0.002215     -0.001207
     -4.19884     -3.35588      7.81085         0.000478      0.000730     -0.000192
     -3.33679     -0.84261      7.91664        -0.000925     -0.002278      0.000487
     -1.68333      0.12372      9.79044         0.000419     -0.001138      0.000777
     -1.72128      1.34011      2.46286         0.000228      0.000111      0.000037
     -1.65897      1.06724      7.30586         0.005262     -0.003156     -0.002463
     -0.88638      1.80959      4.88979        -0.000319      0.000066      0.000132
     -0.79453      3.51148      6.92430         0.000140      0.000739     -0.000695
     -0.74456     -1.38999      7.80050        -0.000964      0.000293      0.000296
     -0.51108     -1.06699     11.91221        -0.000367     -0.000163     -0.000277
     -4.57496      1.42801      9.90761        -0.154952     -0.580136      0.610953
      0.76767     -3.51115      7.72611        -0.000244     -0.000342     -0.002002
      0.88689      5.51608      6.58286        -0.000261      0.000750     -0.000736
      0.83902      1.15139      2.95212         0.000461     -0.000111     -0.000150
      0.90569     -1.86683      9.83541        -0.000059      0.000084      0.000339
      0.94654      1.48419      6.78482        -0.000476      0.000613     -0.000283
      1.57805     -4.92788      9.81838         0.000046     -0.000105     -0.000186
      1.91911     -1.13624      7.52886        -0.000900      0.000133      0.000314
      1.82281     -0.45849      4.84301        -0.000218     -0.001339     -0.001362
     -2.11212      1.00404     12.23492        -0.000431     -0.000442     -0.000991
     -5.83500     -1.31837      7.22510         0.001459      0.001045      0.001021
     -1.66085      5.96682      7.20229        -0.000141      0.000008     -0.000194
      3.42798      1.19584      3.55220         0.000057     -0.000047     -0.000339
      3.75571      0.86751      6.55913         0.000434     -0.000169      0.000170
      4.56770      3.37787      6.98254         0.000182      0.000275      0.000115
     -4.60531     -1.81757      8.16265        -0.000739     -0.002469     -0.000861
     -1.84811     -0.26502      8.21164         0.004379     -0.002223     -0.001571
     -1.84404     -0.32870     11.34848         0.001224     -0.001438      0.001807
     -0.64080      5.02025      6.36263        -0.000482     -0.002928      0.002028
     -0.55494      1.95308      6.48741        -0.000479      0.000749      0.000134
     -0.51264      1.97708      3.32242         0.000046      0.000031     -0.000133
      0.73895     -1.95291      8.22894         0.000126     -0.001171     -0.001367
      0.77401     -1.94861     11.43914        -0.000542     -0.000609     -0.000467
      0.93668     -5.00445      8.33226         0.000533      0.000432      0.001878
      2.12959      0.28845      3.34159         0.000005      0.000047      0.001128
      4.98307      1.87310      6.45833        -0.000031     -0.000196      0.000212
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30042405 eV

  ML energy  without entropy=     -320.30042405  ML energy(sigma->0) =     -320.30042405

      MLFF:  cpu time      0.0251: real time      0.0254
     LOOP+:  cpu time      0.0251: real time      0.0254
 Finite differences progress:
  Degree of freedom:   5/126
  Displacement:        2/  2
  Total:              10/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


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

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


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


The static configuration has the point symmetry C_1 .


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

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


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


The dynamic configuration has the point symmetry C_1 .


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

 
 KPOINTS: auto k-points                           

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

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.57148   -13.85658   -11.40004    -0.24926    -0.78269    -0.06563
  in kB     -27.02528   -27.59301   -22.70123    -0.49636    -1.55859    -0.13068
  external pressure =      -25.77 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -25.77 kB
  Total+kin.   -27.025     -27.593     -22.701      -0.496      -1.559      -0.131
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925         0.000170      0.001135      0.000219
     -4.36816      2.20643      9.10076         0.154219      0.608095     -0.624433
      0.76779     -1.50740      4.81293         0.001252      0.002327      0.000284
     -0.18013     -1.04183      5.12405         0.000113     -0.000621      0.000114
      0.70327     -1.92676      3.79911        -0.000893     -0.001829      0.001115
      1.07692     -2.29111      5.51633        -0.000150     -0.000344     -0.001145
     -1.09942      5.14300      4.81561        -0.000372      0.000964      0.000203
     -4.19884     -3.35588      7.81085         0.000164      0.000171     -0.000025
     -3.33679     -0.84261      7.91664        -0.000241     -0.000675      0.000908
     -1.68333      0.12372      9.79044         0.000028     -0.000155      0.000775
     -1.72128      1.34011      2.46286         0.000200      0.000019      0.000020
     -1.65897      1.06724      7.30586         0.003730     -0.002448     -0.001790
     -0.88638      1.80959      4.88979        -0.000503      0.000338     -0.000130
     -0.79453      3.51148      6.92430        -0.000370      0.000635     -0.000176
     -0.74456     -1.38999      7.80050        -0.000224     -0.000830     -0.000225
     -0.51108     -1.06699     11.91221        -0.000304      0.000421      0.000070
     -4.57496      1.42801      9.90761        -0.159354     -0.601658      0.623807
      0.76767     -3.51115      7.72611        -0.000217     -0.001713     -0.001443
      0.88689      5.51608      6.58286        -0.000212      0.000666     -0.000264
      0.83902      1.15139      2.95212         0.000791     -0.000394     -0.000470
      0.90569     -1.86683      9.83541        -0.000148     -0.000317     -0.000387
      0.94654      1.48419      6.78482         0.000344     -0.000067     -0.000467
      1.57805     -4.92788      9.81838        -0.000056     -0.000025     -0.000460
      1.91911     -1.13624      7.52886        -0.000244      0.000184      0.000023
      1.82281     -0.45849      4.84301         0.000652      0.000592      0.000022
     -2.11212      1.00404     12.23492        -0.000761      0.000384     -0.000740
     -5.83500     -1.31837      7.22510         0.000310      0.000761      0.000652
     -1.66085      5.96682      7.20229        -0.000088      0.000565     -0.000354
      3.42798      1.19584      3.55220         0.000317      0.000384     -0.000762
      3.75571      0.86751      6.55913         0.000079     -0.000274      0.000027
      4.56770      3.37787      6.98254        -0.000001     -0.000322      0.000004
     -4.60531     -1.81757      8.16265        -0.000073      0.000723     -0.000957
     -1.84811     -0.26502      8.21164         0.001975     -0.001452     -0.002029
     -1.84404     -0.32870     11.34848         0.000978     -0.001742     -0.000133
     -0.64080      5.02025      6.36263        -0.000671     -0.002289      0.000822
     -0.55494      1.95308      6.48741        -0.000384     -0.000034      0.000416
     -0.51264      1.97708      3.32242        -0.000300      0.000328      0.000356
      0.73895     -1.95291      8.22894        -0.000558      0.000103     -0.000277
      0.77401     -1.94861     11.43914         0.000682     -0.000119      0.000474
      0.93668     -5.00445      8.33226         0.001227     -0.000036      0.003329
      2.12959      0.28845      3.34159        -0.000914     -0.001346      0.002398
      4.98307      1.87310      6.45833        -0.000193     -0.000105      0.000629
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30028088 eV

  ML energy  without entropy=     -320.30028088  ML energy(sigma->0) =     -320.30028088

      MLFF:  cpu time      0.0201: real time      0.0327
     LOOP+:  cpu time      0.0201: real time      0.0327
 Finite differences progress:
  Degree of freedom:   6/126
  Displacement:        1/  2
  Total:              11/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


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

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


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


The static configuration has the point symmetry C_1 .


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

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


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


The dynamic configuration has the point symmetry C_1 .


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

 
 KPOINTS: auto k-points                           

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

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.65472   -14.78103   -12.40410    -0.45984     0.18357     0.19144
  in kB     -27.19103   -29.43389   -24.70064    -0.91569     0.36556     0.38123
  external pressure =      -27.11 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.11 kB
  Total+kin.   -27.191     -29.434     -24.701      -0.916       0.366       0.381
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925        -0.000101     -0.000708     -0.000418
     -4.36816      2.20643      9.08076        -0.146803     -0.581467      0.613181
      0.76779     -1.50740      4.81293        -0.000649     -0.002767     -0.000259
     -0.18013     -1.04183      5.12405         0.000031      0.000200     -0.000152
      0.70327     -1.92676      3.79911         0.001120      0.001825     -0.001005
      1.07692     -2.29111      5.51633         0.000307      0.000259      0.001137
     -1.09942      5.14300      4.81561        -0.000108     -0.001054     -0.000294
     -4.19884     -3.35588      7.81085         0.000099      0.000057      0.000084
     -3.33679     -0.84261      7.91664        -0.000053      0.001142     -0.000807
     -1.68333      0.12372      9.79044         0.000375      0.000003     -0.000799
     -1.72128      1.34011      2.46286         0.000201      0.000027     -0.000244
     -1.65897      1.06724      7.30586        -0.003054      0.002077      0.001720
     -0.88638      1.80959      4.88979        -0.000087      0.000095      0.000069
     -0.79453      3.51148      6.92430        -0.000103     -0.000545      0.000295
     -0.74456     -1.38999      7.80050        -0.000513     -0.000051      0.000322
     -0.51108     -1.06699     11.91221         0.000130     -0.000778     -0.000018
     -4.57496      1.42801      9.90761         0.152680      0.576911     -0.609987
      0.76767     -3.51115      7.72611         0.000767      0.001617      0.001048
      0.88689      5.51608      6.58286         0.000046     -0.000861     -0.000217
      0.83902      1.15139      2.95212        -0.000755      0.000462      0.001198
      0.90569     -1.86683      9.83541        -0.000227     -0.000070      0.000327
      0.94654      1.48419      6.78482        -0.000037      0.000726     -0.000547
      1.57805     -4.92788      9.81838         0.000122     -0.000020      0.000421
      1.91911     -1.13624      7.52886        -0.000603      0.000412      0.000100
      1.82281     -0.45849      4.84301        -0.000139     -0.000878     -0.000034
     -2.11212      1.00404     12.23492         0.000727     -0.000713      0.000753
     -5.83500     -1.31837      7.22510        -0.000368     -0.000895     -0.000930
     -1.66085      5.96682      7.20229         0.000056     -0.000311      0.000217
      3.42798      1.19584      3.55220        -0.000315     -0.000111      0.000750
      3.75571      0.86751      6.55913         0.000192     -0.000063      0.000183
      4.56770      3.37787      6.98254         0.000034      0.000064      0.000096
     -4.60531     -1.81757      8.16265        -0.000241     -0.000373      0.000984
     -1.84811     -0.26502      8.21164        -0.002066      0.001094      0.002142
     -1.84404     -0.32870     11.34848        -0.001225      0.001444     -0.000120
     -0.64080      5.02025      6.36263         0.000280      0.002483     -0.001150
     -0.55494      1.95308      6.48741         0.000448      0.000362     -0.000805
     -0.51264      1.97708      3.32242         0.000362      0.000059     -0.000184
      0.73895     -1.95291      8.22894        -0.000158     -0.000515      0.000000
      0.77401     -1.94861     11.43914        -0.000981     -0.000445     -0.000601
      0.93668     -5.00445      8.33226        -0.001046     -0.000064     -0.003605
      2.12959      0.28845      3.34159         0.001186      0.001590     -0.002218
      4.98307      1.87310      6.45833         0.000473     -0.000220     -0.000633
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30031581 eV

  ML energy  without entropy=     -320.30031581  ML energy(sigma->0) =     -320.30031581

      MLFF:  cpu time      0.0200: real time      0.0336
     LOOP+:  cpu time      0.0200: real time      0.0336
 Finite differences progress:
  Degree of freedom:   6/126
  Displacement:        2/  2
  Total:              12/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


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

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


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


The static configuration has the point symmetry C_1 .


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

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


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


The dynamic configuration has the point symmetry C_1 .


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

 
 KPOINTS: auto k-points                           

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

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.68947   -14.26707   -11.86818    -0.20713    -0.36801     0.12595
  in kB     -27.26024   -28.41042   -23.63345    -0.41247    -0.73284     0.25080
  external pressure =      -26.43 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.43 kB
  Total+kin.   -27.260     -28.410     -23.633      -0.412      -0.733       0.251
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925         0.002878      0.005600      0.014744
     -4.36816      2.20643      9.09076         0.000372      0.000931      0.001145
      0.77779     -1.50740      4.81293        -0.441842      0.089772      0.000783
     -0.18013     -1.04183      5.12405         0.219293     -0.103200     -0.059734
      0.70327     -1.92676      3.79911         0.043961      0.002195      0.014923
      1.07692     -2.29111      5.51633         0.067247     -0.052802      0.044853
     -1.09942      5.14300      4.81561        -0.000448      0.000387      0.001541
     -4.19884     -3.35588      7.81085         0.000748     -0.000700      0.000233
     -3.33679     -0.84261      7.91664         0.000127     -0.000069      0.000209
     -1.68333      0.12372      9.79044         0.000167     -0.000270      0.000753
     -1.72128      1.34011      2.46286         0.000038     -0.000101     -0.000448
     -1.65897      1.06724      7.30586         0.000812      0.000523      0.000405
     -0.88638      1.80959      4.88979         0.001134      0.001153     -0.000197
     -0.79453      3.51148      6.92430         0.000238      0.001096      0.000004
     -0.74456     -1.38999      7.80050         0.000226     -0.000639      0.001212
     -0.51108     -1.06699     11.91221        -0.000435     -0.000053      0.000063
     -4.57496      1.42801      9.90761        -0.000012      0.000750      0.000638
      0.76767     -3.51115      7.72611        -0.000549     -0.001071      0.000585
      0.88689      5.51608      6.58286        -0.001309      0.000234      0.000346
      0.83902      1.15139      2.95212         0.005216     -0.003600      0.004270
      0.90569     -1.86683      9.83541         0.000192      0.000114     -0.000255
      0.94654      1.48419      6.78482         0.003457     -0.000196     -0.002253
      1.57805     -4.92788      9.81838        -0.001516     -0.000948     -0.000272
      1.91911     -1.13624      7.52886         0.002455      0.003347     -0.002046
      1.82281     -0.45849      4.84301         0.098124      0.045417      0.000377
     -2.11212      1.00404     12.23492        -0.001131     -0.000765      0.000801
     -5.83500     -1.31837      7.22510        -0.000450     -0.000068     -0.000118
     -1.66085      5.96682      7.20229         0.001448      0.004958      0.002666
      3.42798      1.19584      3.55220        -0.005869     -0.003639      0.002701
      3.75571      0.86751      6.55913        -0.002586     -0.001259     -0.001391
      4.56770      3.37787      6.98254        -0.000762     -0.001067     -0.000344
     -4.60531     -1.81757      8.16265         0.000509      0.000295     -0.000721
     -1.84811     -0.26502      8.21164        -0.000639     -0.000617     -0.000563
     -1.84404     -0.32870     11.34848         0.000928     -0.000195     -0.000891
     -0.64080      5.02025      6.36263         0.001413     -0.002260     -0.002147
     -0.55494      1.95308      6.48741        -0.003128     -0.000985     -0.001067
     -0.51264      1.97708      3.32242        -0.004837      0.002506      0.000198
      0.73895     -1.95291      8.22894        -0.003126     -0.001296      0.001387
      0.77401     -1.94861     11.43914         0.000074     -0.000184     -0.000100
      0.93668     -5.00445      8.33226         0.005333      0.003205     -0.000888
      2.12959      0.28845      3.34159         0.008335      0.011445     -0.022454
      4.98307      1.87310      6.45833         0.003914      0.002055      0.001051
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30117807 eV

  ML energy  without entropy=     -320.30117807  ML energy(sigma->0) =     -320.30117807

      MLFF:  cpu time      0.0214: real time      0.0218
     LOOP+:  cpu time      0.0214: real time      0.0218
 Finite differences progress:
  Degree of freedom:   7/126
  Displacement:        1/  2
  Total:              13/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


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

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


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


The static configuration has the point symmetry C_1 .


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

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


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


The dynamic configuration has the point symmetry C_1 .


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

 
 KPOINTS: auto k-points                           

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

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.53272   -14.38045   -11.93060    -0.50762    -0.21998    -0.00069
  in kB     -26.94810   -28.63620   -23.75774    -1.01084    -0.43805    -0.00137
  external pressure =      -26.45 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.45 kB
  Total+kin.   -26.948     -28.636     -23.758      -1.011      -0.438      -0.001
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925        -0.002768     -0.005111     -0.015125
     -4.36816      2.20643      9.09076        -0.000197     -0.000555     -0.000755
      0.75779     -1.50740      4.81293         0.451864     -0.102906     -0.007625
     -0.18013     -1.04183      5.12405        -0.229943      0.110374      0.064458
      0.70327     -1.92676      3.79911        -0.043888     -0.001078     -0.012980
      1.07692     -2.29111      5.51633        -0.068408      0.053476     -0.044705
     -1.09942      5.14300      4.81561        -0.000036     -0.000477     -0.001655
     -4.19884     -3.35588      7.81085        -0.000502      0.000923     -0.000167
     -3.33679     -0.84261      7.91664        -0.000543      0.000634      0.000058
     -1.68333      0.12372      9.79044         0.000048      0.000207     -0.000756
     -1.72128      1.34011      2.46286         0.000337      0.000154      0.000230
     -1.65897      1.06724      7.30586        -0.000119     -0.000910     -0.000448
     -0.88638      1.80959      4.88979        -0.001682     -0.000744      0.000113
     -0.79453      3.51148      6.92430        -0.000619     -0.000969      0.000061
     -0.74456     -1.38999      7.80050        -0.000887     -0.000233     -0.001168
     -0.51108     -1.06699     11.91221         0.000256     -0.000327     -0.000011
     -4.57496      1.42801      9.90761         0.000455      0.000402      0.000617
      0.76767     -3.51115      7.72611         0.001105      0.000986     -0.000889
      0.88689      5.51608      6.58286         0.001182     -0.000456     -0.000813
      0.83902      1.15139      2.95212        -0.005231      0.003758     -0.003639
      0.90569     -1.86683      9.83541        -0.000556     -0.000515      0.000213
      0.94654      1.48419      6.78482        -0.003200      0.000908      0.001278
      1.57805     -4.92788      9.81838         0.001573      0.000901      0.000263
      1.91911     -1.13624      7.52886        -0.003302     -0.002766      0.002283
      1.82281     -0.45849      4.84301        -0.095084     -0.042321     -0.000238
     -2.11212      1.00404     12.23492         0.001116      0.000396     -0.000732
     -5.83500     -1.31837      7.22510         0.000378     -0.000081     -0.000145
     -1.66085      5.96682      7.20229        -0.001335     -0.004626     -0.003067
      3.42798      1.19584      3.55220         0.005983      0.004033     -0.002786
      3.75571      0.86751      6.55913         0.002962      0.001002      0.001706
      4.56770      3.37787      6.98254         0.000780      0.000791      0.000434
     -4.60531     -1.81757      8.16265        -0.000818     -0.000071      0.000668
     -1.84811     -0.26502      8.21164         0.000539      0.000308      0.000655
     -1.84404     -0.32870     11.34848        -0.001005     -0.000222      0.000747
     -0.64080      5.02025      6.36263        -0.001894      0.002328      0.001989
     -0.55494      1.95308      6.48741         0.003240      0.001302      0.000672
     -0.51264      1.97708      3.32242         0.004971     -0.002174     -0.000022
      0.73895     -1.95291      8.22894         0.002469      0.001021     -0.001575
      0.77401     -1.94861     11.43914        -0.000347     -0.000334     -0.000013
      0.93668     -5.00445      8.33226        -0.005146     -0.003333      0.000817
      2.12959      0.28845      3.34159        -0.008089     -0.011291      0.023120
      4.98307      1.87310      6.45833        -0.003660     -0.002407     -0.001068
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30114033 eV

  ML energy  without entropy=     -320.30114033  ML energy(sigma->0) =     -320.30114033

      MLFF:  cpu time      0.0195: real time      0.0267
     LOOP+:  cpu time      0.0195: real time      0.0267
 Finite differences progress:
  Degree of freedom:   7/126
  Displacement:        2/  2
  Total:              14/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


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

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


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


The static configuration has the point symmetry C_1 .


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

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


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


The dynamic configuration has the point symmetry C_1 .


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

 
 KPOINTS: auto k-points                           

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

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.47226   -14.33990   -12.02613    -0.28235    -0.22679    -0.01625
  in kB     -26.82769   -28.55546   -23.94798    -0.56225    -0.45162    -0.03236
  external pressure =      -26.44 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.44 kB
  Total+kin.   -26.828     -28.555     -23.948      -0.562      -0.452      -0.032
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925         0.004883      0.005679      0.016522
     -4.36816      2.20643      9.09076         0.000510     -0.000062      0.002716
      0.76779     -1.49740      4.81293         0.093723     -0.455740     -0.001868
     -0.18013     -1.04183      5.12405        -0.095295      0.097437      0.032966
      0.70327     -1.92676      3.79911         0.000681      0.077170      0.088977
      1.07692     -2.29111      5.51633        -0.063300      0.164857     -0.117819
     -1.09942      5.14300      4.81561        -0.000464      0.000139      0.001036
     -4.19884     -3.35588      7.81085         0.000782     -0.001680      0.000413
     -3.33679     -0.84261      7.91664        -0.000576     -0.000116      0.000294
     -1.68333      0.12372      9.79044         0.000158     -0.000396      0.000043
     -1.72128      1.34011      2.46286         0.000577     -0.000075     -0.000057
     -1.65897      1.06724      7.30586         0.001445      0.000221     -0.000501
     -0.88638      1.80959      4.88979         0.000733      0.000577     -0.000340
     -0.79453      3.51148      6.92430         0.000818      0.000033     -0.000385
     -0.74456     -1.38999      7.80050        -0.001117      0.000489      0.000654
     -0.51108     -1.06699     11.91221        -0.000002     -0.000421      0.000147
     -4.57496      1.42801      9.90761         0.001093      0.002810     -0.001285
      0.76767     -3.51115      7.72611         0.000019     -0.002305      0.002875
      0.88689      5.51608      6.58286        -0.001303     -0.000023      0.000329
      0.83902      1.15139      2.95212         0.004631     -0.003250      0.003737
      0.90569     -1.86683      9.83541        -0.000037      0.000166     -0.000556
      0.94654      1.48419      6.78482         0.002536     -0.001379     -0.001925
      1.57805     -4.92788      9.81838        -0.001591     -0.001105      0.000779
      1.91911     -1.13624      7.52886         0.003476      0.004701      0.000971
      1.82281     -0.45849      4.84301         0.045625      0.095581     -0.001033
     -2.11212      1.00404     12.23492        -0.001867      0.000050      0.000811
     -5.83500     -1.31837      7.22510         0.000114     -0.000185     -0.000105
     -1.66085      5.96682      7.20229         0.001686      0.003347      0.003953
      3.42798      1.19584      3.55220        -0.005469     -0.004239      0.002198
      3.75571      0.86751      6.55913        -0.002421     -0.002103     -0.001681
      4.56770      3.37787      6.98254        -0.000592     -0.001755     -0.000136
     -4.60531     -1.81757      8.16265        -0.000182      0.001040      0.000112
     -1.84811     -0.26502      8.21164        -0.000251     -0.000065      0.000815
     -1.84404     -0.32870     11.34848         0.000298      0.000739     -0.000599
     -0.64080      5.02025      6.36263         0.001896     -0.002569     -0.002861
     -0.55494      1.95308      6.48741        -0.003173      0.000998      0.001117
     -0.51264      1.97708      3.32242        -0.003778      0.001858      0.000231
      0.73895     -1.95291      8.22894        -0.001709     -0.001425     -0.003741
      0.77401     -1.94861     11.43914        -0.000207      0.000046     -0.000341
      0.93668     -5.00445      8.33226         0.006591      0.002837     -0.001155
      2.12959      0.28845      3.34159         0.008632      0.015387     -0.024809
      4.98307      1.87310      6.45833         0.002426      0.002733     -0.000500
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30111176 eV

  ML energy  without entropy=     -320.30111176  ML energy(sigma->0) =     -320.30111176

      MLFF:  cpu time      0.0197: real time      0.0319
     LOOP+:  cpu time      0.0197: real time      0.0319
 Finite differences progress:
  Degree of freedom:   8/126
  Displacement:        1/  2
  Total:              15/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


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

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


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


The static configuration has the point symmetry C_1 .


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

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


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


The dynamic configuration has the point symmetry C_1 .


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

 
 KPOINTS: auto k-points                           

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

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.74808   -14.31642   -11.76545    -0.42876    -0.36708     0.14768
  in kB     -27.37695   -28.50869   -23.42888    -0.85380    -0.73098     0.29408
  external pressure =      -26.44 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.44 kB
  Total+kin.   -27.377     -28.509     -23.429      -0.854      -0.731       0.294
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925        -0.004651     -0.005165     -0.016819
     -4.36816      2.20643      9.09076        -0.000337      0.000480     -0.002379
      0.76779     -1.51740      4.81293        -0.098890      0.457889     -0.004783
     -0.18013     -1.04183      5.12405         0.094371     -0.098362     -0.032231
      0.70327     -1.92676      3.79911        -0.000347     -0.076818     -0.090290
      1.07692     -2.29111      5.51633         0.066858     -0.170117      0.124906
     -1.09942      5.14300      4.81561        -0.000024     -0.000231     -0.001149
     -4.19884     -3.35588      7.81085        -0.000536      0.001900     -0.000346
     -3.33679     -0.84261      7.91664         0.000161      0.000679     -0.000026
     -1.68333      0.12372      9.79044         0.000058      0.000333     -0.000046
     -1.72128      1.34011      2.46286        -0.000205      0.000138     -0.000164
     -1.65897      1.06724      7.30586        -0.000760     -0.000601      0.000467
     -0.88638      1.80959      4.88979        -0.001350     -0.000093      0.000256
     -0.79453      3.51148      6.92430        -0.001204      0.000094      0.000471
     -0.74456     -1.38999      7.80050         0.000439     -0.001383     -0.000570
     -0.51108     -1.06699     11.91221        -0.000177      0.000045     -0.000096
     -4.57496      1.42801      9.90761        -0.000661     -0.001695      0.002598
      0.76767     -3.51115      7.72611         0.000545      0.002266     -0.003213
      0.88689      5.51608      6.58286         0.001180     -0.000201     -0.000791
      0.83902      1.15139      2.95212        -0.004639      0.003366     -0.003103
      0.90569     -1.86683      9.83541        -0.000331     -0.000567      0.000523
      0.94654      1.48419      6.78482        -0.002272      0.002073      0.000959
      1.57805     -4.92788      9.81838         0.001645      0.001056     -0.000788
      1.91911     -1.13624      7.52886        -0.004345     -0.004186     -0.000747
      1.82281     -0.45849      4.84301        -0.042391     -0.092806      0.001167
     -2.11212      1.00404     12.23492         0.001855     -0.000430     -0.000733
     -5.83500     -1.31837      7.22510        -0.000189      0.000033     -0.000160
     -1.66085      5.96682      7.20229        -0.001601     -0.003074     -0.004292
      3.42798      1.19584      3.55220         0.005622      0.004637     -0.002290
      3.75571      0.86751      6.55913         0.002822      0.001837      0.001999
      4.56770      3.37787      6.98254         0.000610      0.001482      0.000225
     -4.60531     -1.81757      8.16265        -0.000126     -0.000807     -0.000168
     -1.84811     -0.26502      8.21164         0.000166     -0.000252     -0.000748
     -1.84404     -0.32870     11.34848        -0.000393     -0.001153      0.000463
     -0.64080      5.02025      6.36263        -0.002380      0.002651      0.002684
     -0.55494      1.95308      6.48741         0.003332     -0.000787     -0.001553
     -0.51264      1.97708      3.32242         0.003958     -0.001591     -0.000029
      0.73895     -1.95291      8.22894         0.001055      0.001186      0.003617
      0.77401     -1.94861     11.43914        -0.000063     -0.000564      0.000227
      0.93668     -5.00445      8.33226        -0.006399     -0.002953      0.001076
      2.12959      0.28845      3.34159        -0.008224     -0.015228      0.025398
      4.98307      1.87310      6.45833        -0.002183     -0.003082      0.000475
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30110660 eV

  ML energy  without entropy=     -320.30110660  ML energy(sigma->0) =     -320.30110660

      MLFF:  cpu time      0.0200: real time      0.0333
     LOOP+:  cpu time      0.0200: real time      0.0333
 Finite differences progress:
  Degree of freedom:   8/126
  Displacement:        2/  2
  Total:              16/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


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

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


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


The static configuration has the point symmetry C_1 .


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

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


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


The dynamic configuration has the point symmetry C_1 .


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

 
 KPOINTS: auto k-points                           

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

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.54041   -14.26103   -12.01601    -0.43464    -0.39853     0.11960
  in kB     -26.96341   -28.39839   -23.92783    -0.86550    -0.79360     0.23816
  external pressure =      -26.43 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.43 kB
  Total+kin.   -26.963     -28.398     -23.928      -0.866      -0.794       0.238
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925         0.006443      0.006447      0.000783
     -4.36816      2.20643      9.09076        -0.000013     -0.001186      0.000449
      0.76779     -1.50740      4.82293         0.003981      0.008751     -0.562742
     -0.18013     -1.04183      5.12405        -0.059214      0.033028      0.066845
      0.70327     -1.92676      3.79911         0.001869      0.076109      0.256440
      1.07692     -2.29111      5.51633         0.055128     -0.113810      0.151238
     -1.09942      5.14300      4.81561        -0.000146     -0.000320     -0.000781
     -4.19884     -3.35588      7.81085        -0.000185      0.001033     -0.000090
     -3.33679     -0.84261      7.91664         0.000272      0.000585      0.000198
     -1.68333      0.12372      9.79044         0.000552     -0.000485     -0.000893
     -1.72128      1.34011      2.46286        -0.000784     -0.000141     -0.000142
     -1.65897      1.06724      7.30586         0.000412     -0.000510      0.000387
     -0.88638      1.80959      4.88979         0.000172     -0.000873      0.000779
     -0.79453      3.51148      6.92430         0.000385     -0.001517      0.000005
     -0.74456     -1.38999      7.80050        -0.000443     -0.001220      0.003417
     -0.51108     -1.06699     11.91221         0.000237     -0.000231     -0.000697
     -4.57496      1.42801      9.90761         0.000405      0.001149      0.000013
      0.76767     -3.51115      7.72611         0.000523      0.001604     -0.000042
      0.88689      5.51608      6.58286         0.001027      0.000209     -0.000298
      0.83902      1.15139      2.95212        -0.000875      0.000529      0.001595
      0.90569     -1.86683      9.83541         0.000056      0.000322     -0.001795
      0.94654      1.48419      6.78482         0.001076      0.000180     -0.000491
      1.57805     -4.92788      9.81838        -0.000435      0.000503     -0.000274
      1.91911     -1.13624      7.52886         0.003710      0.003128      0.002643
      1.82281     -0.45849      4.84301         0.003203      0.002249      0.072550
     -2.11212      1.00404     12.23492         0.000919     -0.000126      0.000113
     -5.83500     -1.31837      7.22510        -0.000149     -0.000190     -0.000809
     -1.66085      5.96682      7.20229        -0.000499     -0.000738      0.001097
      3.42798      1.19584      3.55220        -0.000319     -0.001243      0.002622
      3.75571      0.86751      6.55913         0.001205      0.000930      0.001667
      4.56770      3.37787      6.98254        -0.000535     -0.000495     -0.000544
     -4.60531     -1.81757      8.16265        -0.000850     -0.000275      0.000778
     -1.84811     -0.26502      8.21164        -0.001594      0.001586      0.000269
     -1.84404     -0.32870     11.34848        -0.000929     -0.000984      0.000473
     -0.64080      5.02025      6.36263        -0.001429      0.000696      0.000652
     -0.55494      1.95308      6.48741        -0.001517      0.001510     -0.001313
     -0.51264      1.97708      3.32242         0.001730     -0.000525     -0.001051
      0.73895     -1.95291      8.22894        -0.002543     -0.001250      0.002987
      0.77401     -1.94861     11.43914        -0.000158     -0.000250      0.002352
      0.93668     -5.00445      8.33226        -0.002561     -0.002836     -0.000408
      2.12959      0.28845      3.34159        -0.010625     -0.011789      0.001556
      4.98307      1.87310      6.45833         0.002497      0.000448      0.000464
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30056795 eV

  ML energy  without entropy=     -320.30056795  ML energy(sigma->0) =     -320.30056795

      MLFF:  cpu time      0.0206: real time      0.0232
     LOOP+:  cpu time      0.0206: real time      0.0232
 Finite differences progress:
  Degree of freedom:   9/126
  Displacement:        1/  2
  Total:              17/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


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

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


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


The static configuration has the point symmetry C_1 .


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

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


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


The dynamic configuration has the point symmetry C_1 .


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

 
 KPOINTS: auto k-points                           

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

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.68567   -14.38715   -11.77821    -0.28054    -0.18828     0.01223
  in kB     -27.25267   -28.64954   -23.45429    -0.55865    -0.37493     0.02436
  external pressure =      -26.45 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.45 kB
  Total+kin.   -27.253     -28.650     -23.454      -0.559      -0.375       0.024
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925        -0.006165     -0.005775     -0.001016
     -4.36816      2.20643      9.09076         0.000181      0.001557     -0.000094
      0.76779     -1.50740      4.80293        -0.004279      0.006004      0.577225
     -0.18013     -1.04183      5.12405         0.059398     -0.033719     -0.068289
      0.70327     -1.92676      3.79911        -0.002611     -0.083578     -0.270854
      1.07692     -2.29111      5.51633        -0.052691      0.107914     -0.148905
     -1.09942      5.14300      4.81561        -0.000334      0.000230      0.000656
     -4.19884     -3.35588      7.81085         0.000429     -0.000801      0.000155
     -3.33679     -0.84261      7.91664        -0.000664     -0.000023      0.000069
     -1.68333      0.12372      9.79044        -0.000322      0.000404      0.000873
     -1.72128      1.34011      2.46286         0.001146      0.000206     -0.000075
     -1.65897      1.06724      7.30586         0.000280      0.000109     -0.000413
     -0.88638      1.80959      4.88979        -0.000732      0.001268     -0.000871
     -0.79453      3.51148      6.92430        -0.000753      0.001640      0.000042
     -0.74456     -1.38999      7.80050        -0.000222      0.000323     -0.003323
     -0.51108     -1.06699     11.91221        -0.000409     -0.000152      0.000737
     -4.57496      1.42801      9.90761         0.000039     -0.000007      0.001228
      0.76767     -3.51115      7.72611         0.000058     -0.001629     -0.000274
      0.88689      5.51608      6.58286        -0.001141     -0.000432     -0.000179
      0.83902      1.15139      2.95212         0.000896     -0.000398     -0.000928
      0.90569     -1.86683      9.83541        -0.000419     -0.000708      0.001681
      0.94654      1.48419      6.78482        -0.000791      0.000493     -0.000532
      1.57805     -4.92788      9.81838         0.000492     -0.000537      0.000253
      1.91911     -1.13624      7.52886        -0.004551     -0.002545     -0.002473
      1.82281     -0.45849      4.84301        -0.003738     -0.004098     -0.073101
     -2.11212      1.00404     12.23492        -0.000929     -0.000236     -0.000042
     -5.83500     -1.31837      7.22510         0.000068      0.000040      0.000536
     -1.66085      5.96682      7.20229         0.000624      0.001082     -0.001421
      3.42798      1.19584      3.55220         0.000373      0.001558     -0.002627
      3.75571      0.86751      6.55913        -0.000887     -0.001244     -0.001420
      4.56770      3.37787      6.98254         0.000561      0.000233      0.000622
     -4.60531     -1.81757      8.16265         0.000539      0.000499     -0.000831
     -1.84811     -0.26502      8.21164         0.001477     -0.001870     -0.000198
     -1.84404     -0.32870     11.34848         0.000836      0.000573     -0.000607
     -0.64080      5.02025      6.36263         0.000924     -0.000625     -0.000791
     -0.55494      1.95308      6.48741         0.001624     -0.001254      0.000889
     -0.51264      1.97708      3.32242        -0.001552      0.000739      0.001245
      0.73895     -1.95291      8.22894         0.001797      0.000895     -0.003155
      0.77401     -1.94861     11.43914        -0.000116     -0.000272     -0.002390
      0.93668     -5.00445      8.33226         0.002758      0.002685      0.000336
      2.12959      0.28845      3.34159         0.011052      0.012253     -0.001268
      4.98307      1.87310      6.45833        -0.002244     -0.000804     -0.000473
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30051933 eV

  ML energy  without entropy=     -320.30051933  ML energy(sigma->0) =     -320.30051933

      MLFF:  cpu time      0.0197: real time      0.0276
     LOOP+:  cpu time      0.0197: real time      0.0276
 Finite differences progress:
  Degree of freedom:   9/126
  Displacement:        2/  2
  Total:              18/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


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

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


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


The static configuration has the point symmetry C_1 .


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

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


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


The dynamic configuration has the point symmetry C_1 .


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

 
 KPOINTS: auto k-points                           

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

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.34033   -14.26677   -11.88129    -0.44520    -0.26622    -0.00120
  in kB     -26.56498   -28.40984   -23.65956    -0.88655    -0.53013    -0.00238
  external pressure =      -26.21 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.21 kB
  Total+kin.   -26.565     -28.410     -23.660      -0.887      -0.530      -0.002
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925         0.002347      0.001849     -0.000256
     -4.36816      2.20643      9.09076         0.000016      0.000704      0.000232
      0.76779     -1.50740      4.81293         0.230098     -0.098352     -0.061569
     -0.17013     -1.04183      5.12405        -0.251426      0.099518      0.067320
      0.70327     -1.92676      3.79911        -0.006787     -0.000476      0.000157
      1.07692     -2.29111      5.51633         0.004309     -0.005925     -0.001637
     -1.09942      5.14300      4.81561        -0.000288     -0.000010      0.000057
     -4.19884     -3.35588      7.81085         0.000078      0.000189      0.000151
     -3.33679     -0.84261      7.91664        -0.000641      0.000314      0.000199
     -1.68333      0.12372      9.79044         0.000060      0.000184      0.000202
     -1.72128      1.34011      2.46286         0.000484     -0.000333     -0.000031
     -1.65897      1.06724      7.30586         0.000654     -0.000128     -0.000083
     -0.88638      1.80959      4.88979        -0.000890      0.000579     -0.000340
     -0.79453      3.51148      6.92430         0.000034      0.000205      0.000110
     -0.74456     -1.38999      7.80050        -0.000325     -0.000436      0.000101
     -0.51108     -1.06699     11.91221        -0.000147     -0.000214      0.000102
     -4.57496      1.42801      9.90761         0.000401      0.000452      0.000699
      0.76767     -3.51115      7.72611         0.000486     -0.000527      0.000047
      0.88689      5.51608      6.58286        -0.000175     -0.000112     -0.000155
      0.83902      1.15139      2.95212        -0.000341     -0.000303     -0.000609
      0.90569     -1.86683      9.83541        -0.000121     -0.000302      0.000036
      0.94654      1.48419      6.78482        -0.000180      0.000214      0.000042
      1.57805     -4.92788      9.81838         0.000106      0.000167     -0.000120
      1.91911     -1.13624      7.52886        -0.000291      0.000197      0.000270
      1.82281     -0.45849      4.84301         0.021966      0.003432     -0.005656
     -2.11212      1.00404     12.23492         0.000096     -0.000199      0.000163
     -5.83500     -1.31837      7.22510         0.000028     -0.000058     -0.000142
     -1.66085      5.96682      7.20229        -0.000007     -0.000253     -0.000281
      3.42798      1.19584      3.55220         0.000834      0.000327     -0.000557
      3.75571      0.86751      6.55913         0.000321     -0.000259      0.000477
      4.56770      3.37787      6.98254         0.000105     -0.000111     -0.000028
     -4.60531     -1.81757      8.16265        -0.000010     -0.000043     -0.000128
     -1.84811     -0.26502      8.21164         0.000702     -0.000538     -0.000912
     -1.84404     -0.32870     11.34848         0.000252     -0.000277     -0.000256
     -0.64080      5.02025      6.36263        -0.000382      0.000184      0.000004
     -0.55494      1.95308      6.48741        -0.000683      0.000894      0.000163
     -0.51264      1.97708      3.32242        -0.000085     -0.000016      0.000773
      0.73895     -1.95291      8.22894        -0.001359     -0.000165     -0.000728
      0.77401     -1.94861     11.43914        -0.000143     -0.000162     -0.000128
      0.93668     -5.00445      8.33226        -0.000233     -0.000074     -0.000168
      2.12959      0.28845      3.34159         0.001583      0.000292      0.002281
      4.98307      1.87310      6.45833        -0.000445     -0.000427      0.000196
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30214537 eV

  ML energy  without entropy=     -320.30214537  ML energy(sigma->0) =     -320.30214537

      MLFF:  cpu time      0.0195: real time      0.0272
     LOOP+:  cpu time      0.0195: real time      0.0272
 Finite differences progress:
  Degree of freedom:  10/126
  Displacement:        1/  2
  Total:              19/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


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

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


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


The static configuration has the point symmetry C_1 .


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

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


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


The dynamic configuration has the point symmetry C_1 .


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

 
 KPOINTS: auto k-points                           

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

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.88069   -14.38370   -11.91526    -0.27289    -0.32126     0.12712
  in kB     -27.64101   -28.64267   -23.72719    -0.54342    -0.63974     0.25315
  external pressure =      -26.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.67 kB
  Total+kin.   -27.641     -28.643     -23.727      -0.543      -0.640       0.253
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925        -0.002199     -0.001270      0.000250
     -4.36816      2.20643      9.09076         0.000119     -0.000371      0.000150
      0.76779     -1.50740      4.81293        -0.219150      0.091399      0.057107
     -0.19013     -1.04183      5.12405         0.241266     -0.093080     -0.062695
      0.70327     -1.92676      3.79911         0.006852      0.000459     -0.000045
      1.07692     -2.29111      5.51633        -0.004197      0.005910      0.001551
     -1.09942      5.14300      4.81561        -0.000196     -0.000075     -0.000167
     -4.19884     -3.35588      7.81085         0.000176      0.000031     -0.000086
     -3.33679     -0.84261      7.91664         0.000246      0.000247      0.000051
     -1.68333      0.12372      9.79044         0.000156     -0.000248     -0.000205
     -1.72128      1.34011      2.46286        -0.000099      0.000384     -0.000180
     -1.65897      1.06724      7.30586         0.000058     -0.000269      0.000023
     -0.88638      1.80959      4.88979         0.000322     -0.000148      0.000253
     -0.79453      3.51148      6.92430        -0.000401     -0.000079     -0.000046
     -0.74456     -1.38999      7.80050        -0.000359     -0.000452      0.000024
     -0.51108     -1.06699     11.91221        -0.000030     -0.000169     -0.000054
     -4.57496      1.42801      9.90761         0.000029      0.000654      0.000567
      0.76767     -3.51115      7.72611         0.000039      0.000469     -0.000361
      0.88689      5.51608      6.58286         0.000040     -0.000108     -0.000310
      0.83902      1.15139      2.95212         0.000423      0.000307      0.001391
      0.90569     -1.86683      9.83541        -0.000239     -0.000094     -0.000071
      0.94654      1.48419      6.78482         0.000509      0.000426     -0.001077
      1.57805     -4.92788      9.81838        -0.000065     -0.000219      0.000107
      1.91911     -1.13624      7.52886        -0.000611      0.000416     -0.000202
      1.82281     -0.45849      4.84301        -0.021374     -0.003944      0.005533
     -2.11212      1.00404     12.23492        -0.000123     -0.000170     -0.000093
     -5.83500     -1.31837      7.22510        -0.000107     -0.000090     -0.000119
     -1.66085      5.96682      7.20229         0.000016      0.000608      0.000201
      3.42798      1.19584      3.55220        -0.000849     -0.000088      0.000604
      3.75571      0.86751      6.55913        -0.000068     -0.000086     -0.000289
      4.56770      3.37787      6.98254        -0.000087     -0.000164      0.000115
     -4.60531     -1.81757      8.16265        -0.000300      0.000268      0.000075
     -1.84811     -0.26502      8.21164        -0.000808      0.000241      0.001014
     -1.84404     -0.32870     11.34848        -0.000335     -0.000144      0.000114
     -0.64080      5.02025      6.36263        -0.000055     -0.000157     -0.000247
     -0.55494      1.95308      6.48741         0.000727     -0.000508     -0.000524
     -0.51264      1.97708      3.32242         0.000153      0.000407     -0.000614
      0.73895     -1.95291      8.22894         0.000678     -0.000137      0.000682
      0.77401     -1.94861     11.43914        -0.000125     -0.000357      0.000018
      0.93668     -5.00445      8.33226         0.000487     -0.000006      0.000068
      2.12959      0.28845      3.34159        -0.001257      0.000097     -0.002313
      4.98307      1.87310      6.45833         0.000739      0.000108     -0.000201
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30217825 eV

  ML energy  without entropy=     -320.30217825  ML energy(sigma->0) =     -320.30217825

      MLFF:  cpu time      0.0201: real time      0.0234
     LOOP+:  cpu time      0.0201: real time      0.0234
 Finite differences progress:
  Degree of freedom:  10/126
  Displacement:        2/  2
  Total:              20/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


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

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


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


The static configuration has the point symmetry C_1 .


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

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


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


The dynamic configuration has the point symmetry C_1 .


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

 
 KPOINTS: auto k-points                           

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

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.67525   -14.38696   -11.91246    -0.25875    -0.32553     0.09400
  in kB     -27.23192   -28.64916   -23.72163    -0.51525    -0.64823     0.18718
  external pressure =      -26.53 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.53 kB
  Total+kin.   -27.232     -28.649     -23.722      -0.515      -0.648       0.187
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925         0.001369      0.000084     -0.002013
     -4.36816      2.20643      9.09076        -0.000127      0.000640     -0.000203
      0.76779     -1.50740      4.81293        -0.105477      0.098190      0.033028
     -0.18013     -1.03183      5.12405         0.095285     -0.104172     -0.034158
      0.70327     -1.92676      3.79911        -0.006616      0.002261     -0.000832
      1.07692     -2.29111      5.51633        -0.014811      0.006010      0.008897
     -1.09942      5.14300      4.81561        -0.000170      0.000400     -0.000138
     -4.19884     -3.35588      7.81085        -0.000046     -0.000122     -0.000018
     -3.33679     -0.84261      7.91664        -0.000432      0.000609      0.000289
     -1.68333      0.12372      9.79044        -0.000182     -0.000085      0.000296
     -1.72128      1.34011      2.46286         0.000156      0.000260     -0.000029
     -1.65897      1.06724      7.30586         0.000665     -0.000013     -0.000886
     -0.88638      1.80959      4.88979        -0.000118     -0.001149      0.000257
     -0.79453      3.51148      6.92430         0.000008     -0.000246     -0.000199
     -0.74456     -1.38999      7.80050         0.000162     -0.000398      0.000047
     -0.51108     -1.06699     11.91221        -0.000076     -0.000217     -0.000004
     -4.57496      1.42801      9.90761        -0.000028     -0.001221      0.001643
      0.76767     -3.51115      7.72611         0.000363      0.000558     -0.000644
      0.88689      5.51608      6.58286        -0.000176      0.000003     -0.000230
      0.83902      1.15139      2.95212        -0.001055      0.000429      0.000281
      0.90569     -1.86683      9.83541        -0.000112     -0.000268      0.000196
      0.94654      1.48419      6.78482        -0.000923     -0.000148     -0.000915
      1.57805     -4.92788      9.81838        -0.000159     -0.000161     -0.000175
      1.91911     -1.13624      7.52886        -0.000801     -0.000471     -0.000464
      1.82281     -0.45849      4.84301         0.031862     -0.000820     -0.005920
     -2.11212      1.00404     12.23492        -0.000171     -0.000165      0.000149
     -5.83500     -1.31837      7.22510        -0.000057     -0.000089     -0.000203
     -1.66085      5.96682      7.20229        -0.001115     -0.001112     -0.000123
      3.42798      1.19584      3.55220         0.001595      0.001255     -0.000314
      3.75571      0.86751      6.55913         0.000237      0.000023      0.000290
      4.56770      3.37787      6.98254         0.000036      0.000041     -0.000066
     -4.60531     -1.81757      8.16265         0.000050      0.000301     -0.000128
     -1.84811     -0.26502      8.21164         0.000094     -0.000501     -0.000273
     -1.84404     -0.32870     11.34848         0.000146     -0.000198     -0.000300
     -0.64080      5.02025      6.36263        -0.000130      0.000178      0.000074
     -0.55494      1.95308      6.48741         0.000128      0.000657      0.000412
     -0.51264      1.97708      3.32242        -0.000043      0.001033     -0.000670
      0.73895     -1.95291      8.22894        -0.000555      0.000283      0.000232
      0.77401     -1.94861     11.43914        -0.000145     -0.000111      0.000139
      0.93668     -5.00445      8.33226        -0.000247     -0.000482     -0.000275
      2.12959      0.28845      3.34159         0.001338     -0.000590      0.002496
      4.98307      1.87310      6.45833         0.000277     -0.000476      0.000454
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30287312 eV

  ML energy  without entropy=     -320.30287312  ML energy(sigma->0) =     -320.30287312

      MLFF:  cpu time      0.0198: real time      0.0293
     LOOP+:  cpu time      0.0198: real time      0.0293
 Finite differences progress:
  Degree of freedom:  11/126
  Displacement:        1/  2
  Total:              21/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


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

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


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


The static configuration has the point symmetry C_1 .


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

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


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


The dynamic configuration has the point symmetry C_1 .


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

 
 KPOINTS: auto k-points                           

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

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.54867   -14.26896   -11.88519    -0.45422    -0.26439     0.03455
  in kB     -26.97985   -28.41419   -23.66731    -0.90450    -0.52648     0.06881
  external pressure =      -26.35 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.35 kB
  Total+kin.   -26.980     -28.414     -23.667      -0.904      -0.526       0.069
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925        -0.001256      0.000369      0.001859
     -4.36816      2.20643      9.09076         0.000265     -0.000227      0.000614
      0.76779     -1.50740      4.81293         0.107976     -0.097600     -0.033718
     -0.18013     -1.05183      5.12405        -0.097209      0.103133      0.034898
      0.70327     -1.92676      3.79911         0.006825     -0.002376      0.000819
      1.07692     -2.29111      5.51633         0.015174     -0.006025     -0.008925
     -1.09942      5.14300      4.81561        -0.000314     -0.000486      0.000023
     -4.19884     -3.35588      7.81085         0.000296      0.000331      0.000089
     -3.33679     -0.84261      7.91664         0.000029     -0.000051     -0.000029
     -1.68333      0.12372      9.79044         0.000400      0.000021     -0.000302
     -1.72128      1.34011      2.46286         0.000241     -0.000219     -0.000162
     -1.65897      1.06724      7.30586         0.000042     -0.000339      0.000831
     -0.88638      1.80959      4.88979        -0.000443      0.001578     -0.000333
     -0.79453      3.51148      6.92430        -0.000368      0.000342      0.000252
     -0.74456     -1.38999      7.80050        -0.000866     -0.000485      0.000092
     -0.51108     -1.06699     11.91221        -0.000100     -0.000166      0.000055
     -4.57496      1.42801      9.90761         0.000448      0.002287     -0.000402
      0.76767     -3.51115      7.72611         0.000171     -0.000607      0.000327
      0.88689      5.51608      6.58286         0.000046     -0.000229     -0.000233
      0.83902      1.15139      2.95212         0.001112     -0.000335      0.000441
      0.90569     -1.86683      9.83541        -0.000252     -0.000130     -0.000231
      0.94654      1.48419      6.78482         0.001229      0.000810     -0.000127
      1.57805     -4.92788      9.81838         0.000207      0.000113      0.000157
      1.91911     -1.13624      7.52886        -0.000053      0.001091      0.000608
      1.82281     -0.45849      4.84301        -0.031396      0.000525      0.006029
     -2.11212      1.00404     12.23492         0.000153     -0.000206     -0.000077
     -5.83500     -1.31837      7.22510        -0.000025     -0.000060     -0.000060
     -1.66085      5.96682      7.20229         0.001129      0.001453     -0.000018
      3.42798      1.19584      3.55220        -0.001610     -0.000997      0.000352
      3.75571      0.86751      6.55913         0.000020     -0.000352     -0.000082
      4.56770      3.37787      6.98254        -0.000015     -0.000314      0.000151
     -4.60531     -1.81757      8.16265        -0.000355     -0.000078      0.000070
     -1.84811     -0.26502      8.21164        -0.000188      0.000178      0.000352
     -1.84404     -0.32870     11.34848        -0.000229     -0.000226      0.000162
     -0.64080      5.02025      6.36263        -0.000314     -0.000138     -0.000309
     -0.55494      1.95308      6.48741        -0.000054     -0.000327     -0.000787
     -0.51264      1.97708      3.32242         0.000118     -0.000647      0.000813
      0.73895     -1.95291      8.22894        -0.000122     -0.000573     -0.000327
      0.77401     -1.94861     11.43914        -0.000129     -0.000408     -0.000246
      0.93668     -5.00445      8.33226         0.000482      0.000385      0.000189
      2.12959      0.28845      3.34159        -0.001067      0.000837     -0.002360
      4.98307      1.87310      6.45833         0.000004      0.000148     -0.000457
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30287739 eV

  ML energy  without entropy=     -320.30287739  ML energy(sigma->0) =     -320.30287739

      MLFF:  cpu time      0.0196: real time      0.0359
     LOOP+:  cpu time      0.0196: real time      0.0359
 Finite differences progress:
  Degree of freedom:  11/126
  Displacement:        2/  2
  Total:              22/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


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

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


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


The static configuration has the point symmetry C_1 .


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

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


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


The dynamic configuration has the point symmetry C_1 .


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

 
 KPOINTS: auto k-points                           

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

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.66591   -14.34164   -11.92355    -0.32718    -0.32284     0.11737
  in kB     -27.21332   -28.55892   -23.74371    -0.65153    -0.64288     0.23371
  external pressure =      -26.51 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.51 kB
  Total+kin.   -27.213     -28.559     -23.744      -0.652      -0.643       0.234
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925         0.001586      0.001210      0.000383
     -4.36816      2.20643      9.09076        -0.000012      0.001337      0.000322
      0.76779     -1.50740      4.81293        -0.061791      0.032624      0.068207
     -0.18013     -1.04183      5.13405         0.065068     -0.034618     -0.062871
      0.70327     -1.92676      3.79911        -0.019863      0.009526      0.003170
      1.07692     -2.29111      5.51633         0.015752     -0.006814     -0.008530
     -1.09942      5.14300      4.81561        -0.000404     -0.000086      0.000237
     -4.19884     -3.35588      7.81085         0.000197     -0.000001     -0.000132
     -3.33679     -0.84261      7.91664         0.000391      0.000292     -0.000065
     -1.68333      0.12372      9.79044         0.000119      0.000013     -0.000154
     -1.72128      1.34011      2.46286         0.000402      0.000180     -0.000298
     -1.65897      1.06724      7.30586         0.000559     -0.000815     -0.000168
     -0.88638      1.80959      4.88979        -0.000216      0.000408      0.000639
     -0.79453      3.51148      6.92430        -0.000181      0.000105     -0.000253
     -0.74456     -1.38999      7.80050        -0.000424     -0.000648     -0.001046
     -0.51108     -1.06699     11.91221        -0.000069     -0.000166      0.000268
     -4.57496      1.42801      9.90761        -0.000183     -0.000523      0.001124
      0.76767     -3.51115      7.72611        -0.000183      0.000065     -0.001017
      0.88689      5.51608      6.58286        -0.000117     -0.000130     -0.000139
      0.83902      1.15139      2.95212         0.000315      0.000631     -0.000118
      0.90569     -1.86683      9.83541        -0.000014     -0.000149      0.000699
      0.94654      1.48419      6.78482        -0.000361     -0.000196     -0.000852
      1.57805     -4.92788      9.81838         0.000173      0.000064      0.000034
      1.91911     -1.13624      7.52886        -0.001663      0.000102     -0.000442
      1.82281     -0.45849      4.84301         0.002027     -0.000960     -0.002816
     -2.11212      1.00404     12.23492        -0.000027     -0.000509      0.000154
     -5.83500     -1.31837      7.22510        -0.000137     -0.000075     -0.000128
     -1.66085      5.96682      7.20229        -0.000227     -0.000155      0.000613
      3.42798      1.19584      3.55220        -0.000456     -0.000323     -0.000005
      3.75571      0.86751      6.55913         0.000016     -0.000436     -0.000289
      4.56770      3.37787      6.98254         0.000353     -0.000153      0.000267
     -4.60531     -1.81757      8.16265         0.000117      0.000478      0.000150
     -1.84811     -0.26502      8.21164        -0.000806      0.000241      0.001305
     -1.84404     -0.32870     11.34848        -0.000311     -0.000175     -0.000209
     -0.64080      5.02025      6.36263         0.000052     -0.000549     -0.000523
     -0.55494      1.95308      6.48741         0.000139      0.000086     -0.000516
     -0.51264      1.97708      3.32242         0.000058      0.000008      0.000070
      0.73895     -1.95291      8.22894         0.000957     -0.000948      0.002359
      0.77401     -1.94861     11.43914        -0.000189     -0.000237     -0.000611
      0.93668     -5.00445      8.33226         0.000487      0.001134      0.000135
      2.12959      0.28845      3.34159        -0.000520      0.000515      0.001145
      4.98307      1.87310      6.45833        -0.000614     -0.000350     -0.000099
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30308029 eV

  ML energy  without entropy=     -320.30308029  ML energy(sigma->0) =     -320.30308029

      MLFF:  cpu time      0.0202: real time      0.0233
     LOOP+:  cpu time      0.0202: real time      0.0233
 Finite differences progress:
  Degree of freedom:  12/126
  Displacement:        1/  2
  Total:              23/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


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

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


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


The static configuration has the point symmetry C_1 .


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

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


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


The dynamic configuration has the point symmetry C_1 .


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

 
 KPOINTS: auto k-points                           

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

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.56008   -14.31156   -11.87580    -0.38668    -0.26741     0.01301
  in kB     -27.00257   -28.49901   -23.64862    -0.77001    -0.53250     0.02590
  external pressure =      -26.38 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.38 kB
  Total+kin.   -27.003     -28.499     -23.649      -0.770      -0.533       0.026
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925        -0.001511     -0.000758     -0.000593
     -4.36816      2.20643      9.09076         0.000143     -0.000996      0.000055
      0.76779     -1.50740      4.81293         0.062312     -0.032556     -0.066921
     -0.18013     -1.04183      5.11405        -0.064865      0.034430      0.061622
      0.70327     -1.92676      3.79911         0.020194     -0.009780     -0.003160
      1.07692     -2.29111      5.51633        -0.015656      0.006660      0.008591
     -1.09942      5.14300      4.81561        -0.000075     -0.000001     -0.000357
     -4.19884     -3.35588      7.81085         0.000049      0.000218      0.000198
     -3.33679     -0.84261      7.91664        -0.000769      0.000270      0.000308
     -1.68333      0.12372      9.79044         0.000108     -0.000081      0.000136
     -1.72128      1.34011      2.46286        -0.000023     -0.000118      0.000080
     -1.65897      1.06724      7.30586         0.000137      0.000427      0.000139
     -0.88638      1.80959      4.88979        -0.000358      0.000047     -0.000722
     -0.79453      3.51148      6.92430        -0.000180     -0.000000      0.000305
     -0.74456     -1.38999      7.80050        -0.000285     -0.000243      0.001185
     -0.51108     -1.06699     11.91221        -0.000106     -0.000215     -0.000219
     -4.57496      1.42801      9.90761         0.000609      0.001621      0.000141
      0.76767     -3.51115      7.72611         0.000720     -0.000126      0.000687
      0.88689      5.51608      6.58286        -0.000011     -0.000092     -0.000329
      0.83902      1.15139      2.95212        -0.000261     -0.000550      0.000841
      0.90569     -1.86683      9.83541        -0.000354     -0.000236     -0.000722
      0.94654      1.48419      6.78482         0.000674      0.000867     -0.000150
      1.57805     -4.92788      9.81838        -0.000126     -0.000106     -0.000055
      1.91911     -1.13624      7.52886         0.000810      0.000497      0.000607
      1.82281     -0.45849      4.84301        -0.001568      0.000656      0.002807
     -2.11212      1.00404     12.23492         0.000007      0.000143     -0.000081
     -5.83500     -1.31837      7.22510         0.000058     -0.000073     -0.000135
     -1.66085      5.96682      7.20229         0.000236      0.000495     -0.000772
      3.42798      1.19584      3.55220         0.000467      0.000601      0.000039
      3.75571      0.86751      6.55913         0.000249      0.000106      0.000504
      4.56770      3.37787      6.98254        -0.000332     -0.000118     -0.000181
     -4.60531     -1.81757      8.16265        -0.000426     -0.000253     -0.000202
     -1.84811     -0.26502      8.21164         0.000686     -0.000512     -0.001213
     -1.84404     -0.32870     11.34848         0.000220     -0.000248      0.000075
     -0.64080      5.02025      6.36263        -0.000497      0.000593      0.000297
     -0.55494      1.95308      6.48741        -0.000062      0.000234      0.000114
     -0.51264      1.97708      3.32242         0.000031      0.000368      0.000095
      0.73895     -1.95291      8.22894        -0.001574      0.000627     -0.002434
      0.77401     -1.94861     11.43914        -0.000083     -0.000284      0.000510
      0.93668     -5.00445      8.33226        -0.000249     -0.001231     -0.000218
      2.12959      0.28845      3.34159         0.000766     -0.000301     -0.000970
      4.98307      1.87310      6.45833         0.000897      0.000018      0.000095
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30308436 eV

  ML energy  without entropy=     -320.30308436  ML energy(sigma->0) =     -320.30308436

      MLFF:  cpu time      0.0205: real time      0.0331
     LOOP+:  cpu time      0.0205: real time      0.0331
 Finite differences progress:
  Degree of freedom:  12/126
  Displacement:        2/  2
  Total:              24/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


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

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


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


The static configuration has the point symmetry C_1 .


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

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


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


The dynamic configuration has the point symmetry C_1 .


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

 
 KPOINTS: auto k-points                           

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

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.58880   -14.30076   -11.89517    -0.33013    -0.28575     0.11038
  in kB     -27.05977   -28.47752   -23.68719    -0.65741    -0.56903     0.21981
  external pressure =      -26.41 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.41 kB
  Total+kin.   -27.060     -28.478     -23.687      -0.657      -0.569       0.220
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925         0.000495     -0.000309     -0.003293
     -4.36816      2.20643      9.09076         0.001099      0.001405     -0.000810
      0.76779     -1.50740      4.81293         0.044209     -0.000135      0.001299
     -0.18013     -1.04183      5.12405        -0.006733     -0.006727     -0.020005
      0.71327     -1.92676      3.79911        -0.047964     -0.012085     -0.010426
      1.07692     -2.29111      5.51633        -0.000873      0.001888      0.009179
     -1.09942      5.14300      4.81561        -0.000422      0.000235      0.000509
     -4.19884     -3.35588      7.81085         0.000268     -0.000065     -0.000011
     -3.33679     -0.84261      7.91664        -0.000182      0.000422      0.000185
     -1.68333      0.12372      9.79044         0.000177     -0.000197     -0.000031
     -1.72128      1.34011      2.46286         0.000282      0.000392     -0.000201
     -1.65897      1.06724      7.30586         0.000415     -0.000015     -0.000125
     -0.88638      1.80959      4.88979        -0.000303      0.000135      0.000003
     -0.79453      3.51148      6.92430         0.000103     -0.000114      0.000035
     -0.74456     -1.38999      7.80050         0.000245     -0.000647     -0.001037
     -0.51108     -1.06699     11.91221        -0.000105     -0.000186      0.000030
     -4.57496      1.42801      9.90761        -0.000100     -0.000151      0.000970
      0.76767     -3.51115      7.72611         0.000290      0.000256     -0.000139
      0.88689      5.51608      6.58286        -0.000630      0.000013      0.000121
      0.83902      1.15139      2.95212        -0.000345      0.000220     -0.000252
      0.90569     -1.86683      9.83541        -0.000200     -0.000262     -0.000066
      0.94654      1.48419      6.78482        -0.000126      0.000293     -0.000256
      1.57805     -4.92788      9.81838         0.000012     -0.000069      0.000092
      1.91911     -1.13624      7.52886        -0.000743      0.000211      0.000669
      1.82281     -0.45849      4.84301         0.009560      0.015776      0.020270
     -2.11212      1.00404     12.23492         0.000064     -0.000253      0.000102
     -5.83500     -1.31837      7.22510        -0.000029      0.000030     -0.000076
     -1.66085      5.96682      7.20229        -0.000659     -0.001152      0.000335
      3.42798      1.19584      3.55220         0.000809      0.001424     -0.000675
      3.75571      0.86751      6.55913         0.000826      0.000544      0.000468
      4.56770      3.37787      6.98254         0.000044     -0.000295     -0.000061
     -4.60531     -1.81757      8.16265        -0.000172     -0.000025     -0.000073
     -1.84811     -0.26502      8.21164        -0.000089     -0.000402      0.000001
     -1.84404     -0.32870     11.34848         0.000189     -0.000194     -0.000120
     -0.64080      5.02025      6.36263         0.000872     -0.000815     -0.001784
     -0.55494      1.95308      6.48741         0.000149     -0.000327     -0.000418
     -0.51264      1.97708      3.32242        -0.000153     -0.000304      0.000240
      0.73895     -1.95291      8.22894        -0.000152     -0.000131     -0.000337
      0.77401     -1.94861     11.43914        -0.000170     -0.000276     -0.000004
      0.93668     -5.00445      8.33226        -0.000114     -0.000415      0.000109
      2.12959      0.28845      3.34159         0.000205      0.002403      0.005611
      4.98307      1.87310      6.45833        -0.000047     -0.000097     -0.000027
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30315406 eV

  ML energy  without entropy=     -320.30315406  ML energy(sigma->0) =     -320.30315406

      MLFF:  cpu time      0.0226: real time      0.0327
     LOOP+:  cpu time      0.0226: real time      0.0327
 Finite differences progress:
  Degree of freedom:  13/126
  Displacement:        1/  2
  Total:              25/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


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

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


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


The static configuration has the point symmetry C_1 .


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

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


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


The dynamic configuration has the point symmetry C_1 .


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

 
 KPOINTS: auto k-points                           

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

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.63809   -14.35212   -11.90457    -0.38371    -0.30442     0.01859
  in kB     -27.15791   -28.57979   -23.70591    -0.76410    -0.60621     0.03702
  external pressure =      -26.48 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.48 kB
  Total+kin.   -27.158     -28.580     -23.706      -0.764      -0.606       0.037
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925        -0.000429      0.000757      0.003124
     -4.36816      2.20643      9.09076        -0.001001     -0.001151      0.001203
      0.76779     -1.50740      4.81293        -0.043655     -0.001171     -0.003154
     -0.18013     -1.04183      5.12405         0.006914      0.006710      0.020050
      0.69327     -1.92676      3.79911         0.048275      0.012610      0.012149
      1.07692     -2.29111      5.51633         0.001003     -0.001941     -0.009146
     -1.09942      5.14300      4.81561        -0.000064     -0.000316     -0.000605
     -4.19884     -3.35588      7.81085        -0.000019      0.000283      0.000082
     -3.33679     -0.84261      7.91664        -0.000234      0.000136      0.000084
     -1.68333      0.12372      9.79044         0.000043      0.000131      0.000024
     -1.72128      1.34011      2.46286         0.000093     -0.000332     -0.000013
     -1.65897      1.06724      7.30586         0.000277     -0.000348      0.000089
     -0.88638      1.80959      4.88979        -0.000256      0.000304     -0.000085
     -0.79453      3.51148      6.92430        -0.000468      0.000240      0.000023
     -0.74456     -1.38999      7.80050        -0.000947     -0.000225      0.001151
     -0.51108     -1.06699     11.91221        -0.000075     -0.000195      0.000023
     -4.57496      1.42801      9.90761         0.000538      0.001273      0.000274
      0.76767     -3.51115      7.72611         0.000260     -0.000344     -0.000160
      0.88689      5.51608      6.58286         0.000479     -0.000233     -0.000576
      0.83902      1.15139      2.95212         0.000394     -0.000131      0.000981
      0.90569     -1.86683      9.83541        -0.000166     -0.000138      0.000029
      0.94654      1.48419      6.78482         0.000449      0.000360     -0.000777
      1.57805     -4.92788      9.81838         0.000037      0.000021     -0.000109
      1.91911     -1.13624      7.52886        -0.000110      0.000401     -0.000553
      1.82281     -0.45849      4.84301        -0.009014     -0.015670     -0.020073
     -2.11212      1.00404     12.23492        -0.000082     -0.000118     -0.000031
     -5.83500     -1.31837      7.22510        -0.000045     -0.000178     -0.000181
     -1.66085      5.96682      7.20229         0.000721      0.001495     -0.000489
      3.42798      1.19584      3.55220        -0.000824     -0.001168      0.000707
      3.75571      0.86751      6.55913        -0.000572     -0.000879     -0.000266
      4.56770      3.37787      6.98254        -0.000023      0.000024      0.000153
     -4.60531     -1.81757      8.16265        -0.000133      0.000246      0.000008
     -1.84811     -0.26502      8.21164        -0.000014      0.000097      0.000082
     -1.84404     -0.32870     11.34848        -0.000271     -0.000221     -0.000015
     -0.64080      5.02025      6.36263        -0.001320      0.000848      0.001543
     -0.55494      1.95308      6.48741        -0.000076      0.000649      0.000019
     -0.51264      1.97708      3.32242         0.000238      0.000677     -0.000081
      0.73895     -1.95291      8.22894        -0.000514     -0.000157      0.000222
      0.77401     -1.94861     11.43914        -0.000101     -0.000244     -0.000105
      0.93668     -5.00445      8.33226         0.000359      0.000318     -0.000190
      2.12959      0.28845      3.34159         0.000003     -0.002193     -0.005426
      4.98307      1.87310      6.45833         0.000330     -0.000229      0.000017
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30315192 eV

  ML energy  without entropy=     -320.30315192  ML energy(sigma->0) =     -320.30315192

      MLFF:  cpu time      0.0201: real time      0.0234
     LOOP+:  cpu time      0.0201: real time      0.0234
 Finite differences progress:
  Degree of freedom:  13/126
  Displacement:        2/  2
  Total:              26/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


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

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


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


The static configuration has the point symmetry C_1 .


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

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


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


The dynamic configuration has the point symmetry C_1 .


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

 
 KPOINTS: auto k-points                           

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

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.59285   -14.25229   -11.82608    -0.33937    -0.22442     0.07326
  in kB     -27.06784   -28.38099   -23.54961    -0.67580    -0.44690     0.14589
  external pressure =      -26.33 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.33 kB
  Total+kin.   -27.068     -28.381     -23.550      -0.676      -0.447       0.146
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925         0.000047     -0.000387     -0.004489
     -4.36816      2.20643      9.09076        -0.000946      0.003349     -0.001590
      0.76779     -1.50740      4.81293         0.001967      0.076511      0.080341
     -0.18013     -1.04183      5.12405        -0.000424      0.002244      0.009707
      0.70327     -1.91676      3.79911        -0.012409     -0.083618     -0.091162
      1.07692     -2.29111      5.51633         0.000530     -0.013305     -0.015527
     -1.09942      5.14300      4.81561        -0.000265      0.000285      0.000025
     -4.19884     -3.35588      7.81085        -0.000054      0.000189      0.000094
     -3.33679     -0.84261      7.91664         0.000018     -0.000203     -0.000057
     -1.68333      0.12372      9.79044         0.000398     -0.000337      0.000105
     -1.72128      1.34011      2.46286         0.000399     -0.000508      0.000127
     -1.65897      1.06724      7.30586         0.000723     -0.000717     -0.000394
     -0.88638      1.80959      4.88979        -0.000384      0.000355     -0.000546
     -0.79453      3.51148      6.92430         0.000009     -0.000275     -0.000053
     -0.74456     -1.38999      7.80050        -0.000136     -0.000633     -0.000029
     -0.51108     -1.06699     11.91221        -0.000189     -0.000165      0.000038
     -4.57496      1.42801      9.90761         0.000555     -0.000209      0.001295
      0.76767     -3.51115      7.72611         0.000325      0.000619     -0.001109
      0.88689      5.51608      6.58286        -0.000025     -0.000112     -0.000089
      0.83902      1.15139      2.95212        -0.000712     -0.000228     -0.000412
      0.90569     -1.86683      9.83541        -0.000200     -0.000234     -0.000118
      0.94654      1.48419      6.78482        -0.000020      0.000874     -0.000029
      1.57805     -4.92788      9.81838         0.000130     -0.000026     -0.000067
      1.91911     -1.13624      7.52886        -0.001196     -0.000611     -0.001121
      1.82281     -0.45849      4.84301         0.010315      0.015867      0.018260
     -2.11212      1.00404     12.23492         0.000107     -0.000284      0.000085
     -5.83500     -1.31837      7.22510        -0.000045      0.000036     -0.000049
     -1.66085      5.96682      7.20229        -0.001887     -0.000339      0.000352
      3.42798      1.19584      3.55220         0.000665      0.001056     -0.000354
      3.75571      0.86751      6.55913         0.000918      0.000363      0.000550
      4.56770      3.37787      6.98254        -0.000130      0.000036      0.000018
     -4.60531     -1.81757      8.16265        -0.000129     -0.000568     -0.000129
     -1.84811     -0.26502      8.21164        -0.000079      0.000084      0.000118
     -1.84404     -0.32870     11.34848         0.000233     -0.000491     -0.000060
     -0.64080      5.02025      6.36263         0.000014     -0.000424     -0.000066
     -0.55494      1.95308      6.48741        -0.000955      0.001100      0.000171
     -0.51264      1.97708      3.32242        -0.000075      0.000439      0.000418
      0.73895     -1.95291      8.22894        -0.000618     -0.000153      0.000180
      0.77401     -1.94861     11.43914        -0.000088     -0.000304     -0.000038
      0.93668     -5.00445      8.33226        -0.000500     -0.000551      0.000058
      2.12959      0.28845      3.34159         0.003716      0.001411      0.005324
      4.98307      1.87310      6.45833         0.000396     -0.000139      0.000225
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30297456 eV

  ML energy  without entropy=     -320.30297456  ML energy(sigma->0) =     -320.30297456

      MLFF:  cpu time      0.0200: real time      0.0320
     LOOP+:  cpu time      0.0200: real time      0.0320
 Finite differences progress:
  Degree of freedom:  14/126
  Displacement:        1/  2
  Total:              27/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


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

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


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


The static configuration has the point symmetry C_1 .


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

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


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


The dynamic configuration has the point symmetry C_1 .


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

 
 KPOINTS: auto k-points                           

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

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.63261   -14.40263   -11.97066    -0.37436    -0.36597     0.05634
  in kB     -27.14700   -28.68037   -23.83752    -0.74547    -0.72877     0.11220
  external pressure =      -26.55 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.55 kB
  Total+kin.   -27.147     -28.680     -23.838      -0.745      -0.729       0.112
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925         0.000036      0.000840      0.004319
     -4.36816      2.20643      9.09076         0.000999     -0.003278      0.002066
      0.76779     -1.50740      4.81293        -0.001324     -0.077505     -0.079190
     -0.18013     -1.04183      5.12405         0.000513     -0.002392     -0.009597
      0.70327     -1.93676      3.79911         0.012288      0.084305      0.089807
      1.07692     -2.29111      5.51633        -0.000234      0.013219      0.015430
     -1.09942      5.14300      4.81561        -0.000218     -0.000366     -0.000136
     -4.19884     -3.35588      7.81085         0.000297      0.000039     -0.000025
     -3.33679     -0.84261      7.91664        -0.000439      0.000775      0.000333
     -1.68333      0.12372      9.79044        -0.000178      0.000270     -0.000114
     -1.72128      1.34011      2.46286        -0.000042      0.000583     -0.000349
     -1.65897      1.06724      7.30586        -0.000040      0.000360      0.000369
     -0.88638      1.80959      4.88979        -0.000181      0.000099      0.000468
     -0.79453      3.51148      6.92430        -0.000354      0.000379      0.000106
     -0.74456     -1.38999      7.80050        -0.000563     -0.000243      0.000146
     -0.51108     -1.06699     11.91221         0.000014     -0.000218      0.000016
     -4.57496      1.42801      9.90761        -0.000095      0.001439     -0.000144
      0.76767     -3.51115      7.72611         0.000230     -0.000696      0.000803
      0.88689      5.51608      6.58286        -0.000112     -0.000109     -0.000374
      0.83902      1.15139      2.95212         0.000740      0.000317      0.001163
      0.90569     -1.86683      9.83541        -0.000167     -0.000167      0.000080
      0.94654      1.48419      6.78482         0.000349     -0.000224     -0.001012
      1.57805     -4.92788      9.81838        -0.000080     -0.000021      0.000051
      1.91911     -1.13624      7.52886         0.000354      0.001225      0.001250
      1.82281     -0.45849      4.84301        -0.009560     -0.015982     -0.017888
     -2.11212      1.00404     12.23492        -0.000124     -0.000086     -0.000008
     -5.83500     -1.31837      7.22510        -0.000033     -0.000188     -0.000216
     -1.66085      5.96682      7.20229         0.001935      0.000702     -0.000508
      3.42798      1.19584      3.55220        -0.000686     -0.000817      0.000403
      3.75571      0.86751      6.55913        -0.000676     -0.000713     -0.000360
      4.56770      3.37787      6.98254         0.000148     -0.000304      0.000075
     -4.60531     -1.81757      8.16265        -0.000176      0.000781      0.000073
     -1.84811     -0.26502      8.21164        -0.000015     -0.000412     -0.000049
     -1.84404     -0.32870     11.34848        -0.000325      0.000075     -0.000076
     -0.64080      5.02025      6.36263        -0.000472      0.000494     -0.000158
     -0.55494      1.95308      6.48741         0.001037     -0.000808     -0.000599
     -0.51264      1.97708      3.32242         0.000190     -0.000074     -0.000273
      0.73895     -1.95291      8.22894        -0.000049     -0.000134     -0.000271
      0.77401     -1.94861     11.43914        -0.000184     -0.000216     -0.000071
      0.93668     -5.00445      8.33226         0.000735      0.000450     -0.000140
      2.12959      0.28845      3.34159        -0.003437     -0.001213     -0.005170
      4.98307      1.87310      6.45833        -0.000101     -0.000190     -0.000230
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30297288 eV

  ML energy  without entropy=     -320.30297288  ML energy(sigma->0) =     -320.30297288

      MLFF:  cpu time      0.0198: real time      0.0333
     LOOP+:  cpu time      0.0198: real time      0.0333
 Finite differences progress:
  Degree of freedom:  14/126
  Displacement:        2/  2
  Total:              28/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


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

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


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


The static configuration has the point symmetry C_1 .


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

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


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


The dynamic configuration has the point symmetry C_1 .


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

 
 KPOINTS: auto k-points                           

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

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.61028   -14.29725   -11.60123    -0.34960    -0.20088     0.08105
  in kB     -27.10254   -28.47053   -23.10186    -0.69618    -0.40003     0.16140
  external pressure =      -26.22 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.22 kB
  Total+kin.   -27.103     -28.471     -23.102      -0.696      -0.400       0.161
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925         0.000322     -0.000493      0.000143
     -4.36816      2.20643      9.09076         0.000328      0.001761      0.001239
      0.76779     -1.50740      4.81293         0.014887      0.093271      0.270651
     -0.18013     -1.04183      5.12405         0.000250     -0.000968      0.003068
      0.70327     -1.92676      3.80911        -0.011776     -0.094153     -0.286774
      1.07692     -2.29111      5.51633        -0.000971      0.004230      0.016251
     -1.09942      5.14300      4.81561         0.000284     -0.000217     -0.001086
     -4.19884     -3.35588      7.81085         0.000220      0.000070      0.000208
     -3.33679     -0.84261      7.91664         0.000118     -0.000105     -0.000049
     -1.68333      0.12372      9.79044         0.000182     -0.000103      0.000043
     -1.72128      1.34011      2.46286         0.000431     -0.000225      0.000148
     -1.65897      1.06724      7.30586         0.000396     -0.000250      0.000201
     -0.88638      1.80959      4.88979        -0.000651      0.000938     -0.000384
     -0.79453      3.51148      6.92430        -0.000214      0.000049      0.000554
     -0.74456     -1.38999      7.80050        -0.000458     -0.000367      0.001245
     -0.51108     -1.06699     11.91221         0.000029     -0.000279      0.000039
     -4.57496      1.42801      9.90761         0.000269      0.000414      0.000422
      0.76767     -3.51115      7.72611         0.000359     -0.000550      0.001019
      0.88689      5.51608      6.58286         0.000696     -0.000178     -0.000507
      0.83902      1.15139      2.95212         0.000179     -0.000647      0.000104
      0.90569     -1.86683      9.83541        -0.000245     -0.000288     -0.000563
      0.94654      1.48419      6.78482         0.000196      0.000751     -0.000267
      1.57805     -4.92788      9.81838         0.000204      0.000126     -0.000048
      1.91911     -1.13624      7.52886        -0.000396      0.000831      0.000654
      1.82281     -0.45849      4.84301        -0.000111     -0.004184     -0.007297
     -2.11212      1.00404     12.23492        -0.000254      0.000001      0.000090
     -5.83500     -1.31837      7.22510        -0.000142     -0.000176     -0.000168
     -1.66085      5.96682      7.20229        -0.001775     -0.000433      0.003145
      3.42798      1.19584      3.55220         0.000201      0.000948     -0.000853
      3.75571      0.86751      6.55913         0.000407      0.000034      0.000029
      4.56770      3.37787      6.98254         0.000089     -0.000050     -0.000011
     -4.60531     -1.81757      8.16265        -0.000232      0.000092     -0.000048
     -1.84811     -0.26502      8.21164        -0.000167     -0.000018     -0.000070
     -1.84404     -0.32870     11.34848         0.000063     -0.000339     -0.000098
     -0.64080      5.02025      6.36263        -0.002259      0.001072      0.001248
     -0.55494      1.95308      6.48741        -0.000929      0.000962      0.000209
     -0.51264      1.97708      3.32242        -0.000290     -0.000123      0.000236
      0.73895     -1.95291      8.22894        -0.000793     -0.000575     -0.001243
      0.77401     -1.94861     11.43914        -0.000141     -0.000203      0.000229
      0.93668     -5.00445      8.33226         0.000337      0.000174      0.000066
      2.12959      0.28845      3.34159         0.001411     -0.000648     -0.001720
      4.98307      1.87310      6.45833        -0.000057     -0.000153     -0.000058
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30197097 eV

  ML energy  without entropy=     -320.30197097  ML energy(sigma->0) =     -320.30197097

      MLFF:  cpu time      0.0203: real time      0.0231
     LOOP+:  cpu time      0.0203: real time      0.0231
 Finite differences progress:
  Degree of freedom:  15/126
  Displacement:        1/  2
  Total:              29/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


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

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


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


The static configuration has the point symmetry C_1 .


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

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


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


The dynamic configuration has the point symmetry C_1 .


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

 
 KPOINTS: auto k-points                           

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

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.61614   -14.35432   -12.18899    -0.36409    -0.38338     0.04897
  in kB     -27.11420   -28.58418   -24.27229    -0.72502    -0.76344     0.09751
  external pressure =      -26.66 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.66 kB
  Total+kin.   -27.114     -28.584     -24.272      -0.725      -0.763       0.098
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925        -0.000169      0.001022     -0.000226
     -4.36816      2.20643      9.09076        -0.000159     -0.001342     -0.000886
      0.76779     -1.50740      4.81293        -0.013075     -0.086165     -0.256616
     -0.18013     -1.04183      5.12405         0.000042      0.000691     -0.003270
      0.70327     -1.92676      3.78911         0.010822      0.086945      0.273366
      1.07692     -2.29111      5.51633         0.001233     -0.003991     -0.016282
     -1.09942      5.14300      4.81561        -0.000744      0.000142      0.000941
     -4.19884     -3.35588      7.81085         0.000031      0.000153     -0.000140
     -3.33679     -0.84261      7.91664        -0.000531      0.000662      0.000319
     -1.68333      0.12372      9.79044         0.000045      0.000020     -0.000053
     -1.72128      1.34011      2.46286        -0.000083      0.000324     -0.000370
     -1.65897      1.06724      7.30586         0.000313     -0.000154     -0.000247
     -0.88638      1.80959      4.88979         0.000095     -0.000502      0.000308
     -0.79453      3.51148      6.92430        -0.000164      0.000089     -0.000493
     -0.74456     -1.38999      7.80050        -0.000210     -0.000512     -0.001163
     -0.51108     -1.06699     11.91221        -0.000208     -0.000104      0.000014
     -4.57496      1.42801      9.90761         0.000158      0.000677      0.000864
      0.76767     -3.51115      7.72611         0.000185      0.000498     -0.001335
      0.88689      5.51608      6.58286        -0.000823     -0.000034      0.000041
      0.83902      1.15139      2.95212        -0.000077      0.000710      0.000661
      0.90569     -1.86683      9.83541        -0.000123     -0.000112      0.000527
      0.94654      1.48419      6.78482         0.000118     -0.000140     -0.000798
      1.57805     -4.92788      9.81838        -0.000157     -0.000174      0.000028
      1.91911     -1.13624      7.52886        -0.000473     -0.000242     -0.000566
      1.82281     -0.45849      4.84301         0.000123      0.003295      0.007081
     -2.11212      1.00404     12.23492         0.000237     -0.000380     -0.000013
     -5.83500     -1.31837      7.22510         0.000066      0.000029     -0.000088
     -1.66085      5.96682      7.20229         0.001800      0.000817     -0.003275
      3.42798      1.19584      3.55220        -0.000234     -0.000713      0.000895
      3.75571      0.86751      6.55913        -0.000138     -0.000360      0.000179
      4.56770      3.37787      6.98254        -0.000066     -0.000220      0.000105
     -4.60531     -1.81757      8.16265        -0.000082      0.000129     -0.000005
     -1.84811     -0.26502      8.21164         0.000066     -0.000285      0.000141
     -1.84404     -0.32870     11.34848        -0.000153     -0.000072     -0.000040
     -0.64080      5.02025      6.36263         0.001853     -0.001071     -0.001504
     -0.55494      1.95308      6.48741         0.000977     -0.000627     -0.000590
     -0.51264      1.97708      3.32242         0.000372      0.000465     -0.000070
      0.73895     -1.95291      8.22894         0.000107      0.000305      0.001167
      0.77401     -1.94861     11.43914        -0.000130     -0.000316     -0.000338
      0.93668     -5.00445      8.33226        -0.000096     -0.000264     -0.000153
      2.12959      0.28845      3.34159        -0.001088      0.000993      0.001829
      4.98307      1.87310      6.45833         0.000338     -0.000186      0.000052
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30201560 eV

  ML energy  without entropy=     -320.30201560  ML energy(sigma->0) =     -320.30201560

      MLFF:  cpu time      0.0196: real time      0.0275
     LOOP+:  cpu time      0.0196: real time      0.0275
 Finite differences progress:
  Degree of freedom:  15/126
  Displacement:        2/  2
  Total:              30/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


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

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


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


The static configuration has the point symmetry C_1 .


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

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


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


The dynamic configuration has the point symmetry C_1 .


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

 
 KPOINTS: auto k-points                           

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

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.64152   -14.35153   -11.94350    -0.29526    -0.26102     0.01805
  in kB     -27.16475   -28.57861   -23.78344    -0.58795    -0.51978     0.03595
  external pressure =      -26.51 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.51 kB
  Total+kin.   -27.165     -28.579     -23.783      -0.588      -0.520       0.036
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925        -0.000561      0.000292     -0.002756
     -4.36816      2.20643      9.09076        -0.000478     -0.000483     -0.000029
      0.76779     -1.50740      4.81293         0.068839     -0.065320      0.053855
     -0.18013     -1.04183      5.12405         0.004377     -0.014952      0.015682
      0.70327     -1.92676      3.79911        -0.000852      0.000339     -0.001079
      1.08692     -2.29111      5.51633        -0.073440      0.052207     -0.050064
     -1.09942      5.14300      4.81561        -0.000152     -0.000009     -0.000194
     -4.19884     -3.35588      7.81085         0.000176      0.000180     -0.000009
     -3.33679     -0.84261      7.91664        -0.000352      0.000448      0.000309
     -1.68333      0.12372      9.79044         0.000139     -0.000347      0.000033
     -1.72128      1.34011      2.46286         0.000036     -0.000008     -0.000268
     -1.65897      1.06724      7.30586         0.000491     -0.000352     -0.000257
     -0.88638      1.80959      4.88979        -0.000120     -0.000425      0.000058
     -0.79453      3.51148      6.92430        -0.000331      0.000053      0.000262
     -0.74456     -1.38999      7.80050        -0.000547      0.000297      0.000265
     -0.51108     -1.06699     11.91221        -0.000119     -0.000247     -0.000042
     -4.57496      1.42801      9.90761         0.000850      0.001181      0.000473
      0.76767     -3.51115      7.72611         0.000861      0.000251     -0.000939
      0.88689      5.51608      6.58286        -0.000054     -0.000109     -0.000188
      0.83902      1.15139      2.95212        -0.000394      0.000537      0.000003
      0.90569     -1.86683      9.83541        -0.000285     -0.000132      0.000009
      0.94654      1.48419      6.78482        -0.000100     -0.000053     -0.000291
      1.57805     -4.92788      9.81838        -0.000075     -0.000045     -0.000043
      1.91911     -1.13624      7.52886         0.000021     -0.000289      0.000155
      1.82281     -0.45849      4.84301         0.002486      0.029568     -0.016348
     -2.11212      1.00404     12.23492        -0.000093      0.000063     -0.000144
     -5.83500     -1.31837      7.22510         0.000008     -0.000026     -0.000100
     -1.66085      5.96682      7.20229        -0.000424     -0.000940     -0.000445
      3.42798      1.19584      3.55220         0.001013      0.001142     -0.000336
      3.75571      0.86751      6.55913         0.000611     -0.000170      0.000579
      4.56770      3.37787      6.98254         0.000070     -0.000071     -0.000008
     -4.60531     -1.81757      8.16265        -0.000147      0.000078     -0.000123
     -1.84811     -0.26502      8.21164         0.000239     -0.000381     -0.000386
     -1.84404     -0.32870     11.34848         0.000116     -0.000278     -0.000039
     -0.64080      5.02025      6.36263        -0.000400     -0.000074     -0.000048
     -0.55494      1.95308      6.48741         0.000202     -0.000086     -0.000282
     -0.51264      1.97708      3.32242         0.000335      0.000003      0.000222
      0.73895     -1.95291      8.22894        -0.000852     -0.000435     -0.000971
      0.77401     -1.94861     11.43914        -0.000031     -0.000223      0.000013
      0.93668     -5.00445      8.33226        -0.000142     -0.000163     -0.000017
      2.12959      0.28845      3.34159        -0.000679     -0.000771      0.003511
      4.98307      1.87310      6.45833        -0.000245     -0.000247     -0.000024
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30302802 eV

  ML energy  without entropy=     -320.30302802  ML energy(sigma->0) =     -320.30302802

      MLFF:  cpu time      0.0197: real time      0.0246
     LOOP+:  cpu time      0.0197: real time      0.0246
 Finite differences progress:
  Degree of freedom:  16/126
  Displacement:        1/  2
  Total:              31/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


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

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


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


The static configuration has the point symmetry C_1 .


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

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


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


The dynamic configuration has the point symmetry C_1 .


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

 
 KPOINTS: auto k-points                           

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

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.58638   -14.30119   -11.85444    -0.41755    -0.32860     0.11035
  in kB     -27.05495   -28.47837   -23.60609    -0.83148    -0.65435     0.21975
  external pressure =      -26.38 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.38 kB
  Total+kin.   -27.055     -28.478     -23.606      -0.831      -0.654       0.220
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925         0.000626      0.000166      0.002578
     -4.36816      2.20643      9.09076         0.000608      0.000782      0.000429
      0.76779     -1.50740      4.81293        -0.066814      0.064784     -0.053922
     -0.18013     -1.04183      5.12405        -0.004126      0.015029     -0.015727
      0.70327     -1.92676      3.79911         0.001024     -0.000425      0.001122
      1.06692     -2.29111      5.51633         0.072213     -0.052382      0.050108
     -1.09942      5.14300      4.81561        -0.000336     -0.000079      0.000084
     -4.19884     -3.35588      7.81085         0.000073      0.000034      0.000075
     -3.33679     -0.84261      7.91664        -0.000059      0.000110     -0.000045
     -1.68333      0.12372      9.79044         0.000077      0.000291     -0.000038
     -1.72128      1.34011      2.46286         0.000335      0.000071      0.000051
     -1.65897      1.06724      7.30586         0.000197     -0.000017      0.000220
     -0.88638      1.80959      4.88979        -0.000443      0.000854     -0.000143
     -0.79453      3.51148      6.92430        -0.000032      0.000061     -0.000194
     -0.74456     -1.38999      7.80050        -0.000154     -0.001175     -0.000166
     -0.51108     -1.06699     11.91221        -0.000057     -0.000134      0.000096
     -4.57496      1.42801      9.90761        -0.000419     -0.000074      0.000770
      0.76767     -3.51115      7.72611        -0.000300     -0.000343      0.000666
      0.88689      5.51608      6.58286        -0.000081     -0.000113     -0.000270
      0.83902      1.15139      2.95212         0.000450     -0.000454      0.000722
      0.90569     -1.86683      9.83541        -0.000082     -0.000267     -0.000047
      0.94654      1.48419      6.78482         0.000425      0.000714     -0.000737
      1.57805     -4.92788      9.81838         0.000123     -0.000004      0.000031
      1.91911     -1.13624      7.52886        -0.000848      0.000908     -0.000003
      1.82281     -0.45849      4.84301        -0.002053     -0.029620      0.016458
     -2.11212      1.00404     12.23492         0.000075     -0.000427      0.000211
     -5.83500     -1.31837      7.22510        -0.000086     -0.000122     -0.000164
     -1.66085      5.96682      7.20229         0.000442      0.001269      0.000310
      3.42798      1.19584      3.55220        -0.001016     -0.000872      0.000367
      3.75571      0.86751      6.55913        -0.000351     -0.000173     -0.000369
      4.56770      3.37787      6.98254        -0.000049     -0.000202      0.000099
     -4.60531     -1.81757      8.16265        -0.000159      0.000147      0.000066
     -1.84811     -0.26502      8.21164        -0.000349      0.000075      0.000482
     -1.84404     -0.32870     11.34848        -0.000200     -0.000142     -0.000102
     -0.64080      5.02025      6.36263        -0.000050      0.000115     -0.000181
     -0.55494      1.95308      6.48741        -0.000130      0.000428     -0.000108
     -0.51264      1.97708      3.32242        -0.000257      0.000379     -0.000057
      0.73895     -1.95291      8.22894         0.000206      0.000131      0.000846
      0.77401     -1.94861     11.43914        -0.000241     -0.000295     -0.000118
      0.93668     -5.00445      8.33226         0.000386      0.000068     -0.000069
      2.12959      0.28845      3.34159         0.000904      0.000979     -0.003346
      4.98307      1.87310      6.45833         0.000533     -0.000073      0.000014
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30303081 eV

  ML energy  without entropy=     -320.30303081  ML energy(sigma->0) =     -320.30303081

      MLFF:  cpu time      0.0197: real time      0.0249
     LOOP+:  cpu time      0.0197: real time      0.0249
 Finite differences progress:
  Degree of freedom:  16/126
  Displacement:        2/  2
  Total:              32/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


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

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


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


The static configuration has the point symmetry C_1 .


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

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


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


The dynamic configuration has the point symmetry C_1 .


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

 
 KPOINTS: auto k-points                           

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

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.57758   -14.14945   -11.81676    -0.39178    -0.41049     0.09708
  in kB     -27.03742   -28.17621   -23.53104    -0.78016    -0.81743     0.19332
  external pressure =      -26.25 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.25 kB
  Total+kin.   -27.037     -28.176     -23.531      -0.780      -0.817       0.193
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925         0.001410      0.002056     -0.001332
     -4.36816      2.20643      9.09076        -0.000298      0.000019     -0.000097
      0.76779     -1.50740      4.81293        -0.054321      0.169750     -0.114118
     -0.18013     -1.04183      5.12405        -0.005806      0.005908     -0.006776
      0.70327     -1.92676      3.79911         0.002067     -0.013376      0.004219
      1.07692     -2.28111      5.51633         0.053764     -0.186041      0.127980
     -1.09942      5.14300      4.81561        -0.000253     -0.000058      0.000057
     -4.19884     -3.35588      7.81085         0.000120     -0.000109      0.000213
     -3.33679     -0.84261      7.91664        -0.000037      0.000209     -0.000095
     -1.68333      0.12372      9.79044         0.000048      0.000400      0.000057
     -1.72128      1.34011      2.46286         0.000503     -0.000271      0.000205
     -1.65897      1.06724      7.30586         0.000761     -0.000097      0.000002
     -0.88638      1.80959      4.88979        -0.000571      0.000847     -0.000206
     -0.79453      3.51148      6.92430        -0.000054     -0.000361     -0.000069
     -0.74456     -1.38999      7.80050         0.000506     -0.000899     -0.000010
     -0.51108     -1.06699     11.91221        -0.000285     -0.000195      0.000037
     -4.57496      1.42801      9.90761         0.000530      0.001540      0.000393
      0.76767     -3.51115      7.72611        -0.000144      0.001232     -0.002149
      0.88689      5.51608      6.58286         0.000136      0.000115     -0.000147
      0.83902      1.15139      2.95212        -0.000451     -0.000060      0.000299
      0.90569     -1.86683      9.83541        -0.000311     -0.000076      0.000287
      0.94654      1.48419      6.78482         0.000273      0.000050     -0.000127
      1.57805     -4.92788      9.81838         0.000317     -0.000214      0.000438
      1.91911     -1.13624      7.52886        -0.001443     -0.000239     -0.001719
      1.82281     -0.45849      4.84301         0.005916      0.021169     -0.013791
     -2.11212      1.00404     12.23492         0.000625     -0.000850      0.000004
     -5.83500     -1.31837      7.22510        -0.000078     -0.000026     -0.000169
     -1.66085      5.96682      7.20229        -0.000416     -0.000105     -0.000273
      3.42798      1.19584      3.55220         0.000020      0.000533     -0.000210
      3.75571      0.86751      6.55913         0.000549      0.000211      0.000526
      4.56770      3.37787      6.98254         0.000309      0.000070     -0.000167
     -4.60531     -1.81757      8.16265        -0.000215     -0.000205     -0.000100
     -1.84811     -0.26502      8.21164        -0.000368     -0.000027      0.000430
     -1.84404     -0.32870     11.34848        -0.000073     -0.000056     -0.000591
     -0.64080      5.02025      6.36263        -0.000642      0.000146      0.000268
     -0.55494      1.95308      6.48741        -0.000544     -0.000148     -0.000330
     -0.51264      1.97708      3.32242        -0.000545      0.000771     -0.000308
      0.73895     -1.95291      8.22894        -0.000941     -0.002060      0.003260
      0.77401     -1.94861     11.43914        -0.000061     -0.000086     -0.000103
      0.93668     -5.00445      8.33226        -0.000400      0.001492     -0.000150
      2.12959      0.28845      3.34159         0.000841     -0.000466      0.004175
      4.98307      1.87310      6.45833        -0.000438     -0.000494      0.000185
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30246716 eV

  ML energy  without entropy=     -320.30246716  ML energy(sigma->0) =     -320.30246716

      MLFF:  cpu time      0.0197: real time      0.0382
     LOOP+:  cpu time      0.0197: real time      0.0382
 Finite differences progress:
  Degree of freedom:  17/126
  Displacement:        1/  2
  Total:              33/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


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

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


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


The static configuration has the point symmetry C_1 .


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

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


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


The dynamic configuration has the point symmetry C_1 .


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

 
 KPOINTS: auto k-points                           

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

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.64750   -14.50319   -11.97675    -0.32288    -0.18222     0.03408
  in kB     -27.17666   -28.88062   -23.84965    -0.64296    -0.36286     0.06787
  external pressure =      -26.64 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.64 kB
  Total+kin.   -27.177     -28.881     -23.850      -0.643      -0.363       0.068
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925        -0.001227     -0.001473      0.001300
     -4.36816      2.20643      9.09076         0.000406      0.000199      0.000509
      0.76779     -1.50740      4.81293         0.051982     -0.165251      0.107601
     -0.18013     -1.04183      5.12405         0.006030     -0.006124      0.006704
      0.70327     -1.92676      3.79911        -0.001761      0.013144     -0.003986
      1.07692     -2.30111      5.51633        -0.050870      0.181166     -0.121235
     -1.09942      5.14300      4.81561        -0.000234     -0.000029     -0.000166
     -4.19884     -3.35588      7.81085         0.000133      0.000319     -0.000142
     -3.33679     -0.84261      7.91664        -0.000379      0.000361      0.000364
     -1.68333      0.12372      9.79044         0.000174     -0.000469     -0.000067
     -1.72128      1.34011      2.46286        -0.000128      0.000331     -0.000417
     -1.65897      1.06724      7.30586        -0.000061     -0.000282     -0.000046
     -0.88638      1.80959      4.88979         0.000009     -0.000415      0.000119
     -0.79453      3.51148      6.92430        -0.000313      0.000478      0.000144
     -0.74456     -1.38999      7.80050        -0.001202      0.000015      0.000137
     -0.51108     -1.06699     11.91221         0.000109     -0.000188      0.000013
     -4.57496      1.42801      9.90761        -0.000092     -0.000382      0.000820
      0.76767     -3.51115      7.72611         0.000706     -0.001278      0.001829
      0.88689      5.51608      6.58286        -0.000269     -0.000340     -0.000318
      0.83902      1.15139      2.95212         0.000527      0.000085      0.000476
      0.90569     -1.86683      9.83541        -0.000056     -0.000331     -0.000336
      0.94654      1.48419      6.78482         0.000069      0.000570     -0.000928
      1.57805     -4.92788      9.81838        -0.000282      0.000168     -0.000452
      1.91911     -1.13624      7.52886         0.000565      0.000868      0.001850
      1.82281     -0.45849      4.84301        -0.005401     -0.021168      0.013503
     -2.11212      1.00404     12.23492        -0.000652      0.000476      0.000073
     -5.83500     -1.31837      7.22510         0.000001     -0.000126     -0.000097
     -1.66085      5.96682      7.20229         0.000414      0.000447      0.000189
      3.42798      1.19584      3.55220        -0.000052     -0.000286      0.000271
      3.75571      0.86751      6.55913        -0.000319     -0.000554     -0.000334
      4.56770      3.37787      6.98254        -0.000292     -0.000344      0.000253
     -4.60531     -1.81757      8.16265        -0.000090      0.000436      0.000044
     -1.84811     -0.26502      8.21164         0.000273     -0.000303     -0.000368
     -1.84404     -0.32870     11.34848        -0.000005     -0.000366      0.000453
     -0.64080      5.02025      6.36263         0.000195     -0.000112     -0.000493
     -0.55494      1.95308      6.48741         0.000587      0.000484     -0.000065
     -0.51264      1.97708      3.32242         0.000611     -0.000393      0.000474
      0.73895     -1.95291      8.22894         0.000254      0.001759     -0.003330
      0.77401     -1.94861     11.43914        -0.000211     -0.000433     -0.000003
      0.93668     -5.00445      8.33226         0.000665     -0.001612      0.000046
      2.12959      0.28845      3.34159        -0.000554      0.000772     -0.004200
      4.98307      1.87310      6.45833         0.000739      0.000179     -0.000190
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30248376 eV

  ML energy  without entropy=     -320.30248376  ML energy(sigma->0) =     -320.30248376

      MLFF:  cpu time      0.0198: real time      0.0267
     LOOP+:  cpu time      0.0198: real time      0.0267
 Finite differences progress:
  Degree of freedom:  17/126
  Displacement:        2/  2
  Total:              34/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


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

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


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


The static configuration has the point symmetry C_1 .


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

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


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


The dynamic configuration has the point symmetry C_1 .


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

 
 KPOINTS: auto k-points                           

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

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.63565   -14.40456   -12.01498    -0.32387    -0.18854     0.01940
  in kB     -27.15307   -28.68421   -23.92578    -0.64494    -0.37544     0.03864
  external pressure =      -26.59 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.59 kB
  Total+kin.   -27.153     -28.684     -23.926      -0.645      -0.375       0.039
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925         0.000125      0.001608     -0.003030
     -4.36816      2.20643      9.09076        -0.000868     -0.001009     -0.000934
      0.76779     -1.50740      4.81293         0.044029     -0.118524      0.148828
     -0.18013     -1.04183      5.12405        -0.001457      0.008707     -0.008524
      0.70327     -1.92676      3.79911         0.009176     -0.015346      0.016208
      1.07692     -2.29111      5.52633        -0.048858      0.121705     -0.158656
     -1.09942      5.14300      4.81561        -0.000101      0.000141     -0.000094
     -4.19884     -3.35588      7.81085         0.000030      0.000082     -0.000031
     -3.33679     -0.84261      7.91664         0.000150      0.000283      0.000082
     -1.68333      0.12372      9.79044        -0.000118      0.000282      0.000177
     -1.72128      1.34011      2.46286         0.000086      0.000431     -0.000327
     -1.65897      1.06724      7.30586         0.000786     -0.000766      0.000015
     -0.88638      1.80959      4.88979        -0.000075      0.000063      0.000330
     -0.79453      3.51148      6.92430        -0.000015     -0.000050     -0.000159
     -0.74456     -1.38999      7.80050         0.000120     -0.000612     -0.000501
     -0.51108     -1.06699     11.91221         0.000103     -0.000415     -0.000244
     -4.57496      1.42801      9.90761         0.000456      0.000721      0.001273
      0.76767     -3.51115      7.72611         0.000600      0.000607     -0.000360
      0.88689      5.51608      6.58286         0.000045     -0.000265     -0.000571
      0.83902      1.15139      2.95212         0.000135      0.000554      0.000003
      0.90569     -1.86683      9.83541         0.000065     -0.000169     -0.000485
      0.94654      1.48419      6.78482         0.000052     -0.000372     -0.000270
      1.57805     -4.92788      9.81838         0.000005      0.000212     -0.000150
      1.91911     -1.13624      7.52886        -0.000035     -0.000091      0.002317
      1.82281     -0.45849      4.84301        -0.001503      0.003765     -0.002911
     -2.11212      1.00404     12.23492        -0.000641      0.000306     -0.000009
     -5.83500     -1.31837      7.22510         0.000029      0.000086     -0.000261
     -1.66085      5.96682      7.20229        -0.000290      0.000394     -0.000409
      3.42798      1.19584      3.55220         0.000285      0.000323      0.000159
      3.75571      0.86751      6.55913        -0.000572     -0.001310      0.000139
      4.56770      3.37787      6.98254         0.000136      0.000079     -0.000067
     -4.60531     -1.81757      8.16265        -0.000081     -0.000023      0.000284
     -1.84811     -0.26502      8.21164        -0.000205      0.000249      0.000517
     -1.84404     -0.32870     11.34848        -0.000314     -0.000020      0.000292
     -0.64080      5.02025      6.36263        -0.000140     -0.000087      0.000018
     -0.55494      1.95308      6.48741         0.000313      0.000014     -0.000543
     -0.51264      1.97708      3.32242         0.000394     -0.000436      0.000396
      0.73895     -1.95291      8.22894        -0.002218      0.001689      0.005721
      0.77401     -1.94861     11.43914        -0.000147     -0.000356      0.000099
      0.93668     -5.00445      8.33226         0.000642     -0.002690      0.001116
      2.12959      0.28845      3.34159         0.000247      0.000762      0.000671
      4.98307      1.87310      6.45833        -0.000373     -0.000520     -0.000110
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30259839 eV

  ML energy  without entropy=     -320.30259839  ML energy(sigma->0) =     -320.30259839

      MLFF:  cpu time      0.0201: real time      0.0246
     LOOP+:  cpu time      0.0201: real time      0.0246
 Finite differences progress:
  Degree of freedom:  18/126
  Displacement:        1/  2
  Total:              35/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


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

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


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


The static configuration has the point symmetry C_1 .


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

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


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


The dynamic configuration has the point symmetry C_1 .


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

 
 KPOINTS: auto k-points                           

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

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.58988   -14.24537   -11.78377    -0.39206    -0.40297     0.11065
  in kB     -27.06191   -28.36721   -23.46535    -0.78073    -0.80245     0.22034
  external pressure =      -26.30 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.30 kB
  Total+kin.   -27.062     -28.367     -23.465      -0.781      -0.802       0.220
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925        -0.000051     -0.001154      0.002820
     -4.36816      2.20643      9.09076         0.001044      0.001373      0.001348
      0.76779     -1.50740      4.81293        -0.045545      0.124197     -0.151304
     -0.18013     -1.04183      5.12405         0.001723     -0.009117      0.008589
      0.70327     -1.92676      3.79911        -0.009151      0.015623     -0.016321
      1.07692     -2.29111      5.50633         0.051359     -0.127501      0.160980
     -1.09942      5.14300      4.81561        -0.000380     -0.000225     -0.000030
     -4.19884     -3.35588      7.81085         0.000214      0.000132      0.000098
     -3.33679     -0.84261      7.91664        -0.000571      0.000277      0.000182
     -1.68333      0.12372      9.79044         0.000338     -0.000345     -0.000177
     -1.72128      1.34011      2.46286         0.000276     -0.000357      0.000100
     -1.65897      1.06724      7.30586        -0.000092      0.000393     -0.000049
     -0.88638      1.80959      4.88979        -0.000485      0.000365     -0.000413
     -0.79453      3.51148      6.92430        -0.000344      0.000158      0.000222
     -0.74456     -1.38999      7.80050        -0.000816     -0.000268      0.000632
     -0.51108     -1.06699     11.91221        -0.000277      0.000030      0.000289
     -4.57496      1.42801      9.90761        -0.000023      0.000405     -0.000013
      0.76767     -3.51115      7.72611         0.000009     -0.000552      0.000017
      0.88689      5.51608      6.58286        -0.000166      0.000040      0.000102
      0.83902      1.15139      2.95212        -0.000086     -0.000481      0.000730
      0.90569     -1.86683      9.83541        -0.000431     -0.000231      0.000441
      0.94654      1.48419      6.78482         0.000282      0.000976     -0.000758
      1.57805     -4.92788      9.81838         0.000034     -0.000252      0.000136
      1.91911     -1.13624      7.52886        -0.000828      0.000631     -0.002050
      1.82281     -0.45849      4.84301         0.001858     -0.004332      0.002954
     -2.11212      1.00404     12.23492         0.000617     -0.000695      0.000090
     -5.83500     -1.31837      7.22510        -0.000103     -0.000236     -0.000002
     -1.66085      5.96682      7.20229         0.000290     -0.000064      0.000273
      3.42798      1.19584      3.55220        -0.000277     -0.000035     -0.000105
      3.75571      0.86751      6.55913         0.000816      0.000960      0.000074
      4.56770      3.37787      6.98254        -0.000118     -0.000354      0.000154
     -4.60531     -1.81757      8.16265        -0.000221      0.000250     -0.000338
     -1.84811     -0.26502      8.21164         0.000109     -0.000569     -0.000445
     -1.84404     -0.32870     11.34848         0.000232     -0.000389     -0.000442
     -0.64080      5.02025      6.36263        -0.000308      0.000119     -0.000224
     -0.55494      1.95308      6.48741        -0.000249      0.000310      0.000156
     -0.51264      1.97708      3.32242        -0.000312      0.000804     -0.000226
      0.73895     -1.95291      8.22894         0.001495     -0.001851     -0.005659
      0.77401     -1.94861     11.43914        -0.000125     -0.000164     -0.000203
      0.93668     -5.00445      8.33226        -0.000391      0.002483     -0.001195
      2.12959      0.28845      3.34159        -0.000002     -0.000557     -0.000526
      4.98307      1.87310      6.45833         0.000655      0.000202      0.000091
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30259045 eV

  ML energy  without entropy=     -320.30259045  ML energy(sigma->0) =     -320.30259045

      MLFF:  cpu time      0.0194: real time      0.0276
     LOOP+:  cpu time      0.0194: real time      0.0276
 Finite differences progress:
  Degree of freedom:  18/126
  Displacement:        2/  2
  Total:              36/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


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

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


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


The static configuration has the point symmetry C_1 .


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

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


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


The dynamic configuration has the point symmetry C_1 .


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

 
 KPOINTS: auto k-points                           

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

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.55078   -14.32499   -11.68186    -0.35047    -0.29464     0.06452
  in kB     -26.98405   -28.52576   -23.26242    -0.69789    -0.58673     0.12848
  external pressure =      -26.26 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.26 kB
  Total+kin.   -26.984     -28.526     -23.262      -0.698      -0.587       0.128
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925        -0.000439      0.000692     -0.000062
     -4.36816      2.20643      9.09076         0.000487     -0.000068      0.000052
      0.76779     -1.50740      4.81293         0.000116     -0.000371      0.000121
     -0.18013     -1.04183      5.12405         0.000027      0.000012     -0.000156
      0.70327     -1.92676      3.79911        -0.000096     -0.000070      0.000520
      1.07692     -2.29111      5.51633         0.000191     -0.000035      0.000153
     -1.08942      5.14300      4.81561        -0.093663      0.009008      0.001992
     -4.19884     -3.35588      7.81085        -0.005758     -0.007273     -0.006219
     -3.33679     -0.84261      7.91664         0.010816      0.008707     -0.014753
     -1.68333      0.12372      9.79044         0.002265      0.001506      0.000429
     -1.72128      1.34011      2.46286        -0.000825     -0.001002     -0.000338
     -1.65897      1.06724      7.30586         0.002081      0.001928     -0.001333
     -0.88638      1.80959      4.88979        -0.001170     -0.000017     -0.000121
     -0.79453      3.51148      6.92430        -0.006241      0.000647     -0.000286
     -0.74456     -1.38999      7.80050         0.003218     -0.001575     -0.000133
     -0.51108     -1.06699     11.91221         0.004788     -0.001051      0.001298
     -4.57496      1.42801      9.90761        -0.000343     -0.000302      0.000449
      0.76767     -3.51115      7.72611         0.000656      0.000095     -0.000007
      0.88689      5.51608      6.58286         0.014281      0.007611      0.016906
      0.83902      1.15139      2.95212         0.001144     -0.001838      0.000081
      0.90569     -1.86683      9.83541         0.001424     -0.000256      0.001782
      0.94654      1.48419      6.78482         0.000948     -0.000326     -0.000602
      1.57805     -4.92788      9.81838        -0.000024      0.000304      0.000416
      1.91911     -1.13624      7.52886         0.000031      0.000130      0.000178
      1.82281     -0.45849      4.84301         0.000772     -0.000378     -0.000951
     -2.11212      1.00404     12.23492         0.000458      0.002441      0.001551
     -5.83500     -1.31837      7.22510        -0.000187     -0.000970      0.014144
     -1.66085      5.96682      7.20229        -0.002465     -0.005329     -0.012021
      3.42798      1.19584      3.55220        -0.000857     -0.000764     -0.000304
      3.75571      0.86751      6.55913         0.000319     -0.000002      0.000214
      4.56770      3.37787      6.98254         0.000483      0.000859      0.001071
     -4.60531     -1.81757      8.16265         0.049369     -0.002470     -0.061668
     -1.84811     -0.26502      8.21164        -0.010404     -0.004324     -0.001104
     -1.84404     -0.32870     11.34848        -0.009981     -0.007630     -0.000011
     -0.64080      5.02025      6.36263         0.045900     -0.004918      0.063344
     -0.55494      1.95308      6.48741        -0.000713      0.001009      0.001775
     -0.51264      1.97708      3.32242         0.001823      0.005331     -0.001946
      0.73895     -1.95291      8.22894        -0.002723      0.000826     -0.001132
      0.77401     -1.94861     11.43914        -0.006994     -0.000941     -0.003602
      0.93668     -5.00445      8.33226         0.001043     -0.001464     -0.001552
      2.12959      0.28845      3.34159        -0.000299      0.003621      0.002262
      4.98307      1.87310      6.45833         0.000538     -0.001353     -0.000440
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30292289 eV

  ML energy  without entropy=     -320.30292289  ML energy(sigma->0) =     -320.30292289

      MLFF:  cpu time      0.0198: real time      0.0273
     LOOP+:  cpu time      0.0198: real time      0.0273
 Finite differences progress:
  Degree of freedom:  19/126
  Displacement:        1/  2
  Total:              37/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


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

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


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


The static configuration has the point symmetry C_1 .


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

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


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


The dynamic configuration has the point symmetry C_1 .


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

 
 KPOINTS: auto k-points                           

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

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.67700   -14.32755   -12.11443    -0.36284    -0.29503     0.06485
  in kB     -27.23541   -28.53086   -24.12380    -0.72254    -0.58749     0.12913
  external pressure =      -26.63 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.63 kB
  Total+kin.   -27.235     -28.531     -24.124      -0.723      -0.587       0.129
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925         0.000512     -0.000270     -0.000137
     -4.36816      2.20643      9.09076        -0.000357      0.000377      0.000317
      0.76779     -1.50740      4.81293         0.000528      0.000068     -0.000067
     -0.18013     -1.04183      5.12405         0.000119     -0.000133      0.000173
      0.70327     -1.92676      3.79911         0.000262     -0.000024     -0.000509
      1.07692     -2.29111      5.51633         0.000006     -0.000017     -0.000126
     -1.10942      5.14300      4.81561         0.094544     -0.009265     -0.001974
     -4.19884     -3.35588      7.81085         0.005971      0.007513      0.006283
     -3.33679     -0.84261      7.91664        -0.011168     -0.008045      0.014776
     -1.68333      0.12372      9.79044        -0.002060     -0.001575     -0.000448
     -1.72128      1.34011      2.46286         0.001212      0.001080      0.000124
     -1.65897      1.06724      7.30586        -0.001388     -0.002280      0.001297
     -0.88638      1.80959      4.88979         0.000611      0.000490      0.000038
     -0.79453      3.51148      6.92430         0.005881     -0.000490      0.000322
     -0.74456     -1.38999      7.80050        -0.003940      0.000701      0.000260
     -0.51108     -1.06699     11.91221        -0.004951      0.000662     -0.001254
     -4.57496      1.42801      9.90761         0.000782      0.001402      0.000817
      0.76767     -3.51115      7.72611        -0.000108     -0.000197     -0.000280
      0.88689      5.51608      6.58286        -0.014272     -0.007789     -0.017086
      0.83902      1.15139      2.95212        -0.001083      0.001930      0.000628
      0.90569     -1.86683      9.83541        -0.001779     -0.000140     -0.001801
      0.94654      1.48419      6.78482        -0.000643      0.001025     -0.000413
      1.57805     -4.92788      9.81838         0.000077     -0.000350     -0.000429
      1.91911     -1.13624      7.52886        -0.000881      0.000485     -0.000051
      1.82281     -0.45849      4.84301        -0.000226      0.000154      0.000952
     -2.11212      1.00404     12.23492        -0.000481     -0.002807     -0.001484
     -5.83500     -1.31837      7.22510         0.000187      0.000863     -0.014431
     -1.66085      5.96682      7.20229         0.002528      0.005634      0.011833
      3.42798      1.19584      3.55220         0.000840      0.001020      0.000319
      3.75571      0.86751      6.55913        -0.000052     -0.000325      0.000003
      4.56770      3.37787      6.98254        -0.000443     -0.001111     -0.000983
     -4.60531     -1.81757      8.16265        -0.050476      0.002690      0.061363
     -1.84811     -0.26502      8.21164         0.010362      0.004055      0.001204
     -1.84404     -0.32870     11.34848         0.009941      0.007234     -0.000117
     -0.64080      5.02025      6.36263        -0.047198      0.004968     -0.063431
     -0.55494      1.95308      6.48741         0.000787     -0.000799     -0.002176
     -0.51264      1.97708      3.32242        -0.001782     -0.005056      0.002110
      0.73895     -1.95291      8.22894         0.002052     -0.001114      0.001019
      0.77401     -1.94861     11.43914         0.006606      0.000390      0.003469
      0.93668     -5.00445      8.33226        -0.000785      0.001366      0.001469
      2.12959      0.28845      3.34159         0.000528     -0.003341     -0.002006
      4.98307      1.87310      6.45833        -0.000263      0.001020      0.000426
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30292320 eV

  ML energy  without entropy=     -320.30292320  ML energy(sigma->0) =     -320.30292320

      MLFF:  cpu time      0.0201: real time      0.0231
     LOOP+:  cpu time      0.0201: real time      0.0231
 Finite differences progress:
  Degree of freedom:  19/126
  Displacement:        2/  2
  Total:              38/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


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

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


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


The static configuration has the point symmetry C_1 .


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

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


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


The dynamic configuration has the point symmetry C_1 .


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

 
 KPOINTS: auto k-points                           

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

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.60364   -14.34564   -11.94322    -0.33930    -0.29440     0.06237
  in kB     -27.08931   -28.56689   -23.78287    -0.67565    -0.58626     0.12420
  external pressure =      -26.48 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.48 kB
  Total+kin.   -27.089     -28.567     -23.783      -0.676      -0.586       0.124
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925         0.001698     -0.001165     -0.000547
     -4.36816      2.20643      9.09076        -0.000087     -0.002046      0.001181
      0.76779     -1.50740      4.81293         0.000757      0.000026     -0.000253
     -0.18013     -1.04183      5.12405         0.000106      0.000383     -0.000034
      0.70327     -1.92676      3.79911         0.000362      0.000284     -0.000175
      1.07692     -2.29111      5.51633         0.000134     -0.000040      0.000198
     -1.09942      5.15300      4.81561         0.009239     -0.055544      0.005669
     -4.19884     -3.35588      7.81085        -0.005892      0.009967      0.017517
     -3.33679     -0.84261      7.91664         0.012104     -0.000506     -0.010092
     -1.68333      0.12372      9.79044         0.001356      0.000176     -0.000046
     -1.72128      1.34011      2.46286         0.002097      0.001618      0.001389
     -1.65897      1.06724      7.30586         0.002757      0.004412     -0.002237
     -0.88638      1.80959      4.88979        -0.000675      0.003876     -0.000099
     -0.79453      3.51148      6.92430        -0.002819      0.010001     -0.016536
     -0.74456     -1.38999      7.80050         0.001324     -0.000768     -0.000355
     -0.51108     -1.06699     11.91221         0.000326     -0.000436      0.000129
     -4.57496      1.42801      9.90761        -0.000490      0.002405      0.000074
      0.76767     -3.51115      7.72611         0.000539      0.000549      0.000089
      0.88689      5.51608      6.58286         0.004509     -0.005625      0.004680
      0.83902      1.15139      2.95212        -0.003172      0.003627      0.001051
      0.90569     -1.86683      9.83541        -0.000326     -0.000598     -0.000765
      0.94654      1.48419      6.78482        -0.003163      0.003355     -0.000963
      1.57805     -4.92788      9.81838         0.000434      0.000320      0.000807
      1.91911     -1.13624      7.52886        -0.000463      0.000477      0.000000
      1.82281     -0.45849      4.84301        -0.000880      0.000572      0.001742
     -2.11212      1.00404     12.23492         0.000309      0.000141      0.000797
     -5.83500     -1.31837      7.22510        -0.003242     -0.005668     -0.006453
     -1.66085      5.96682      7.20229        -0.002822      0.000086      0.013173
      3.42798      1.19584      3.55220         0.000353      0.001159      0.000954
      3.75571      0.86751      6.55913         0.000404      0.000259      0.000569
      4.56770      3.37787      6.98254         0.000377     -0.000895      0.000944
     -4.60531     -1.81757      8.16265        -0.003847      0.031568      0.013321
     -1.84811     -0.26502      8.21164        -0.006264     -0.003588      0.001363
     -1.84404     -0.32870     11.34848        -0.001966     -0.001076     -0.001102
     -0.64080      5.02025      6.36263        -0.004778      0.032836     -0.018446
     -0.55494      1.95308      6.48741         0.001624     -0.012767      0.000902
     -0.51264      1.97708      3.32242         0.000121     -0.011923     -0.001376
      0.73895     -1.95291      8.22894        -0.001223      0.000207     -0.000153
      0.77401     -1.94861     11.43914         0.000880      0.002024      0.000193
      0.93668     -5.00445      8.33226        -0.000517     -0.001405     -0.001335
      2.12959      0.28845      3.34159         0.002909     -0.005808     -0.003639
      4.98307      1.87310      6.45833        -0.002092     -0.000470     -0.002136
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30311598 eV

  ML energy  without entropy=     -320.30311598  ML energy(sigma->0) =     -320.30311598

      MLFF:  cpu time      0.0207: real time      0.0217
     LOOP+:  cpu time      0.0207: real time      0.0217
 Finite differences progress:
  Degree of freedom:  20/126
  Displacement:        1/  2
  Total:              39/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


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

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


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


The static configuration has the point symmetry C_1 .


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

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


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


The dynamic configuration has the point symmetry C_1 .


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

 
 KPOINTS: auto k-points                           

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

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.62215   -14.30821   -11.85769    -0.37441    -0.29514     0.06652
  in kB     -27.12617   -28.49234   -23.61256    -0.74558    -0.58772     0.13246
  external pressure =      -26.41 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.41 kB
  Total+kin.   -27.126     -28.492     -23.613      -0.746      -0.588       0.132
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925        -0.001632      0.001587      0.000342
     -4.36816      2.20643      9.09076         0.000229      0.002405     -0.000831
      0.76779     -1.50740      4.81293        -0.000107     -0.000345      0.000297
     -0.18013     -1.04183      5.12405         0.000041     -0.000503      0.000051
      0.70327     -1.92676      3.79911        -0.000190     -0.000367      0.000184
      1.07692     -2.29111      5.51633         0.000064     -0.000012     -0.000168
     -1.09942      5.13300      4.81561        -0.009037      0.055053     -0.005779
     -4.19884     -3.35588      7.81085         0.006243     -0.009774     -0.017657
     -3.33679     -0.84261      7.91664        -0.012490      0.000988      0.010301
     -1.68333      0.12372      9.79044        -0.001137     -0.000272      0.000037
     -1.72128      1.34011      2.46286        -0.001707     -0.001548     -0.001608
     -1.65897      1.06724      7.30586        -0.002077     -0.004772      0.002212
     -0.88638      1.80959      4.88979         0.000129     -0.003408      0.000019
     -0.79453      3.51148      6.92430         0.002456     -0.009923      0.016813
     -0.74456     -1.38999      7.80050        -0.002043     -0.000108      0.000486
     -0.51108     -1.06699     11.91221        -0.000502      0.000050     -0.000083
     -4.57496      1.42801      9.90761         0.000880     -0.001335      0.001234
      0.76767     -3.51115      7.72611         0.000011     -0.000646     -0.000370
      0.88689      5.51608      6.58286        -0.004685      0.005323     -0.005170
      0.83902      1.15139      2.95212         0.003230     -0.003543     -0.000354
      0.90569     -1.86683      9.83541        -0.000034      0.000204      0.000746
      0.94654      1.48419      6.78482         0.003484     -0.002675     -0.000038
      1.57805     -4.92788      9.81838        -0.000382     -0.000365     -0.000818
      1.91911     -1.13624      7.52886        -0.000389      0.000138      0.000132
      1.82281     -0.45849      4.84301         0.001419     -0.000791     -0.001740
     -2.11212      1.00404     12.23492        -0.000330     -0.000528     -0.000733
     -5.83500     -1.31837      7.22510         0.003202      0.005517      0.006214
     -1.66085      5.96682      7.20229         0.002818      0.000183     -0.013295
      3.42798      1.19584      3.55220        -0.000366     -0.000908     -0.000946
      3.75571      0.86751      6.55913        -0.000134     -0.000584     -0.000348
      4.56770      3.37787      6.98254        -0.000338      0.000644     -0.000851
     -4.60531     -1.81757      8.16265         0.003108     -0.031037     -0.012163
     -1.84811     -0.26502      8.21164         0.006232      0.003319     -0.001258
     -1.84404     -0.32870     11.34848         0.001935      0.000725      0.000945
     -0.64080      5.02025      6.36263         0.003944     -0.032389      0.016991
     -0.55494      1.95308      6.48741        -0.001554      0.013027     -0.001350
     -0.51264      1.97708      3.32242        -0.000075      0.012233      0.001602
      0.73895     -1.95291      8.22894         0.000562     -0.000504      0.000041
      0.77401     -1.94861     11.43914        -0.001224     -0.002583     -0.000326
      0.93668     -5.00445      8.33226         0.000761      0.001315      0.001246
      2.12959      0.28845      3.34159        -0.002675      0.006073      0.003878
      4.98307      1.87310      6.45833         0.002359      0.000135      0.002116
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30311820 eV

  ML energy  without entropy=     -320.30311820  ML energy(sigma->0) =     -320.30311820

      MLFF:  cpu time      0.0195: real time      0.0414
     LOOP+:  cpu time      0.0195: real time      0.0414
 Finite differences progress:
  Degree of freedom:  20/126
  Displacement:        2/  2
  Total:              40/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


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

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


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


The static configuration has the point symmetry C_1 .


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

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


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


The dynamic configuration has the point symmetry C_1 .


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

 
 KPOINTS: auto k-points                           

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

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.59571   -14.32846   -11.86275    -0.35234    -0.36074     0.33396
  in kB     -27.07353   -28.53267   -23.62264    -0.70163    -0.71836     0.66502
  external pressure =      -26.41 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.41 kB
  Total+kin.   -27.074     -28.533     -23.623      -0.702      -0.718       0.665
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925        -0.000882      0.001062     -0.000797
     -4.36816      2.20643      9.09076         0.000458      0.001297      0.000433
      0.76779     -1.50740      4.81293         0.001933      0.000950     -0.000696
     -0.18013     -1.04183      5.12405         0.000186     -0.000143      0.000306
      0.70327     -1.92676      3.79911         0.000628      0.000034     -0.000992
      1.07692     -2.29111      5.51633        -0.000040      0.000085     -0.000023
     -1.09942      5.14300      4.82561        -0.003211      0.006752     -0.598468
     -4.19884     -3.35588      7.81085        -0.009751      0.029779      0.015862
     -3.33679     -0.84261      7.91664        -0.029503     -0.014143      0.011910
     -1.68333      0.12372      9.79044         0.000256     -0.000222     -0.004765
     -1.72128      1.34011      2.46286         0.002104      0.003561      0.000642
     -1.65897      1.06724      7.30586        -0.004569     -0.008931      0.001886
     -0.88638      1.80959      4.88979        -0.000392      0.000060     -0.005765
     -0.79453      3.51148      6.92430         0.005328     -0.029964      0.019125
     -0.74456     -1.38999      7.80050        -0.004722      0.000121      0.000321
     -0.51108     -1.06699     11.91221         0.009711     -0.001625      0.000363
     -4.57496      1.42801      9.90761        -0.000181      0.000506      0.000055
      0.76767     -3.51115      7.72611         0.000243      0.001179      0.000261
      0.88689      5.51608      6.58286         0.028661      0.010268      0.011092
      0.83902      1.15139      2.95212        -0.005968      0.008445      0.000579
      0.90569     -1.86683      9.83541         0.002772      0.000975      0.006259
      0.94654      1.48419      6.78482         0.003556     -0.003785     -0.000657
      1.57805     -4.92788      9.81838         0.000564      0.000859      0.001121
      1.91911     -1.13624      7.52886        -0.000735     -0.000081      0.000964
      1.82281     -0.45849      4.84301        -0.001626     -0.000260      0.005426
     -2.11212      1.00404     12.23492         0.001724      0.002864      0.000974
     -5.83500     -1.31837      7.22510         0.020475     -0.001001      0.035516
     -1.66085      5.96682      7.20229        -0.010888      0.023411      0.039780
      3.42798      1.19584      3.55220         0.002557      0.004987      0.002643
      3.75571      0.86751      6.55913         0.000975      0.000464      0.000841
      4.56770      3.37787      6.98254         0.003590      0.004437      0.000809
     -4.60531     -1.81757      8.16265        -0.055757      0.012124      0.218834
     -1.84811     -0.26502      8.21164         0.016695      0.008711      0.005274
     -1.84404     -0.32870     11.34848        -0.015119     -0.009451      0.003956
     -0.64080      5.02025      6.36263         0.063691     -0.020120      0.241782
     -0.55494      1.95308      6.48741        -0.001395      0.021927      0.006510
     -0.51264      1.97708      3.32242        -0.000603     -0.020355      0.006839
      0.73895     -1.95291      8.22894         0.000767     -0.000918     -0.002248
      0.77401     -1.94861     11.43914        -0.023132     -0.007532     -0.009352
      0.93668     -5.00445      8.33226        -0.001276     -0.003161     -0.001609
      2.12959      0.28845      3.34159         0.004963     -0.019548     -0.012995
      4.98307      1.87310      6.45833        -0.002087     -0.003617     -0.001997
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30040139 eV

  ML energy  without entropy=     -320.30040139  ML energy(sigma->0) =     -320.30040139

      MLFF:  cpu time      0.0211: real time      0.0217
     LOOP+:  cpu time      0.0211: real time      0.0217
 Finite differences progress:
  Degree of freedom:  21/126
  Displacement:        1/  2
  Total:              41/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


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

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


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


The static configuration has the point symmetry C_1 .


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

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


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


The dynamic configuration has the point symmetry C_1 .


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

 
 KPOINTS: auto k-points                           

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

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.62505   -14.32419   -11.89890    -0.36299    -0.22972    -0.20480
  in kB     -27.13196   -28.52416   -23.69463    -0.72284    -0.45745    -0.40783
  external pressure =      -26.45 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.45 kB
  Total+kin.   -27.132     -28.524     -23.695      -0.723      -0.457      -0.408
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925         0.000956     -0.000643      0.000585
     -4.36816      2.20643      9.09076        -0.000327     -0.001001     -0.000064
      0.76779     -1.50740      4.81293        -0.001263     -0.001235      0.000741
     -0.18013     -1.04183      5.12405        -0.000038      0.000018     -0.000288
      0.70327     -1.92676      3.79911        -0.000486     -0.000126      0.001036
      1.07692     -2.29111      5.51633         0.000239     -0.000137      0.000042
     -1.09942      5.14300      4.80561        -0.007181     -0.004705      0.598063
     -4.19884     -3.35588      7.81085         0.010103     -0.029752     -0.015766
     -3.33679     -0.84261      7.91664         0.029283      0.014788     -0.011597
     -1.68333      0.12372      9.79044        -0.000060      0.000152      0.004758
     -1.72128      1.34011      2.46286        -0.001724     -0.003478     -0.000849
     -1.65897      1.06724      7.30586         0.005242      0.008577     -0.001924
     -0.88638      1.80959      4.88979        -0.000196      0.000422      0.005677
     -0.79453      3.51148      6.92430        -0.005617      0.029864     -0.018999
     -0.74456     -1.38999      7.80050         0.004010     -0.000994     -0.000193
     -0.51108     -1.06699     11.91221        -0.009913      0.001241     -0.000307
     -4.57496      1.42801      9.90761         0.000607      0.000570      0.001197
      0.76767     -3.51115      7.72611         0.000310     -0.001275     -0.000552
      0.88689      5.51608      6.58286        -0.028726     -0.010479     -0.011620
      0.83902      1.15139      2.95212         0.006024     -0.008365      0.000128
      0.90569     -1.86683      9.83541        -0.003135     -0.001367     -0.006300
      0.94654      1.48419      6.78482        -0.003242      0.004475     -0.000360
      1.57805     -4.92788      9.81838        -0.000510     -0.000899     -0.001129
      1.91911     -1.13624      7.52886        -0.000120      0.000697     -0.000839
      1.82281     -0.45849      4.84301         0.002160      0.000020     -0.005445
     -2.11212      1.00404     12.23492        -0.001759     -0.003249     -0.000919
     -5.83500     -1.31837      7.22510        -0.020827      0.000959     -0.036356
     -1.66085      5.96682      7.20229         0.010733     -0.022771     -0.039324
      3.42798      1.19584      3.55220        -0.002559     -0.004721     -0.002625
      3.75571      0.86751      6.55913        -0.000704     -0.000791     -0.000615
      4.56770      3.37787      6.98254        -0.003581     -0.004720     -0.000702
     -4.60531     -1.81757      8.16265         0.060336     -0.012723     -0.233598
     -1.84811     -0.26502      8.21164        -0.016799     -0.009017     -0.005178
     -1.84404     -0.32870     11.34848         0.015059      0.009027     -0.004095
     -0.64080      5.02025      6.36263        -0.059130      0.018781     -0.227115
     -0.55494      1.95308      6.48741         0.001471     -0.021599     -0.006861
     -0.51264      1.97708      3.32242         0.000701      0.020719     -0.006701
      0.73895     -1.95291      8.22894        -0.001434      0.000623      0.002153
      0.77401     -1.94861     11.43914         0.022928      0.007023      0.009275
      0.93668     -5.00445      8.33226         0.001507      0.003047      0.001520
      2.12959      0.28845      3.34159        -0.004709      0.019735      0.013165
      4.98307      1.87310      6.45833         0.002370      0.003307      0.001980
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30040348 eV

  ML energy  without entropy=     -320.30040348  ML energy(sigma->0) =     -320.30040348

      MLFF:  cpu time      0.0203: real time      0.0258
     LOOP+:  cpu time      0.0203: real time      0.0258
 Finite differences progress:
  Degree of freedom:  21/126
  Displacement:        2/  2
  Total:              42/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


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

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


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


The static configuration has the point symmetry C_1 .


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

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


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


The dynamic configuration has the point symmetry C_1 .


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

 
 KPOINTS: auto k-points                           

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

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.65025   -14.47048   -11.92174    -0.34424    -0.29819     0.08200
  in kB     -27.18214   -28.81549   -23.74010    -0.68549    -0.59379     0.16329
  external pressure =      -26.58 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.58 kB
  Total+kin.   -27.182     -28.815     -23.740      -0.685      -0.594       0.163
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925        -0.001463     -0.000174     -0.000952
     -4.36816      2.20643      9.09076         0.000417     -0.000187      0.000220
      0.76779     -1.50740      4.81293         0.000951      0.000507     -0.000282
     -0.18013     -1.04183      5.12405         0.000025     -0.000231      0.000080
      0.70327     -1.92676      3.79911         0.000225     -0.000221      0.000101
      1.07692     -2.29111      5.51633         0.000149     -0.000032     -0.000078
     -1.09942      5.14300      4.81561        -0.006094     -0.006110     -0.009994
     -4.18884     -3.35588      7.81085        -0.077072      0.022455      0.026898
     -3.33679     -0.84261      7.91664         0.000311      0.014887      0.000875
     -1.68333      0.12372      9.79044         0.001032      0.000276      0.001752
     -1.72128      1.34011      2.46286         0.004196      0.012931      0.003869
     -1.65897      1.06724      7.30586         0.001699      0.001658     -0.001524
     -0.88638      1.80959      4.88979        -0.006573      0.003423     -0.005703
     -0.79453      3.51148      6.92430        -0.000562      0.000214     -0.000790
     -0.74456     -1.38999      7.80050         0.001822      0.000281      0.000433
     -0.51108     -1.06699     11.91221         0.003602     -0.001297      0.000937
     -4.57496      1.42801      9.90761         0.000211      0.000831      0.000488
      0.76767     -3.51115      7.72611         0.001524      0.000058      0.001108
      0.88689      5.51608      6.58286        -0.000814     -0.000375     -0.000481
      0.83902      1.15139      2.95212         0.004704     -0.018886      0.001448
      0.90569     -1.86683      9.83541         0.001122     -0.000221      0.003866
      0.94654      1.48419      6.78482        -0.000289      0.000402     -0.000615
      1.57805     -4.92788      9.81838         0.000461      0.000034      0.003416
      1.91911     -1.13624      7.52886         0.000109      0.000320      0.000610
      1.82281     -0.45849      4.84301         0.000251     -0.001684      0.001430
     -2.11212      1.00404     12.23492         0.000732     -0.000248      0.000336
     -5.83500     -1.31837      7.22510         0.007341     -0.013621      0.004581
     -1.66085      5.96682      7.20229         0.001433     -0.002120     -0.002280
      3.42798      1.19584      3.55220         0.001818     -0.000046      0.000413
      3.75571      0.86751      6.55913         0.003694      0.001055      0.001537
      4.56770      3.37787      6.98254         0.004412      0.000804      0.002057
     -4.60531     -1.81757      8.16265         0.045855     -0.052008     -0.010095
     -1.84811     -0.26502      8.21164        -0.005366     -0.003703     -0.000961
     -1.84404     -0.32870     11.34848        -0.001950      0.001119     -0.001937
     -0.64080      5.02025      6.36263         0.001749     -0.000099      0.004553
     -0.55494      1.95308      6.48741         0.001026     -0.000051      0.003306
     -0.51264      1.97708      3.32242         0.037453      0.037878     -0.008266
      0.73895     -1.95291      8.22894        -0.002603     -0.000308     -0.002811
      0.77401     -1.94861     11.43914        -0.009665     -0.001499     -0.006446
      0.93668     -5.00445      8.33226        -0.002189      0.000036     -0.002514
      2.12959      0.28845      3.34159        -0.006543      0.004410     -0.001323
      4.98307      1.87310      6.45833        -0.007141     -0.000459     -0.007260
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30300988 eV

  ML energy  without entropy=     -320.30300988  ML energy(sigma->0) =     -320.30300988

      MLFF:  cpu time      0.0299: real time      0.0364
     LOOP+:  cpu time      0.0299: real time      0.0364
 Finite differences progress:
  Degree of freedom:  22/126
  Displacement:        1/  2
  Total:              43/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


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

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


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


The static configuration has the point symmetry C_1 .


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

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


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


The dynamic configuration has the point symmetry C_1 .


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

 
 KPOINTS: auto k-points                           

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

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.57693   -14.18268   -11.87595    -0.36947    -0.29123     0.04808
  in kB     -27.03612   -28.24237   -23.64893    -0.73573    -0.57993     0.09574
  external pressure =      -26.31 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.31 kB
  Total+kin.   -27.036     -28.242     -23.649      -0.736      -0.580       0.096
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925         0.001529      0.000595      0.000752
     -4.36816      2.20643      9.09076        -0.000292      0.000493      0.000154
      0.76779     -1.50740      4.81293        -0.000299     -0.000812      0.000331
     -0.18013     -1.04183      5.12405         0.000122      0.000110     -0.000068
      0.70327     -1.92676      3.79911        -0.000061      0.000130     -0.000088
      1.07692     -2.29111      5.51633         0.000047     -0.000019      0.000105
     -1.09942      5.14300      4.81561         0.005635      0.006026      0.009868
     -4.20884     -3.35588      7.81085         0.076065     -0.022837     -0.026475
     -3.33679     -0.84261      7.91664        -0.000784     -0.014265     -0.000637
     -1.68333      0.12372      9.79044        -0.000833     -0.000336     -0.001774
     -1.72128      1.34011      2.46286        -0.003798     -0.013006     -0.004100
     -1.65897      1.06724      7.30586        -0.001023     -0.002018      0.001479
     -0.88638      1.80959      4.88979         0.006003     -0.002960      0.005574
     -0.79453      3.51148      6.92430         0.000194     -0.000106      0.000820
     -0.74456     -1.38999      7.80050        -0.002540     -0.001140     -0.000303
     -0.51108     -1.06699     11.91221        -0.003750      0.000914     -0.000881
     -4.57496      1.42801      9.90761         0.000227      0.000266      0.000765
      0.76767     -3.51115      7.72611        -0.000961     -0.000158     -0.001374
      0.88689      5.51608      6.58286         0.000669      0.000153      0.000012
      0.83902      1.15139      2.95212        -0.004689      0.018866     -0.000762
      0.90569     -1.86683      9.83541        -0.001483     -0.000176     -0.003896
      0.94654      1.48419      6.78482         0.000594      0.000273     -0.000406
      1.57805     -4.92788      9.81838        -0.000400     -0.000080     -0.003409
      1.91911     -1.13624      7.52886        -0.000964      0.000294     -0.000475
      1.82281     -0.45849      4.84301         0.000279      0.001475     -0.001416
     -2.11212      1.00404     12.23492        -0.000749     -0.000119     -0.000264
     -5.83500     -1.31837      7.22510        -0.007416      0.013660     -0.004882
     -1.66085      5.96682      7.20229        -0.001422      0.002455      0.002108
      3.42798      1.19584      3.55220        -0.001834      0.000314     -0.000388
      3.75571      0.86751      6.55913        -0.003391     -0.001379     -0.001309
      4.56770      3.37787      6.98254        -0.004418     -0.001078     -0.001989
     -4.60531     -1.81757      8.16265        -0.045480      0.052169      0.009999
     -1.84811     -0.26502      8.21164         0.005362      0.003397      0.001057
     -1.84404     -0.32870     11.34848         0.001871     -0.001536      0.001803
     -0.64080      5.02025      6.36263        -0.002158      0.000144     -0.004696
     -0.55494      1.95308      6.48741        -0.000926      0.000389     -0.003607
     -0.51264      1.97708      3.32242        -0.036797     -0.036859      0.008244
      0.73895     -1.95291      8.22894         0.001944      0.000009      0.002687
      0.77401     -1.94861     11.43914         0.009306      0.000937      0.006300
      0.93668     -5.00445      8.33226         0.002415     -0.000128      0.002408
      2.12959      0.28845      3.34159         0.006876     -0.004230      0.001538
      4.98307      1.87310      6.45833         0.007331      0.000173      0.007198
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30301157 eV

  ML energy  without entropy=     -320.30301157  ML energy(sigma->0) =     -320.30301157

      MLFF:  cpu time      0.0304: real time      0.0333
     LOOP+:  cpu time      0.0304: real time      0.0333
 Finite differences progress:
  Degree of freedom:  22/126
  Displacement:        2/  2
  Total:              44/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


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

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


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


The static configuration has the point symmetry C_1 .


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

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


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


The dynamic configuration has the point symmetry C_1 .


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

 
 KPOINTS: auto k-points                           

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

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.60259   -14.30993   -11.89907    -0.55592    -0.10770     0.06075
  in kB     -27.08723   -28.49577   -23.69496    -1.10703    -0.21447     0.12097
  external pressure =      -26.43 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.43 kB
  Total+kin.   -27.087     -28.496     -23.695      -1.107      -0.214       0.121
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925         0.000319     -0.001131      0.001186
     -4.36816      2.20643      9.09076         0.000363     -0.000475      0.000245
      0.76779     -1.50740      4.81293        -0.000489     -0.001932      0.000938
     -0.18013     -1.04183      5.12405         0.000157     -0.000300     -0.000096
      0.70327     -1.92676      3.79911        -0.000096      0.000034     -0.000037
      1.07692     -2.29111      5.51633         0.000169     -0.000239     -0.000015
     -1.09942      5.14300      4.81561        -0.007658      0.009770      0.029771
     -4.19884     -3.34588      7.81085         0.026305     -0.564445      0.003347
     -3.33679     -0.84261      7.91664         0.022429      0.035219      0.004656
     -1.68333      0.12372      9.79044         0.003180      0.002044      0.003980
     -1.72128      1.34011      2.46286         0.026724      0.019812      0.010466
     -1.65897      1.06724      7.30586         0.005894      0.005481     -0.005892
     -0.88638      1.80959      4.88979         0.004601      0.010546     -0.029075
     -0.79453      3.51148      6.92430         0.000071     -0.004579      0.000092
     -0.74456     -1.38999      7.80050         0.004669     -0.001676     -0.000922
     -0.51108     -1.06699     11.91221        -0.004737      0.000257      0.000015
     -4.57496      1.42801      9.90761        -0.000079      0.001803      0.001096
      0.76767     -3.51115      7.72611         0.000303     -0.000951     -0.000158
      0.88689      5.51608      6.58286         0.001770      0.000496      0.002648
      0.83902      1.15139      2.95212        -0.026471      0.036712     -0.002820
      0.90569     -1.86683      9.83541        -0.001633     -0.001398     -0.004028
      0.94654      1.48419      6.78482        -0.001790      0.000981     -0.003643
      1.57805     -4.92788      9.81838         0.000531     -0.001384      0.004329
      1.91911     -1.13624      7.52886        -0.000081      0.000921     -0.000958
      1.82281     -0.45849      4.84301        -0.000785      0.003853     -0.003280
     -2.11212      1.00404     12.23492        -0.000576      0.000539      0.001072
     -5.83500     -1.31837      7.22510        -0.028591      0.015915     -0.010573
     -1.66085      5.96682      7.20229        -0.004470      0.005982      0.005849
      3.42798      1.19584      3.55220        -0.005028     -0.000470     -0.000438
      3.75571      0.86751      6.55913         0.005063      0.000763      0.001195
      4.56770      3.37787      6.98254         0.000373     -0.006586      0.000161
     -4.60531     -1.81757      8.16265        -0.051304      0.222718      0.042560
     -1.84811     -0.26502      8.21164        -0.022159     -0.008164     -0.002038
     -1.84404     -0.32870     11.34848        -0.000080     -0.001786     -0.002913
     -0.64080      5.02025      6.36263        -0.002828      0.002354     -0.017625
     -0.55494      1.95308      6.48741         0.001309      0.002890      0.017579
     -0.51264      1.97708      3.32242         0.035347      0.207572     -0.046121
      0.73895     -1.95291      8.22894        -0.002287      0.001133      0.001603
      0.77401     -1.94861     11.43914         0.016627      0.009697      0.009549
      0.93668     -5.00445      8.33226         0.001970      0.000737     -0.002046
      2.12959      0.28845      3.34159         0.020558     -0.010655      0.003329
      4.98307      1.87310      6.45833        -0.017595      0.007943     -0.012989
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30057172 eV

  ML energy  without entropy=     -320.30057172  ML energy(sigma->0) =     -320.30057172

      MLFF:  cpu time      0.0237: real time      0.0326
     LOOP+:  cpu time      0.0237: real time      0.0326
 Finite differences progress:
  Degree of freedom:  23/126
  Displacement:        1/  2
  Total:              45/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


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

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


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


The static configuration has the point symmetry C_1 .


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

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


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


The dynamic configuration has the point symmetry C_1 .


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

 
 KPOINTS: auto k-points                           

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

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.61953   -14.30835   -11.89568    -0.15934    -0.48289     0.06580
  in kB     -27.12097   -28.49263   -23.68821    -0.31729    -0.96159     0.13104
  external pressure =      -26.43 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.43 kB
  Total+kin.   -27.121     -28.493     -23.688      -0.317      -0.962       0.131
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925        -0.000258      0.001554     -0.001394
     -4.36816      2.20643      9.09076        -0.000238      0.000753      0.000129
      0.76779     -1.50740      4.81293         0.001134      0.001648     -0.000895
     -0.18013     -1.04183      5.12405        -0.000002      0.000153      0.000125
      0.70327     -1.92676      3.79911         0.000252     -0.000116      0.000046
      1.07692     -2.29111      5.51633         0.000023      0.000190      0.000035
     -1.09942      5.14300      4.81561         0.007119     -0.009968     -0.029761
     -4.19884     -3.36588      7.81085        -0.019002      0.565107     -0.011179
     -3.33679     -0.84261      7.91664        -0.022478     -0.034076     -0.004362
     -1.68333      0.12372      9.79044        -0.002956     -0.002104     -0.003973
     -1.72128      1.34011      2.46286        -0.026630     -0.019866     -0.010777
     -1.65897      1.06724      7.30586        -0.005212     -0.005843      0.005845
     -0.88638      1.80959      4.88979        -0.005203     -0.010031      0.029138
     -0.79453      3.51148      6.92430        -0.000432      0.004692     -0.000051
     -0.74456     -1.38999      7.80050        -0.005370      0.000776      0.001048
     -0.51108     -1.06699     11.91221         0.004577     -0.000648      0.000046
     -4.57496      1.42801      9.90761         0.000502     -0.000648      0.000190
      0.76767     -3.51115      7.72611         0.000242      0.000852     -0.000125
      0.88689      5.51608      6.58286        -0.001898     -0.000729     -0.003113
      0.83902      1.15139      2.95212         0.026979     -0.037232      0.003551
      0.90569     -1.86683      9.83541         0.001281      0.000985      0.004008
      0.94654      1.48419      6.78482         0.002114     -0.000300      0.002625
      1.57805     -4.92788      9.81838        -0.000465      0.001356     -0.004318
      1.91911     -1.13624      7.52886        -0.000771     -0.000307      0.001090
      1.82281     -0.45849      4.84301         0.001323     -0.004079      0.003305
     -2.11212      1.00404     12.23492         0.000561     -0.000903     -0.001002
     -5.83500     -1.31837      7.22510         0.028273     -0.016041      0.010226
     -1.66085      5.96682      7.20229         0.004474     -0.005630     -0.006023
      3.42798      1.19584      3.55220         0.005025      0.000753      0.000467
      3.75571      0.86751      6.55913        -0.004774     -0.001077     -0.000965
      4.56770      3.37787      6.98254        -0.000333      0.006317     -0.000075
     -4.60531     -1.81757      8.16265         0.046785     -0.208602     -0.039120
     -1.84811     -0.26502      8.21164         0.022004      0.007862      0.002112
     -1.84404     -0.32870     11.34848        -0.000008      0.001368      0.002760
     -0.64080      5.02025      6.36263         0.002375     -0.002316      0.017401
     -0.55494      1.95308      6.48741        -0.001256     -0.002565     -0.017967
     -0.51264      1.97708      3.32242        -0.038278     -0.221388      0.050506
      0.73895     -1.95291      8.22894         0.001605     -0.001416     -0.001715
      0.77401     -1.94861     11.43914        -0.016897     -0.010176     -0.009644
      0.93668     -5.00445      8.33226        -0.001738     -0.000841      0.001956
      2.12959      0.28845      3.34159        -0.020329      0.010865     -0.003139
      4.98307      1.87310      6.45833         0.017876     -0.008328      0.012992
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30056808 eV

  ML energy  without entropy=     -320.30056808  ML energy(sigma->0) =     -320.30056808

      MLFF:  cpu time      0.0211: real time      0.0220
     LOOP+:  cpu time      0.0211: real time      0.0220
 Finite differences progress:
  Degree of freedom:  23/126
  Displacement:        2/  2
  Total:              46/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


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

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


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


The static configuration has the point symmetry C_1 .


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

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


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


The dynamic configuration has the point symmetry C_1 .


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

 
 KPOINTS: auto k-points                           

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

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.61024   -14.16336   -11.84041    -0.35926    -0.29774     0.02205
  in kB     -27.10246   -28.20391   -23.57814    -0.71540    -0.59291     0.04392
  external pressure =      -26.29 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.29 kB
  Total+kin.   -27.102     -28.204     -23.578      -0.715      -0.593       0.044
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925        -0.002317      0.001648     -0.000556
     -4.36816      2.20643      9.09076        -0.000022      0.000369      0.000133
      0.76779     -1.50740      4.81293         0.000524      0.000224     -0.000097
     -0.18013     -1.04183      5.12405         0.000192     -0.000116     -0.000157
      0.70327     -1.92676      3.79911         0.000036      0.000016      0.000180
      1.07692     -2.29111      5.51633         0.000055      0.000152     -0.000050
     -1.09942      5.14300      4.81561        -0.006570      0.017671      0.015811
     -4.19884     -3.35588      7.82085         0.026790      0.007520     -0.084890
     -3.33679     -0.84261      7.91664        -0.001458     -0.002168     -0.005156
     -1.68333      0.12372      9.79044         0.000559     -0.000132      0.000181
     -1.72128      1.34011      2.46286         0.005930      0.008507     -0.004976
     -1.65897      1.06724      7.30586        -0.000545     -0.001710      0.003396
     -0.88638      1.80959      4.88979        -0.003641     -0.016209      0.016310
     -0.79453      3.51148      6.92430        -0.000317      0.000291      0.002468
     -0.74456     -1.38999      7.80050         0.000099     -0.001298      0.000196
     -0.51108     -1.06699     11.91221         0.001752     -0.000494      0.000333
     -4.57496      1.42801      9.90761         0.000033      0.001187      0.000620
      0.76767     -3.51115      7.72611         0.000170      0.000009      0.000202
      0.88689      5.51608      6.58286         0.002818      0.001118      0.001255
      0.83902      1.15139      2.95212        -0.001183      0.001890     -0.004640
      0.90569     -1.86683      9.83541         0.000708     -0.000742      0.001236
      0.94654      1.48419      6.78482         0.003146     -0.001133      0.001367
      1.57805     -4.92788      9.81838         0.001061      0.000750      0.001090
      1.91911     -1.13624      7.52886        -0.000024     -0.000469      0.000975
      1.82281     -0.45849      4.84301         0.000004     -0.000660     -0.000025
     -2.11212      1.00404     12.23492         0.000479      0.000562      0.000693
     -5.83500     -1.31837      7.22510         0.008628     -0.009782     -0.003658
     -1.66085      5.96682      7.20229        -0.000704      0.001772      0.003189
      3.42798      1.19584      3.55220         0.000679      0.000717      0.000402
      3.75571      0.86751      6.55913         0.001763      0.000220      0.000380
      4.56770      3.37787      6.98254         0.001795      0.000241     -0.000273
     -4.60531     -1.81757      8.16265        -0.011537      0.045272      0.042100
     -1.84811     -0.26502      8.21164        -0.000603      0.001508     -0.001132
     -1.84404     -0.32870     11.34848        -0.002801     -0.001412     -0.000723
     -0.64080      5.02025      6.36263        -0.003762     -0.001354     -0.011824
     -0.55494      1.95308      6.48741        -0.002999      0.000293     -0.012766
     -0.51264      1.97708      3.32242        -0.008475     -0.051627      0.044900
      0.73895     -1.95291      8.22894        -0.000769      0.000429     -0.001350
      0.77401     -1.94861     11.43914        -0.004817      0.000308     -0.001233
      0.93668     -5.00445      8.33226        -0.000672     -0.000659     -0.001445
      2.12959      0.28845      3.34159        -0.000454     -0.000907     -0.001502
      4.98307      1.87310      6.45833        -0.003552     -0.001801     -0.000966
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30296837 eV

  ML energy  without entropy=     -320.30296837  ML energy(sigma->0) =     -320.30296837

      MLFF:  cpu time      0.0194: real time      0.0270
     LOOP+:  cpu time      0.0194: real time      0.0270
 Finite differences progress:
  Degree of freedom:  24/126
  Displacement:        1/  2
  Total:              47/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


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

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


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


The static configuration has the point symmetry C_1 .


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

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


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


The dynamic configuration has the point symmetry C_1 .


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

 
 KPOINTS: auto k-points                           

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

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.61523   -14.48970   -11.95910    -0.35451    -0.29194     0.10743
  in kB     -27.11241   -28.85375   -23.81449    -0.70595    -0.58135     0.21393
  external pressure =      -26.59 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.59 kB
  Total+kin.   -27.112     -28.854     -23.814      -0.706      -0.581       0.214
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925         0.002364     -0.001216      0.000361
     -4.36816      2.20643      9.09076         0.000147     -0.000061      0.000242
      0.76779     -1.50740      4.81293         0.000124     -0.000535      0.000149
     -0.18013     -1.04183      5.12405        -0.000045     -0.000009      0.000173
      0.70327     -1.92676      3.79911         0.000129     -0.000103     -0.000168
      1.07692     -2.29111      5.51633         0.000139     -0.000203      0.000078
     -1.09942      5.14300      4.81561         0.005934     -0.017504     -0.015826
     -4.19884     -3.35588      7.80085        -0.026585     -0.006996      0.086055
     -3.33679     -0.84261      7.91664         0.001005      0.002701      0.005425
     -1.68333      0.12372      9.79044        -0.000355      0.000060     -0.000207
     -1.72128      1.34011      2.46286        -0.005540     -0.008429      0.004832
     -1.65897      1.06724      7.30586         0.001221      0.001323     -0.003418
     -0.88638      1.80959      4.88979         0.002969      0.016380     -0.016241
     -0.79453      3.51148      6.92430        -0.000052     -0.000174     -0.002420
     -0.74456     -1.38999      7.80050        -0.000831      0.000421     -0.000059
     -0.51108     -1.06699     11.91221        -0.001906      0.000106     -0.000281
     -4.57496      1.42801      9.90761         0.000407     -0.000088      0.000635
      0.76767     -3.51115      7.72611         0.000379     -0.000109     -0.000483
      0.88689      5.51608      6.58286        -0.002948     -0.001334     -0.001722
      0.83902      1.15139      2.95212         0.001195     -0.001756      0.005342
      0.90569     -1.86683      9.83541        -0.001077      0.000349     -0.001254
      0.94654      1.48419      6.78482        -0.002811      0.001797     -0.002373
      1.57805     -4.92788      9.81838        -0.001020     -0.000809     -0.001077
      1.91911     -1.13624      7.52886        -0.000834      0.001083     -0.000846
      1.82281     -0.45849      4.84301         0.000533      0.000454      0.000038
     -2.11212      1.00404     12.23492        -0.000500     -0.000928     -0.000624
     -5.83500     -1.31837      7.22510        -0.008674      0.009632      0.003482
     -1.66085      5.96682      7.20229         0.000715     -0.001417     -0.003350
      3.42798      1.19584      3.55220        -0.000701     -0.000442     -0.000374
      3.75571      0.86751      6.55913        -0.001466     -0.000541     -0.000153
      4.56770      3.37787      6.98254        -0.001764     -0.000510      0.000386
     -4.60531     -1.81757      8.16265         0.011410     -0.045410     -0.042940
     -1.84811     -0.26502      8.21164         0.000601     -0.001766      0.001217
     -1.84404     -0.32870     11.34848         0.002712      0.001004      0.000603
     -0.64080      5.02025      6.36263         0.003327      0.001363      0.011661
     -0.55494      1.95308      6.48741         0.003062      0.000055      0.012409
     -0.51264      1.97708      3.32242         0.008647      0.052062     -0.045501
      0.73895     -1.95291      8.22894         0.000117     -0.000728      0.001237
      0.77401     -1.94861     11.43914         0.004473     -0.000871      0.001060
      0.93668     -5.00445      8.33226         0.000934      0.000571      0.001357
      2.12959      0.28845      3.34159         0.000793      0.001058      0.001710
      4.98307      1.87310      6.45833         0.003772      0.001519      0.000866
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30296404 eV

  ML energy  without entropy=     -320.30296404  ML energy(sigma->0) =     -320.30296404

      MLFF:  cpu time      0.0198: real time      0.0372
     LOOP+:  cpu time      0.0198: real time      0.0372
 Finite differences progress:
  Degree of freedom:  24/126
  Displacement:        2/  2
  Total:              48/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


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

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


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


The static configuration has the point symmetry C_1 .


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

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


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


The dynamic configuration has the point symmetry C_1 .


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

 
 KPOINTS: auto k-points                           

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

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.48873   -14.38677   -11.90636    -0.39175    -0.21806     0.20010
  in kB     -26.86050   -28.64878   -23.70948    -0.78011    -0.43423     0.39847
  external pressure =      -26.41 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.41 kB
  Total+kin.   -26.861     -28.649     -23.709      -0.780      -0.434       0.398
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925        -0.002228     -0.000247      0.000902
     -4.36816      2.20643      9.09076         0.000958      0.000938      0.000095
      0.76779     -1.50740      4.81293         0.000658     -0.000516      0.000501
     -0.18013     -1.04183      5.12405        -0.000366     -0.000294      0.000581
      0.70327     -1.92676      3.79911         0.000109      0.000184      0.000331
      1.07692     -2.29111      5.51633        -0.000052      0.000149      0.000380
     -1.09942      5.14300      4.81561         0.010775      0.012214     -0.029376
     -4.19884     -3.35588      7.81085         0.000744      0.022628     -0.001198
     -3.32679     -0.84261      7.91664        -0.486171     -0.237916     -0.011043
     -1.68333      0.12372      9.79044         0.010222      0.007110      0.026736
     -1.72128      1.34011      2.46286         0.001348      0.002195      0.000083
     -1.65897      1.06724      7.30586         0.019639      0.025998     -0.011531
     -0.88638      1.80959      4.88979         0.000724      0.003169     -0.005946
     -0.79453      3.51148      6.92430         0.000241      0.007256     -0.003454
     -0.74456     -1.38999      7.80050         0.041564     -0.010592      0.001641
     -0.51108     -1.06699     11.91221         0.007880     -0.003130      0.003245
     -4.57496      1.42801      9.90761         0.000343     -0.000311      0.000256
      0.76767     -3.51115      7.72611         0.002353     -0.004366      0.000210
      0.88689      5.51608      6.58286        -0.004308     -0.002191     -0.000118
      0.83902      1.15139      2.95212        -0.001182      0.002099     -0.000087
      0.90569     -1.86683      9.83541         0.004965     -0.000650      0.010081
      0.94654      1.48419      6.78482         0.004413      0.001391     -0.001714
      1.57805     -4.92788      9.81838         0.000268      0.000125      0.000826
      1.91911     -1.13624      7.52886         0.004837      0.000936     -0.000305
      1.82281     -0.45849      4.84301         0.000482     -0.000203     -0.000786
     -2.11212      1.00404     12.23492        -0.000809      0.000540      0.002950
     -5.83500     -1.31837      7.22510         0.039912      0.012004      0.014624
     -1.66085      5.96682      7.20229         0.000592     -0.001269     -0.003751
      3.42798      1.19584      3.55220        -0.000476     -0.000450     -0.000057
      3.75571      0.86751      6.55913         0.000944      0.000338      0.000178
      4.56770      3.37787      6.98254         0.003458      0.004733      0.001221
     -4.60531     -1.81757      8.16265         0.161246      0.101233     -0.026290
     -1.84811     -0.26502      8.21164         0.214591      0.071708      0.037436
     -1.84404     -0.32870     11.34848         0.002381      0.005065     -0.015519
     -0.64080      5.02025      6.36263         0.006228     -0.001283      0.015639
     -0.55494      1.95308      6.48741        -0.009474     -0.010798      0.010181
     -0.51264      1.97708      3.32242        -0.000823     -0.009835      0.003846
      0.73895     -1.95291      8.22894        -0.017652      0.007983     -0.007588
      0.77401     -1.94861     11.43914        -0.017880     -0.005716     -0.012115
      0.93668     -5.00445      8.33226         0.000215      0.001696     -0.001593
      2.12959      0.28845      3.34159         0.000291      0.000725      0.001806
      4.98307      1.87310      6.45833        -0.000961     -0.002653     -0.001278
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30096610 eV

  ML energy  without entropy=     -320.30096610  ML energy(sigma->0) =     -320.30096610

      MLFF:  cpu time      0.0199: real time      0.0231
     LOOP+:  cpu time      0.0199: real time      0.0231
 Finite differences progress:
  Degree of freedom:  25/126
  Displacement:        1/  2
  Total:              49/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


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

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


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


The static configuration has the point symmetry C_1 .


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

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


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


The dynamic configuration has the point symmetry C_1 .


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

 
 KPOINTS: auto k-points                           

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

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.71646   -14.25573   -11.88998    -0.30798    -0.37162    -0.06864
  in kB     -27.31398   -28.38785   -23.67685    -0.61329    -0.74002    -0.13668
  external pressure =      -26.46 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.46 kB
  Total+kin.   -27.314     -28.388     -23.677      -0.613      -0.740      -0.137
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925         0.002260      0.000653     -0.001082
     -4.36816      2.20643      9.09076        -0.000823     -0.000618      0.000283
      0.76779     -1.50740      4.81293        -0.000012      0.000220     -0.000435
     -0.18013     -1.04183      5.12405         0.000522      0.000167     -0.000579
      0.70327     -1.92676      3.79911         0.000057     -0.000273     -0.000318
      1.07692     -2.29111      5.51633         0.000241     -0.000194     -0.000341
     -1.09942      5.14300      4.81561        -0.011202     -0.012380      0.029417
     -4.19884     -3.35588      7.81085        -0.000356     -0.022280      0.001267
     -3.34679     -0.84261      7.91664         0.480489      0.239775      0.006656
     -1.68333      0.12372      9.79044        -0.010031     -0.007094     -0.026604
     -1.72128      1.34011      2.46286        -0.000965     -0.002111     -0.000300
     -1.65897      1.06724      7.30586        -0.018869     -0.026044      0.011404
     -0.88638      1.80959      4.88979        -0.001300     -0.002738      0.005882
     -0.79453      3.51148      6.92430        -0.000613     -0.007180      0.003512
     -0.74456     -1.38999      7.80050        -0.041550      0.009524     -0.001542
     -0.51108     -1.06699     11.91221        -0.008057      0.002758     -0.003230
     -4.57496      1.42801      9.90761         0.000085      0.001406      0.001000
      0.76767     -3.51115      7.72611        -0.001808      0.004269     -0.000502
      0.88689      5.51608      6.58286         0.004181      0.001972     -0.000340
      0.83902      1.15139      2.95212         0.001223     -0.001994      0.000796
      0.90569     -1.86683      9.83541        -0.005309      0.000240     -0.010088
      0.94654      1.48419      6.78482        -0.004125     -0.000721      0.000696
      1.57805     -4.92788      9.81838        -0.000210     -0.000177     -0.000836
      1.91911     -1.13624      7.52886        -0.005700     -0.000320      0.000423
      1.82281     -0.45849      4.84301         0.000058     -0.000022      0.000815
     -2.11212      1.00404     12.23492         0.000794     -0.000915     -0.002906
     -5.83500     -1.31837      7.22510        -0.040646     -0.012340     -0.015133
     -1.66085      5.96682      7.20229        -0.000569      0.001591      0.003573
      3.42798      1.19584      3.55220         0.000472      0.000721      0.000083
      3.75571      0.86751      6.55913        -0.000670     -0.000666      0.000039
      4.56770      3.37787      6.98254        -0.003455     -0.005029     -0.001138
     -4.60531     -1.81757      8.16265        -0.169037     -0.108353      0.027989
     -1.84811     -0.26502      8.21164        -0.202163     -0.066055     -0.034460
     -1.84404     -0.32870     11.34848        -0.002436     -0.005492      0.015412
     -0.64080      5.02025      6.36263        -0.006673      0.001308     -0.015866
     -0.55494      1.95308      6.48741         0.009530      0.011116     -0.010565
     -0.51264      1.97708      3.32242         0.000893      0.010191     -0.003657
      0.73895     -1.95291      8.22894         0.016875     -0.008210      0.007479
      0.77401     -1.94861     11.43914         0.017687      0.005213      0.012025
      0.93668     -5.00445      8.33226         0.000021     -0.001761      0.001508
      2.12959      0.28845      3.34159        -0.000047     -0.000519     -0.001610
      4.98307      1.87310      6.45833         0.001242      0.002360      0.001272
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30098780 eV

  ML energy  without entropy=     -320.30098780  ML energy(sigma->0) =     -320.30098780

      MLFF:  cpu time      0.0199: real time      0.0326
     LOOP+:  cpu time      0.0199: real time      0.0326
 Finite differences progress:
  Degree of freedom:  25/126
  Displacement:        2/  2
  Total:              50/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


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

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


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


The static configuration has the point symmetry C_1 .


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

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


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


The dynamic configuration has the point symmetry C_1 .


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

 
 KPOINTS: auto k-points                           

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

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.64124   -14.42070   -11.88917    -0.41859    -0.25756     0.14121
  in kB     -27.16419   -28.71636   -23.67525    -0.83355    -0.51288     0.28120
  external pressure =      -26.52 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.52 kB
  Total+kin.   -27.164     -28.716     -23.675      -0.834      -0.513       0.281
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925        -0.000618      0.000871      0.000028
     -4.36816      2.20643      9.09076        -0.000683      0.002670     -0.000751
      0.76779     -1.50740      4.81293        -0.000027     -0.000541      0.000333
     -0.18013     -1.04183      5.12405         0.000110      0.000267      0.000018
      0.70327     -1.92676      3.79911         0.000226     -0.000539     -0.000379
      1.07692     -2.29111      5.51633         0.000264     -0.000103      0.000016
     -1.09942      5.14300      4.81561         0.008121     -0.000745     -0.014537
     -4.19884     -3.35588      7.81085         0.014559      0.034453     -0.002416
     -3.33679     -0.83261      7.91664        -0.237163     -0.197242      0.005917
     -1.68333      0.12372      9.79044         0.011798     -0.002254      0.017010
     -1.72128      1.34011      2.46286         0.003499      0.003838      0.000940
     -1.65897      1.06724      7.30586         0.026889      0.020231     -0.012202
     -0.88638      1.80959      4.88979         0.001359      0.003679     -0.007741
     -0.79453      3.51148      6.92430         0.000575      0.005618     -0.002278
     -0.74456     -1.38999      7.80050        -0.003184     -0.007324     -0.000255
     -0.51108     -1.06699     11.91221         0.002666     -0.001734      0.001547
     -4.57496      1.42801      9.90761        -0.001275     -0.000336      0.003218
      0.76767     -3.51115      7.72611         0.000287      0.000360      0.000372
      0.88689      5.51608      6.58286        -0.002146     -0.001679     -0.000679
      0.83902      1.15139      2.95212        -0.002443      0.003675     -0.000010
      0.90569     -1.86683      9.83541         0.000618     -0.000321      0.001110
      0.94654      1.48419      6.78482         0.004375      0.000972     -0.001895
      1.57805     -4.92788      9.81838         0.000137      0.000337      0.000469
      1.91911     -1.13624      7.52886        -0.000970     -0.000174      0.000421
      1.82281     -0.45849      4.84301         0.000269      0.000130     -0.000512
     -2.11212      1.00404     12.23492        -0.000471      0.000450      0.002067
     -5.83500     -1.31837      7.22510         0.011961     -0.002330      0.003740
     -1.66085      5.96682      7.20229         0.000110     -0.000254     -0.001791
      3.42798      1.19584      3.55220        -0.000647      0.000402      0.000088
      3.75571      0.86751      6.55913         0.000611      0.000235      0.000155
      4.56770      3.37787      6.98254         0.001267      0.000923      0.000314
     -4.60531     -1.81757      8.16265         0.101801      0.108401     -0.019863
     -1.84811     -0.26502      8.21164         0.070532      0.055335      0.014458
     -1.84404     -0.32870     11.34848         0.001394      0.003613     -0.008047
     -0.64080      5.02025      6.36263         0.002614     -0.000548      0.009412
     -0.55494      1.95308      6.48741        -0.008897     -0.008915      0.010311
     -0.51264      1.97708      3.32242        -0.001383     -0.016428      0.006360
      0.73895     -1.95291      8.22894        -0.000379     -0.000006      0.000020
      0.77401     -1.94861     11.43914        -0.006234     -0.001447     -0.003151
      0.93668     -5.00445      8.33226         0.000589     -0.001194     -0.001225
      2.12959      0.28845      3.34159         0.001956     -0.000918      0.000916
      4.98307      1.87310      6.45833        -0.002070     -0.001427     -0.001508
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30240653 eV

  ML energy  without entropy=     -320.30240653  ML energy(sigma->0) =     -320.30240653

      MLFF:  cpu time      0.0192: real time      0.0333
     LOOP+:  cpu time      0.0192: real time      0.0333
 Finite differences progress:
  Degree of freedom:  26/126
  Displacement:        1/  2
  Total:              51/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


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

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


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


The static configuration has the point symmetry C_1 .


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

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


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


The dynamic configuration has the point symmetry C_1 .


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

 
 KPOINTS: auto k-points                           

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

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.57576   -14.23311   -11.90824    -0.29299    -0.33275    -0.01306
  in kB     -27.03379   -28.34280   -23.71321    -0.58344    -0.66262    -0.02600
  external pressure =      -26.36 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.36 kB
  Total+kin.   -27.034     -28.343     -23.713      -0.583      -0.663      -0.026
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925         0.000682     -0.000438     -0.000232
     -4.36816      2.20643      9.09076         0.000806     -0.002269      0.001069
      0.76779     -1.50740      4.81293         0.000676      0.000254     -0.000275
     -0.18013     -1.04183      5.12405         0.000043     -0.000393     -0.000004
      0.70327     -1.92676      3.79911        -0.000060      0.000439      0.000388
      1.07692     -2.29111      5.51633        -0.000073      0.000048      0.000011
     -1.09942      5.14300      4.81561        -0.008628      0.000749      0.014404
     -4.19884     -3.35588      7.81085        -0.014597     -0.034856      0.002454
     -3.33679     -0.85261      7.91664         0.240407      0.200396     -0.006828
     -1.68333      0.12372      9.79044        -0.011555      0.002093     -0.017025
     -1.72128      1.34011      2.46286        -0.003134     -0.003773     -0.001165
     -1.65897      1.06724      7.30586        -0.025874     -0.020325      0.012029
     -0.88638      1.80959      4.88979        -0.001938     -0.003250      0.007692
     -0.79453      3.51148      6.92430        -0.000942     -0.005511      0.002314
     -0.74456     -1.38999      7.80050         0.002335      0.006470      0.000376
     -0.51108     -1.06699     11.91221        -0.002820      0.001350     -0.001502
     -4.57496      1.42801      9.90761         0.001690      0.001432     -0.001871
      0.76767     -3.51115      7.72611         0.000253     -0.000437     -0.000659
      0.88689      5.51608      6.58286         0.002014      0.001458      0.000200
      0.83902      1.15139      2.95212         0.002501     -0.003602      0.000715
      0.90569     -1.86683      9.83541        -0.000988     -0.000075     -0.001145
      0.94654      1.48419      6.78482        -0.004068     -0.000304      0.000890
      1.57805     -4.92788      9.81838        -0.000086     -0.000376     -0.000483
      1.91911     -1.13624      7.52886         0.000092      0.000783     -0.000286
      1.82281     -0.45849      4.84301         0.000277     -0.000359      0.000548
     -2.11212      1.00404     12.23492         0.000461     -0.000823     -0.002016
     -5.83500     -1.31837      7.22510        -0.011971      0.002273     -0.003975
     -1.66085      5.96682      7.20229        -0.000084      0.000563      0.001618
      3.42798      1.19584      3.55220         0.000647     -0.000127     -0.000061
      3.75571      0.86751      6.55913        -0.000348     -0.000565      0.000063
      4.56770      3.37787      6.98254        -0.001259     -0.001175     -0.000237
     -4.60531     -1.81757      8.16265        -0.107168     -0.110262      0.020754
     -1.84811     -0.26502      8.21164        -0.069215     -0.055999     -0.014080
     -1.84404     -0.32870     11.34848        -0.001486     -0.004048      0.007976
     -0.64080      5.02025      6.36263        -0.003051      0.000581     -0.009586
     -0.55494      1.95308      6.48741         0.008974      0.009233     -0.010741
     -0.51264      1.97708      3.32242         0.001456      0.016922     -0.006213
      0.73895     -1.95291      8.22894        -0.000219     -0.000314     -0.000109
      0.77401     -1.94861     11.43914         0.005952      0.000900      0.003040
      0.93668     -5.00445      8.33226        -0.000349      0.001092      0.001148
      2.12959      0.28845      3.34159        -0.001740      0.001146     -0.000717
      4.98307      1.87310      6.45833         0.002385      0.001099      0.001520
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30239226 eV

  ML energy  without entropy=     -320.30239226  ML energy(sigma->0) =     -320.30239226

      MLFF:  cpu time      0.0197: real time      0.0315
     LOOP+:  cpu time      0.0197: real time      0.0315
 Finite differences progress:
  Degree of freedom:  26/126
  Displacement:        2/  2
  Total:              52/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


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

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


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


The static configuration has the point symmetry C_1 .


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

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


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


The dynamic configuration has the point symmetry C_1 .


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

 
 KPOINTS: auto k-points                           

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

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.51196   -14.30769   -11.86366    -0.29521    -0.29011     0.06528
  in kB     -26.90674   -28.49132   -23.62445    -0.58787    -0.57771     0.13000
  external pressure =      -26.34 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.34 kB
  Total+kin.   -26.907     -28.491     -23.624      -0.588      -0.578       0.130
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925         0.000266      0.000087     -0.000340
     -4.36816      2.20643      9.09076        -0.000502     -0.000240      0.001032
      0.76779     -1.50740      4.81293         0.000400      0.000012      0.000089
     -0.18013     -1.04183      5.12405         0.000148      0.000100     -0.000177
      0.70327     -1.92676      3.79911         0.000134     -0.000241     -0.000180
      1.07692     -2.29111      5.51633         0.000274     -0.000257     -0.000036
     -1.09942      5.14300      4.81561        -0.015135     -0.010294      0.011739
     -4.19884     -3.35588      7.81085         0.000887      0.004641     -0.005251
     -3.33679     -0.84261      7.92664        -0.009084      0.006478     -0.067462
     -1.68333      0.12372      9.79044         0.017003      0.006739      0.013265
     -1.72128      1.34011      2.46286         0.000213      0.000129      0.000249
     -1.65897      1.06724      7.30586        -0.008499     -0.009521     -0.002141
     -0.88638      1.80959      4.88979        -0.000523     -0.000405      0.000036
     -0.79453      3.51148      6.92430        -0.000430     -0.003986      0.001962
     -0.74456     -1.38999      7.80050        -0.004418      0.001142     -0.005359
     -0.51108     -1.06699     11.91221         0.003756     -0.002077      0.001831
     -4.57496      1.42801      9.90761        -0.000445      0.001699      0.000791
      0.76767     -3.51115      7.72611         0.000126      0.000608      0.000320
      0.88689      5.51608      6.58286         0.000129     -0.000691      0.001972
      0.83902      1.15139      2.95212        -0.000425      0.000504      0.000801
      0.90569     -1.86683      9.83541         0.000541     -0.000227      0.000365
      0.94654      1.48419      6.78482        -0.000935     -0.000365     -0.000130
      1.57805     -4.92788      9.81838         0.000130      0.000241      0.000384
      1.91911     -1.13624      7.52886        -0.000397      0.000418      0.000567
      1.82281     -0.45849      4.84301         0.000104      0.000039      0.000502
     -2.11212      1.00404     12.23492        -0.000679      0.001507      0.002956
     -5.83500     -1.31837      7.22510         0.013288      0.003241     -0.001302
     -1.66085      5.96682      7.20229        -0.001242      0.001749      0.002946
      3.42798      1.19584      3.55220        -0.000453      0.000899      0.000935
      3.75571      0.86751      6.55913         0.000228     -0.000122      0.000301
      4.56770      3.37787      6.98254         0.001122      0.000790      0.000234
     -4.60531     -1.81757      8.16265        -0.028962     -0.021453      0.034475
     -1.84811     -0.26502      8.21164         0.037000      0.014475      0.036649
     -1.84404     -0.32870     11.34848        -0.000548      0.002047     -0.010958
     -0.64080      5.02025      6.36263        -0.001401      0.001911     -0.010835
     -0.55494      1.95308      6.48741         0.002816      0.005462     -0.002629
     -0.51264      1.97708      3.32242         0.000251     -0.000034     -0.000400
      0.73895     -1.95291      8.22894        -0.000226     -0.000266     -0.000529
      0.77401     -1.94861     11.43914        -0.006718     -0.000491     -0.002160
      0.93668     -5.00445      8.33226         0.001161     -0.001830     -0.002200
      2.12959      0.28845      3.34159         0.001055     -0.001681     -0.002043
      4.98307      1.87310      6.45833        -0.000013     -0.000738     -0.000270
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30305619 eV

  ML energy  without entropy=     -320.30305619  ML energy(sigma->0) =     -320.30305619

      MLFF:  cpu time      0.0196: real time      0.0248
     LOOP+:  cpu time      0.0196: real time      0.0249
 Finite differences progress:
  Degree of freedom:  27/126
  Displacement:        1/  2
  Total:              53/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


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

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


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


The static configuration has the point symmetry C_1 .


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

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


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


The dynamic configuration has the point symmetry C_1 .


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

 
 KPOINTS: auto k-points                           

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

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.71481   -14.34583   -11.93545    -0.41927    -0.29932     0.06385
  in kB     -27.31069   -28.56726   -23.76741    -0.83491    -0.59605     0.12714
  external pressure =      -26.55 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.55 kB
  Total+kin.   -27.311     -28.567     -23.767      -0.835      -0.596       0.127
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925        -0.000193      0.000342      0.000135
     -4.36816      2.20643      9.09076         0.000638      0.000564     -0.000679
      0.76779     -1.50740      4.81293         0.000250     -0.000308     -0.000040
     -0.18013     -1.04183      5.12405        -0.000001     -0.000218      0.000195
      0.70327     -1.92676      3.79911         0.000034      0.000149      0.000188
      1.07692     -2.29111      5.51633        -0.000079      0.000202      0.000064
     -1.09942      5.14300      4.81561         0.014393      0.010098     -0.011774
     -4.19884     -3.35588      7.81085        -0.000624     -0.004374      0.005329
     -3.33679     -0.84261      7.90664         0.008585     -0.006257      0.068581
     -1.68333      0.12372      9.79044        -0.016540     -0.006640     -0.013169
     -1.72128      1.34011      2.46286         0.000169     -0.000045     -0.000465
     -1.65897      1.06724      7.30586         0.009154      0.009164      0.002184
     -0.88638      1.80959      4.88979        -0.000047      0.000858     -0.000110
     -0.79453      3.51148      6.92430         0.000060      0.004081     -0.001911
     -0.74456     -1.38999      7.80050         0.003668     -0.002009      0.005500
     -0.51108     -1.06699     11.91221        -0.003911      0.001692     -0.001787
     -4.57496      1.42801      9.90761         0.000877     -0.000613      0.000469
      0.76767     -3.51115      7.72611         0.000421     -0.000694     -0.000610
      0.88689      5.51608      6.58286        -0.000266      0.000473     -0.002459
      0.83902      1.15139      2.95212         0.000467     -0.000409     -0.000093
      0.90569     -1.86683      9.83541        -0.000911     -0.000171     -0.000399
      0.94654      1.48419      6.78482         0.001232      0.001038     -0.000883
      1.57805     -4.92788      9.81838        -0.000080     -0.000285     -0.000395
      1.91911     -1.13624      7.52886        -0.000481      0.000192     -0.000437
      1.82281     -0.45849      4.84301         0.000435     -0.000263     -0.000470
     -2.11212      1.00404     12.23492         0.000664     -0.001870     -0.002891
     -5.83500     -1.31837      7.22510        -0.013376     -0.003370      0.001100
     -1.66085      5.96682      7.20229         0.001256     -0.001426     -0.003109
      3.42798      1.19584      3.55220         0.000450     -0.000624     -0.000909
      3.75571      0.86751      6.55913         0.000040     -0.000207     -0.000081
      4.56770      3.37787      6.98254        -0.001088     -0.001040     -0.000146
     -4.60531     -1.81757      8.16265         0.029346      0.022192     -0.035155
     -1.84811     -0.26502      8.21164        -0.037686     -0.015013     -0.037200
     -1.84404     -0.32870     11.34848         0.000458     -0.002480      0.010881
     -0.64080      5.02025      6.36263         0.000980     -0.001865      0.010669
     -0.55494      1.95308      6.48741        -0.002716     -0.005108      0.002202
     -0.51264      1.97708      3.32242        -0.000180      0.000344      0.000580
      0.73895     -1.95291      8.22894        -0.000376     -0.000057      0.000441
      0.77401     -1.94861     11.43914         0.006409     -0.000044      0.002035
      0.93668     -5.00445      8.33226        -0.000912      0.001719      0.002119
      2.12959      0.28845      3.34159        -0.000808      0.001877      0.002244
      4.98307      1.87310      6.45833         0.000288      0.000404      0.000255
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30305072 eV

  ML energy  without entropy=     -320.30305072  ML energy(sigma->0) =     -320.30305072

      MLFF:  cpu time      0.0195: real time      0.0298
     LOOP+:  cpu time      0.0195: real time      0.0298
 Finite differences progress:
  Degree of freedom:  27/126
  Displacement:        2/  2
  Total:              54/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


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

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


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


The static configuration has the point symmetry C_1 .


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

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


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


The dynamic configuration has the point symmetry C_1 .


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

 
 KPOINTS: auto k-points                           

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

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.64228   -14.33608   -11.97833    -0.38455    -0.29301     0.06570
  in kB     -27.16627   -28.54785   -23.85278    -0.76577    -0.58347     0.13083
  external pressure =      -26.52 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.52 kB
  Total+kin.   -27.166     -28.548     -23.853      -0.766      -0.583       0.131
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925        -0.001104     -0.000624      0.001255
     -4.36816      2.20643      9.09076         0.000827     -0.000085     -0.000021
      0.76779     -1.50740      4.81293         0.000383     -0.000101      0.000459
     -0.18013     -1.04183      5.12405         0.000027     -0.000352      0.000017
      0.70327     -1.92676      3.79911         0.000150      0.000237      0.000077
      1.07692     -2.29111      5.51633         0.000125     -0.000093     -0.000209
     -1.09942      5.14300      4.81561         0.001928      0.001200      0.000104
     -4.19884     -3.35588      7.81085         0.001060      0.003178      0.000490
     -3.33679     -0.84261      7.91664         0.009898      0.011911      0.016792
     -1.67333      0.12372      9.79044        -0.062765     -0.012269      0.001643
     -1.72128      1.34011      2.46286         0.000350      0.000075     -0.000153
     -1.65897      1.06724      7.30586        -0.005848      0.000443     -0.001429
     -0.88638      1.80959      4.88979        -0.000146      0.001280     -0.000262
     -0.79453      3.51148      6.92430         0.000893      0.002883     -0.000689
     -0.74456     -1.38999      7.80050        -0.000133     -0.009007     -0.011321
     -0.51108     -1.06699     11.91221         0.003369     -0.008876      0.013170
     -4.57496      1.42801      9.90761         0.002076     -0.000494     -0.000127
      0.76767     -3.51115      7.72611         0.000955     -0.002921     -0.000958
      0.88689      5.51608      6.58286         0.006624      0.011051     -0.013557
      0.83902      1.15139      2.95212         0.000563      0.000095      0.000200
      0.90569     -1.86683      9.83541         0.002209     -0.002984     -0.000212
      0.94654      1.48419      6.78482         0.000020      0.001217     -0.001515
      1.57805     -4.92788      9.81838         0.000244     -0.000978     -0.001061
      1.91911     -1.13624      7.52886         0.000898      0.000578     -0.001248
      1.82281     -0.45849      4.84301         0.000662     -0.000256     -0.001035
     -2.11212      1.00404     12.23492        -0.004098     -0.001578     -0.004668
     -5.83500     -1.31837      7.22510         0.005435      0.000191      0.002315
     -1.66085      5.96682      7.20229         0.001908     -0.000584     -0.001411
      3.42798      1.19584      3.55220         0.000440     -0.000356     -0.000519
      3.75571      0.86751      6.55913         0.000545     -0.000279     -0.000287
      4.56770      3.37787      6.98254         0.000987     -0.002634      0.000409
     -4.60531     -1.81757      8.16265        -0.009861     -0.006488     -0.000919
     -1.84811     -0.26502      8.21164         0.033464      0.005245      0.018509
     -1.84404     -0.32870     11.34848         0.033614      0.004619     -0.020885
     -0.64080      5.02025      6.36263        -0.008323     -0.003363      0.000354
     -0.55494      1.95308      6.48741         0.000273     -0.003002      0.000890
     -0.51264      1.97708      3.32242        -0.000307     -0.001920      0.000590
      0.73895     -1.95291      8.22894        -0.006265      0.004191      0.002827
      0.77401     -1.94861     11.43914        -0.008164      0.004523     -0.002170
      0.93668     -5.00445      8.33226        -0.001429      0.003509      0.002018
      2.12959      0.28845      3.34159        -0.001293      0.001139      0.001838
      4.98307      1.87310      6.45833        -0.000193      0.001679      0.000700
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30308072 eV

  ML energy  without entropy=     -320.30308072  ML energy(sigma->0) =     -320.30308072

      MLFF:  cpu time      0.0197: real time      0.0249
     LOOP+:  cpu time      0.0197: real time      0.0249
 Finite differences progress:
  Degree of freedom:  28/126
  Displacement:        1/  2
  Total:              55/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


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

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


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


The static configuration has the point symmetry C_1 .


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

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


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


The dynamic configuration has the point symmetry C_1 .


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

 
 KPOINTS: auto k-points                           

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

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.58444   -14.31669   -11.82202    -0.32948    -0.29666     0.06387
  in kB     -27.05109   -28.50922   -23.54153    -0.65610    -0.59076     0.12718
  external pressure =      -26.37 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.37 kB
  Total+kin.   -27.051     -28.509     -23.542      -0.656      -0.591       0.127
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925         0.001174      0.001056     -0.001455
     -4.36816      2.20643      9.09076        -0.000704      0.000456      0.000325
      0.76779     -1.50740      4.81293         0.000264     -0.000200     -0.000415
     -0.18013     -1.04183      5.12405         0.000123      0.000230      0.000006
      0.70327     -1.92676      3.79911         0.000016     -0.000339     -0.000060
      1.07692     -2.29111      5.51633         0.000063      0.000033      0.000247
     -1.09942      5.14300      4.81561        -0.002396     -0.001292     -0.000213
     -4.19884     -3.35588      7.81085        -0.000806     -0.002958     -0.000424
     -3.33679     -0.84261      7.91664        -0.010359     -0.011443     -0.016751
     -1.69333      0.12372      9.79044         0.062424      0.011815     -0.001606
     -1.72128      1.34011      2.46286         0.000017     -0.000009     -0.000066
     -1.65897      1.06724      7.30586         0.006482     -0.000827      0.001441
     -0.88638      1.80959      4.88979        -0.000433     -0.000837      0.000203
     -0.79453      3.51148      6.92430        -0.001257     -0.002782      0.000744
     -0.74456     -1.38999      7.80050        -0.000658      0.008081      0.011398
     -0.51108     -1.06699     11.91221        -0.003598      0.008462     -0.013010
     -4.57496      1.42801      9.90761        -0.001653      0.001581      0.001444
      0.76767     -3.51115      7.72611        -0.000413      0.002820      0.000663
      0.88689      5.51608      6.58286        -0.006713     -0.011388      0.013234
      0.83902      1.15139      2.95212        -0.000504     -0.000006      0.000508
      0.90569     -1.86683      9.83541        -0.002569      0.002548      0.000166
      0.94654      1.48419      6.78482         0.000275     -0.000545      0.000504
      1.57805     -4.92788      9.81838        -0.000200      0.000930      0.001020
      1.91911     -1.13624      7.52886        -0.001771      0.000027      0.001374
      1.82281     -0.45849      4.84301        -0.000119      0.000032      0.001066
     -2.11212      1.00404     12.23492         0.004118      0.001196      0.004721
     -5.83500     -1.31837      7.22510        -0.005517     -0.000335     -0.002576
     -1.66085      5.96682      7.20229        -0.001871      0.000909      0.001254
      3.42798      1.19584      3.55220        -0.000418      0.000631      0.000538
      3.75571      0.86751      6.55913        -0.000277     -0.000048      0.000505
      4.56770      3.37787      6.98254        -0.000979      0.002372     -0.000315
     -4.60531     -1.81757      8.16265         0.009494      0.006676      0.000873
     -1.84811     -0.26502      8.21164        -0.033245     -0.005197     -0.017439
     -1.84404     -0.32870     11.34848        -0.033322     -0.004639      0.019712
     -0.64080      5.02025      6.36263         0.007806      0.003383     -0.000614
     -0.55494      1.95308      6.48741        -0.000133      0.003387     -0.001313
     -0.51264      1.97708      3.32242         0.000380      0.002303     -0.000434
      0.73895     -1.95291      8.22894         0.005676     -0.004488     -0.002861
      0.77401     -1.94861     11.43914         0.007971     -0.005081      0.002009
      0.93668     -5.00445      8.33226         0.001634     -0.003568     -0.002060
      2.12959      0.28845      3.34159         0.001518     -0.000936     -0.001637
      4.98307      1.87310      6.45833         0.000479     -0.002011     -0.000706
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30308043 eV

  ML energy  without entropy=     -320.30308043  ML energy(sigma->0) =     -320.30308043

      MLFF:  cpu time      0.0199: real time      0.0231
     LOOP+:  cpu time      0.0199: real time      0.0231
 Finite differences progress:
  Degree of freedom:  28/126
  Displacement:        2/  2
  Total:              56/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


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

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


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


The static configuration has the point symmetry C_1 .


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

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


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


The dynamic configuration has the point symmetry C_1 .


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

 
 KPOINTS: auto k-points                           

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

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.62477   -14.36977   -12.07550    -0.37384    -0.28408     0.07073
  in kB     -27.13138   -28.61494   -24.04630    -0.74444    -0.56571     0.14085
  external pressure =      -26.60 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.60 kB
  Total+kin.   -27.131     -28.615     -24.046      -0.744      -0.566       0.141
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925         0.000140      0.001620     -0.000741
     -4.36816      2.20643      9.09076        -0.000242      0.001253      0.000093
      0.76779     -1.50740      4.81293         0.000084     -0.000513     -0.000421
     -0.18013     -1.04183      5.12405         0.000293     -0.000114      0.000055
      0.70327     -1.92676      3.79911        -0.000083     -0.000349     -0.000055
      1.07692     -2.29111      5.51633        -0.000223      0.000410      0.000330
     -1.09942      5.14300      4.81561         0.001306      0.000183     -0.000248
     -4.19884     -3.35588      7.81085         0.000437      0.002196     -0.000062
     -3.33679     -0.84261      7.91664         0.006892     -0.001868      0.006793
     -1.68333      0.13372      9.79044        -0.011924     -0.087683      0.010735
     -1.72128      1.34011      2.46286         0.000145      0.000573     -0.000153
     -1.65897      1.06724      7.30586         0.003799      0.001125     -0.016451
     -0.88638      1.80959      4.88979         0.000565      0.001471     -0.002058
     -0.79453      3.51148      6.92430         0.001284      0.003683     -0.000890
     -0.74456     -1.38999      7.80050        -0.010290      0.002319      0.013317
     -0.51108     -1.06699     11.91221        -0.006725      0.000154     -0.008767
     -4.57496      1.42801      9.90761        -0.001462      0.000826      0.001557
      0.76767     -3.51115      7.72611        -0.001247      0.003556      0.000807
      0.88689      5.51608      6.58286         0.014276      0.004158     -0.012302
      0.83902      1.15139      2.95212         0.000090      0.000372      0.000191
      0.90569     -1.86683      9.83541        -0.002455      0.001014      0.000447
      0.94654      1.48419      6.78482         0.001585      0.000240     -0.000974
      1.57805     -4.92788      9.81838        -0.000405      0.001098      0.001668
      1.91911     -1.13624      7.52886        -0.002647     -0.000255      0.001063
      1.82281     -0.45849      4.84301         0.000493     -0.000203      0.000050
     -2.11212      1.00404     12.23492        -0.003666      0.000356      0.014971
     -5.83500     -1.31837      7.22510        -0.000380      0.000008      0.000027
     -1.66085      5.96682      7.20229         0.001972     -0.000711     -0.000958
      3.42798      1.19584      3.55220        -0.001478      0.000126      0.000419
      3.75571      0.86751      6.55913         0.000158      0.000124      0.000228
      4.56770      3.37787      6.98254        -0.000867      0.002541     -0.000042
     -4.60531     -1.81757      8.16265        -0.004197     -0.002970      0.001360
     -1.84811     -0.26502      8.21164         0.005422      0.042664      0.047455
     -1.84404     -0.32870     11.34848         0.003967      0.046324     -0.056141
     -0.64080      5.02025      6.36263        -0.009108     -0.003217     -0.001242
     -0.55494      1.95308      6.48741        -0.004716     -0.005062      0.003226
     -0.51264      1.97708      3.32242        -0.000290     -0.001555      0.001078
      0.73895     -1.95291      8.22894         0.008646     -0.004042      0.000053
      0.77401     -1.94861     11.43914         0.006287     -0.004269     -0.001126
      0.93668     -5.00445      8.33226         0.003735     -0.004688     -0.003287
      2.12959      0.28845      3.34159         0.000198      0.001312      0.000830
      4.98307      1.87310      6.45833         0.000629     -0.002204     -0.000837
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30295616 eV

  ML energy  without entropy=     -320.30295616  ML energy(sigma->0) =     -320.30295616

      MLFF:  cpu time      0.0198: real time      0.0227
     LOOP+:  cpu time      0.0198: real time      0.0227
 Finite differences progress:
  Degree of freedom:  29/126
  Displacement:        1/  2
  Total:              57/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


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

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


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


The static configuration has the point symmetry C_1 .


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

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


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


The dynamic configuration has the point symmetry C_1 .


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

 
 KPOINTS: auto k-points                           

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

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.60003   -14.28543   -11.72126    -0.34029    -0.30559     0.05816
  in kB     -27.08213   -28.44698   -23.34089    -0.67764    -0.60853     0.11581
  external pressure =      -26.29 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.29 kB
  Total+kin.   -27.082     -28.447     -23.341      -0.678      -0.609       0.116
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925        -0.000063     -0.001180      0.000529
     -4.36816      2.20643      9.09076         0.000376     -0.000938      0.000250
      0.76779     -1.50740      4.81293         0.000561      0.000216      0.000468
     -0.18013     -1.04183      5.12405        -0.000140     -0.000009     -0.000039
      0.70327     -1.92676      3.79911         0.000245      0.000257      0.000069
      1.07692     -2.29111      5.51633         0.000415     -0.000458     -0.000296
     -1.09942      5.14300      4.81561        -0.001776     -0.000265      0.000126
     -4.19884     -3.35588      7.81085        -0.000175     -0.001953      0.000131
     -3.33679     -0.84261      7.91664        -0.007318      0.002478     -0.006585
     -1.68333      0.11372      9.79044         0.012161      0.086223     -0.011101
     -1.72128      1.34011      2.46286         0.000224     -0.000510     -0.000067
     -1.65897      1.06724      7.30586        -0.003135     -0.001509      0.016373
     -0.88638      1.80959      4.88979        -0.001143     -0.001024      0.001996
     -0.79453      3.51148      6.92430        -0.001642     -0.003582      0.000942
     -0.74456     -1.38999      7.80050         0.009639     -0.003202     -0.013343
     -0.51108     -1.06699     11.91221         0.006566     -0.000495      0.008902
     -4.57496      1.42801      9.90761         0.001850      0.000288     -0.000279
      0.76767     -3.51115      7.72611         0.001787     -0.003655     -0.001090
      0.88689      5.51608      6.58286        -0.014496     -0.004394      0.011983
      0.83902      1.15139      2.95212        -0.000035     -0.000285      0.000517
      0.90569     -1.86683      9.83541         0.002070     -0.001402     -0.000487
      0.94654      1.48419      6.78482        -0.001283      0.000427     -0.000033
      1.57805     -4.92788      9.81838         0.000451     -0.001145     -0.001709
      1.91911     -1.13624      7.52886         0.001785      0.000863     -0.000930
      1.82281     -0.45849      4.84301         0.000049     -0.000025     -0.000015
     -2.11212      1.00404     12.23492         0.003668     -0.000755     -0.014876
     -5.83500     -1.31837      7.22510         0.000311     -0.000158     -0.000286
     -1.66085      5.96682      7.20229        -0.001948      0.001032      0.000799
      3.42798      1.19584      3.55220         0.001497      0.000149     -0.000397
      3.75571      0.86751      6.55913         0.000107     -0.000454     -0.000008
      4.56770      3.37787      6.98254         0.000873     -0.002790      0.000131
     -4.60531     -1.81757      8.16265         0.003813      0.003146     -0.001402
     -1.84811     -0.26502      8.21164        -0.005525     -0.042291     -0.047196
     -1.84404     -0.32870     11.34848        -0.004032     -0.046034      0.056191
     -0.64080      5.02025      6.36263         0.008589      0.003243      0.001010
     -0.55494      1.95308      6.48741         0.004849      0.005457     -0.003653
     -0.51264      1.97708      3.32242         0.000362      0.001930     -0.000919
      0.73895     -1.95291      8.22894        -0.009219      0.003709     -0.000158
      0.77401     -1.94861     11.43914        -0.006475      0.003695      0.001013
      0.93668     -5.00445      8.33226        -0.003536      0.004632      0.003246
      2.12959      0.28845      3.34159         0.000036     -0.001109     -0.000633
      4.98307      1.87310      6.45833        -0.000342      0.001875      0.000829
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30296144 eV

  ML energy  without entropy=     -320.30296144  ML energy(sigma->0) =     -320.30296144

      MLFF:  cpu time      0.0205: real time      0.0219
     LOOP+:  cpu time      0.0205: real time      0.0219
 Finite differences progress:
  Degree of freedom:  29/126
  Displacement:        2/  2
  Total:              58/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


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

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


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


The static configuration has the point symmetry C_1 .


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

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


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


The dynamic configuration has the point symmetry C_1 .


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

 
 KPOINTS: auto k-points                           

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

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.60757   -14.31082   -11.88238    -0.33772    -0.53263    -0.01828
  in kB     -27.09715   -28.49754   -23.66171    -0.67251    -1.06065    -0.03640
  external pressure =      -26.42 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.42 kB
  Total+kin.   -27.097     -28.498     -23.662      -0.673      -1.061      -0.036
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925         0.002364      0.000168     -0.001008
     -4.36816      2.20643      9.09076         0.000376     -0.000637      0.000964
      0.76779     -1.50740      4.81293         0.001070     -0.000103     -0.000849
     -0.18013     -1.04183      5.12405         0.000286      0.000234     -0.000148
      0.70327     -1.92676      3.79911         0.000055      0.000066      0.000056
      1.07692     -2.29111      5.51633         0.000127      0.000040      0.000199
     -1.09942      5.14300      4.81561         0.000205     -0.000076     -0.004819
     -4.19884     -3.35588      7.81085         0.001893      0.004093      0.000228
     -3.33679     -0.84261      7.91664         0.026326      0.017212      0.013344
     -1.68333      0.12372      9.80044         0.003445      0.015258     -0.565022
     -1.72128      1.34011      2.46286         0.000749      0.000060      0.000762
     -1.65897      1.06724      7.30586        -0.009032     -0.019182      0.034981
     -0.88638      1.80959      4.88979        -0.002039     -0.001651      0.006135
     -0.79453      3.51148      6.92430        -0.003506     -0.008883      0.000337
     -0.74456     -1.38999      7.80050        -0.020447      0.021107      0.017318
     -0.51108     -1.06699     11.91221         0.021926     -0.020610      0.018507
     -4.57496      1.42801      9.90761        -0.000148      0.001299     -0.000337
      0.76767     -3.51115      7.72611        -0.003905      0.009137     -0.000476
      0.88689      5.51608      6.58286        -0.025036     -0.020013      0.010092
      0.83902      1.15139      2.95212        -0.001015      0.000705      0.000896
      0.90569     -1.86683      9.83541         0.000292     -0.000397     -0.005834
      0.94654      1.48419      6.78482        -0.005377     -0.001118      0.000560
      1.57805     -4.92788      9.81838        -0.000292      0.002232      0.005859
      1.91911     -1.13624      7.52886        -0.004389      0.000542      0.000478
      1.82281     -0.45849      4.84301        -0.000609     -0.000064      0.001131
     -2.11212      1.00404     12.23492        -0.014031      0.019823      0.037042
     -5.83500     -1.31837      7.22510         0.009578      0.000260      0.001483
     -1.66085      5.96682      7.20229        -0.003621      0.000320      0.000777
      3.42798      1.19584      3.55220        -0.005522      0.000696      0.002120
      3.75571      0.86751      6.55913        -0.000694     -0.000637      0.000705
      4.56770      3.37787      6.98254         0.002227     -0.004552     -0.000070
     -4.60531     -1.81757      8.16265        -0.016836     -0.009872      0.004805
     -1.84811     -0.26502      8.21164         0.015684      0.043681      0.206502
     -1.84404     -0.32870     11.34848        -0.017215     -0.057805      0.222221
     -0.64080      5.02025      6.36263         0.015297      0.007731      0.004731
     -0.55494      1.95308      6.48741         0.016286      0.016384     -0.010384
     -0.51264      1.97708      3.32242         0.000151     -0.001194     -0.002098
      0.73895     -1.95291      8.22894         0.017593     -0.010232      0.006391
      0.77401     -1.94861     11.43914        -0.018761      0.010294      0.006758
      0.93668     -5.00445      8.33226         0.013154     -0.015184     -0.011003
      2.12959      0.28845      3.34159         0.003462     -0.000414     -0.001275
      4.98307      1.87310      6.45833        -0.000071      0.001281     -0.002061
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30056839 eV

  ML energy  without entropy=     -320.30056839  ML energy(sigma->0) =     -320.30056839

      MLFF:  cpu time      0.0201: real time      0.0223
     LOOP+:  cpu time      0.0200: real time      0.0223
 Finite differences progress:
  Degree of freedom:  30/126
  Displacement:        1/  2
  Total:              59/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


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

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


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


The static configuration has the point symmetry C_1 .


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

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


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


The dynamic configuration has the point symmetry C_1 .


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

 
 KPOINTS: auto k-points                           

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

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.61723   -14.33729   -11.87807    -0.37489    -0.05784     0.14775
  in kB     -27.11638   -28.55026   -23.65314    -0.74653    -0.11519     0.29421
  external pressure =      -26.44 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.44 kB
  Total+kin.   -27.116     -28.550     -23.653      -0.747      -0.115       0.294
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925        -0.002320      0.000267      0.000815
     -4.36816      2.20643      9.09076        -0.000252      0.000948     -0.000609
      0.76779     -1.50740      4.81293        -0.000439     -0.000193      0.000917
     -0.18013     -1.04183      5.12405        -0.000121     -0.000365      0.000142
      0.70327     -1.92676      3.79911         0.000109     -0.000153     -0.000040
      1.07692     -2.29111      5.51633         0.000056     -0.000084     -0.000156
     -1.09942      5.14300      4.81561        -0.000672      0.000008      0.004703
     -4.19884     -3.35588      7.81085        -0.001634     -0.003860     -0.000160
     -3.33679     -0.84261      7.91664        -0.027014     -0.016815     -0.013084
     -1.68333      0.12372      9.78044         0.000197     -0.006585      0.565360
     -1.72128      1.34011      2.46286        -0.000380      0.000008     -0.000984
     -1.65897      1.06724      7.30586         0.009798      0.019227     -0.035626
     -0.88638      1.80959      4.88979         0.001458      0.002097     -0.006217
     -0.79453      3.51148      6.92430         0.003150      0.009005     -0.000271
     -0.74456     -1.38999      7.80050         0.019950     -0.022272     -0.017276
     -0.51108     -1.06699     11.91221        -0.021892      0.020025     -0.018368
     -4.57496      1.42801      9.90761         0.000613     -0.000217      0.001589
      0.76767     -3.51115      7.72611         0.004444     -0.009215      0.000192
      0.88689      5.51608      6.58286         0.024775      0.019672     -0.010640
      0.83902      1.15139      2.95212         0.001069     -0.000619     -0.000194
      0.90569     -1.86683      9.83541        -0.000677      0.000032      0.005782
      0.94654      1.48419      6.78482         0.005722      0.001794     -0.001562
      1.57805     -4.92788      9.81838         0.000338     -0.002280     -0.005885
      1.91911     -1.13624      7.52886         0.003507      0.000080     -0.000334
      1.82281     -0.45849      4.84301         0.001150     -0.000164     -0.001099
     -2.11212      1.00404     12.23492         0.013821     -0.019824     -0.036376
     -5.83500     -1.31837      7.22510        -0.009636     -0.000395     -0.001751
     -1.66085      5.96682      7.20229         0.003655      0.000009     -0.000944
      3.42798      1.19584      3.55220         0.005498     -0.000416     -0.002086
      3.75571      0.86751      6.55913         0.000962      0.000308     -0.000482
      4.56770      3.37787      6.98254        -0.002210      0.004283      0.000158
     -4.60531     -1.81757      8.16265         0.016516      0.010091     -0.004861
     -1.84811     -0.26502      8.21164        -0.017484     -0.047954     -0.221196
     -1.84404     -0.32870     11.34848         0.015547      0.052641     -0.207815
     -0.64080      5.02025      6.36263        -0.015770     -0.007720     -0.004978
     -0.55494      1.95308      6.48741        -0.016268     -0.016083      0.010013
     -0.51264      1.97708      3.32242        -0.000077      0.001573      0.002283
      0.73895     -1.95291      8.22894        -0.018248      0.009893     -0.006541
      0.77401     -1.94861     11.43914         0.018485     -0.010822     -0.006813
      0.93668     -5.00445      8.33226        -0.012877      0.015055      0.010898
      2.12959      0.28845      3.34159        -0.003205      0.000628      0.001470
      4.98307      1.87310      6.45833         0.000357     -0.001608      0.002026
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30056726 eV

  ML energy  without entropy=     -320.30056726  ML energy(sigma->0) =     -320.30056726

      MLFF:  cpu time      0.0211: real time      0.0318
     LOOP+:  cpu time      0.0211: real time      0.0318
 Finite differences progress:
  Degree of freedom:  30/126
  Displacement:        2/  2
  Total:              60/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


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

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


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


The static configuration has the point symmetry C_1 .


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

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


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


The dynamic configuration has the point symmetry C_1 .


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

 
 KPOINTS: auto k-points                           

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

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.59898   -14.31932   -11.89423    -0.13307    -0.15823     0.06471
  in kB     -27.08003   -28.51448   -23.68531    -0.26499    -0.31508     0.12886
  external pressure =      -26.43 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.43 kB
  Total+kin.   -27.080     -28.514     -23.685      -0.265      -0.315       0.129
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925        -0.014456     -0.006118     -0.000356
     -4.36816      2.20643      9.09076        -0.000001      0.000120      0.000186
      0.76779     -1.50740      4.81293         0.000184      0.000256     -0.000942
     -0.18013     -1.04183      5.12405         0.000357     -0.000103      0.000216
      0.70327     -1.92676      3.79911         0.000180      0.000172      0.000264
      1.07692     -2.29111      5.51633        -0.000052      0.000287     -0.000082
     -1.09942      5.14300      4.81561        -0.001262      0.001860      0.001857
     -4.19884     -3.35588      7.81085         0.004055      0.026773      0.005806
     -3.33679     -0.84261      7.91664         0.000951      0.003587      0.000155
     -1.68333      0.12372      9.79044         0.000275     -0.000070      0.000559
     -1.71128      1.34011      2.46286        -0.397900     -0.021766     -0.251547
     -1.65897      1.06724      7.30586        -0.000533     -0.000808      0.002056
     -0.88638      1.80959      4.88979        -0.000048      0.003657      0.022164
     -0.79453      3.51148      6.92430         0.000207      0.000986      0.001869
     -0.74456     -1.38999      7.80050         0.000441     -0.000577      0.000578
     -0.51108     -1.06699     11.91221         0.001574     -0.003710     -0.000113
     -4.57496      1.42801      9.90761         0.000290      0.000626      0.000559
      0.76767     -3.51115      7.72611         0.001498     -0.000846      0.001745
      0.88689      5.51608      6.58286         0.001114     -0.000112      0.000067
      0.83902      1.15139      2.95212         0.044002     -0.010857      0.011971
      0.90569     -1.86683      9.83541        -0.000346     -0.002309      0.002632
      0.94654      1.48419      6.78482         0.006403     -0.001289      0.001234
      1.57805     -4.92788      9.81838        -0.000471     -0.003960      0.019560
      1.91911     -1.13624      7.52886         0.002098      0.002804     -0.000573
      1.82281     -0.45849      4.84301         0.003480     -0.001250      0.005938
     -2.11212      1.00404     12.23492        -0.000205      0.000613      0.002155
     -5.83500     -1.31837      7.22510        -0.004242     -0.000402     -0.001989
     -1.66085      5.96682      7.20229         0.002431     -0.002783     -0.001269
      3.42798      1.19584      3.55220         0.007774      0.001261      0.003056
      3.75571      0.86751      6.55913         0.037245      0.009160      0.013147
      4.56770      3.37787      6.98254         0.008459     -0.029999      0.006162
     -4.60531     -1.81757      8.16265         0.005793     -0.013298     -0.000987
     -1.84811     -0.26502      8.21164        -0.000996     -0.000525     -0.000807
     -1.84404     -0.32870     11.34848        -0.001145      0.000264     -0.001092
     -0.64080      5.02025      6.36263        -0.001970      0.000445     -0.000597
     -0.55494      1.95308      6.48741        -0.002269      0.000334     -0.010406
     -0.51264      1.97708      3.32242         0.165415      0.072729      0.097870
      0.73895     -1.95291      8.22894        -0.002004     -0.000048     -0.001166
      0.77401     -1.94861     11.43914         0.003994      0.014353     -0.002025
      0.93668     -5.00445      8.33226        -0.004464     -0.001297     -0.009376
      2.12959      0.28845      3.34159        -0.018558      0.012254     -0.006022
      4.98307      1.87310      6.45833         0.152701     -0.050414      0.087547
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30140471 eV

  ML energy  without entropy=     -320.30140471  ML energy(sigma->0) =     -320.30140471

      MLFF:  cpu time      0.0214: real time      0.0238
     LOOP+:  cpu time      0.0214: real time      0.0238
 Finite differences progress:
  Degree of freedom:  31/126
  Displacement:        1/  2
  Total:              61/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


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

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


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


The static configuration has the point symmetry C_1 .


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

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


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


The dynamic configuration has the point symmetry C_1 .


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

 
 KPOINTS: auto k-points                           

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

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.61685   -14.32910   -11.89340    -0.58019    -0.43080     0.07557
  in kB     -27.11563   -28.53395   -23.68367    -1.15536    -0.85787     0.15049
  external pressure =      -26.44 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.44 kB
  Total+kin.   -27.116     -28.534     -23.684      -1.155      -0.858       0.150
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925         0.014560      0.006556      0.000123
     -4.36816      2.20643      9.09076         0.000133      0.000186      0.000186
      0.76779     -1.50740      4.81293         0.000482     -0.000525      0.000987
     -0.18013     -1.04183      5.12405        -0.000227     -0.000018     -0.000209
      0.70327     -1.92676      3.79911        -0.000010     -0.000269     -0.000251
      1.07692     -2.29111      5.51633         0.000246     -0.000344      0.000108
     -1.09942      5.14300      4.81561         0.000775     -0.001945     -0.001971
     -4.19884     -3.35588      7.81085        -0.003935     -0.026587     -0.005667
     -3.33679     -0.84261      7.91664        -0.001363     -0.003046      0.000112
     -1.68333      0.12372      9.79044        -0.000057      0.000009     -0.000569
     -1.73128      1.34011      2.46286         0.398565      0.014102      0.251631
     -1.65897      1.06724      7.30586         0.001227      0.000455     -0.002106
     -0.88638      1.80959      4.88979        -0.000628     -0.003171     -0.022396
     -0.79453      3.51148      6.92430        -0.000571     -0.000893     -0.001830
     -0.74456     -1.38999      7.80050        -0.001152     -0.000307     -0.000447
     -0.51108     -1.06699     11.91221        -0.001751      0.003318      0.000163
     -4.57496      1.42801      9.90761         0.000136      0.000480      0.000697
      0.76767     -3.51115      7.72611        -0.000938      0.000738     -0.002018
      0.88689      5.51608      6.58286        -0.001237     -0.000119     -0.000534
      0.83902      1.15139      2.95212        -0.043228      0.010847     -0.011044
      0.90569     -1.86683      9.83541        -0.000024      0.001902     -0.002671
      0.94654      1.48419      6.78482        -0.006119      0.001960     -0.002262
      1.57805     -4.92788      9.81838         0.000629      0.003912     -0.019381
      1.91911     -1.13624      7.52886        -0.002951     -0.002198      0.000707
      1.82281     -0.45849      4.84301        -0.002950      0.001017     -0.005897
     -2.11212      1.00404     12.23492         0.000188     -0.000966     -0.002072
     -5.83500     -1.31837      7.22510         0.004173      0.000255      0.001731
     -1.66085      5.96682      7.20229        -0.002417      0.003120      0.001109
      3.42798      1.19584      3.55220        -0.007758     -0.000978     -0.003038
      3.75571      0.86751      6.55913        -0.037644     -0.009682     -0.013147
      4.56770      3.37787      6.98254        -0.008368      0.029812     -0.006134
     -4.60531     -1.81757      8.16265        -0.006112      0.013547      0.000936
     -1.84811     -0.26502      8.21164         0.000885      0.000215      0.000891
     -1.84404     -0.32870     11.34848         0.001064     -0.000691      0.000954
     -0.64080      5.02025      6.36263         0.001519     -0.000388      0.000379
     -0.55494      1.95308      6.48741         0.002354     -0.000006      0.010062
     -0.51264      1.97708      3.32242        -0.159249     -0.068048     -0.091721
      0.73895     -1.95291      8.22894         0.001343     -0.000225      0.001044
      0.77401     -1.94861     11.43914        -0.004245     -0.014888      0.001919
      0.93668     -5.00445      8.33226         0.004664      0.001184      0.009276
      2.12959      0.28845      3.34159         0.018770     -0.012033      0.006226
      4.98307      1.87310      6.45833        -0.158780      0.053715     -0.093876
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30140003 eV

  ML energy  without entropy=     -320.30140003  ML energy(sigma->0) =     -320.30140003

      MLFF:  cpu time      0.0194: real time      0.0273
     LOOP+:  cpu time      0.0194: real time      0.0273
 Finite differences progress:
  Degree of freedom:  31/126
  Displacement:        2/  2
  Total:              62/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


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

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


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


The static configuration has the point symmetry C_1 .


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

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


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


The dynamic configuration has the point symmetry C_1 .


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

 
 KPOINTS: auto k-points                           

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

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.43905   -14.21408   -11.80059    -0.34660    -0.28539     0.18606
  in kB     -26.76157   -28.30491   -23.49885    -0.69020    -0.56830     0.37052
  external pressure =      -26.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.19 kB
  Total+kin.   -26.762     -28.305     -23.499      -0.690      -0.568       0.371
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925        -0.002155      0.000148     -0.000005
     -4.36816      2.20643      9.09076         0.000149      0.000067      0.000181
      0.76779     -1.50740      4.81293         0.000189     -0.000257     -0.000151
     -0.18013     -1.04183      5.12405        -0.000280      0.000177      0.000160
      0.70327     -1.92676      3.79911         0.000444     -0.000591     -0.000265
      1.07692     -2.29111      5.51633         0.000058     -0.000327      0.000407
     -1.09942      5.14300      4.81561        -0.001286      0.001541      0.003471
     -4.19884     -3.35588      7.81085         0.013231      0.020050      0.008554
     -3.33679     -0.84261      7.91664         0.001948      0.004080      0.000223
     -1.68333      0.12372      9.79044         0.000151      0.000515      0.000021
     -1.72128      1.35011      2.46286        -0.018087     -0.124885     -0.012337
     -1.65897      1.06724      7.30586        -0.000054     -0.000543      0.000299
     -0.88638      1.80959      4.88979         0.000667     -0.005221      0.002573
     -0.79453      3.51148      6.92430        -0.000396      0.000584      0.000656
     -0.74456     -1.38999      7.80050        -0.000019     -0.000028     -0.000714
     -0.51108     -1.06699     11.91221        -0.002452      0.003270      0.000087
     -4.57496      1.42801      9.90761         0.000101      0.000766      0.000743
      0.76767     -3.51115      7.72611         0.000137      0.000498     -0.000992
      0.88689      5.51608      6.58286        -0.000358      0.000338      0.000417
      0.83902      1.15139      2.95212        -0.008709     -0.004668     -0.001963
      0.90569     -1.86683      9.83541         0.000212      0.001326     -0.003520
      0.94654      1.48419      6.78482         0.001970     -0.000292     -0.000304
      1.57805     -4.92788      9.81838        -0.001718     -0.005432     -0.003491
      1.91911     -1.13624      7.52886         0.000636      0.000762     -0.000687
      1.82281     -0.45849      4.84301         0.000832      0.000435      0.000202
     -2.11212      1.00404     12.23492         0.000243     -0.000710     -0.000567
     -5.83500     -1.31837      7.22510        -0.000227      0.002424     -0.000347
     -1.66085      5.96682      7.20229        -0.000864      0.000175      0.000536
      3.42798      1.19584      3.55220        -0.001673     -0.000536      0.000026
      3.75571      0.86751      6.55913         0.012039     -0.003749      0.003945
      4.56770      3.37787      6.98254        -0.015491      0.017639     -0.008102
     -4.60531     -1.81757      8.16265         0.003145     -0.012974     -0.003498
     -1.84811     -0.26502      8.21164        -0.001812     -0.001364     -0.000128
     -1.84404     -0.32870     11.34848         0.001538     -0.001437      0.000127
     -0.64080      5.02025      6.36263         0.000073     -0.001157     -0.003133
     -0.55494      1.95308      6.48741        -0.000148      0.000370     -0.002494
     -0.51264      1.97708      3.32242         0.073065      0.068009      0.051681
      0.73895     -1.95291      8.22894        -0.000891     -0.001254      0.002676
      0.77401     -1.94861     11.43914        -0.001400     -0.011404      0.003768
      0.93668     -5.00445      8.33226         0.001341      0.001046      0.001104
      2.12959      0.28845      3.34159         0.002412     -0.000192      0.000444
      4.98307      1.87310      6.45833        -0.056562      0.052802     -0.039603
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30276842 eV

  ML energy  without entropy=     -320.30276842  ML energy(sigma->0) =     -320.30276842

      MLFF:  cpu time      0.0196: real time      0.0281
     LOOP+:  cpu time      0.0196: real time      0.0281
 Finite differences progress:
  Degree of freedom:  32/126
  Displacement:        1/  2
  Total:              63/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


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

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


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


The static configuration has the point symmetry C_1 .


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

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


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


The dynamic configuration has the point symmetry C_1 .


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

 
 KPOINTS: auto k-points                           

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

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.78338   -14.44168   -11.99602    -0.36691    -0.30405    -0.05503
  in kB     -27.44724   -28.75813   -23.88802    -0.73063    -0.60547    -0.10959
  external pressure =      -26.70 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.70 kB
  Total+kin.   -27.447     -28.758     -23.888      -0.731      -0.605      -0.110
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925         0.002154      0.000233     -0.000187
     -4.36816      2.20643      9.09076        -0.000017      0.000239      0.000188
      0.76779     -1.50740      4.81293         0.000446     -0.000044      0.000197
     -0.18013     -1.04183      5.12405         0.000436     -0.000302     -0.000139
      0.70327     -1.92676      3.79911        -0.000280      0.000500      0.000284
      1.07692     -2.29111      5.51633         0.000138      0.000276     -0.000382
     -1.09942      5.14300      4.81561         0.000796     -0.001625     -0.003568
     -4.19884     -3.35588      7.81085        -0.012708     -0.019641     -0.008382
     -3.33679     -0.84261      7.91664        -0.002357     -0.003531      0.000049
     -1.68333      0.12372      9.79044         0.000067     -0.000568     -0.000031
     -1.72128      1.33011      2.46286         0.017782      0.125980      0.011632
     -1.65897      1.06724      7.30586         0.000749      0.000196     -0.000341
     -0.88638      1.80959      4.88979        -0.001259      0.005674     -0.002715
     -0.79453      3.51148      6.92430         0.000034     -0.000494     -0.000623
     -0.74456     -1.38999      7.80050        -0.000683     -0.000852      0.000840
     -0.51108     -1.06699     11.91221         0.002278     -0.003666     -0.000046
     -4.57496      1.42801      9.90761         0.000326      0.000342      0.000520
      0.76767     -3.51115      7.72611         0.000419     -0.000616      0.000727
      0.88689      5.51608      6.58286         0.000223     -0.000561     -0.000877
      0.83902      1.15139      2.95212         0.008703      0.004840      0.002648
      0.90569     -1.86683      9.83541        -0.000579     -0.001731      0.003474
      0.94654      1.48419      6.78482        -0.001645      0.000964     -0.000727
      1.57805     -4.92788      9.81838         0.001795      0.005392      0.003530
      1.91911     -1.13624      7.52886        -0.001489     -0.000132      0.000804
      1.82281     -0.45849      4.84301        -0.000285     -0.000622     -0.000174
     -2.11212      1.00404     12.23492        -0.000269      0.000358      0.000647
     -5.83500     -1.31837      7.22510         0.000151     -0.002587      0.000086
     -1.66085      5.96682      7.20229         0.000876      0.000177     -0.000684
      3.42798      1.19584      3.55220         0.001661      0.000817      0.000011
      3.75571      0.86751      6.55913        -0.011793      0.003460     -0.003729
      4.56770      3.37787      6.98254         0.015241     -0.017775      0.008131
     -4.60531     -1.81757      8.16265        -0.003447      0.013206      0.003420
     -1.84811     -0.26502      8.21164         0.001683      0.001045      0.000216
     -1.84404     -0.32870     11.34848        -0.001608      0.001004     -0.000268
     -0.64080      5.02025      6.36263        -0.000514      0.001208      0.002887
     -0.55494      1.95308      6.48741         0.000223     -0.000052      0.002191
     -0.51264      1.97708      3.32242        -0.071629     -0.068261     -0.050574
      0.73895     -1.95291      8.22894         0.000218      0.000974     -0.002780
      0.77401     -1.94861     11.43914         0.001134      0.010914     -0.003855
      0.93668     -5.00445      8.33226        -0.001117     -0.001168     -0.001268
      2.12959      0.28845      3.34159        -0.002103      0.000315     -0.000241
      4.98307      1.87310      6.45833         0.056249     -0.053887      0.039110
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30276433 eV

  ML energy  without entropy=     -320.30276433  ML energy(sigma->0) =     -320.30276433

      MLFF:  cpu time      0.0196: real time      0.0309
     LOOP+:  cpu time      0.0196: real time      0.0309
 Finite differences progress:
  Degree of freedom:  32/126
  Displacement:        2/  2
  Total:              64/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


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

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


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


The static configuration has the point symmetry C_1 .


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

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


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


The dynamic configuration has the point symmetry C_1 .


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

 
 KPOINTS: auto k-points                           

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

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.61214   -14.32339   -11.90848    -0.21339    -0.16460     0.06821
  in kB     -27.10624   -28.52257   -23.71370    -0.42492    -0.32777     0.13583
  external pressure =      -26.45 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.45 kB
  Total+kin.   -27.106     -28.523     -23.714      -0.425      -0.328       0.136
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925        -0.006875     -0.001784      0.000154
     -4.36816      2.20643      9.09076         0.000018      0.000004      0.000318
      0.76779     -1.50740      4.81293        -0.000021     -0.000096     -0.000009
     -0.18013     -1.04183      5.12405         0.000153     -0.000002     -0.000180
      0.70327     -1.92676      3.79911        -0.000010      0.000194      0.000264
      1.07692     -2.29111      5.51633        -0.000061      0.000287     -0.000200
     -1.09942      5.14300      4.81561        -0.000473      0.001454      0.000680
     -4.19884     -3.35588      7.81085         0.004073      0.010644     -0.004907
     -3.33679     -0.84261      7.91664        -0.000020      0.001318      0.000491
     -1.68333      0.12372      9.79044         0.000066     -0.000077      0.000869
     -1.72128      1.34011      2.47286        -0.251183     -0.013725     -0.237462
     -1.65897      1.06724      7.30586        -0.000986     -0.001935      0.003658
     -0.88638      1.80959      4.88979         0.015246      0.006992      0.039085
     -0.79453      3.51148      6.92430        -0.000133      0.003816      0.003344
     -0.74456     -1.38999      7.80050         0.000180     -0.001357      0.000830
     -0.51108     -1.06699     11.91221         0.000200     -0.000992      0.000329
     -4.57496      1.42801      9.90761         0.000270      0.000754      0.000569
      0.76767     -3.51115      7.72611         0.001883     -0.003756      0.003972
      0.88689      5.51608      6.58286         0.000598      0.000745      0.000397
      0.83902      1.15139      2.95212         0.014949     -0.003031     -0.002882
      0.90569     -1.86683      9.83541        -0.000003     -0.001584      0.000758
      0.94654      1.48419      6.78482         0.006121     -0.001466      0.002708
      1.57805     -4.92788      9.81838         0.014248     -0.007795      0.037339
      1.91911     -1.13624      7.52886         0.000666      0.000813     -0.000044
      1.82281     -0.45849      4.84301         0.002030     -0.000429      0.001481
     -2.11212      1.00404     12.23492        -0.000783      0.002055      0.004261
     -5.83500     -1.31837      7.22510        -0.001915     -0.000003     -0.001111
     -1.66085      5.96682      7.20229         0.001132     -0.000308     -0.000294
      3.42798      1.19584      3.55220         0.006374      0.002234      0.002775
      3.75571      0.86751      6.55913         0.017700      0.003845     -0.001468
      4.56770      3.37787      6.98254         0.004292     -0.009894     -0.004935
     -4.60531     -1.81757      8.16265         0.002098     -0.006806      0.000015
     -1.84811     -0.26502      8.21164        -0.000121      0.001485     -0.002078
     -1.84404     -0.32870     11.34848        -0.000150     -0.001783     -0.002191
     -0.64080      5.02025      6.36263        -0.000953     -0.002721     -0.001106
     -0.55494      1.95308      6.48741        -0.002693     -0.000296     -0.018022
     -0.51264      1.97708      3.32242         0.098258      0.052114      0.097964
      0.73895     -1.95291      8.22894        -0.001063      0.002484     -0.001119
      0.77401     -1.94861     11.43914         0.001216      0.005973     -0.000337
      0.93668     -5.00445      8.33226        -0.006481     -0.002060     -0.016512
      2.12959      0.28845      3.34159        -0.007909      0.003380     -0.001715
      4.98307      1.87310      6.45833         0.090065     -0.038692      0.094310
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30220526 eV

  ML energy  without entropy=     -320.30220526  ML energy(sigma->0) =     -320.30220526

      MLFF:  cpu time      0.0198: real time      0.0244
     LOOP+:  cpu time      0.0198: real time      0.0244
 Finite differences progress:
  Degree of freedom:  33/126
  Displacement:        1/  2
  Total:              65/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


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

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


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


The static configuration has the point symmetry C_1 .


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

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


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


The dynamic configuration has the point symmetry C_1 .


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

 
 KPOINTS: auto k-points                           

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

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.60414   -14.32831   -11.88988    -0.50016    -0.42536     0.06394
  in kB     -27.09031   -28.53237   -23.67666    -0.99598    -0.84703     0.12732
  external pressure =      -26.43 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.43 kB
  Total+kin.   -27.090     -28.532     -23.677      -0.996      -0.847       0.127
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925         0.006879      0.002205     -0.000342
     -4.36816      2.20643      9.09076         0.000112      0.000299      0.000054
      0.76779     -1.50740      4.81293         0.000656     -0.000203      0.000058
     -0.18013     -1.04183      5.12405         0.000005     -0.000134      0.000198
      0.70327     -1.92676      3.79911         0.000178     -0.000282     -0.000254
      1.07692     -2.29111      5.51633         0.000258     -0.000334      0.000227
     -1.09942      5.14300      4.81561        -0.000011     -0.001543     -0.000811
     -4.19884     -3.35588      7.81085        -0.003894     -0.010609      0.004899
     -3.33679     -0.84261      7.91664        -0.000404     -0.000786     -0.000223
     -1.68333      0.12372      9.79044         0.000153      0.000008     -0.000877
     -1.72128      1.34011      2.45286         0.251913      0.010239      0.237685
     -1.65897      1.06724      7.30586         0.001682      0.001573     -0.003695
     -0.88638      1.80959      4.88979        -0.015534     -0.006413     -0.038547
     -0.79453      3.51148      6.92430        -0.000227     -0.003704     -0.003293
     -0.74456     -1.38999      7.80050        -0.000887      0.000475     -0.000697
     -0.51108     -1.06699     11.91221        -0.000361      0.000586     -0.000282
     -4.57496      1.42801      9.90761         0.000157      0.000349      0.000687
      0.76767     -3.51115      7.72611        -0.001330      0.003659     -0.004258
      0.88689      5.51608      6.58286        -0.000729     -0.000971     -0.000865
      0.83902      1.15139      2.95212        -0.015008      0.003187      0.003515
      0.90569     -1.86683      9.83541        -0.000366      0.001190     -0.000779
      0.94654      1.48419      6.78482        -0.005785      0.002127     -0.003718
      1.57805     -4.92788      9.81838        -0.014434      0.007910     -0.037965
      1.91911     -1.13624      7.52886        -0.001512     -0.000191      0.000167
      1.82281     -0.45849      4.84301        -0.001482      0.000224     -0.001453
     -2.11212      1.00404     12.23492         0.000758     -0.002418     -0.004191
     -5.83500     -1.31837      7.22510         0.001842     -0.000170      0.000851
     -1.66085      5.96682      7.20229        -0.001123      0.000653      0.000142
      3.42798      1.19584      3.55220        -0.006405     -0.001970     -0.002751
      3.75571      0.86751      6.55913        -0.017452     -0.004160      0.001768
      4.56770      3.37787      6.98254        -0.004189      0.009422      0.005099
     -4.60531     -1.81757      8.16265        -0.002427      0.007105     -0.000057
     -1.84811     -0.26502      8.21164         0.000025     -0.001768      0.002147
     -1.84404     -0.32870     11.34848         0.000054      0.001384      0.002068
     -0.64080      5.02025      6.36263         0.000506      0.002724      0.000877
     -0.55494      1.95308      6.48741         0.002750      0.000631      0.017566
     -0.51264      1.97708      3.32242        -0.094375     -0.049871     -0.096845
      0.73895     -1.95291      8.22894         0.000394     -0.002809      0.001004
      0.77401     -1.94861     11.43914        -0.001469     -0.006437      0.000218
      0.93668     -5.00445      8.33226         0.006743      0.001972      0.016512
      2.12959      0.28845      3.34159         0.008218     -0.003212      0.001916
      4.98307      1.87310      6.45833        -0.093878      0.040064     -0.095754
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30220599 eV

  ML energy  without entropy=     -320.30220599  ML energy(sigma->0) =     -320.30220599

      MLFF:  cpu time      0.0196: real time      0.0278
     LOOP+:  cpu time      0.0196: real time      0.0278
 Finite differences progress:
  Degree of freedom:  33/126
  Displacement:        2/  2
  Total:              66/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


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

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


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


The static configuration has the point symmetry C_1 .


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

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


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


The dynamic configuration has the point symmetry C_1 .


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

 
 KPOINTS: auto k-points                           

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

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.44067   -14.29512   -11.85293    -0.27429    -0.33630    -0.02288
  in kB     -26.76478   -28.46629   -23.60309    -0.54619    -0.66967    -0.04556
  external pressure =      -26.28 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.28 kB
  Total+kin.   -26.765     -28.466     -23.603      -0.546      -0.670      -0.046
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925        -0.009703      0.011141      0.001973
     -4.36816      2.20643      9.09076         0.000151     -0.004695      0.003572
      0.76779     -1.50740      4.81293         0.000789      0.000953      0.000090
     -0.18013     -1.04183      5.12405         0.000371      0.000239      0.000210
      0.70327     -1.92676      3.79911         0.000151      0.000336      0.000050
      1.07692     -2.29111      5.51633         0.000245      0.000388      0.000456
     -1.09942      5.14300      4.81561         0.001500      0.002369     -0.004958
     -4.19884     -3.35588      7.81085         0.001483      0.005659     -0.000839
     -3.33679     -0.84261      7.91664         0.018983      0.026508     -0.008653
     -1.68333      0.12372      9.79044        -0.006015      0.003454     -0.009486
     -1.72128      1.34011      2.46286        -0.000689     -0.000367     -0.001438
     -1.64897      1.06724      7.30586        -0.184217     -0.133374      0.116834
     -0.88638      1.80959      4.88979        -0.002786      0.002853     -0.011805
     -0.79453      3.51148      6.92430        -0.002461      0.013165     -0.002828
     -0.74456     -1.38999      7.80050        -0.004410     -0.007496      0.003735
     -0.51108     -1.06699     11.91221         0.000071      0.000427     -0.000310
     -4.57496      1.42801      9.90761         0.000992      0.004961     -0.003177
      0.76767     -3.51115      7.72611         0.000799     -0.001941     -0.000493
      0.88689      5.51608      6.58286         0.001488      0.001940     -0.001310
      0.83902      1.15139      2.95212         0.000936     -0.000147     -0.000875
      0.90569     -1.86683      9.83541         0.000261     -0.000260      0.001834
      0.94654      1.48419      6.78482         0.033692      0.002758     -0.011843
      1.57805     -4.92788      9.81838         0.000412     -0.000237     -0.000191
      1.91911     -1.13624      7.52886        -0.000292     -0.002190      0.000643
      1.82281     -0.45849      4.84301         0.000253     -0.002809     -0.001842
     -2.11212      1.00404     12.23492        -0.000021     -0.000246     -0.000825
     -5.83500     -1.31837      7.22510         0.002990      0.000885      0.001167
     -1.66085      5.96682      7.20229        -0.000764      0.001843     -0.000312
      3.42798      1.19584      3.55220         0.000560      0.000044     -0.000566
      3.75571      0.86751      6.55913         0.004090     -0.000743     -0.000499
      4.56770      3.37787      6.98254         0.000626      0.000169      0.000433
     -4.60531     -1.81757      8.16265        -0.010388     -0.008443      0.002135
     -1.84811     -0.26502      8.21164         0.032736      0.017444     -0.012668
     -1.84404     -0.32870     11.34848        -0.000370     -0.001657      0.003041
     -0.64080      5.02025      6.36263         0.000003     -0.007465      0.004101
     -0.55494      1.95308      6.48741         0.126817      0.074190     -0.070271
     -0.51264      1.97708      3.32242        -0.000701     -0.001240      0.006431
      0.73895     -1.95291      8.22894        -0.003084      0.001904     -0.002278
      0.77401     -1.94861     11.43914        -0.002205     -0.001034     -0.002223
      0.93668     -5.00445      8.33226        -0.000162      0.001299      0.000475
      2.12959      0.28845      3.34159        -0.000976      0.000090      0.002021
      4.98307      1.87310      6.45833        -0.001155     -0.000675      0.000492
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30247740 eV

  ML energy  without entropy=     -320.30247740  ML energy(sigma->0) =     -320.30247740

      MLFF:  cpu time      0.0198: real time      0.0283
     LOOP+:  cpu time      0.0198: real time      0.0283
 Finite differences progress:
  Degree of freedom:  34/126
  Displacement:        1/  2
  Total:              67/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


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

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


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


The static configuration has the point symmetry C_1 .


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

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


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


The dynamic configuration has the point symmetry C_1 .


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

 
 KPOINTS: auto k-points                           

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

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.78367   -14.35449   -11.94199    -0.43657    -0.25648     0.14947
  in kB     -27.44781   -28.58452   -23.78043    -0.86936    -0.51074     0.29765
  external pressure =      -26.60 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.60 kB
  Total+kin.   -27.448     -28.585     -23.780      -0.869      -0.511       0.298
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925         0.009821     -0.010711     -0.002170
     -4.36816      2.20643      9.09076        -0.000046      0.005055     -0.003220
      0.76779     -1.50740      4.81293        -0.000143     -0.001252     -0.000042
     -0.18013     -1.04183      5.12405        -0.000225     -0.000384     -0.000212
      0.70327     -1.92676      3.79911         0.000014     -0.000428     -0.000033
      1.07692     -2.29111      5.51633        -0.000049     -0.000434     -0.000422
     -1.09942      5.14300      4.81561        -0.001969     -0.002465      0.004853
     -4.19884     -3.35588      7.81085        -0.001239     -0.005448      0.000928
     -3.33679     -0.84261      7.91664        -0.019530     -0.026254      0.008999
     -1.68333      0.12372      9.79044         0.006315     -0.003480      0.009346
     -1.72128      1.34011      2.46286         0.001070      0.000436      0.001231
     -1.66897      1.06724      7.30586         0.181033      0.127974     -0.112337
     -0.88638      1.80959      4.88979         0.002190     -0.002393      0.011731
     -0.79453      3.51148      6.92430         0.002110     -0.013020      0.002895
     -0.74456     -1.38999      7.80050         0.003591      0.006716     -0.003638
     -0.51108     -1.06699     11.91221        -0.000265     -0.000798      0.000340
     -4.57496      1.42801      9.90761        -0.000552     -0.003911      0.004468
      0.76767     -3.51115      7.72611        -0.000262      0.001866      0.000210
      0.88689      5.51608      6.58286        -0.001624     -0.002168      0.000843
      0.83902      1.15139      2.95212        -0.000895      0.000238      0.001603
      0.90569     -1.86683      9.83541        -0.000652     -0.000139     -0.001894
      0.94654      1.48419      6.78482        -0.032894     -0.001925      0.010674
      1.57805     -4.92788      9.81838        -0.000357      0.000190      0.000177
      1.91911     -1.13624      7.52886        -0.000588      0.002791     -0.000518
      1.82281     -0.45849      4.84301         0.000293      0.002584      0.001870
     -2.11212      1.00404     12.23492         0.000009     -0.000130      0.000879
     -5.83500     -1.31837      7.22510        -0.003044     -0.001036     -0.001422
     -1.66085      5.96682      7.20229         0.000798     -0.001533      0.000153
      3.42798      1.19584      3.55220        -0.000567      0.000230      0.000591
      3.75571      0.86751      6.55913        -0.003825      0.000423      0.000712
      4.56770      3.37787      6.98254        -0.000609     -0.000442     -0.000340
     -4.60531     -1.81757      8.16265         0.010041      0.008657     -0.002204
     -1.84811     -0.26502      8.21164        -0.032612     -0.017009      0.012371
     -1.84404     -0.32870     11.34848         0.000268      0.001222     -0.003088
     -0.64080      5.02025      6.36263        -0.000471      0.007593     -0.004375
     -0.55494      1.95308      6.48741        -0.123431     -0.069582      0.065971
     -0.51264      1.97708      3.32242         0.000770      0.001632     -0.006356
      0.73895     -1.95291      8.22894         0.002525     -0.002235      0.002187
      0.77401     -1.94861     11.43914         0.001950      0.000508      0.002132
      0.93668     -5.00445      8.33226         0.000403     -0.001398     -0.000552
      2.12959      0.28845      3.34159         0.001227      0.000116     -0.001835
      4.98307      1.87310      6.45833         0.001420      0.000342     -0.000504
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30248346 eV

  ML energy  without entropy=     -320.30248346  ML energy(sigma->0) =     -320.30248346

      MLFF:  cpu time      0.0207: real time      0.0220
     LOOP+:  cpu time      0.0207: real time      0.0220
 Finite differences progress:
  Degree of freedom:  34/126
  Displacement:        2/  2
  Total:              68/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


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

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


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


The static configuration has the point symmetry C_1 .


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

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


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


The dynamic configuration has the point symmetry C_1 .


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

 
 KPOINTS: auto k-points                           

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

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.50591   -14.52227   -11.94614    -0.27866    -0.19169     0.00718
  in kB     -26.89471   -28.91861   -23.78869    -0.55490    -0.38172     0.01429
  external pressure =      -26.53 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.53 kB
  Total+kin.   -26.895     -28.919     -23.789      -0.555      -0.382       0.014
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925        -0.002538      0.005139     -0.001114
     -4.36816      2.20643      9.09076        -0.000009      0.003116     -0.002075
      0.76779     -1.50740      4.81293         0.001033      0.000268     -0.000278
     -0.18013     -1.04183      5.12405         0.000145      0.000093     -0.000617
      0.70327     -1.92676      3.79911         0.000250     -0.000589     -0.000036
      1.07692     -2.29111      5.51633        -0.000071      0.000069     -0.000563
     -1.09942      5.14300      4.81561         0.001868      0.004546     -0.008815
     -4.19884     -3.35588      7.81085         0.001962      0.005774     -0.001477
     -3.33679     -0.84261      7.91664         0.025654      0.020435     -0.009154
     -1.68333      0.12372      9.79044         0.000747      0.001329     -0.019238
     -1.72128      1.34011      2.46286        -0.000443     -0.000335     -0.001858
     -1.65897      1.07724      7.30586        -0.131101     -0.332747      0.210627
     -0.88638      1.80959      4.88979         0.005079     -0.000522     -0.019886
     -0.79453      3.51148      6.92430         0.012734      0.040385     -0.010670
     -0.74456     -1.38999      7.80050        -0.022161      0.028864     -0.010589
     -0.51108     -1.06699     11.91221        -0.000395      0.000794     -0.001714
     -4.57496      1.42801      9.90761         0.000175     -0.002242      0.002753
      0.76767     -3.51115      7.72611        -0.002616      0.004533      0.000143
      0.88689      5.51608      6.58286         0.006190      0.006299     -0.002319
      0.83902      1.15139      2.95212         0.001336      0.000369     -0.001127
      0.90569     -1.86683      9.83541        -0.002642      0.000666     -0.003951
      0.94654      1.48419      6.78482         0.014350     -0.009026     -0.002672
      1.57805     -4.92788      9.81838        -0.000185      0.000294     -0.000516
      1.91911     -1.13624      7.52886        -0.003042     -0.001699      0.001687
      1.82281     -0.45849      4.84301         0.000814     -0.000935     -0.000445
     -2.11212      1.00404     12.23492         0.000389     -0.000967     -0.001701
     -5.83500     -1.31837      7.22510         0.003182      0.000401      0.000456
     -1.66085      5.96682      7.20229        -0.001557      0.005043      0.001086
      3.42798      1.19584      3.55220         0.000295      0.001138      0.000177
      3.75571      0.86751      6.55913         0.000835     -0.000494      0.000220
      4.56770      3.37787      6.98254        -0.000005      0.000511     -0.000732
     -4.60531     -1.81757      8.16265        -0.013796     -0.009024      0.003951
     -1.84811     -0.26502      8.21164         0.018919      0.175798     -0.097692
     -1.84404     -0.32870     11.34848        -0.002464     -0.002745      0.009178
     -0.64080      5.02025      6.36263        -0.001773     -0.019438      0.007704
     -0.55494      1.95308      6.48741         0.072591      0.087533     -0.053567
     -0.51264      1.97708      3.32242        -0.001568     -0.001741      0.008514
      0.73895     -1.95291      8.22894         0.017941     -0.004894      0.003627
      0.77401     -1.94861     11.43914        -0.000854     -0.001546      0.001797
      0.93668     -5.00445      8.33226         0.000402     -0.002205      0.000967
      2.12959      0.28845      3.34159         0.000029     -0.001942     -0.001005
      4.98307      1.87310      6.45833         0.000301     -0.000308      0.000926
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30172306 eV

  ML energy  without entropy=     -320.30172306  ML energy(sigma->0) =     -320.30172306

      MLFF:  cpu time      0.0194: real time      0.0272
     LOOP+:  cpu time      0.0194: real time      0.0272
 Finite differences progress:
  Degree of freedom:  35/126
  Displacement:        1/  2
  Total:              69/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


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

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


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


The static configuration has the point symmetry C_1 .


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

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


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


The dynamic configuration has the point symmetry C_1 .


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

 
 KPOINTS: auto k-points                           

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

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.71586   -14.12307   -11.84334    -0.43200    -0.40666     0.11772
  in kB     -27.31279   -28.12368   -23.58398    -0.86025    -0.80978     0.23443
  external pressure =      -26.34 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.34 kB
  Total+kin.   -27.313     -28.124     -23.584      -0.860      -0.810       0.234
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925         0.002634     -0.004783      0.000921
     -4.36816      2.20643      9.09076         0.000129     -0.002832      0.002453
      0.76779     -1.50740      4.81293        -0.000399     -0.000554      0.000341
     -0.18013     -1.04183      5.12405         0.000004     -0.000233      0.000625
      0.70327     -1.92676      3.79911        -0.000082      0.000489      0.000061
      1.07692     -2.29111      5.51633         0.000264     -0.000117      0.000596
     -1.09942      5.14300      4.81561        -0.002340     -0.004636      0.008693
     -4.19884     -3.35588      7.81085        -0.001714     -0.005551      0.001556
     -3.33679     -0.84261      7.91664        -0.026395     -0.020113      0.009535
     -1.68333      0.12372      9.79044        -0.000524     -0.001309      0.019172
     -1.72128      1.34011      2.46286         0.000820      0.000404      0.001651
     -1.65897      1.05724      7.30586         0.130256      0.339425     -0.215460
     -0.88638      1.80959      4.88979        -0.005637      0.000867      0.019912
     -0.79453      3.51148      6.92430        -0.012832     -0.039646      0.010587
     -0.74456     -1.38999      7.80050         0.021699     -0.030153      0.010875
     -0.51108     -1.06699     11.91221         0.000205     -0.001164      0.001739
     -4.57496      1.42801      9.90761         0.000253      0.003356     -0.001491
      0.76767     -3.51115      7.72611         0.003154     -0.004626     -0.000426
      0.88689      5.51608      6.58286        -0.006317     -0.006494      0.001858
      0.83902      1.15139      2.95212        -0.001294     -0.000273      0.001846
      0.90569     -1.86683      9.83541         0.002293     -0.001074      0.003930
      0.94654      1.48419      6.78482        -0.014246      0.009620      0.001705
      1.57805     -4.92788      9.81838         0.000239     -0.000346      0.000507
      1.91911     -1.13624      7.52886         0.002188      0.002329     -0.001570
      1.82281     -0.45849      4.84301        -0.000269      0.000715      0.000479
     -2.11212      1.00404     12.23492        -0.000403      0.000590      0.001744
     -5.83500     -1.31837      7.22510        -0.003235     -0.000549     -0.000712
     -1.66085      5.96682      7.20229         0.001594     -0.004730     -0.001241
      3.42798      1.19584      3.55220        -0.000300     -0.000860     -0.000144
      3.75571      0.86751      6.55913        -0.000588      0.000156     -0.000011
      4.56770      3.37787      6.98254         0.000021     -0.000788      0.000827
     -4.60531     -1.81757      8.16265         0.013469      0.009253     -0.003977
     -1.84811     -0.26502      8.21164        -0.020670     -0.184386      0.105026
     -1.84404     -0.32870     11.34848         0.002352      0.002308     -0.009274
     -0.64080      5.02025      6.36263         0.001337      0.019463     -0.007950
     -0.55494      1.95308      6.48741        -0.069294     -0.085778      0.050517
     -0.51264      1.97708      3.32242         0.001658      0.002137     -0.008430
      0.73895     -1.95291      8.22894        -0.018668      0.004613     -0.003735
      0.77401     -1.94861     11.43914         0.000588      0.001030     -0.001912
      0.93668     -5.00445      8.33226        -0.000159      0.002130     -0.001054
      2.12959      0.28845      3.34159         0.000227      0.002125      0.001173
      4.98307      1.87310      6.45833        -0.000019     -0.000012     -0.000941
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30170318 eV

  ML energy  without entropy=     -320.30170318  ML energy(sigma->0) =     -320.30170318

      MLFF:  cpu time      0.0199: real time      0.0288
     LOOP+:  cpu time      0.0199: real time      0.0288
 Finite differences progress:
  Degree of freedom:  35/126
  Displacement:        2/  2
  Total:              70/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


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

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


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


The static configuration has the point symmetry C_1 .


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

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


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


The dynamic configuration has the point symmetry C_1 .


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

 
 KPOINTS: auto k-points                           

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

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.71112   -14.20264   -11.86989    -0.41415    -0.35939     0.13915
  in kB     -27.30334   -28.28212   -23.63686    -0.82470    -0.71567     0.27709
  external pressure =      -26.41 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.41 kB
  Total+kin.   -27.303     -28.282     -23.637      -0.825      -0.716       0.277
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925         0.003554     -0.004155      0.000154
     -4.36816      2.20643      9.09076        -0.000437      0.002560     -0.001567
      0.76779     -1.50740      4.81293         0.000743     -0.000634      0.000429
     -0.18013     -1.04183      5.12405         0.000022     -0.000925     -0.000151
      0.70327     -1.92676      3.79911        -0.000022     -0.000428      0.000229
      1.07692     -2.29111      5.51633        -0.000140     -0.000003      0.000045
     -1.09942      5.14300      4.81561        -0.001551     -0.002266      0.001851
     -4.19884     -3.35588      7.81085        -0.001374     -0.005743      0.003437
     -3.33679     -0.84261      7.91664        -0.011651     -0.011824     -0.002074
     -1.68333      0.12372      9.79044        -0.001345     -0.016593      0.035607
     -1.72128      1.34011      2.46286         0.002266      0.000357      0.003564
     -1.65897      1.06724      7.31586         0.113986      0.213941     -0.213189
     -0.88638      1.80959      4.88979        -0.012286     -0.010796      0.033786
     -0.79453      3.51148      6.92430        -0.003762     -0.012893     -0.003120
     -0.74456     -1.38999      7.80050         0.006010     -0.010012     -0.004546
     -0.51108     -1.06699     11.91221         0.002359     -0.002399      0.003166
     -4.57496      1.42801      9.90761        -0.000027     -0.001387      0.002486
      0.76767     -3.51115      7.72611         0.001128     -0.000839      0.000286
      0.88689      5.51608      6.58286        -0.004425     -0.004273      0.002795
      0.83902      1.15139      2.95212        -0.003482      0.001592      0.003655
      0.90569     -1.86683      9.83541         0.000885     -0.000818      0.000909
      0.94654      1.48419      6.78482        -0.013553      0.000625     -0.005474
      1.57805     -4.92788      9.81838         0.000107     -0.000051      0.000783
      1.91911     -1.13624      7.52886         0.000511      0.001663     -0.000962
      1.82281     -0.45849      4.84301        -0.000264      0.001381      0.000331
     -2.11212      1.00404     12.23492        -0.000974      0.001612      0.003535
     -5.83500     -1.31837      7.22510        -0.001078     -0.000792     -0.000284
     -1.66085      5.96682      7.20229        -0.000296     -0.001212      0.000124
      3.42798      1.19584      3.55220        -0.001016     -0.000013      0.000577
      3.75571      0.86751      6.55913        -0.000474      0.000202      0.000466
      4.56770      3.37787      6.98254         0.000375     -0.000977      0.000749
     -4.60531     -1.81757      8.16265         0.005880      0.006553     -0.001385
     -1.84811     -0.26502      8.21164        -0.013760     -0.104266      0.098265
     -1.84404     -0.32870     11.34848         0.001912      0.003181     -0.016113
     -0.64080      5.02025      6.36263         0.002136      0.007762     -0.002468
     -0.55494      1.95308      6.48741        -0.066831     -0.051937      0.077444
     -0.51264      1.97708      3.32242         0.003116      0.001256     -0.016319
      0.73895     -1.95291      8.22894        -0.006861      0.001648     -0.000758
      0.77401     -1.94861     11.43914        -0.001607      0.001466     -0.000964
      0.93668     -5.00445      8.33226         0.001130     -0.000603     -0.002297
      2.12959      0.28845      3.34159         0.002607     -0.000461     -0.000690
      4.98307      1.87310      6.45833        -0.001511      0.000504     -0.002316
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30232809 eV

  ML energy  without entropy=     -320.30232809  ML energy(sigma->0) =     -320.30232809

      MLFF:  cpu time      0.0205: real time      0.0227
     LOOP+:  cpu time      0.0205: real time      0.0227
 Finite differences progress:
  Degree of freedom:  36/126
  Displacement:        1/  2
  Total:              71/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


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

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


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


The static configuration has the point symmetry C_1 .


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

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


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


The dynamic configuration has the point symmetry C_1 .


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

 
 KPOINTS: auto k-points                           

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

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.51199   -14.44268   -11.92794    -0.29619    -0.23315    -0.01102
  in kB     -26.90682   -28.76011   -23.75245    -0.58981    -0.46427    -0.02195
  external pressure =      -26.47 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.47 kB
  Total+kin.   -26.907     -28.760     -23.752      -0.590      -0.464      -0.022
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925        -0.003464      0.004537     -0.000357
     -4.36816      2.20643      9.09076         0.000552     -0.002271      0.001948
      0.76779     -1.50740      4.81293        -0.000109      0.000334     -0.000370
     -0.18013     -1.04183      5.12405         0.000128      0.000792      0.000157
      0.70327     -1.92676      3.79911         0.000191      0.000335     -0.000219
      1.07692     -2.29111      5.51633         0.000337     -0.000051     -0.000019
     -1.09942      5.14300      4.81561         0.001079      0.002182     -0.001959
     -4.19884     -3.35588      7.81085         0.001628      0.005994     -0.003377
     -3.33679     -0.84261      7.91664         0.011292      0.012403      0.002250
     -1.68333      0.12372      9.79044         0.001526      0.016235     -0.035014
     -1.72128      1.34011      2.46286        -0.001897     -0.000283     -0.003789
     -1.65897      1.06724      7.29586        -0.115169     -0.212086      0.212453
     -0.88638      1.80959      4.88979         0.011940      0.011485     -0.034487
     -0.79453      3.51148      6.92430         0.003405      0.012897      0.003269
     -0.74456     -1.38999      7.80050        -0.006790      0.009229      0.004580
     -0.51108     -1.06699     11.91221        -0.002531      0.002010     -0.003114
     -4.57496      1.42801      9.90761         0.000459      0.002498     -0.001229
      0.76767     -3.51115      7.72611        -0.000596      0.000767     -0.000569
      0.88689      5.51608      6.58286         0.004259      0.004026     -0.003236
      0.83902      1.15139      2.95212         0.003548     -0.001507     -0.002961
      0.90569     -1.86683      9.83541        -0.001250      0.000418     -0.000971
      0.94654      1.48419      6.78482         0.013777      0.000061      0.004592
      1.57805     -4.92788      9.81838        -0.000061      0.000008     -0.000802
      1.91911     -1.13624      7.52886        -0.001388     -0.001036      0.001090
      1.82281     -0.45849      4.84301         0.000814     -0.001598     -0.000285
     -2.11212      1.00404     12.23492         0.000949     -0.001977     -0.003465
     -5.83500     -1.31837      7.22510         0.001024      0.000648      0.000030
     -1.66085      5.96682      7.20229         0.000326      0.001518     -0.000289
      3.42798      1.19584      3.55220         0.001010      0.000289     -0.000545
      3.75571      0.86751      6.55913         0.000716     -0.000538     -0.000258
      4.56770      3.37787      6.98254        -0.000358      0.000705     -0.000660
     -4.60531     -1.81757      8.16265        -0.006238     -0.006388      0.001326
     -1.84811     -0.26502      8.21164         0.012875      0.099518     -0.096713
     -1.84404     -0.32870     11.34848        -0.001982     -0.003597      0.015897
     -0.64080      5.02025      6.36263        -0.002553     -0.007635      0.002207
     -0.55494      1.95308      6.48741         0.069476      0.054540     -0.078563
     -0.51264      1.97708      3.32242        -0.003047     -0.000875      0.016530
      0.73895     -1.95291      8.22894         0.006261     -0.001959      0.000665
      0.77401     -1.94861     11.43914         0.001302     -0.001965      0.000861
      0.93668     -5.00445      8.33226        -0.000871      0.000482      0.002196
      2.12959      0.28845      3.34159        -0.002392      0.000684      0.000879
      4.98307      1.87310      6.45833         0.001819     -0.000828      0.002324
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30233071 eV

  ML energy  without entropy=     -320.30233071  ML energy(sigma->0) =     -320.30233071

      MLFF:  cpu time      0.0197: real time      0.0317
     LOOP+:  cpu time      0.0197: real time      0.0317
 Finite differences progress:
  Degree of freedom:  36/126
  Displacement:        2/  2
  Total:              72/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


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

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


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


The static configuration has the point symmetry C_1 .


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

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


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


The dynamic configuration has the point symmetry C_1 .


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

 
 KPOINTS: auto k-points                           

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

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.56560   -14.32269   -11.73351    -0.35646    -0.30164     0.06253
  in kB     -27.01357   -28.52119   -23.36527    -0.70983    -0.60066     0.12451
  external pressure =      -26.30 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.30 kB
  Total+kin.   -27.014     -28.521     -23.365      -0.710      -0.601       0.125
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925        -0.007024      0.006345      0.000715
     -4.36816      2.20643      9.09076         0.000124      0.000178     -0.000027
      0.76779     -1.50740      4.81293         0.001735      0.000877      0.000476
     -0.18013     -1.04183      5.12405        -0.000529      0.000105      0.000073
      0.70327     -1.92676      3.79911         0.000065     -0.000140     -0.000365
      1.07692     -2.29111      5.51633         0.000261     -0.000306      0.000213
     -1.09942      5.14300      4.81561        -0.001127     -0.000456     -0.000151
     -4.19884     -3.35588      7.81085        -0.006170      0.004991     -0.003266
     -3.33679     -0.84261      7.91664         0.000811      0.001928     -0.000105
     -1.68333      0.12372      9.79044         0.000251      0.000825     -0.001767
     -1.72128      1.34011      2.46286         0.000508      0.000974      0.015261
     -1.65897      1.06724      7.30586        -0.002128      0.005182     -0.012108
     -0.87638      1.80959      4.88979        -0.076280     -0.007168      0.010185
     -0.79453      3.51148      6.92430        -0.006526     -0.001766     -0.001749
     -0.74456     -1.38999      7.80050        -0.001255      0.000618      0.000058
     -0.51108     -1.06699     11.91221         0.000267     -0.000198      0.000113
     -4.57496      1.42801      9.90761         0.000372      0.000718      0.000141
      0.76767     -3.51115      7.72611         0.000842      0.000070     -0.000157
      0.88689      5.51608      6.58286         0.000447     -0.000080     -0.000508
      0.83902      1.15139      2.95212         0.010777     -0.007892     -0.014706
      0.90569     -1.86683      9.83541        -0.000130     -0.000513      0.000467
      0.94654      1.48419      6.78482         0.010422     -0.005577      0.019122
      1.57805     -4.92788      9.81838         0.001444     -0.000118      0.002059
      1.91911     -1.13624      7.52886        -0.000266     -0.001613      0.000840
      1.82281     -0.45849      4.84301        -0.000030     -0.002516      0.000104
     -2.11212      1.00404     12.23492         0.000845      0.000011     -0.000065
     -5.83500     -1.31837      7.22510        -0.000703      0.000654     -0.000278
     -1.66085      5.96682      7.20229         0.001099     -0.002111     -0.001249
      3.42798      1.19584      3.55220         0.003060      0.000832      0.000499
      3.75571      0.86751      6.55913         0.003970      0.000458      0.000553
      4.56770      3.37787      6.98254         0.000634     -0.000943      0.000966
     -4.60531     -1.81757      8.16265         0.001299     -0.004103     -0.001589
     -1.84811     -0.26502      8.21164        -0.000583     -0.004954      0.002507
     -1.84404     -0.32870     11.34848        -0.000423     -0.000691      0.000256
     -0.64080      5.02025      6.36263        -0.000428      0.001133      0.001887
     -0.55494      1.95308      6.48741         0.039124      0.002768      0.040741
     -0.51264      1.97708      3.32242         0.042481      0.005006     -0.051165
      0.73895     -1.95291      8.22894         0.000650      0.000671     -0.000893
      0.77401     -1.94861     11.43914        -0.000111      0.000780     -0.000493
      0.93668     -5.00445      8.33226        -0.002344     -0.000959     -0.000723
      2.12959      0.28845      3.34159        -0.009276      0.006304     -0.002107
      4.98307      1.87310      6.45833        -0.006155      0.000674     -0.003763
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30300970 eV

  ML energy  without entropy=     -320.30300970  ML energy(sigma->0) =     -320.30300970

      MLFF:  cpu time      0.0197: real time      0.0232
     LOOP+:  cpu time      0.0197: real time      0.0232
 Finite differences progress:
  Degree of freedom:  37/126
  Displacement:        1/  2
  Total:              73/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


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

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


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


The static configuration has the point symmetry C_1 .


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

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


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


The dynamic configuration has the point symmetry C_1 .


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

 
 KPOINTS: auto k-points                           

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

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.66187   -14.33004   -12.06437    -0.35790    -0.28806     0.06687
  in kB     -27.20527   -28.53581   -24.02412    -0.71271    -0.57362     0.13316
  external pressure =      -26.59 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.59 kB
  Total+kin.   -27.205     -28.536     -24.024      -0.713      -0.574       0.133
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925         0.007156     -0.005986     -0.000926
     -4.36816      2.20643      9.09076         0.000010      0.000129      0.000389
      0.76779     -1.50740      4.81293        -0.001080     -0.001206     -0.000428
     -0.18013     -1.04183      5.12405         0.000684     -0.000221     -0.000069
      0.70327     -1.92676      3.79911         0.000112      0.000062      0.000382
      1.07692     -2.29111      5.51633        -0.000063      0.000274     -0.000196
     -1.09942      5.14300      4.81561         0.000655      0.000348      0.000045
     -4.19884     -3.35588      7.81085         0.006406     -0.004819      0.003342
     -3.33679     -0.84261      7.91664        -0.001213     -0.001369      0.000371
     -1.68333      0.12372      9.79044        -0.000036     -0.000883      0.001731
     -1.72128      1.34011      2.46286        -0.000068     -0.000950     -0.015516
     -1.65897      1.06724      7.30586         0.002848     -0.005533      0.012116
     -0.89638      1.80959      4.88979         0.076956      0.007852     -0.010121
     -0.79453      3.51148      6.92430         0.006188      0.001814      0.001786
     -0.74456     -1.38999      7.80050         0.000539     -0.001473      0.000070
     -0.51108     -1.06699     11.91221        -0.000443     -0.000186     -0.000063
     -4.57496      1.42801      9.90761         0.000056      0.000379      0.001122
      0.76767     -3.51115      7.72611        -0.000294     -0.000165     -0.000130
      0.88689      5.51608      6.58286        -0.000594     -0.000168      0.000046
      0.83902      1.15139      2.95212        -0.010674      0.007913      0.015182
      0.90569     -1.86683      9.83541        -0.000239      0.000116     -0.000512
      0.94654      1.48419      6.78482        -0.010030      0.006239     -0.019879
      1.57805     -4.92788      9.81838        -0.001392      0.000064     -0.002046
      1.91911     -1.13624      7.52886        -0.000598      0.002230     -0.000709
      1.82281     -0.45849      4.84301         0.000525      0.002305     -0.000065
     -2.11212      1.00404     12.23492        -0.000860     -0.000376      0.000130
     -5.83500     -1.31837      7.22510         0.000643     -0.000812      0.000021
     -1.66085      5.96682      7.20229        -0.001076      0.002432      0.001091
      3.42798      1.19584      3.55220        -0.003081     -0.000555     -0.000489
      3.75571      0.86751      6.55913        -0.003672     -0.000768     -0.000332
      4.56770      3.37787      6.98254        -0.000594      0.000650     -0.000878
     -4.60531     -1.81757      8.16265        -0.001645      0.004417      0.001540
     -1.84811     -0.26502      8.21164         0.000460      0.004570     -0.002379
     -1.84404     -0.32870     11.34848         0.000348      0.000275     -0.000386
     -0.64080      5.02025      6.36263        -0.000020     -0.000982     -0.002147
     -0.55494      1.95308      6.48741        -0.039772     -0.002448     -0.041537
     -0.51264      1.97708      3.32242        -0.043170     -0.004637      0.051606
      0.73895     -1.95291      8.22894        -0.001310     -0.000976      0.000792
      0.77401     -1.94861     11.43914        -0.000173     -0.001291      0.000381
      0.93668     -5.00445      8.33226         0.002592      0.000859      0.000635
      2.12959      0.28845      3.34159         0.009574     -0.006151      0.002309
      4.98307      1.87310      6.45833         0.006345     -0.000976      0.003721
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30301127 eV

  ML energy  without entropy=     -320.30301127  ML energy(sigma->0) =     -320.30301127

      MLFF:  cpu time      0.0208: real time      0.0223
     LOOP+:  cpu time      0.0208: real time      0.0223
 Finite differences progress:
  Degree of freedom:  37/126
  Displacement:        2/  2
  Total:              74/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


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

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


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


The static configuration has the point symmetry C_1 .


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

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


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


The dynamic configuration has the point symmetry C_1 .


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

 
 KPOINTS: auto k-points                           

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

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.62041   -14.29828   -11.83904    -0.34812    -0.29632     0.06059
  in kB     -27.12271   -28.47257   -23.57543    -0.69323    -0.59007     0.12066
  external pressure =      -26.39 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.39 kB
  Total+kin.   -27.123     -28.473     -23.575      -0.693      -0.590       0.121
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925         0.001966     -0.000881      0.000575
     -4.36816      2.20643      9.09076         0.000005      0.000306      0.000303
      0.76779     -1.50740      4.81293         0.001271      0.000165     -0.001042
     -0.18013     -1.04183      5.12405         0.000447     -0.001414      0.000180
      0.70327     -1.92676      3.79911         0.000004      0.000083      0.000724
      1.07692     -2.29111      5.51633        -0.000539      0.000606     -0.000141
     -1.09942      5.14300      4.81561        -0.000486      0.003595     -0.000235
     -4.19884     -3.35588      7.81085         0.003351      0.010423     -0.016369
     -3.33679     -0.84261      7.91664         0.002752      0.003750     -0.000498
     -1.68333      0.12372      9.79044         0.001165      0.001216     -0.001891
     -1.72128      1.34011      2.46286         0.003613     -0.005411      0.006610
     -1.65897      1.06724      7.30586         0.002961     -0.000837     -0.011140
     -0.88638      1.81959      4.88979        -0.007554     -0.055265      0.003750
     -0.79453      3.51148      6.92430         0.001014      0.011435      0.017784
     -0.74456     -1.38999      7.80050        -0.000444      0.000668     -0.000755
     -0.51108     -1.06699     11.91221        -0.000199      0.000203     -0.000151
     -4.57496      1.42801      9.90761         0.000177      0.001190      0.000775
      0.76767     -3.51115      7.72611         0.000085      0.000297     -0.000251
      0.88689      5.51608      6.58286         0.002760      0.002502      0.000015
      0.83902      1.15139      2.95212        -0.008732     -0.002577      0.008735
      0.90569     -1.86683      9.83541        -0.000530      0.000168     -0.000841
      0.94654      1.48419      6.78482        -0.004505     -0.006777     -0.006417
      1.57805     -4.92788      9.81838        -0.000075     -0.000496      0.000845
      1.91911     -1.13624      7.52886        -0.000187      0.000661     -0.000190
      1.82281     -0.45849      4.84301        -0.000737      0.000259      0.000379
     -2.11212      1.00404     12.23492         0.000071      0.000207      0.000140
     -5.83500     -1.31837      7.22510        -0.002112      0.001312     -0.001503
     -1.66085      5.96682      7.20229        -0.002084      0.004131      0.002100
      3.42798      1.19584      3.55220        -0.001227      0.000048      0.000219
      3.75571      0.86751      6.55913        -0.000007     -0.000310      0.000146
      4.56770      3.37787      6.98254        -0.000361     -0.001222     -0.000722
     -4.60531     -1.81757      8.16265         0.000815     -0.012040      0.000809
     -1.84811     -0.26502      8.21164        -0.003481     -0.005855      0.003342
     -1.84404     -0.32870     11.34848        -0.002033     -0.001781      0.000738
     -0.64080      5.02025      6.36263        -0.001119     -0.012773     -0.000459
     -0.55494      1.95308      6.48741         0.002608      0.033789      0.015768
     -0.51264      1.97708      3.32242         0.004569      0.033443     -0.021751
      0.73895     -1.95291      8.22894         0.000310     -0.001540      0.000897
      0.77401     -1.94861     11.43914         0.001968      0.000053      0.001462
      0.93668     -5.00445      8.33226         0.001008      0.000312     -0.000091
      2.12959      0.28845      3.34159         0.004636     -0.003487     -0.001246
      4.98307      1.87310      6.45833        -0.001142      0.001843     -0.000604
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30311798 eV

  ML energy  without entropy=     -320.30311798  ML energy(sigma->0) =     -320.30311798

      MLFF:  cpu time      0.0196: real time      0.0329
     LOOP+:  cpu time      0.0196: real time      0.0329
 Finite differences progress:
  Degree of freedom:  38/126
  Displacement:        1/  2
  Total:              75/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


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

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


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


The static configuration has the point symmetry C_1 .


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

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


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


The dynamic configuration has the point symmetry C_1 .


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

 
 KPOINTS: auto k-points                           

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

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.60545   -14.35560   -11.96129    -0.36596    -0.29331     0.06842
  in kB     -27.09293   -28.58671   -23.81886    -0.72874    -0.58408     0.13624
  external pressure =      -26.50 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.50 kB
  Total+kin.   -27.093     -28.587     -23.819      -0.729      -0.584       0.136
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925        -0.001876      0.001250     -0.000811
     -4.36816      2.20643      9.09076         0.000132     -0.000001      0.000059
      0.76779     -1.50740      4.81293        -0.000628     -0.000507      0.001098
     -0.18013     -1.04183      5.12405        -0.000279      0.001313     -0.000180
      0.70327     -1.92676      3.79911         0.000173     -0.000172     -0.000716
      1.07692     -2.29111      5.51633         0.000740     -0.000656      0.000162
     -1.09942      5.14300      4.81561         0.000020     -0.003689      0.000127
     -4.19884     -3.35588      7.81085        -0.003032     -0.010159      0.016218
     -3.33679     -0.84261      7.91664        -0.003155     -0.003180      0.000765
     -1.68333      0.12372      9.79044        -0.000952     -0.001279      0.001858
     -1.72128      1.34011      2.46286        -0.003215      0.005484     -0.006794
     -1.65897      1.06724      7.30586        -0.002284      0.000552      0.011138
     -0.88638      1.79959      4.88979         0.007466      0.056209     -0.003904
     -0.79453      3.51148      6.92430        -0.001390     -0.011299     -0.017477
     -0.74456     -1.38999      7.80050        -0.000270     -0.001515      0.000897
     -0.51108     -1.06699     11.91221         0.000020     -0.000593      0.000202
     -4.57496      1.42801      9.90761         0.000253     -0.000091      0.000489
      0.76767     -3.51115      7.72611         0.000464     -0.000400     -0.000030
      0.88689      5.51608      6.58286        -0.002907     -0.002743     -0.000471
      0.83902      1.15139      2.95212         0.008771      0.002742     -0.008047
      0.90569     -1.86683      9.83541         0.000163     -0.000570      0.000801
      0.94654      1.48419      6.78482         0.004790      0.007540      0.005363
      1.57805     -4.92788      9.81838         0.000127      0.000441     -0.000834
      1.91911     -1.13624      7.52886        -0.000670     -0.000033      0.000324
      1.82281     -0.45849      4.84301         0.001251     -0.000446     -0.000354
     -2.11212      1.00404     12.23492        -0.000093     -0.000571     -0.000071
     -5.83500     -1.31837      7.22510         0.002045     -0.001465      0.001240
     -1.66085      5.96682      7.20229         0.002107     -0.003804     -0.002260
      3.42798      1.19584      3.55220         0.001214      0.000227     -0.000200
      3.75571      0.86751      6.55913         0.000289     -0.000012      0.000076
      4.56770      3.37787      6.98254         0.000398      0.000934      0.000813
     -4.60531     -1.81757      8.16265        -0.001148      0.012340     -0.000840
     -1.84811     -0.26502      8.21164         0.003362      0.005476     -0.003240
     -1.84404     -0.32870     11.34848         0.001960      0.001372     -0.000876
     -0.64080      5.02025      6.36263         0.000670      0.012888      0.000160
     -0.55494      1.95308      6.48741        -0.002788     -0.033842     -0.017118
     -0.51264      1.97708      3.32242        -0.004774     -0.033516      0.022964
      0.73895     -1.95291      8.22894        -0.000977      0.001240     -0.001002
      0.77401     -1.94861     11.43914        -0.002249     -0.000557     -0.001573
      0.93668     -5.00445      8.33226        -0.000757     -0.000408     -0.000002
      2.12959      0.28845      3.34159        -0.004327      0.003638      0.001485
      4.98307      1.87310      6.45833         0.001356     -0.002136      0.000560
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30311183 eV

  ML energy  without entropy=     -320.30311183  ML energy(sigma->0) =     -320.30311183

      MLFF:  cpu time      0.0202: real time      0.0234
     LOOP+:  cpu time      0.0202: real time      0.0234
 Finite differences progress:
  Degree of freedom:  38/126
  Displacement:        2/  2
  Total:              76/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


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

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


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


The static configuration has the point symmetry C_1 .


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

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


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


The dynamic configuration has the point symmetry C_1 .


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

 
 KPOINTS: auto k-points                           

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

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.60250   -14.33402   -11.91868    -0.37106    -0.20635     0.27246
  in kB     -27.08705   -28.54375   -23.73402    -0.73890    -0.41090     0.54257
  external pressure =      -26.45 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.45 kB
  Total+kin.   -27.087     -28.544     -23.734      -0.739      -0.411       0.543
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925        -0.011795      0.009239      0.003233
     -4.36816      2.20643      9.09076         0.000763     -0.000010      0.000077
      0.76779     -1.50740      4.81293         0.000164     -0.000434      0.000845
     -0.18013     -1.04183      5.12405        -0.000213      0.000205      0.000681
      0.70327     -1.92676      3.79911         0.000127     -0.000545     -0.000340
      1.07692     -2.29111      5.51633         0.000199     -0.000188      0.000381
     -1.09942      5.14300      4.81561        -0.000328     -0.000119     -0.005774
     -4.19884     -3.35588      7.81085        -0.005492     -0.028927      0.016293
     -3.33679     -0.84261      7.91664        -0.006123     -0.007438      0.000209
     -1.68333      0.12372      9.79044        -0.000131     -0.002063      0.006179
     -1.72128      1.34011      2.46286         0.022312      0.002623      0.038407
     -1.65897      1.06724      7.30586        -0.011522     -0.020216      0.034405
     -0.88638      1.80959      4.89979         0.006107      0.002439     -0.590361
     -0.79453      3.51148      6.92430         0.001807      0.031601      0.018283
     -0.74456     -1.38999      7.80050         0.001222     -0.006118      0.000984
     -0.51108     -1.06699     11.91221         0.000892     -0.000554      0.000420
     -4.57496      1.42801      9.90761        -0.000118      0.000503      0.000956
      0.76767     -3.51115      7.72611         0.000141     -0.001208      0.000229
      0.88689      5.51608      6.58286         0.002749      0.003828     -0.000719
      0.83902      1.15139      2.95212        -0.029832      0.013888      0.015708
      0.90569     -1.86683      9.83541         0.000316     -0.001047      0.001090
      0.94654      1.48419      6.78482         0.030434     -0.009363      0.017174
      1.57805     -4.92788      9.81838         0.001679     -0.001406      0.006771
      1.91911     -1.13624      7.52886         0.000817     -0.002499      0.000824
      1.82281     -0.45849      4.84301         0.000224      0.000874     -0.003296
     -2.11212      1.00404     12.23492        -0.000453      0.000334      0.000870
     -5.83500     -1.31837      7.22510         0.002324     -0.003246      0.000870
     -1.66085      5.96682      7.20229        -0.004284      0.008712      0.001602
      3.42798      1.19584      3.55220        -0.003827      0.000181     -0.000830
      3.75571      0.86751      6.55913         0.008972      0.001310      0.000431
      4.56770      3.37787      6.98254         0.004003     -0.004229      0.000849
     -4.60531     -1.81757      8.16265        -0.002149      0.020331      0.006034
     -1.84811     -0.26502      8.21164         0.005404      0.019423     -0.010221
     -1.84404     -0.32870     11.34848        -0.001084     -0.000820     -0.002271
     -0.64080      5.02025      6.36263        -0.000275     -0.021155      0.008345
     -0.55494      1.95308      6.48741         0.041836      0.017802      0.216077
     -0.51264      1.97708      3.32242        -0.047117     -0.022142      0.226264
      0.73895     -1.95291      8.22894        -0.001862      0.003177     -0.001514
      0.77401     -1.94861     11.43914        -0.002772      0.002718     -0.001616
      0.93668     -5.00445      8.33226         0.000959      0.000476     -0.002467
      2.12959      0.28845      3.34159         0.016416     -0.011654      0.005964
      4.98307      1.87310      6.45833        -0.020490      0.005717     -0.011046
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30044141 eV

  ML energy  without entropy=     -320.30044141  ML energy(sigma->0) =     -320.30044141

      MLFF:  cpu time      0.0196: real time      0.0313
     LOOP+:  cpu time      0.0196: real time      0.0313
 Finite differences progress:
  Degree of freedom:  39/126
  Displacement:        1/  2
  Total:              77/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


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

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


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


The static configuration has the point symmetry C_1 .


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

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


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


The dynamic configuration has the point symmetry C_1 .


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

 
 KPOINTS: auto k-points                           

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

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.61994   -14.31788   -11.83987    -0.34119    -0.38380    -0.14419
  in kB     -27.12178   -28.51161   -23.57706    -0.67942    -0.76427    -0.28712
  external pressure =      -26.40 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.40 kB
  Total+kin.   -27.122     -28.512     -23.577      -0.679      -0.764      -0.287
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925         0.011878     -0.008815     -0.003448
     -4.36816      2.20643      9.09076        -0.000618      0.000318      0.000275
      0.76779     -1.50740      4.81293         0.000475      0.000162     -0.000805
     -0.18013     -1.04183      5.12405         0.000380     -0.000384     -0.000678
      0.70327     -1.92676      3.79911         0.000038      0.000471      0.000352
      1.07692     -2.29111      5.51633        -0.000003      0.000137     -0.000362
     -1.09942      5.14300      4.81561        -0.000169     -0.000001      0.005669
     -4.19884     -3.35588      7.81085         0.005779      0.029284     -0.016248
     -3.33679     -0.84261      7.91664         0.005705      0.007994      0.000063
     -1.68333      0.12372      9.79044         0.000334      0.001991     -0.006174
     -1.72128      1.34011      2.46286        -0.022244     -0.002654     -0.039208
     -1.65897      1.06724      7.30586         0.012006      0.019576     -0.033854
     -0.88638      1.80959      4.87979        -0.014206     -0.005220      0.590765
     -0.79453      3.51148      6.92430        -0.002117     -0.031221     -0.018149
     -0.74456     -1.38999      7.80050        -0.001925      0.005213     -0.000854
     -0.51108     -1.06699     11.91221        -0.001068      0.000172     -0.000366
     -4.57496      1.42801      9.90761         0.000542      0.000595      0.000314
      0.76767     -3.51115      7.72611         0.000410      0.001108     -0.000518
      0.88689      5.51608      6.58286        -0.002888     -0.004054      0.000253
      0.83902      1.15139      2.95212         0.030056     -0.013866     -0.015031
      0.90569     -1.86683      9.83541        -0.000682      0.000649     -0.001131
      0.94654      1.48419      6.78482        -0.029847      0.010000     -0.018153
      1.57805     -4.92788      9.81838        -0.001643      0.001344     -0.006782
      1.91911     -1.13624      7.52886        -0.001676      0.003120     -0.000697
      1.82281     -0.45849      4.84301         0.000307     -0.001089      0.003329
     -2.11212      1.00404     12.23492         0.000433     -0.000699     -0.000801
     -5.83500     -1.31837      7.22510        -0.002395      0.003084     -0.001123
     -1.66085      5.96682      7.20229         0.004293     -0.008384     -0.001761
      3.42798      1.19584      3.55220         0.003802      0.000093      0.000855
      3.75571      0.86751      6.55913        -0.008696     -0.001634     -0.000213
      4.56770      3.37787      6.98254        -0.003993      0.003962     -0.000748
     -4.60531     -1.81757      8.16265         0.001867     -0.020109     -0.006129
     -1.84811     -0.26502      8.21164        -0.005516     -0.019717      0.010293
     -1.84404     -0.32870     11.34848         0.001005      0.000404      0.002110
     -0.64080      5.02025      6.36263        -0.000164      0.021255     -0.008565
     -0.55494      1.95308      6.48741        -0.038514     -0.015986     -0.201441
     -0.51264      1.97708      3.32242         0.051437      0.024375     -0.241650
      0.73895     -1.95291      8.22894         0.001178     -0.003468      0.001411
      0.77401     -1.94861     11.43914         0.002502     -0.003251      0.001505
      0.93668     -5.00445      8.33226        -0.000708     -0.000571      0.002402
      2.12959      0.28845      3.34159        -0.016172      0.011859     -0.005782
      4.98307      1.87310      6.45833         0.020816     -0.006041      0.011074
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30044063 eV

  ML energy  without entropy=     -320.30044063  ML energy(sigma->0) =     -320.30044063

      MLFF:  cpu time      0.0201: real time      0.0231
     LOOP+:  cpu time      0.0201: real time      0.0231
 Finite differences progress:
  Degree of freedom:  39/126
  Displacement:        2/  2
  Total:              78/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


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

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


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


The static configuration has the point symmetry C_1 .


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

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


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


The dynamic configuration has the point symmetry C_1 .


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

 
 KPOINTS: auto k-points                           

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

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.58890   -14.24664   -11.90458    -0.36194    -0.29133     0.05544
  in kB     -27.05997   -28.36974   -23.70593    -0.72074    -0.58014     0.11041
  external pressure =      -26.38 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.38 kB
  Total+kin.   -27.060     -28.370     -23.706      -0.721      -0.580       0.110
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925        -0.006120      0.005231      0.001131
     -4.36816      2.20643      9.09076         0.000815     -0.000243      0.000061
      0.76779     -1.50740      4.81293         0.000758      0.000850      0.000593
     -0.18013     -1.04183      5.12405         0.000289      0.000130      0.000009
      0.70327     -1.92676      3.79911         0.000367      0.000142     -0.000027
      1.07692     -2.29111      5.51633        -0.000052      0.000105      0.000181
     -1.09942      5.14300      4.81561        -0.006294     -0.002688      0.005434
     -4.19884     -3.35588      7.81085        -0.000256      0.000360     -0.000084
     -3.33679     -0.84261      7.91664         0.000224      0.001043     -0.000110
     -1.68333      0.12372      9.79044         0.001183      0.001430     -0.003341
     -1.72128      1.34011      2.46286         0.000582     -0.000181     -0.000054
     -1.65897      1.06724      7.30586        -0.001936      0.012584     -0.003596
     -0.88638      1.80959      4.88979        -0.006636      0.001439      0.001947
     -0.78453      3.51148      6.92430        -0.061831      0.012144      0.015186
     -0.74456     -1.38999      7.80050        -0.001225      0.000990     -0.000581
     -0.51108     -1.06699     11.91221         0.001913     -0.000420      0.000049
     -4.57496      1.42801      9.90761        -0.000147      0.000552      0.000654
      0.76767     -3.51115      7.72611         0.000267      0.000002     -0.000179
      0.88689      5.51608      6.58286         0.010216      0.020791     -0.003584
      0.83902      1.15139      2.95212         0.000909     -0.001147     -0.000278
      0.90569     -1.86683      9.83541         0.000151     -0.000350     -0.000118
      0.94654      1.48419      6.78482         0.009455     -0.021104     -0.002605
      1.57805     -4.92788      9.81838         0.000364      0.000214     -0.000006
      1.91911     -1.13624      7.52886        -0.000099     -0.002220      0.000692
      1.82281     -0.45849      4.84301         0.000991     -0.002466     -0.003029
     -2.11212      1.00404     12.23492         0.000370      0.002370      0.000950
     -5.83500     -1.31837      7.22510         0.000672      0.000175      0.000384
     -1.66085      5.96682      7.20229        -0.001627     -0.014063     -0.004087
      3.42798      1.19584      3.55220        -0.001070     -0.001186     -0.001059
      3.75571      0.86751      6.55913         0.002050     -0.000272     -0.000127
      4.56770      3.37787      6.98254         0.000836     -0.000114      0.000252
     -4.60531     -1.81757      8.16265         0.000351     -0.000865     -0.001051
     -1.84811     -0.26502      8.21164        -0.000147     -0.003616      0.004402
     -1.84404     -0.32870     11.34848        -0.007135     -0.005448      0.001046
     -0.64080      5.02025      6.36263         0.030216      0.018846     -0.007041
     -0.55494      1.95308      6.48741         0.034375     -0.027254     -0.007123
     -0.51264      1.97708      3.32242        -0.000056      0.000707      0.000698
      0.73895     -1.95291      8.22894         0.000332      0.000393     -0.000127
      0.77401     -1.94861     11.43914        -0.002224      0.000318      0.000074
      0.93668     -5.00445      8.33226         0.000937     -0.000777     -0.000656
      2.12959      0.28845      3.34159        -0.000407      0.004039      0.005100
      4.98307      1.87310      6.45833        -0.001357     -0.000439      0.000019
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30308291 eV

  ML energy  without entropy=     -320.30308291  ML energy(sigma->0) =     -320.30308291

      MLFF:  cpu time      0.0245: real time      0.0358
     LOOP+:  cpu time      0.0245: real time      0.0358
 Finite differences progress:
  Degree of freedom:  40/126
  Displacement:        1/  2
  Total:              79/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


 Subroutine INISYM returns: Found  1 space group operations
 (whereof  1 operations are pure point group operations),
 and found     1 'primitive' translations

 
 KPOINTS: auto k-points                           

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    1    1    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.63794   -14.40820   -11.89357    -0.35168    -0.29814     0.07403
  in kB     -27.15763   -28.69147   -23.68401    -0.70030    -0.59370     0.14742
  external pressure =      -26.51 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.51 kB
  Total+kin.   -27.158     -28.691     -23.684      -0.700      -0.594       0.147
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925         0.006212     -0.004845     -0.001329
     -4.36816      2.20643      9.09076        -0.000703      0.000538      0.000328
      0.76779     -1.50740      4.81293        -0.000098     -0.001172     -0.000546
     -0.18013     -1.04183      5.12405        -0.000147     -0.000246      0.000011
      0.70327     -1.92676      3.79911        -0.000203     -0.000221      0.000025
      1.07692     -2.29111      5.51633         0.000247     -0.000154     -0.000147
     -1.09942      5.14300      4.81561         0.005828      0.002587     -0.005508
     -4.19884     -3.35588      7.81085         0.000501     -0.000144      0.000181
     -3.33679     -0.84261      7.91664        -0.000630     -0.000475      0.000380
     -1.68333      0.12372      9.79044        -0.000968     -0.001496      0.003316
     -1.72128      1.34011      2.46286        -0.000195      0.000249     -0.000148
     -1.65897      1.06724      7.30586         0.002637     -0.012980      0.003570
     -0.88638      1.80959      4.88979         0.006078     -0.000965     -0.001972
     -0.80453      3.51148      6.92430         0.062204     -0.011686     -0.015901
     -0.74456     -1.38999      7.80050         0.000507     -0.001848      0.000707
     -0.51108     -1.06699     11.91221        -0.002097      0.000044     -0.000004
     -4.57496      1.42801      9.90761         0.000572      0.000549      0.000602
      0.76767     -3.51115      7.72611         0.000282     -0.000100     -0.000107
      0.88689      5.51608      6.58286        -0.010243     -0.020777      0.003095
      0.83902      1.15139      2.95212        -0.000855      0.001224      0.000996
      0.90569     -1.86683      9.83541        -0.000520     -0.000049      0.000073
      0.94654      1.48419      6.78482        -0.009033      0.021539      0.001601
      1.57805     -4.92788      9.81838        -0.000311     -0.000262     -0.000009
      1.91911     -1.13624      7.52886        -0.000762      0.002851     -0.000573
      1.82281     -0.45849      4.84301        -0.000446      0.002256      0.003047
     -2.11212      1.00404     12.23492        -0.000389     -0.002745     -0.000888
     -5.83500     -1.31837      7.22510        -0.000732     -0.000323     -0.000628
     -1.66085      5.96682      7.20229         0.001667      0.014427      0.003932
      3.42798      1.19584      3.55220         0.001054      0.001452      0.001081
      3.75571      0.86751      6.55913        -0.001794     -0.000054      0.000341
      4.56770      3.37787      6.98254        -0.000811     -0.000157     -0.000168
     -4.60531     -1.81757      8.16265        -0.000641      0.001084      0.000926
     -1.84811     -0.26502      8.21164         0.000039      0.003262     -0.004254
     -1.84404     -0.32870     11.34848         0.007061      0.005034     -0.001171
     -0.64080      5.02025      6.36263        -0.031125     -0.019933      0.007262
     -0.55494      1.95308      6.48741        -0.034874      0.028384      0.006979
     -0.51264      1.97708      3.32242         0.000141     -0.000311     -0.000620
      0.73895     -1.95291      8.22894        -0.000990     -0.000691      0.000021
      0.77401     -1.94861     11.43914         0.001936     -0.000842     -0.000181
      0.93668     -5.00445      8.33226        -0.000681      0.000677      0.000569
      2.12959      0.28845      3.34159         0.000659     -0.003799     -0.004854
      4.98307      1.87310      6.45833         0.001625      0.000116     -0.000033
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30308409 eV

  ML energy  without entropy=     -320.30308409  ML energy(sigma->0) =     -320.30308409

      MLFF:  cpu time      0.0264: real time      0.0332
     LOOP+:  cpu time      0.0264: real time      0.0332
 Finite differences progress:
  Degree of freedom:  40/126
  Displacement:        2/  2
  Total:              80/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


 Subroutine INISYM returns: Found  1 space group operations
 (whereof  1 operations are pure point group operations),
 and found     1 'primitive' translations

 
 KPOINTS: auto k-points                           

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    1    1    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.61780   -14.28146   -11.87657    -0.27018    -0.58106     0.06848
  in kB     -27.11752   -28.43909   -23.65014    -0.53801    -1.15709     0.13637
  external pressure =      -26.40 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.40 kB
  Total+kin.   -27.118     -28.439     -23.650      -0.538      -1.157       0.136
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925         0.010121     -0.008179     -0.002422
     -4.36816      2.20643      9.09076        -0.000068     -0.000565      0.000784
      0.76779     -1.50740      4.81293         0.001368     -0.000169     -0.001563
     -0.18013     -1.04183      5.12405         0.000216     -0.000381      0.000049
      0.70327     -1.92676      3.79911        -0.000105     -0.000367     -0.000002
      1.07692     -2.29111      5.51633         0.000094     -0.000447     -0.000095
     -1.09942      5.14300      4.81561         0.000355      0.009861     -0.029957
     -4.19884     -3.35588      7.81085         0.000284     -0.004524      0.000263
     -3.33679     -0.84261      7.91664         0.007017      0.005849     -0.003901
     -1.68333      0.12372      9.79044         0.002939      0.003596     -0.008941
     -1.72128      1.34011      2.46286         0.001126      0.000574      0.003660
     -1.65897      1.06724      7.30586         0.013301      0.039523     -0.012826
     -0.88638      1.80959      4.88979        -0.002067      0.011641      0.031344
     -0.79453      3.52148      6.92430         0.009759     -0.575705      0.031770
     -0.74456     -1.38999      7.80050        -0.002276      0.005547     -0.001603
     -0.51108     -1.06699     11.91221         0.003401     -0.000515     -0.000004
     -4.57496      1.42801      9.90761         0.000195      0.001923     -0.000178
      0.76767     -3.51115      7.72611         0.000338      0.001516     -0.000215
      0.88689      5.51608      6.58286         0.028532      0.026023     -0.006406
      0.83902      1.15139      2.95212        -0.006764      0.005726      0.004833
      0.90569     -1.86683      9.83541        -0.000365      0.000201     -0.000934
      0.94654      1.48419      6.78482        -0.026286      0.026125      0.002971
      1.57805     -4.92788      9.81838         0.000316      0.000454      0.001077
      1.91911     -1.13624      7.52886        -0.001719      0.003711     -0.000489
      1.82281     -0.45849      4.84301        -0.002286      0.003033      0.007438
     -2.11212      1.00404     12.23492         0.001558      0.003545      0.000957
     -5.83500     -1.31837      7.22510        -0.000806      0.000214     -0.003456
     -1.66085      5.96682      7.20229        -0.013835      0.042291      0.012430
      3.42798      1.19584      3.55220         0.002372      0.004565      0.002708
      3.75571      0.86751      6.55913        -0.002840      0.000102      0.001140
      4.56770      3.37787      6.98254         0.000019     -0.000864      0.000067
     -4.60531     -1.81757      8.16265        -0.005965      0.002520      0.015055
     -1.84811     -0.26502      8.21164        -0.005622     -0.017125      0.015901
     -1.84404     -0.32870     11.34848        -0.013848     -0.009933      0.003186
     -0.64080      5.02025      6.36263         0.020009      0.236001     -0.076693
     -0.55494      1.95308      6.48741        -0.028404      0.201836      0.048369
     -0.51264      1.97708      3.32242         0.005032      0.003671     -0.016033
      0.73895     -1.95291      8.22894         0.001156     -0.002926      0.001014
      0.77401     -1.94861     11.43914        -0.000723      0.000784      0.001618
      0.93668     -5.00445      8.33226        -0.001134     -0.003061     -0.001443
      2.12959      0.28845      3.34159         0.005268     -0.016511     -0.017647
      4.98307      1.87310      6.45833         0.000334      0.000438     -0.001827
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30051530 eV

  ML energy  without entropy=     -320.30051530  ML energy(sigma->0) =     -320.30051530

      MLFF:  cpu time      0.0282: real time      0.0297
     LOOP+:  cpu time      0.0282: real time      0.0297
 Finite differences progress:
  Degree of freedom:  41/126
  Displacement:        1/  2
  Total:              81/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


 Subroutine INISYM returns: Found  1 space group operations
 (whereof  1 operations are pure point group operations),
 and found     1 'primitive' translations

 
 KPOINTS: auto k-points                           

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    1    1    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.60663   -14.33714   -11.91611    -0.44498    -0.01041     0.05836
  in kB     -27.09528   -28.54996   -23.72890    -0.88610    -0.02074     0.11622
  external pressure =      -26.46 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.46 kB
  Total+kin.   -27.095     -28.550     -23.729      -0.886      -0.021       0.116
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925        -0.010061      0.008628      0.002215
     -4.36816      2.20643      9.09076         0.000202      0.000843     -0.000397
      0.76779     -1.50740      4.81293        -0.000696     -0.000108      0.001595
     -0.18013     -1.04183      5.12405        -0.000068      0.000206     -0.000057
      0.70327     -1.92676      3.79911         0.000250      0.000287      0.000037
      1.07692     -2.29111      5.51633         0.000102      0.000392      0.000113
     -1.09942      5.14300      4.81561        -0.000790     -0.010059      0.029870
     -4.19884     -3.35588      7.81085        -0.000036      0.004747     -0.000203
     -3.33679     -0.84261      7.91664        -0.007418     -0.005280      0.004166
     -1.68333      0.12372      9.79044        -0.002725     -0.003668      0.008947
     -1.72128      1.34011      2.46286        -0.000753     -0.000504     -0.003860
     -1.65897      1.06724      7.30586        -0.012876     -0.040495      0.012955
     -0.88638      1.80959      4.88979         0.001519     -0.011088     -0.031476
     -0.79453      3.50148      6.92430        -0.014090      0.576076     -0.021322
     -0.74456     -1.38999      7.80050         0.001564     -0.006439      0.001749
     -0.51108     -1.06699     11.91221        -0.003595      0.000127      0.000055
     -4.57496      1.42801      9.90761         0.000242     -0.000760      0.001392
      0.76767     -3.51115      7.72611         0.000214     -0.001612     -0.000070
      0.88689      5.51608      6.58286        -0.028505     -0.026132      0.005862
      0.83902      1.15139      2.95212         0.006827     -0.005663     -0.004132
      0.90569     -1.86683      9.83541         0.000000     -0.000604      0.000894
      0.94654      1.48419      6.78482         0.026869     -0.025597     -0.004006
      1.57805     -4.92788      9.81838        -0.000261     -0.000496     -0.001086
      1.91911     -1.13624      7.52886         0.000858     -0.003083      0.000615
      1.82281     -0.45849      4.84301         0.002850     -0.003276     -0.007422
     -2.11212      1.00404     12.23492        -0.001585     -0.003924     -0.000894
     -5.83500     -1.31837      7.22510         0.000737     -0.000365      0.003220
     -1.66085      5.96682      7.20229         0.013637     -0.041382     -0.012497
      3.42798      1.19584      3.55220        -0.002374     -0.004296     -0.002680
      3.75571      0.86751      6.55913         0.003102     -0.000422     -0.000915
      4.56770      3.37787      6.98254        -0.000002      0.000592      0.000030
     -4.60531     -1.81757      8.16265         0.005675     -0.002284     -0.015124
     -1.84811     -0.26502      8.21164         0.005497      0.016830     -0.015811
     -1.84404     -0.32870     11.34848         0.013742      0.009490     -0.003351
     -0.64080      5.02025      6.36263        -0.018885     -0.221910      0.070523
     -0.55494      1.95308      6.48741         0.030886     -0.215699     -0.053185
     -0.51264      1.97708      3.32242        -0.004936     -0.003282      0.016135
      0.73895     -1.95291      8.22894        -0.001839      0.002652     -0.001129
      0.77401     -1.94861     11.43914         0.000439     -0.001297     -0.001718
      0.93668     -5.00445      8.33226         0.001368      0.002929      0.001343
      2.12959      0.28845      3.34159        -0.005027      0.016693      0.017797
      4.98307      1.87310      6.45833        -0.000058     -0.000765      0.001821
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30051332 eV

  ML energy  without entropy=     -320.30051332  ML energy(sigma->0) =     -320.30051332

      MLFF:  cpu time      0.0210: real time      0.0386
     LOOP+:  cpu time      0.0210: real time      0.0386
 Finite differences progress:
  Degree of freedom:  41/126
  Displacement:        2/  2
  Total:              82/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


 Subroutine INISYM returns: Found  1 space group operations
 (whereof  1 operations are pure point group operations),
 and found     1 'primitive' translations

 
 KPOINTS: auto k-points                           

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    1    1    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.60491   -14.54376   -11.98977    -0.35604    -0.27752     0.06259
  in kB     -27.09185   -28.96140   -23.87557    -0.70899    -0.55263     0.12463
  external pressure =      -26.64 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.64 kB
  Total+kin.   -27.092     -28.961     -23.876      -0.709      -0.553       0.125
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925         0.000759     -0.000496     -0.000572
     -4.36816      2.20643      9.09076         0.000032      0.000915     -0.000048
      0.76779     -1.50740      4.81293         0.000298     -0.000587      0.000006
     -0.18013     -1.04183      5.12405         0.000149     -0.000286     -0.000269
      0.70327     -1.92676      3.79911         0.000087     -0.000122      0.000524
      1.07692     -2.29111      5.51633         0.000327     -0.000134     -0.000174
     -1.09942      5.14300      4.81561        -0.000576     -0.016558      0.018899
     -4.19884     -3.35588      7.81085        -0.000680      0.000176      0.002484
     -3.33679     -0.84261      7.91664        -0.003679     -0.002007      0.002069
     -1.68333      0.12372      9.79044        -0.000612     -0.000952      0.000293
     -1.72128      1.34011      2.46286         0.002036      0.000673      0.003215
     -1.65897      1.06724      7.30586        -0.002522     -0.010794     -0.003246
     -0.88638      1.80959      4.88979        -0.002063      0.017700      0.018078
     -0.79453      3.51148      6.93430         0.015386      0.026180     -0.105694
     -0.74456     -1.38999      7.80050        -0.000704     -0.001678      0.000580
     -0.51108     -1.06699     11.91221         0.000095     -0.000195      0.000181
     -4.57496      1.42801      9.90761         0.000067     -0.000073      0.000491
      0.76767     -3.51115      7.72611         0.000224     -0.000007      0.000128
      0.88689      5.51608      6.58286        -0.001097     -0.001619     -0.005578
      0.83902      1.15139      2.95212        -0.003140      0.001911      0.002495
      0.90569     -1.86683      9.83541        -0.000006     -0.000353      0.000400
      0.94654      1.48419      6.78482         0.002172     -0.001566     -0.006502
      1.57805     -4.92788      9.81838         0.000235      0.000138      0.000629
      1.91911     -1.13624      7.52886        -0.000358      0.000542      0.000362
      1.82281     -0.45849      4.84301        -0.000481      0.001136      0.000026
     -2.11212      1.00404     12.23492        -0.000023     -0.000826      0.000120
     -5.83500     -1.31837      7.22510         0.001701     -0.000682      0.003134
     -1.66085      5.96682      7.20229        -0.002916      0.008812     -0.004073
      3.42798      1.19584      3.55220        -0.000358      0.000830      0.000193
      3.75571      0.86751      6.55913         0.000477      0.000087      0.000509
      4.56770      3.37787      6.98254         0.000900     -0.000124      0.000384
     -4.60531     -1.81757      8.16265         0.004025      0.000760     -0.012067
     -1.84811     -0.26502      8.21164         0.003153      0.004276     -0.002087
     -1.84404     -0.32870     11.34848         0.001842      0.001350     -0.000931
     -0.64080      5.02025      6.36263        -0.007567     -0.074318      0.058287
     -0.55494      1.95308      6.48741        -0.008727      0.051792      0.044633
     -0.51264      1.97708      3.32242         0.003393      0.000386     -0.011347
      0.73895     -1.95291      8.22894        -0.000756      0.000272     -0.000414
      0.77401     -1.94861     11.43914        -0.002152     -0.000471     -0.001770
      0.93668     -5.00445      8.33226        -0.000225     -0.000296     -0.000084
      2.12959      0.28845      3.34159         0.003265     -0.003658     -0.001120
      4.98307      1.87310      6.45833        -0.001980     -0.000135     -0.002145
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30286616 eV

  ML energy  without entropy=     -320.30286616  ML energy(sigma->0) =     -320.30286616

      MLFF:  cpu time      0.0196: real time      0.0258
     LOOP+:  cpu time      0.0196: real time      0.0258
 Finite differences progress:
  Degree of freedom:  42/126
  Displacement:        1/  2
  Total:              83/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


 Subroutine INISYM returns: Found  1 space group operations
 (whereof  1 operations are pure point group operations),
 and found     1 'primitive' translations

 
 KPOINTS: auto k-points                           

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    1    1    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.62074   -14.10688   -11.81007    -0.35774    -0.31215     0.06693
  in kB     -27.12337   -28.09144   -23.51772    -0.71238    -0.62160     0.13327
  external pressure =      -26.24 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.24 kB
  Total+kin.   -27.123     -28.091     -23.518      -0.712      -0.622       0.133
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925        -0.000636      0.000868      0.000362
     -4.36816      2.20643      9.09076         0.000101     -0.000609      0.000423
      0.76779     -1.50740      4.81293         0.000355      0.000269      0.000044
     -0.18013     -1.04183      5.12405        -0.000008      0.000165      0.000289
      0.70327     -1.92676      3.79911         0.000074      0.000037     -0.000524
      1.07692     -2.29111      5.51633        -0.000129      0.000080      0.000206
     -1.09942      5.14300      4.81561         0.000031      0.016793     -0.019238
     -4.19884     -3.35588      7.81085         0.000930      0.000034     -0.002404
     -3.33679     -0.84261      7.91664         0.003288      0.002585     -0.001804
     -1.68333      0.12372      9.79044         0.000821      0.000881     -0.000315
     -1.72128      1.34011      2.46286        -0.001663     -0.000606     -0.003422
     -1.65897      1.06724      7.30586         0.003199      0.010462      0.003144
     -0.88638      1.80959      4.88979         0.001472     -0.017563     -0.018363
     -0.79453      3.51148      6.91430        -0.015703     -0.026903      0.104630
     -0.74456     -1.38999      7.80050        -0.000011      0.000824     -0.000451
     -0.51108     -1.06699     11.91221        -0.000290     -0.000185     -0.000133
     -4.57496      1.42801      9.90761         0.000354      0.001180      0.000771
      0.76767     -3.51115      7.72611         0.000324     -0.000092     -0.000413
      0.88689      5.51608      6.58286         0.000933      0.001351      0.005116
      0.83902      1.15139      2.95212         0.003209     -0.001848     -0.001783
      0.90569     -1.86683      9.83541        -0.000366     -0.000046     -0.000449
      0.94654      1.48419      6.78482        -0.001863      0.002288      0.005483
      1.57805     -4.92788      9.81838        -0.000189     -0.000186     -0.000653
      1.91911     -1.13624      7.52886        -0.000503      0.000092     -0.000237
      1.82281     -0.45849      4.84301         0.001035     -0.001336     -0.000012
     -2.11212      1.00404     12.23492        -0.000004      0.000442     -0.000061
     -5.83500     -1.31837      7.22510        -0.001778      0.000532     -0.003385
     -1.66085      5.96682      7.20229         0.002931     -0.008546      0.003854
      3.42798      1.19584      3.55220         0.000343     -0.000573     -0.000182
      3.75571      0.86751      6.55913        -0.000227     -0.000415     -0.000291
      4.56770      3.37787      6.98254        -0.000883     -0.000148     -0.000290
     -4.60531     -1.81757      8.16265        -0.004340     -0.000549      0.011994
     -1.84811     -0.26502      8.21164        -0.003290     -0.004652      0.002231
     -1.84404     -0.32870     11.34848        -0.001863     -0.001727      0.000805
     -0.64080      5.02025      6.36263         0.007182      0.075281     -0.057715
     -0.55494      1.95308      6.48741         0.008753     -0.051518     -0.044185
     -0.51264      1.97708      3.32242        -0.003315      0.000021      0.011444
      0.73895     -1.95291      8.22894         0.000095     -0.000576      0.000310
      0.77401     -1.94861     11.43914         0.001908     -0.000047      0.001671
      0.93668     -5.00445      8.33226         0.000477      0.000208      0.000004
      2.12959      0.28845      3.34159        -0.003039      0.003923      0.001389
      4.98307      1.87310      6.45833         0.002283     -0.000189      0.002141
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30286933 eV

  ML energy  without entropy=     -320.30286933  ML energy(sigma->0) =     -320.30286933

      MLFF:  cpu time      0.0210: real time      0.0223
     LOOP+:  cpu time      0.0210: real time      0.0223
 Finite differences progress:
  Degree of freedom:  42/126
  Displacement:        2/  2
  Total:              84/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


 Subroutine INISYM returns: Found  1 space group operations
 (whereof  1 operations are pure point group operations),
 and found     1 'primitive' translations

 
 KPOINTS: auto k-points                           

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    1    1    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.41521   -14.43167   -11.88651    -0.30810    -0.37708     0.20833
  in kB     -26.71409   -28.73820   -23.66994    -0.61353    -0.75089     0.41486
  external pressure =      -26.37 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.37 kB
  Total+kin.   -26.714     -28.738     -23.670      -0.614      -0.751       0.415
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925        -0.002559     -0.013966      0.010702
     -4.36816      2.20643      9.09076        -0.000566      0.000727      0.000325
      0.76779     -1.50740      4.81293         0.000891     -0.000931     -0.000071
     -0.18013     -1.04183      5.12405         0.000112      0.000453     -0.000062
      0.70327     -1.92676      3.79911         0.000678      0.000169     -0.000118
      1.07692     -2.29111      5.51633        -0.000101      0.000833      0.000462
     -1.09942      5.14300      4.81561         0.003337      0.001641     -0.004415
     -4.19884     -3.35588      7.81085         0.002309      0.005125      0.000499
     -3.33679     -0.84261      7.91664         0.040982     -0.002420     -0.003897
     -1.68333      0.12372      9.79044         0.000466     -0.010016     -0.020254
     -1.72128      1.34011      2.46286         0.000982      0.000365      0.000424
     -1.65897      1.06724      7.30586        -0.003572     -0.022141      0.006398
     -0.88638      1.80959      4.88979        -0.001187      0.000127      0.001549
     -0.79453      3.51148      6.92430        -0.001052     -0.001881     -0.000312
     -0.73456     -1.38999      7.80050        -0.404131      0.216783     -0.014224
     -0.51108     -1.06699     11.91221        -0.003153      0.001785      0.000232
     -4.57496      1.42801      9.90761         0.000985     -0.000155      0.000053
      0.76767     -3.51115      7.72611         0.008569     -0.027090      0.002014
      0.88689      5.51608      6.58286         0.000916      0.000709     -0.002485
      0.83902      1.15139      2.95212        -0.000224      0.000801      0.000071
      0.90569     -1.86683      9.83541         0.007543     -0.004909      0.027936
      0.94654      1.48419      6.78482        -0.003525      0.003587     -0.001255
      1.57805     -4.92788      9.81838         0.001185     -0.001986      0.002792
      1.91911     -1.13624      7.52886         0.034899      0.007556     -0.007789
      1.82281     -0.45849      4.84301        -0.000218      0.000337     -0.003490
     -2.11212      1.00404     12.23492         0.001957     -0.005047     -0.003423
     -5.83500     -1.31837      7.22510         0.007855      0.001952      0.005149
     -1.66085      5.96682      7.20229         0.000553     -0.000154     -0.001156
      3.42798      1.19584      3.55220        -0.002263     -0.002328      0.000045
      3.75571      0.86751      6.55913         0.003202      0.002364     -0.001278
      4.56770      3.37787      6.98254         0.000158     -0.001785      0.002725
     -4.60531     -1.81757      8.16265        -0.019145     -0.013700      0.001814
     -1.84811     -0.26502      8.21164         0.122312     -0.092276     -0.033991
     -1.84404     -0.32870     11.34848         0.000892     -0.002400      0.011760
     -0.64080      5.02025      6.36263        -0.001550     -0.000341      0.003423
     -0.55494      1.95308      6.48741         0.010552      0.004877     -0.005870
     -0.51264      1.97708      3.32242        -0.000558     -0.002986      0.000058
      0.73895     -1.95291      8.22894         0.191590     -0.057011      0.043735
      0.77401     -1.94861     11.43914         0.001250     -0.001620     -0.014898
      0.93668     -5.00445      8.33226         0.000115      0.014237     -0.003698
      2.12959      0.28845      3.34159         0.001080      0.000097      0.002397
      4.98307      1.87310      6.45833        -0.001566      0.000616     -0.001876
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30137705 eV

  ML energy  without entropy=     -320.30137705  ML energy(sigma->0) =     -320.30137705

      MLFF:  cpu time      0.0198: real time      0.0443
     LOOP+:  cpu time      0.0198: real time      0.0443
 Finite differences progress:
  Degree of freedom:  43/126
  Displacement:        1/  2
  Total:              85/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


 Subroutine INISYM returns: Found  1 space group operations
 (whereof  1 operations are pure point group operations),
 and found     1 'primitive' translations

 
 KPOINTS: auto k-points                           

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    1    1    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.79496   -14.21206   -11.90902    -0.41595    -0.21242    -0.07626
  in kB     -27.47030   -28.30087   -23.71477    -0.82829    -0.42299    -0.15186
  external pressure =      -26.50 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.50 kB
  Total+kin.   -27.470     -28.301     -23.715      -0.828      -0.423      -0.152
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925         0.002599      0.014334     -0.010886
     -4.36816      2.20643      9.09076         0.000706     -0.000440      0.000037
      0.76779     -1.50740      4.81293        -0.000221      0.000625      0.000152
     -0.18013     -1.04183      5.12405         0.000078     -0.000576      0.000077
      0.70327     -1.92676      3.79911        -0.000514     -0.000258      0.000131
      1.07692     -2.29111      5.51633         0.000291     -0.000875     -0.000473
     -1.09942      5.14300      4.81561        -0.003820     -0.001725      0.004317
     -4.19884     -3.35588      7.81085        -0.002052     -0.004914     -0.000431
     -3.33679     -0.84261      7.91664        -0.042138      0.003102      0.004190
     -1.68333      0.12372      9.79044        -0.000060      0.009908      0.020150
     -1.72128      1.34011      2.46286        -0.000611     -0.000299     -0.000644
     -1.65897      1.06724      7.30586         0.004429      0.021718     -0.006400
     -0.88638      1.80959      4.88979         0.000607      0.000301     -0.001597
     -0.79453      3.51148      6.92430         0.000680      0.001959      0.000381
     -0.75456     -1.38999      7.80050         0.396409     -0.218247      0.008675
     -0.51108     -1.06699     11.91221         0.002968     -0.002158     -0.000205
     -4.57496      1.42801      9.90761        -0.000573      0.001277      0.001231
      0.76767     -3.51115      7.72611        -0.007999      0.026743     -0.002291
      0.88689      5.51608      6.58286        -0.001027     -0.000922      0.002005
      0.83902      1.15139      2.95212         0.000278     -0.000714      0.000640
      0.90569     -1.86683      9.83541        -0.007902      0.004469     -0.027716
      0.94654      1.48419      6.78482         0.003830     -0.002955      0.000251
      1.57805     -4.92788      9.81838        -0.001141      0.001954     -0.002826
      1.91911     -1.13624      7.52886        -0.035153     -0.006849      0.007784
      1.82281     -0.45849      4.84301         0.000740     -0.000569      0.003561
     -2.11212      1.00404     12.23492        -0.001982      0.004702      0.003466
     -5.83500     -1.31837      7.22510        -0.007942     -0.002104     -0.005423
     -1.66085      5.96682      7.20229        -0.000529      0.000483      0.000999
      3.42798      1.19584      3.55220         0.002268      0.002610     -0.000023
      3.75571      0.86751      6.55913        -0.002929     -0.002682      0.001496
      4.56770      3.37787      6.98254        -0.000139      0.001517     -0.002641
     -4.60531     -1.81757      8.16265         0.018854      0.013942     -0.001897
     -1.84811     -0.26502      8.21164        -0.126533      0.097805      0.036115
     -1.84404     -0.32870     11.34848        -0.000970      0.001958     -0.011829
     -0.64080      5.02025      6.36263         0.001098      0.000388     -0.003673
     -0.55494      1.95308      6.48741        -0.010418     -0.004468      0.005418
     -0.51264      1.97708      3.32242         0.000629      0.003378      0.000101
      0.73895     -1.95291      8.22894        -0.181411      0.051658     -0.040339
      0.77401     -1.94861     11.43914        -0.001514      0.001099      0.014809
      0.93668     -5.00445      8.33226         0.000116     -0.014333      0.003641
      2.12959      0.28845      3.34159        -0.000837      0.000108     -0.002199
      4.98307      1.87310      6.45833         0.001834     -0.000949      0.001866
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30140749 eV

  ML energy  without entropy=     -320.30140749  ML energy(sigma->0) =     -320.30140749

      MLFF:  cpu time      0.0195: real time      0.0359
     LOOP+:  cpu time      0.0195: real time      0.0359
 Finite differences progress:
  Degree of freedom:  43/126
  Displacement:        2/  2
  Total:              86/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


 Subroutine INISYM returns: Found  1 space group operations
 (whereof  1 operations are pure point group operations),
 and found     1 'primitive' translations

 
 KPOINTS: auto k-points                           

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    1    1    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.60090   -14.17258   -11.87802    -0.45217    -0.22368    -0.01885
  in kB     -27.08386   -28.22227   -23.65303    -0.90042    -0.44543    -0.03755
  external pressure =      -26.32 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.32 kB
  Total+kin.   -27.084     -28.222     -23.653      -0.900      -0.445      -0.038
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925        -0.002466      0.002997     -0.000015
     -4.36816      2.20643      9.09076         0.000692     -0.000584     -0.000200
      0.76779     -1.50740      4.81293         0.000122      0.000787     -0.000737
     -0.18013     -1.04183      5.12405         0.000086     -0.000017     -0.000192
      0.70327     -1.92676      3.79911        -0.000131     -0.000240      0.000081
      1.07692     -2.29111      5.51633         0.000838     -0.000483     -0.000159
     -1.09942      5.14300      4.81561        -0.001374     -0.000364      0.000492
     -4.19884     -3.35588      7.81085         0.000842     -0.001102     -0.000826
     -3.33679     -0.84261      7.91664        -0.010240     -0.006646      0.001701
     -1.68333      0.12372      9.79044        -0.008468      0.002716      0.021764
     -1.72128      1.34011      2.46286         0.000051      0.000447     -0.001022
     -1.65897      1.06724      7.30586        -0.006874      0.029555     -0.009707
     -0.88638      1.80959      4.88979         0.000756      0.001313     -0.005707
     -0.79453      3.51148      6.92430         0.001232      0.006038     -0.001220
     -0.74456     -1.37999      7.80050         0.219475     -0.222057     -0.023324
     -0.51108     -1.06699     11.91221         0.001798     -0.001908      0.000632
     -4.57496      1.42801      9.90761        -0.000223      0.000809      0.000885
      0.76767     -3.51115      7.72611        -0.020586      0.029372     -0.002347
      0.88689      5.51608      6.58286        -0.001342     -0.001121      0.001331
      0.83902      1.15139      2.95212         0.001002      0.000550     -0.000627
      0.90569     -1.86683      9.83541        -0.007369     -0.004360     -0.012590
      0.94654      1.48419      6.78482         0.004275      0.001411     -0.002062
      1.57805     -4.92788      9.81838        -0.001266      0.002334     -0.004056
      1.91911     -1.13624      7.52886        -0.002715     -0.010161      0.001643
      1.82281     -0.45849      4.84301         0.000657     -0.000351     -0.000672
     -2.11212      1.00404     12.23492        -0.002696      0.005730      0.004315
     -5.83500     -1.31837      7.22510        -0.002166     -0.000886     -0.001944
     -1.66085      5.96682      7.20229         0.000009      0.001206      0.000200
      3.42798      1.19584      3.55220         0.002180      0.003759     -0.000601
      3.75571      0.86751      6.55913         0.001100      0.000363     -0.000983
      4.56770      3.37787      6.98254         0.000129      0.000658     -0.001231
     -4.60531     -1.81757      8.16265         0.004315      0.005479      0.000044
     -1.84811     -0.26502      8.21164        -0.102123      0.134959      0.036264
     -1.84404     -0.32870     11.34848         0.000361      0.002984     -0.012379
     -0.64080      5.02025      6.36263         0.000609     -0.002516      0.000121
     -0.55494      1.95308      6.48741        -0.013018     -0.010933      0.011799
     -0.51264      1.97708      3.32242        -0.001175     -0.000306      0.003704
      0.73895     -1.95291      8.22894        -0.054064      0.051072     -0.016698
      0.77401     -1.94861     11.43914        -0.001437      0.000729      0.006119
      0.93668     -5.00445      8.33226         0.000992     -0.017276      0.004592
      2.12959      0.28845      3.34159        -0.001360     -0.002028      0.000714
      4.98307      1.87310      6.45833        -0.000431     -0.001928      0.002900
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30228462 eV

  ML energy  without entropy=     -320.30228462  ML energy(sigma->0) =     -320.30228462

      MLFF:  cpu time      0.0200: real time      0.0334
     LOOP+:  cpu time      0.0200: real time      0.0334
 Finite differences progress:
  Degree of freedom:  44/126
  Displacement:        1/  2
  Total:              87/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


 Subroutine INISYM returns: Found  1 space group operations
 (whereof  1 operations are pure point group operations),
 and found     1 'primitive' translations

 
 KPOINTS: auto k-points                           

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    1    1    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.61682   -14.47898   -11.91885    -0.26588    -0.36432     0.14607
  in kB     -27.11555   -28.83240   -23.73435    -0.52945    -0.72548     0.29087
  external pressure =      -26.56 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.56 kB
  Total+kin.   -27.116     -28.832     -23.734      -0.529      -0.725       0.291
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925         0.002511     -0.002507     -0.000225
     -4.36816      2.20643      9.09076        -0.000551      0.000886      0.000578
      0.76779     -1.50740      4.81293         0.000529     -0.001085      0.000806
     -0.18013     -1.04183      5.12405         0.000070     -0.000104      0.000213
      0.70327     -1.92676      3.79911         0.000292      0.000149     -0.000065
      1.07692     -2.29111      5.51633        -0.000633      0.000430      0.000184
     -1.09942      5.14300      4.81561         0.000903      0.000296     -0.000623
     -4.19884     -3.35588      7.81085        -0.000579      0.001350      0.000894
     -3.33679     -0.84261      7.91664         0.009881      0.007146     -0.001452
     -1.68333      0.12372      9.79044         0.008622     -0.002801     -0.021625
     -1.72128      1.34011      2.46286         0.000321     -0.000377      0.000810
     -1.65897      1.06724      7.30586         0.007340     -0.029466      0.009536
     -0.88638      1.80959      4.88979        -0.001335     -0.000870      0.005624
     -0.79453      3.51148      6.92430        -0.001604     -0.005948      0.001282
     -0.74456     -1.39999      7.80050        -0.215480      0.216900      0.021180
     -0.51108     -1.06699     11.91221        -0.001966      0.001525     -0.000605
     -4.57496      1.42801      9.90761         0.000638      0.000294      0.000378
      0.76767     -3.51115      7.72611         0.021508     -0.029918      0.002014
      0.88689      5.51608      6.58286         0.001210      0.000894     -0.001795
      0.83902      1.15139      2.95212        -0.000954     -0.000469      0.001346
      0.90569     -1.86683      9.83541         0.006964      0.004076      0.012441
      0.94654      1.48419      6.78482        -0.003956     -0.000758      0.001050
      1.57805     -4.92788      9.81838         0.001308     -0.002362      0.004029
      1.91911     -1.13624      7.52886         0.001693      0.010771     -0.001468
      1.82281     -0.45849      4.84301        -0.000126      0.000112      0.000727
     -2.11212      1.00404     12.23492         0.002672     -0.006087     -0.004273
     -5.83500     -1.31837      7.22510         0.002113      0.000744      0.001675
     -1.66085      5.96682      7.20229         0.000012     -0.000885     -0.000360
      3.42798      1.19584      3.55220        -0.002175     -0.003481      0.000628
      3.75571      0.86751      6.55913        -0.000834     -0.000702      0.001211
      4.56770      3.37787      6.98254        -0.000103     -0.000911      0.001307
     -4.60531     -1.81757      8.16265        -0.004695     -0.005339     -0.000083
     -1.84811     -0.26502      8.21164         0.096327     -0.131330     -0.034152
     -1.84404     -0.32870     11.34848        -0.000465     -0.003405      0.012308
     -0.64080      5.02025      6.36263        -0.001053      0.002556     -0.000349
     -0.55494      1.95308      6.48741         0.013069      0.011290     -0.012196
     -0.51264      1.97708      3.32242         0.001255      0.000670     -0.003544
      0.73895     -1.95291      8.22894         0.054565     -0.051060      0.016873
      0.77401     -1.94861     11.43914         0.001143     -0.001249     -0.006155
      0.93668     -5.00445      8.33226        -0.000755      0.017189     -0.004668
      2.12959      0.28845      3.34159         0.001613      0.002242     -0.000529
      4.98307      1.87310      6.45833         0.000707      0.001593     -0.002927
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30230766 eV

  ML energy  without entropy=     -320.30230766  ML energy(sigma->0) =     -320.30230766

      MLFF:  cpu time      0.0200: real time      0.0307
     LOOP+:  cpu time      0.0200: real time      0.0307
 Finite differences progress:
  Degree of freedom:  44/126
  Displacement:        2/  2
  Total:              88/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


 Subroutine INISYM returns: Found  1 space group operations
 (whereof  1 operations are pure point group operations),
 and found     1 'primitive' translations

 
 KPOINTS: auto k-points                           

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    1    1    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.49413   -14.27541   -11.83282    -0.43534    -0.26139     0.08605
  in kB     -26.87125   -28.42703   -23.56303    -0.86690    -0.52050     0.17136
  external pressure =      -26.29 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.29 kB
  Total+kin.   -26.871     -28.427     -23.563      -0.867      -0.521       0.171
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925         0.001748      0.001220      0.000237
     -4.36816      2.20643      9.09076         0.000268     -0.000088     -0.000084
      0.76779     -1.50740      4.81293         0.001522      0.000463      0.003373
     -0.18013     -1.04183      5.12405         0.000121     -0.000099     -0.001116
      0.70327     -1.92676      3.79911        -0.001008     -0.000133      0.001200
      1.07692     -2.29111      5.51633         0.000292     -0.000085     -0.000550
     -1.09942      5.14300      4.81561        -0.000429     -0.000460      0.000194
     -4.19884     -3.35588      7.81085         0.000502     -0.000865      0.000165
     -3.33679     -0.84261      7.91664         0.001418     -0.000029     -0.005301
     -1.68333      0.12372      9.79044        -0.011328      0.013436      0.017379
     -1.72128      1.34011      2.46286         0.000697     -0.000742      0.000654
     -1.65897      1.06724      7.30586         0.004037     -0.010947     -0.004536
     -0.88638      1.80959      4.88979        -0.000295     -0.000603      0.000895
     -0.79453      3.51148      6.92430        -0.000828     -0.001633      0.000543
     -0.74456     -1.38999      7.81050        -0.011853     -0.022666     -0.090659
     -0.51108     -1.06699     11.91221        -0.000337     -0.000201      0.002539
     -4.57496      1.42801      9.90761        -0.000468      0.000989      0.000527
      0.76767     -3.51115      7.72611        -0.001240      0.003278     -0.005119
      0.88689      5.51608      6.58286        -0.002771     -0.001999      0.001206
      0.83902      1.15139      2.95212         0.000194      0.000363      0.000488
      0.90569     -1.86683      9.83541         0.016131     -0.006473      0.018556
      0.94654      1.48419      6.78482        -0.000866     -0.001196     -0.000699
      1.57805     -4.92788      9.81838        -0.000094     -0.000574     -0.000189
      1.91911     -1.13624      7.52886        -0.008567     -0.000207     -0.006869
      1.82281     -0.45849      4.84301        -0.001251     -0.001091      0.000474
     -2.11212      1.00404     12.23492        -0.001169      0.001528      0.003396
     -5.83500     -1.31837      7.22510         0.002067      0.000336      0.002945
     -1.66085      5.96682      7.20229        -0.001035      0.000137      0.000836
      3.42798      1.19584      3.55220        -0.000775     -0.000101      0.000188
      3.75571      0.86751      6.55913        -0.000733     -0.001350      0.000579
      4.56770      3.37787      6.98254        -0.000027     -0.003246      0.001897
     -4.60531     -1.81757      8.16265        -0.001414      0.001392     -0.001155
     -1.84811     -0.26502      8.21164        -0.036663      0.036897      0.045250
     -1.84404     -0.32870     11.34848         0.002847      0.002550     -0.011593
     -0.64080      5.02025      6.36263         0.002357      0.001767     -0.000840
     -0.55494      1.95308      6.48741         0.001193      0.003766     -0.001256
     -0.51264      1.97708      3.32242        -0.000146      0.000923     -0.001324
      0.73895     -1.95291      8.22894         0.044898     -0.018056      0.042967
      0.77401     -1.94861     11.43914         0.000363      0.001001     -0.012134
      0.93668     -5.00445      8.33226         0.001393     -0.000908     -0.000990
      2.12959      0.28845      3.34159         0.001165      0.000577     -0.001520
      4.98307      1.87310      6.45833         0.000086      0.003131     -0.000555
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30293976 eV

  ML energy  without entropy=     -320.30293976  ML energy(sigma->0) =     -320.30293976

      MLFF:  cpu time      0.0211: real time      0.0227
     LOOP+:  cpu time      0.0211: real time      0.0227
 Finite differences progress:
  Degree of freedom:  45/126
  Displacement:        1/  2
  Total:              89/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


 Subroutine INISYM returns: Found  1 space group operations
 (whereof  1 operations are pure point group operations),
 and found     1 'primitive' translations

 
 KPOINTS: auto k-points                           

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    1    1    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.73119   -14.37750   -11.96633    -0.27854    -0.32852     0.04305
  in kB     -27.34332   -28.63032   -23.82889    -0.55467    -0.65419     0.08573
  external pressure =      -26.60 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.60 kB
  Total+kin.   -27.343     -28.630     -23.829      -0.555      -0.654       0.086
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925        -0.001664     -0.000736     -0.000510
     -4.36816      2.20643      9.09076        -0.000141      0.000400      0.000462
      0.76779     -1.50740      4.81293        -0.000861     -0.000762     -0.003369
     -0.18013     -1.04183      5.12405         0.000045     -0.000052      0.001115
      0.70327     -1.92676      3.79911         0.001180      0.000042     -0.001210
      1.07692     -2.29111      5.51633        -0.000139      0.000061      0.000584
     -1.09942      5.14300      4.81561        -0.000036      0.000382     -0.000320
     -4.19884     -3.35588      7.81085        -0.000235      0.001105     -0.000091
     -3.33679     -0.84261      7.91664        -0.001760      0.000602      0.005558
     -1.68333      0.12372      9.79044         0.011392     -0.013226     -0.017225
     -1.72128      1.34011      2.46286        -0.000327      0.000812     -0.000874
     -1.65897      1.06724      7.30586        -0.003335      0.010511      0.004592
     -0.88638      1.80959      4.88979        -0.000283      0.001049     -0.000943
     -0.79453      3.51148      6.92430         0.000460      0.001720     -0.000487
     -0.74456     -1.38999      7.79050         0.011011      0.021814      0.091787
     -0.51108     -1.06699     11.91221         0.000163     -0.000178     -0.002485
     -4.57496      1.42801      9.90761         0.000897      0.000103      0.000730
      0.76767     -3.51115      7.72611         0.001748     -0.003282      0.004819
      0.88689      5.51608      6.58286         0.002631      0.001774     -0.001672
      0.83902      1.15139      2.95212        -0.000141     -0.000271      0.000225
      0.90569     -1.86683      9.83541        -0.016197      0.005989     -0.018379
      0.94654      1.48419      6.78482         0.001171      0.001846     -0.000294
      1.57805     -4.92788      9.81838         0.000135      0.000537      0.000149
      1.91911     -1.13624      7.52886         0.007615      0.000823      0.007053
      1.82281     -0.45849      4.84301         0.001832      0.000878     -0.000406
     -2.11212      1.00404     12.23492         0.001131     -0.001868     -0.003330
     -5.83500     -1.31837      7.22510        -0.002120     -0.000494     -0.003203
     -1.66085      5.96682      7.20229         0.001069      0.000193     -0.001012
      3.42798      1.19584      3.55220         0.000787      0.000400     -0.000159
      3.75571      0.86751      6.55913         0.000995      0.001017     -0.000358
      4.56770      3.37787      6.98254         0.000059      0.002973     -0.001814
     -4.60531     -1.81757      8.16265         0.000993     -0.001236      0.001096
     -1.84811     -0.26502      8.21164         0.036551     -0.037302     -0.045941
     -1.84404     -0.32870     11.34848        -0.002908     -0.002991      0.011523
     -0.64080      5.02025      6.36263        -0.002810     -0.001707      0.000629
     -0.55494      1.95308      6.48741        -0.001048     -0.003379      0.000780
     -0.51264      1.97708      3.32242         0.000219     -0.000568      0.001486
      0.73895     -1.95291      8.22894        -0.045528      0.017666     -0.043794
      0.77401     -1.94861     11.43914        -0.000663     -0.001509      0.012059
      0.93668     -5.00445      8.33226        -0.001137      0.000702      0.000934
      2.12959      0.28845      3.34159        -0.000949     -0.000392      0.001732
      4.98307      1.87310      6.45833         0.000198     -0.003444      0.000563
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30293514 eV

  ML energy  without entropy=     -320.30293514  ML energy(sigma->0) =     -320.30293514

      MLFF:  cpu time      0.0196: real time      0.0258
     LOOP+:  cpu time      0.0196: real time      0.0258
 Finite differences progress:
  Degree of freedom:  45/126
  Displacement:        2/  2
  Total:              90/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


 Subroutine INISYM returns: Found  1 space group operations
 (whereof  1 operations are pure point group operations),
 and found     1 'primitive' translations

 
 KPOINTS: auto k-points                           

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    1    1    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.63526   -14.30497   -11.90274    -0.36991    -0.16603    -0.15455
  in kB     -27.15228   -28.48589   -23.70226    -0.73660    -0.33062    -0.30776
  external pressure =      -26.45 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.45 kB
  Total+kin.   -27.152     -28.486     -23.702      -0.737      -0.331      -0.308
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925         0.000146     -0.000308      0.000615
     -4.36816      2.20643      9.09076        -0.000060      0.000425     -0.000026
      0.76779     -1.50740      4.81293        -0.000020     -0.000062      0.000347
     -0.18013     -1.04183      5.12405         0.000018     -0.000049      0.000026
      0.70327     -1.92676      3.79911         0.000068     -0.000146      0.000125
      1.07692     -2.29111      5.51633         0.000066     -0.000223      0.000203
     -1.09942      5.14300      4.81561         0.004626      0.000366      0.009770
     -4.19884     -3.35588      7.81085         0.003811     -0.004558      0.001869
     -3.33679     -0.84261      7.91664         0.007767      0.003025      0.003962
     -1.68333      0.12372      9.79044         0.003656     -0.006679      0.021939
     -1.72128      1.34011      2.46286         0.001843     -0.002330      0.000170
     -1.65897      1.06724      7.30586         0.000509     -0.000485      0.002441
     -0.88638      1.80959      4.88979         0.000068      0.000112      0.000936
     -0.79453      3.51148      6.92430         0.001822      0.003551      0.000221
     -0.74456     -1.38999      7.80050        -0.003413      0.001445     -0.000190
     -0.50108     -1.06699     11.91221        -0.430361      0.230589     -0.009725
     -4.57496      1.42801      9.90761         0.000979     -0.000073      0.001369
      0.76767     -3.51115      7.72611         0.001422     -0.006506     -0.003361
      0.88689      5.51608      6.58286         0.043606      0.007312      0.008346
      0.83902      1.15139      2.95212         0.001224     -0.000629      0.000396
      0.90569     -1.86683      9.83541         0.004885     -0.008732     -0.028064
      0.94654      1.48419      6.78482        -0.000182      0.001170     -0.000444
      1.57805     -4.92788      9.81838         0.000738     -0.003142     -0.005813
      1.91911     -1.13624      7.52886         0.000517      0.001349     -0.003019
      1.82281     -0.45849      4.84301         0.000848      0.000024     -0.000846
     -2.11212      1.00404     12.23492         0.015740     -0.025218     -0.008410
     -5.83500     -1.31837      7.22510         0.041263     -0.009338      0.010341
     -1.66085      5.96682      7.20229         0.004927     -0.000861     -0.001235
      3.42798      1.19584      3.55220         0.003453     -0.000419     -0.001624
      3.75571      0.86751      6.55913        -0.000959     -0.002649     -0.000734
      4.56770      3.37787      6.98254         0.003496     -0.022648     -0.002491
     -4.60531     -1.81757      8.16265        -0.017394      0.004524     -0.016853
     -1.84811     -0.26502      8.21164        -0.001045     -0.004439     -0.012068
     -1.84404     -0.32870     11.34848         0.169279     -0.077957      0.058287
     -0.64080      5.02025      6.36263        -0.017836     -0.007202     -0.004666
     -0.55494      1.95308      6.48741        -0.000020     -0.001955     -0.001687
     -0.51264      1.97708      3.32242        -0.001455      0.002911     -0.001293
      0.73895     -1.95291      8.22894         0.003248      0.000267      0.013598
      0.77401     -1.94861     11.43914         0.164468     -0.092723     -0.050391
      0.93668     -5.00445      8.33226        -0.007342      0.010456      0.011713
      2.12959      0.28845      3.34159        -0.002782      0.001211      0.001615
      4.98307      1.87310      6.45833        -0.001623      0.010596      0.004652
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30124033 eV

  ML energy  without entropy=     -320.30124033  ML energy(sigma->0) =     -320.30124033

      MLFF:  cpu time      0.0195: real time      0.0319
     LOOP+:  cpu time      0.0195: real time      0.0319
 Finite differences progress:
  Degree of freedom:  46/126
  Displacement:        1/  2
  Total:              91/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


 Subroutine INISYM returns: Found  1 space group operations
 (whereof  1 operations are pure point group operations),
 and found     1 'primitive' translations

 
 KPOINTS: auto k-points                           

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    1    1    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.57553   -14.33766   -11.89101    -0.35644    -0.42376     0.28544
  in kB     -27.03334   -28.55099   -23.67891    -0.70979    -0.84384     0.56841
  external pressure =      -26.42 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.42 kB
  Total+kin.   -27.033     -28.551     -23.679      -0.710      -0.844       0.568
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925        -0.000080      0.000734     -0.000816
     -4.36816      2.20643      9.09076         0.000192     -0.000138      0.000408
      0.76779     -1.50740      4.81293         0.000671     -0.000237     -0.000299
     -0.18013     -1.04183      5.12405         0.000134     -0.000072     -0.000011
      0.70327     -1.92676      3.79911         0.000098      0.000057     -0.000112
      1.07692     -2.29111      5.51633         0.000128      0.000170     -0.000177
     -1.09942      5.14300      4.81561        -0.005112     -0.000461     -0.009854
     -4.19884     -3.35588      7.81085        -0.003540      0.004755     -0.001790
     -3.33679     -0.84261      7.91664        -0.008171     -0.002460     -0.003705
     -1.68333      0.12372      9.79044        -0.003311      0.006605     -0.021883
     -1.72128      1.34011      2.46286        -0.001482      0.002400     -0.000391
     -1.65897      1.06724      7.30586         0.000174      0.000115     -0.002449
     -0.88638      1.80959      4.88979        -0.000643      0.000331     -0.001024
     -0.79453      3.51148      6.92430        -0.002188     -0.003444     -0.000163
     -0.74456     -1.38999      7.80050         0.002708     -0.002319      0.000310
     -0.52108     -1.06699     11.91221         0.431390     -0.230477      0.017509
     -4.57496      1.42801      9.90761        -0.000593      0.001212     -0.000142
      0.76767     -3.51115      7.72611        -0.000862      0.006392      0.003077
      0.88689      5.51608      6.58286        -0.044421     -0.007642     -0.008937
      0.83902      1.15139      2.95212        -0.001173      0.000719      0.000314
      0.90569     -1.86683      9.83541        -0.005361      0.008312      0.027950
      0.94654      1.48419      6.78482         0.000508     -0.000494     -0.000567
      1.57805     -4.92788      9.81838        -0.000691      0.003074      0.005787
      1.91911     -1.13624      7.52886        -0.001373     -0.000739      0.003158
      1.82281     -0.45849      4.84301        -0.000307     -0.000248      0.000883
     -2.11212      1.00404     12.23492        -0.015786      0.025077      0.008504
     -5.83500     -1.31837      7.22510        -0.040651      0.009087     -0.010490
     -1.66085      5.96682      7.20229        -0.004914      0.001193      0.001079
      3.42798      1.19584      3.55220        -0.003448      0.000708      0.001657
      3.75571      0.86751      6.55913         0.001233      0.002325      0.000956
      4.56770      3.37787      6.98254        -0.003558      0.022380      0.002575
     -4.60531     -1.81757      8.16265         0.017018     -0.004290      0.016763
     -1.84811     -0.26502      8.21164         0.000920      0.004113      0.012115
     -1.84404     -0.32870     11.34848        -0.177845      0.083575     -0.062796
     -0.64080      5.02025      6.36263         0.017461      0.007270      0.004407
     -0.55494      1.95308      6.48741         0.000096      0.002318      0.001295
     -0.51264      1.97708      3.32242         0.001528     -0.002503      0.001454
      0.73895     -1.95291      8.22894        -0.003937     -0.000568     -0.013730
      0.77401     -1.94861     11.43914        -0.157344      0.085654      0.047055
      0.93668     -5.00445      8.33226         0.007589     -0.010548     -0.011790
      2.12959      0.28845      3.34159         0.003040     -0.001032     -0.001443
      4.98307      1.87310      6.45833         0.001906     -0.010906     -0.004683
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30123807 eV

  ML energy  without entropy=     -320.30123807  ML energy(sigma->0) =     -320.30123807

      MLFF:  cpu time      0.0202: real time      0.0230
     LOOP+:  cpu time      0.0202: real time      0.0230
 Finite differences progress:
  Degree of freedom:  46/126
  Displacement:        2/  2
  Total:              92/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


 Subroutine INISYM returns: Found  1 space group operations
 (whereof  1 operations are pure point group operations),
 and found     1 'primitive' translations

 
 KPOINTS: auto k-points                           

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    1    1    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.62211   -14.35744   -11.88820    -0.34268    -0.37608     0.19349
  in kB     -27.12609   -28.59038   -23.67331    -0.68239    -0.74891     0.38531
  external pressure =      -26.46 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.46 kB
  Total+kin.   -27.126     -28.590     -23.673      -0.682      -0.749       0.385
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925        -0.000972     -0.000821     -0.000442
     -4.36816      2.20643      9.09076         0.000555      0.000137      0.000788
      0.76779     -1.50740      4.81293         0.000462     -0.000384     -0.000014
     -0.18013     -1.04183      5.12405         0.000054     -0.000085      0.000033
      0.70327     -1.92676      3.79911         0.000087     -0.000019     -0.000083
      1.07692     -2.29111      5.51633         0.000041     -0.000029     -0.000210
     -1.09942      5.14300      4.81561        -0.001093     -0.000285     -0.001490
     -4.19884     -3.35588      7.81085        -0.000977      0.000572     -0.000263
     -3.33679     -0.84261      7.91664        -0.003161     -0.001265     -0.001756
     -1.68333      0.12372      9.79044        -0.008578      0.000255     -0.020352
     -1.72128      1.34011      2.46286        -0.003322      0.003495     -0.000895
     -1.65897      1.06724      7.30586         0.000953      0.000796     -0.002212
     -0.88638      1.80959      4.88979        -0.000292      0.000627     -0.000405
     -0.79453      3.51148      6.92430        -0.000412     -0.000255      0.000020
     -0.74456     -1.38999      7.80050         0.001622     -0.002155      0.000055
     -0.51108     -1.05699     11.91221         0.229790     -0.194360      0.002448
     -4.57496      1.42801      9.90761        -0.000402      0.000949      0.000065
      0.76767     -3.51115      7.72611        -0.001332      0.005713      0.002183
      0.88689      5.51608      6.58286        -0.000801     -0.007345     -0.000537
      0.83902      1.15139      2.95212        -0.000576      0.000431      0.000398
      0.90569     -1.86683      9.83541        -0.007144     -0.002014      0.015409
      0.94654      1.48419      6.78482         0.000890      0.000891     -0.000441
      1.57805     -4.92788      9.81838        -0.001639      0.003140      0.007576
      1.91911     -1.13624      7.52886        -0.001014      0.000354      0.001834
      1.82281     -0.45849      4.84301         0.000182     -0.000072      0.000475
     -2.11212      1.00404     12.23492        -0.024319      0.021976      0.009736
     -5.83500     -1.31837      7.22510        -0.009658     -0.004652     -0.001967
     -1.66085      5.96682      7.20229        -0.000165     -0.000251     -0.000333
      3.42798      1.19584      3.55220        -0.004170      0.000112      0.001867
      3.75571      0.86751      6.55913         0.001964      0.003279      0.000854
      4.56770      3.37787      6.98254        -0.016279      0.030316      0.004351
     -4.60531     -1.81757      8.16265         0.005130      0.000399      0.003370
     -1.84811     -0.26502      8.21164        -0.000336      0.003482      0.009258
     -1.84404     -0.32870     11.34848        -0.081360      0.073652     -0.034347
     -0.64080      5.02025      6.36263         0.001178      0.000893      0.000389
     -0.55494      1.95308      6.48741        -0.001020     -0.000940      0.000468
     -0.51264      1.97708      3.32242         0.002143     -0.000726      0.001272
      0.73895     -1.95291      8.22894        -0.002182     -0.001182     -0.008707
      0.77401     -1.94861     11.43914        -0.087083      0.090089      0.031876
      0.93668     -5.00445      8.33226         0.008482     -0.009582     -0.013051
      2.12959      0.28845      3.34159         0.001701      0.000708     -0.000119
      4.98307      1.87310      6.45833         0.003055     -0.015847     -0.007097
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30241988 eV

  ML energy  without entropy=     -320.30241988  ML energy(sigma->0) =     -320.30241988

      MLFF:  cpu time      0.0215: real time      0.0219
     LOOP+:  cpu time      0.0215: real time      0.0219
 Finite differences progress:
  Degree of freedom:  47/126
  Displacement:        1/  2
  Total:              93/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


 Subroutine INISYM returns: Found  1 space group operations
 (whereof  1 operations are pure point group operations),
 and found     1 'primitive' translations

 
 KPOINTS: auto k-points                           

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    1    1    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.59479   -14.29698   -11.90818    -0.37352    -0.21305    -0.06481
  in kB     -27.07170   -28.46998   -23.71311    -0.74380    -0.42424    -0.12905
  external pressure =      -26.42 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.42 kB
  Total+kin.   -27.072     -28.470     -23.713      -0.744      -0.424      -0.129
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925         0.001058      0.001269      0.000239
     -4.36816      2.20643      9.09076        -0.000426      0.000163     -0.000411
      0.76779     -1.50740      4.81293         0.000187      0.000082      0.000064
     -0.18013     -1.04183      5.12405         0.000098     -0.000035     -0.000016
      0.70327     -1.92676      3.79911         0.000079     -0.000072      0.000093
      1.07692     -2.29111      5.51633         0.000154     -0.000022      0.000235
     -1.09942      5.14300      4.81561         0.000619      0.000201      0.001377
     -4.19884     -3.35588      7.81085         0.001234     -0.000333      0.000338
     -3.33679     -0.84261      7.91664         0.002727      0.001819      0.002013
     -1.68333      0.12372      9.79044         0.008760     -0.000392      0.020293
     -1.72128      1.34011      2.46286         0.003705     -0.003441      0.000682
     -1.65897      1.06724      7.30586        -0.000272     -0.001162      0.002197
     -0.88638      1.80959      4.88979        -0.000281     -0.000169      0.000320
     -0.79453      3.51148      6.92430         0.000053      0.000386      0.000030
     -0.74456     -1.38999      7.80050        -0.002322      0.001278      0.000078
     -0.51108     -1.07699     11.91221        -0.231165      0.195022     -0.000063
     -4.57496      1.42801      9.90761         0.000816      0.000164      0.001184
      0.76767     -3.51115      7.72611         0.001891     -0.005808     -0.002456
      0.88689      5.51608      6.58286         0.000820      0.007138      0.000098
      0.83902      1.15139      2.95212         0.000634     -0.000345      0.000311
      0.90569     -1.86683      9.83541         0.006788      0.001712     -0.015454
      0.94654      1.48419      6.78482        -0.000575     -0.000227     -0.000572
      1.57805     -4.92788      9.81838         0.001694     -0.003199     -0.007619
      1.91911     -1.13624      7.52886         0.000153      0.000249     -0.001696
      1.82281     -0.45849      4.84301         0.000359     -0.000156     -0.000444
     -2.11212      1.00404     12.23492         0.023955     -0.022024     -0.009564
     -5.83500     -1.31837      7.22510         0.009498      0.004587      0.001672
     -1.66085      5.96682      7.20229         0.000205      0.000572      0.000164
      3.42798      1.19584      3.55220         0.004157      0.000168     -0.001839
      3.75571      0.86751      6.55913        -0.001705     -0.003627     -0.000632
      4.56770      3.37787      6.98254         0.016610     -0.031118     -0.004262
     -4.60531     -1.81757      8.16265        -0.005422     -0.000200     -0.003398
     -1.84811     -0.26502      8.21164         0.000228     -0.003803     -0.009210
     -1.84404     -0.32870     11.34848         0.078679     -0.073887      0.033153
     -0.64080      5.02025      6.36263        -0.001687     -0.000877     -0.000621
     -0.55494      1.95308      6.48741         0.001099      0.001266     -0.000863
     -0.51264      1.97708      3.32242        -0.002098      0.001095     -0.001126
      0.73895     -1.95291      8.22894         0.001500      0.000887      0.008549
      0.77401     -1.94861     11.43914         0.090662     -0.091777     -0.033267
      0.93668     -5.00445      8.33226        -0.008240      0.009476      0.013007
      2.12959      0.28845      3.34159        -0.001453     -0.000495      0.000317
      4.98307      1.87310      6.45833        -0.002776      0.015634      0.007101
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30242022 eV

  ML energy  without entropy=     -320.30242022  ML energy(sigma->0) =     -320.30242022

      MLFF:  cpu time      0.0202: real time      0.0228
     LOOP+:  cpu time      0.0202: real time      0.0228
 Finite differences progress:
  Degree of freedom:  47/126
  Displacement:        2/  2
  Total:              94/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


 Subroutine INISYM returns: Found  1 space group operations
 (whereof  1 operations are pure point group operations),
 and found     1 'primitive' translations

 
 KPOINTS: auto k-points                           

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    1    1    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.78513   -14.38336   -11.99502    -0.24929    -0.28576     0.06153
  in kB     -27.45072   -28.64199   -23.88603    -0.49643    -0.56905     0.12254
  external pressure =      -26.66 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.66 kB
  Total+kin.   -27.451     -28.642     -23.886      -0.496      -0.569       0.123
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925         0.000719      0.001614     -0.001415
     -4.36816      2.20643      9.09076        -0.000234      0.000452      0.000229
      0.76779     -1.50740      4.81293         0.000360     -0.000028     -0.000691
     -0.18013     -1.04183      5.12405         0.000152     -0.000090      0.000248
      0.70327     -1.92676      3.79911         0.000086     -0.000035      0.000018
      1.07692     -2.29111      5.51633         0.000030     -0.000016     -0.000251
     -1.09942      5.14300      4.81561         0.001039      0.000063      0.000275
     -4.19884     -3.35588      7.81085         0.001027      0.000104      0.000340
     -3.33679     -0.84261      7.91664         0.003016      0.001798      0.001937
     -1.68333      0.12372      9.79044         0.013096     -0.008763      0.018341
     -1.72128      1.34011      2.46286         0.000039      0.000109      0.000193
     -1.65897      1.06724      7.30586         0.000020     -0.001905      0.003128
     -0.88638      1.80959      4.88979        -0.000197      0.000052      0.000348
     -0.79453      3.51148      6.92430        -0.000152      0.000035      0.000182
     -0.74456     -1.38999      7.80050        -0.000129      0.000176      0.002574
     -0.51108     -1.06699     11.92221        -0.013425      0.000901     -0.111297
     -4.57496      1.42801      9.90761         0.000616      0.000401      0.000479
      0.76767     -3.51115      7.72611        -0.000100      0.003715      0.002232
      0.88689      5.51608      6.58286         0.002677      0.000245     -0.005246
      0.83902      1.15139      2.95212         0.000086      0.000131      0.000641
      0.90569     -1.86683      9.83541        -0.015105      0.009902      0.020052
      0.94654      1.48419      6.78482        -0.000478     -0.000706     -0.000099
      1.57805     -4.92788      9.81838        -0.000411      0.000741     -0.000332
      1.91911     -1.13624      7.52886        -0.002024     -0.001254      0.003313
      1.82281     -0.45849      4.84301         0.000122     -0.000219      0.000473
     -2.11212      1.00404     12.23492        -0.006104      0.007060     -0.003762
     -5.83500     -1.31837      7.22510         0.008849     -0.001241     -0.004954
     -1.66085      5.96682      7.20229         0.000689     -0.000166     -0.000049
      3.42798      1.19584      3.55220        -0.000511      0.000767      0.000112
      3.75571      0.86751      6.55913        -0.000215     -0.000437      0.000366
      4.56770      3.37787      6.98254         0.001308     -0.004097     -0.004407
     -4.60531     -1.81757      8.16265        -0.005290     -0.000651     -0.001269
     -1.84811     -0.26502      8.21164        -0.002066     -0.003250     -0.011951
     -1.84404     -0.32870     11.34848         0.063116     -0.035374      0.057907
     -0.64080      5.02025      6.36263        -0.002696     -0.000877     -0.001078
     -0.55494      1.95308      6.48741         0.001148      0.001548     -0.001833
     -0.51264      1.97708      3.32242        -0.000061      0.000475     -0.000118
      0.73895     -1.95291      8.22894        -0.001308     -0.000975     -0.012629
      0.77401     -1.94861     11.43914        -0.050945      0.034985      0.049785
      0.93668     -5.00445      8.33226         0.002371     -0.004891     -0.001164
      2.12959      0.28845      3.34159         0.000368      0.000316      0.000123
      4.98307      1.87310      6.45833         0.000516     -0.000613     -0.000752
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30283817 eV

  ML energy  without entropy=     -320.30283817  ML energy(sigma->0) =     -320.30283817

      MLFF:  cpu time      0.0195: real time      0.0275
     LOOP+:  cpu time      0.0195: real time      0.0275
 Finite differences progress:
  Degree of freedom:  48/126
  Displacement:        1/  2
  Total:              95/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


 Subroutine INISYM returns: Found  1 space group operations
 (whereof  1 operations are pure point group operations),
 and found     1 'primitive' translations

 
 KPOINTS: auto k-points                           

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    1    1    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.43866   -14.26884   -11.80496    -0.46583    -0.30411     0.06766
  in kB     -26.76079   -28.41395   -23.50756    -0.92761    -0.60559     0.13473
  external pressure =      -26.23 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.23 kB
  Total+kin.   -26.761     -28.414     -23.508      -0.928      -0.606       0.135
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925        -0.000663     -0.001209      0.001222
     -4.36816      2.20643      9.09076         0.000361     -0.000151      0.000141
      0.76779     -1.50740      4.81293         0.000286     -0.000270      0.000742
     -0.18013     -1.04183      5.12405        -0.000004     -0.000030     -0.000239
      0.70327     -1.92676      3.79911         0.000080     -0.000057     -0.000008
      1.07692     -2.29111      5.51633         0.000167     -0.000039      0.000283
     -1.09942      5.14300      4.81561        -0.001513     -0.000149     -0.000395
     -4.19884     -3.35588      7.81085        -0.000791      0.000135     -0.000274
     -3.33679     -0.84261      7.91664        -0.003459     -0.001250     -0.001680
     -1.68333      0.12372      9.79044        -0.013085      0.008907     -0.018546
     -1.72128      1.34011      2.46286         0.000316     -0.000024     -0.000417
     -1.65897      1.06724      7.30586         0.000669      0.001548     -0.003153
     -0.88638      1.80959      4.88979        -0.000374      0.000404     -0.000438
     -0.79453      3.51148      6.92430        -0.000206      0.000093     -0.000133
     -0.74456     -1.38999      7.80050        -0.000566     -0.001061     -0.002450
     -0.51108     -1.06699     11.90221         0.013795     -0.001618      0.110181
     -4.57496      1.42801      9.90761        -0.000189      0.000713      0.000782
      0.76767     -3.51115      7.72611         0.000666     -0.003838     -0.002512
      0.88689      5.51608      6.58286        -0.002759     -0.000466      0.004797
      0.83902      1.15139      2.95212        -0.000031     -0.000041      0.000070
      0.90569     -1.86683      9.83541         0.014991     -0.010448     -0.020305
      0.94654      1.48419      6.78482         0.000802      0.001384     -0.000913
      1.57805     -4.92788      9.81838         0.000452     -0.000793      0.000309
      1.91911     -1.13624      7.52886         0.001173      0.001867     -0.003189
      1.82281     -0.45849      4.84301         0.000423     -0.000002     -0.000450
     -2.11212      1.00404     12.23492         0.006132     -0.007444      0.003772
     -5.83500     -1.31837      7.22510        -0.008978      0.001126      0.004621
     -1.66085      5.96682      7.20229        -0.000647      0.000490     -0.000116
      3.42798      1.19584      3.55220         0.000530     -0.000487     -0.000096
      3.75571      0.86751      6.55913         0.000493      0.000126     -0.000148
      4.56770      3.37787      6.98254        -0.001309      0.003873      0.004493
     -4.60531     -1.81757      8.16265         0.005042      0.000863      0.001273
     -1.84811     -0.26502      8.21164         0.001974      0.002950      0.012030
     -1.84404     -0.32870     11.34848        -0.064045      0.035415     -0.057306
     -0.64080      5.02025      6.36263         0.002173      0.000894      0.000852
     -0.55494      1.95308      6.48741        -0.001096     -0.001240      0.001446
     -0.51264      1.97708      3.32242         0.000145     -0.000112      0.000285
      0.73895     -1.95291      8.22894         0.000620      0.000701      0.012497
      0.77401     -1.94861     11.43914         0.050943     -0.035694     -0.048968
      0.93668     -5.00445      8.33226        -0.002163      0.004841      0.001141
      2.12959      0.28845      3.34159        -0.000140     -0.000114      0.000073
      4.98307      1.87310      6.45833        -0.000216      0.000209      0.000725
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30284154 eV

  ML energy  without entropy=     -320.30284154  ML energy(sigma->0) =     -320.30284154

      MLFF:  cpu time      0.0260: real time      0.0315
     LOOP+:  cpu time      0.0259: real time      0.0315
 Finite differences progress:
  Degree of freedom:  48/126
  Displacement:        2/  2
  Total:              96/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


 Subroutine INISYM returns: Found  1 space group operations
 (whereof  1 operations are pure point group operations),
 and found     1 'primitive' translations

 
 KPOINTS: auto k-points                           

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    1    1    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.60015   -14.20990   -11.78118    -0.33842    -0.41378     0.03618
  in kB     -27.08237   -28.29658   -23.46020    -0.67391    -0.82396     0.07204
  external pressure =      -26.28 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.28 kB
  Total+kin.   -27.082     -28.297     -23.460      -0.674      -0.824       0.072
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925         0.000072      0.000169      0.000378
     -4.36816      2.20643      9.09076         0.036845      0.149596     -0.153296
      0.76779     -1.50740      4.81293         0.000082      0.000705      0.000207
     -0.18013     -1.04183      5.12405         0.000262     -0.000304     -0.000390
      0.70327     -1.92676      3.79911        -0.000227      0.000296      0.000067
      1.07692     -2.29111      5.51633         0.000728      0.000277      0.000249
     -1.09942      5.14300      4.81561        -0.000807     -0.000717     -0.000446
     -4.19884     -3.35588      7.81085         0.000115     -0.000183     -0.000151
     -3.33679     -0.84261      7.91664        -0.000078     -0.001197     -0.000536
     -1.68333      0.12372      9.79044         0.001984     -0.001697     -0.000389
     -1.72128      1.34011      2.46286         0.000265     -0.000078     -0.000053
     -1.65897      1.06724      7.30586         0.001078     -0.000202     -0.000234
     -0.88638      1.80959      4.88979        -0.000128      0.000187     -0.000373
     -0.79453      3.51148      6.92430        -0.000547      0.000030     -0.000113
     -0.74456     -1.38999      7.80050         0.000429     -0.000877     -0.000628
     -0.51108     -1.06699     11.91221         0.000703     -0.000805      0.000434
     -4.56496      1.42801      9.90761        -0.042350     -0.146143      0.155097
      0.76767     -3.51115      7.72611         0.000476      0.000165     -0.000234
      0.88689      5.51608      6.58286        -0.000841     -0.000600     -0.000168
      0.83902      1.15139      2.95212         0.000083      0.000234     -0.000307
      0.90569     -1.86683      9.83541         0.000305     -0.000352      0.000054
      0.94654      1.48419      6.78482         0.000510      0.000342     -0.000698
      1.57805     -4.92788      9.81838        -0.000115      0.000095      0.000403
      1.91911     -1.13624      7.52886        -0.000101      0.000389      0.000058
      1.82281     -0.45849      4.84301         0.000273     -0.000103      0.000041
     -2.11212      1.00404     12.23492         0.000023      0.000009      0.000780
     -5.83500     -1.31837      7.22510         0.000227      0.000374     -0.000019
     -1.66085      5.96682      7.20229        -0.000837     -0.000060      0.000106
      3.42798      1.19584      3.55220        -0.000549      0.000148      0.000152
      3.75571      0.86751      6.55913         0.000031     -0.000215      0.000133
      4.56770      3.37787      6.98254         0.000170     -0.000282      0.000098
     -4.60531     -1.81757      8.16265         0.001142      0.001305      0.000055
     -1.84811     -0.26502      8.21164         0.000830     -0.000656      0.001956
     -1.84404     -0.32870     11.34848         0.000639      0.000655     -0.001450
     -0.64080      5.02025      6.36263         0.001589      0.000857     -0.000245
     -0.55494      1.95308      6.48741        -0.000848     -0.000601      0.000838
     -0.51264      1.97708      3.32242        -0.000425      0.000361      0.000412
      0.73895     -1.95291      8.22894        -0.001765     -0.000445     -0.000665
      0.77401     -1.94861     11.43914        -0.001474      0.000603      0.000192
      0.93668     -5.00445      8.33226         0.001066     -0.000921     -0.001839
      2.12959      0.28845      3.34159         0.000896     -0.000189      0.000959
      4.98307      1.87310      6.45833         0.000266     -0.000171     -0.000434
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30317861 eV

  ML energy  without entropy=     -320.30317861  ML energy(sigma->0) =     -320.30317861

      MLFF:  cpu time      0.0197: real time      0.0291
     LOOP+:  cpu time      0.0197: real time      0.0291
 Finite differences progress:
  Degree of freedom:  49/126
  Displacement:        1/  2
  Total:              97/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


 Subroutine INISYM returns: Found  1 space group operations
 (whereof  1 operations are pure point group operations),
 and found     1 'primitive' translations

 
 KPOINTS: auto k-points                           

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    1    1    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.62774   -14.44747   -12.02114    -0.37944    -0.17193     0.09726
  in kB     -27.13730   -28.76967   -23.93804    -0.75560    -0.34236     0.19367
  external pressure =      -26.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.62 kB
  Total+kin.   -27.137     -28.770     -23.938      -0.756      -0.342       0.194
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925        -0.000006      0.000255     -0.000575
     -4.36816      2.20643      9.09076        -0.041843     -0.154320      0.158738
      0.76779     -1.50740      4.81293         0.000549     -0.001049     -0.000159
     -0.18013     -1.04183      5.12405        -0.000111      0.000170      0.000401
      0.70327     -1.92676      3.79911         0.000411     -0.000353     -0.000045
      1.07692     -2.29111      5.51633        -0.000540     -0.000345     -0.000229
     -1.09942      5.14300      4.81561         0.000318      0.000653      0.000342
     -4.19884     -3.35588      7.81085         0.000131      0.000398      0.000222
     -3.33679     -0.84261      7.91664        -0.000336      0.001768      0.000785
     -1.68333      0.12372      9.79044        -0.001743      0.001615      0.000371
     -1.72128      1.34011      2.46286         0.000111      0.000147     -0.000166
     -1.65897      1.06724      7.30586        -0.000466     -0.000124      0.000251
     -0.88638      1.80959      4.88979        -0.000443      0.000263      0.000287
     -0.79453      3.51148      6.92430         0.000172      0.000077      0.000174
     -0.74456     -1.38999      7.80050        -0.001129     -0.000017      0.000737
     -0.51108     -1.06699     11.91221        -0.000869      0.000413     -0.000370
     -4.58496      1.42801      9.90761         0.047963      0.152253     -0.158896
      0.76767     -3.51115      7.72611         0.000074     -0.000263     -0.000067
      0.88689      5.51608      6.58286         0.000700      0.000388     -0.000301
      0.83902      1.15139      2.95212        -0.000015     -0.000149      0.001007
      0.90569     -1.86683      9.83541        -0.000678     -0.000045     -0.000095
      0.94654      1.48419      6.78482        -0.000189      0.000331     -0.000316
      1.57805     -4.92788      9.81838         0.000161     -0.000140     -0.000415
      1.91911     -1.13624      7.52886        -0.000752      0.000220      0.000064
      1.82281     -0.45849      4.84301         0.000265     -0.000129     -0.000011
     -2.11212      1.00404     12.23492        -0.000040     -0.000374     -0.000700
     -5.83500     -1.31837      7.22510        -0.000297     -0.000525     -0.000245
     -1.66085      5.96682      7.20229         0.000854      0.000393     -0.000274
      3.42798      1.19584      3.55220         0.000548      0.000127     -0.000146
      3.75571      0.86751      6.55913         0.000235     -0.000114      0.000084
      4.56770      3.37787      6.98254        -0.000147      0.000012     -0.000003
     -4.60531     -1.81757      8.16265        -0.001439     -0.001066     -0.000108
     -1.84811     -0.26502      8.21164        -0.000925      0.000362     -0.001828
     -1.84404     -0.32870     11.34848        -0.000726     -0.001057      0.001274
     -0.64080      5.02025      6.36263        -0.002023     -0.000828      0.000017
     -0.55494      1.95308      6.48741         0.000928      0.000931     -0.001232
     -0.51264      1.97708      3.32242         0.000478      0.000022     -0.000241
      0.73895     -1.95291      8.22894         0.001098      0.000167      0.000578
      0.77401     -1.94861     11.43914         0.001180     -0.001116     -0.000305
      0.93668     -5.00445      8.33226        -0.000811      0.000809      0.001731
      2.12959      0.28845      3.34159        -0.000669      0.000396     -0.000754
      4.98307      1.87310      6.45833         0.000024     -0.000157      0.000419
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30315704 eV

  ML energy  without entropy=     -320.30315704  ML energy(sigma->0) =     -320.30315704

      MLFF:  cpu time      0.0202: real time      0.0235
     LOOP+:  cpu time      0.0202: real time      0.0235
 Finite differences progress:
  Degree of freedom:  49/126
  Displacement:        2/  2
  Total:              98/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


 Subroutine INISYM returns: Found  1 space group operations
 (whereof  1 operations are pure point group operations),
 and found     1 'primitive' translations

 
 KPOINTS: auto k-points                           

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    1    1    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.56694   -13.88328   -11.40433    -0.25033    -0.76176    -0.06703
  in kB     -27.01624   -27.64618   -22.70977    -0.49849    -1.51691    -0.13348
  external pressure =      -25.79 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -25.79 kB
  Total+kin.   -27.016     -27.646     -22.710      -0.498      -1.517      -0.133
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925         0.000186      0.000309      0.000360
     -4.36816      2.20643      9.09076         0.147155      0.581018     -0.601440
      0.76779     -1.50740      4.81293         0.000477      0.002046      0.000580
     -0.18013     -1.04183      5.12405        -0.000027     -0.001917     -0.001102
      0.70327     -1.92676      3.79911        -0.000570     -0.000749     -0.000121
      1.07692     -2.29111      5.51633         0.000730      0.000914      0.000178
     -1.09942      5.14300      4.81561        -0.001065      0.001878     -0.000079
     -4.19884     -3.35588      7.81085         0.000421      0.001318      0.000652
     -3.33679     -0.84261      7.91664        -0.001005     -0.000683      0.001238
     -1.68333      0.12372      9.79044        -0.000865      0.000210      0.000746
     -1.72128      1.34011      2.46286         0.000265      0.000233      0.000093
     -1.65897      1.06724      7.30586         0.004806     -0.002992     -0.001980
     -0.88638      1.80959      4.88979        -0.000121      0.000860     -0.000082
     -0.79453      3.51148      6.92430        -0.000230      0.001367     -0.000558
     -0.74456     -1.38999      7.80050        -0.001066     -0.000196      0.000486
     -0.51108     -1.06699     11.91221        -0.000726      0.000208     -0.000129
     -4.57496      1.43801      9.90761        -0.152282     -0.577257      0.605415
      0.76767     -3.51115      7.72611         0.000047     -0.000460     -0.000676
      0.88689      5.51608      6.58286        -0.000512     -0.000257     -0.000454
      0.83902      1.15139      2.95212         0.000560     -0.000017      0.000046
      0.90569     -1.86683      9.83541        -0.000221     -0.000040      0.000108
      0.94654      1.48419      6.78482        -0.000297      0.000584     -0.000481
      1.57805     -4.92788      9.81838        -0.000118     -0.000210     -0.000235
      1.91911     -1.13624      7.52886        -0.000626      0.000452      0.000343
      1.82281     -0.45849      4.84301         0.000573     -0.000130     -0.000316
     -2.11212      1.00404     12.23492        -0.000797     -0.000537     -0.001029
     -5.83500     -1.31837      7.22510         0.001134      0.000737      0.000960
     -1.66085      5.96682      7.20229         0.000574      0.000492     -0.001563
      3.42798      1.19584      3.55220        -0.000187     -0.000407     -0.000762
      3.75571      0.86751      6.55913         0.000130     -0.000364     -0.000066
      4.56770      3.37787      6.98254         0.000254      0.000326      0.000239
     -4.60531     -1.81757      8.16265        -0.000735     -0.000144     -0.002944
     -1.84811     -0.26502      8.21164         0.004871     -0.001725     -0.003159
     -1.84404     -0.32870     11.34848         0.001537      0.000211      0.001259
     -0.64080      5.02025      6.36263        -0.000528     -0.002358      0.002903
     -0.55494      1.95308      6.48741        -0.000506     -0.000912     -0.000133
     -0.51264      1.97708      3.32242        -0.000507     -0.001300      0.000121
      0.73895     -1.95291      8.22894         0.000145     -0.001480     -0.001351
      0.77401     -1.94861     11.43914        -0.000444     -0.001025     -0.000934
      0.93668     -5.00445      8.33226         0.000559      0.001310      0.001495
      2.12959      0.28845      3.34159        -0.000907      0.000950      0.002258
      4.98307      1.87310      6.45833        -0.000082     -0.000264      0.000117
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30051719 eV

  ML energy  without entropy=     -320.30051719  ML energy(sigma->0) =     -320.30051719

      MLFF:  cpu time      0.0197: real time      0.0292
     LOOP+:  cpu time      0.0197: real time      0.0292
 Finite differences progress:
  Degree of freedom:  50/126
  Displacement:        1/  2
  Total:              99/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


 Subroutine INISYM returns: Found  1 space group operations
 (whereof  1 operations are pure point group operations),
 and found     1 'primitive' translations

 
 KPOINTS: auto k-points                           

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    1    1    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.65883   -14.77691   -12.37591    -0.46212     0.16445     0.19043
  in kB     -27.19921   -29.42567   -24.64449    -0.92023     0.32747     0.37920
  external pressure =      -27.09 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.09 kB
  Total+kin.   -27.199     -29.426     -24.644      -0.920       0.327       0.379
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925        -0.000119      0.000121     -0.000557
     -4.36816      2.20643      9.09076        -0.140630     -0.571102      0.577186
      0.76779     -1.50740      4.81293         0.000128     -0.002459     -0.000576
     -0.18013     -1.04183      5.12405         0.000175      0.001594      0.001043
      0.70327     -1.92676      3.79911         0.000855      0.000898      0.000141
      1.07692     -2.29111      5.51633        -0.000526     -0.001009     -0.000139
     -1.09942      5.14300      4.81561         0.000639     -0.001863     -0.000014
     -4.19884     -3.35588      7.81085        -0.000144     -0.001133     -0.000623
     -3.33679     -0.84261      7.91664         0.000714      0.001083     -0.001075
     -1.68333      0.12372      9.79044         0.001213     -0.000329     -0.000769
     -1.72128      1.34011      2.46286         0.000119     -0.000190     -0.000311
     -1.65897      1.06724      7.30586        -0.004062      0.002604      0.001901
     -0.88638      1.80959      4.88979        -0.000461     -0.000421      0.000009
     -0.79453      3.51148      6.92430        -0.000232     -0.001316      0.000694
     -0.74456     -1.38999      7.80050         0.000366     -0.000710     -0.000400
     -0.51108     -1.06699     11.91221         0.000560     -0.000577      0.000183
     -4.57496      1.41801      9.90761         0.146133      0.568809     -0.578820
      0.76767     -3.51115      7.72611         0.000491      0.000358      0.000227
      0.88689      5.51608      6.58286         0.000363      0.000053     -0.000024
      0.83902      1.15139      2.95212        -0.000522      0.000091      0.000675
      0.90569     -1.86683      9.83541        -0.000151     -0.000343     -0.000152
      0.94654      1.48419      6.78482         0.000603      0.000069     -0.000531
      1.57805     -4.92788      9.81838         0.000178      0.000166      0.000203
      1.91911     -1.13624      7.52886        -0.000231      0.000140     -0.000226
      1.82281     -0.45849      4.84301        -0.000047     -0.000140      0.000336
     -2.11212      1.00404     12.23492         0.000804      0.000214      0.001076
     -5.83500     -1.31837      7.22510        -0.001183     -0.000817     -0.001234
     -1.66085      5.96682      7.20229        -0.000571     -0.000194      0.001426
      3.42798      1.19584      3.55220         0.000187      0.000688      0.000802
      3.75571      0.86751      6.55913         0.000142      0.000026      0.000284
      4.56770      3.37787      6.98254        -0.000221     -0.000583     -0.000136
     -4.60531     -1.81757      8.16265         0.000427      0.000478      0.002991
     -1.84811     -0.26502      8.21164        -0.005012      0.001356      0.003287
     -1.84404     -0.32870     11.34848        -0.001765     -0.000558     -0.001494
     -0.64080      5.02025      6.36263         0.000103      0.002525     -0.003256
     -0.55494      1.95308      6.48741         0.000578      0.001267     -0.000262
     -0.51264      1.97708      3.32242         0.000564      0.001708      0.000061
      0.73895     -1.95291      8.22894        -0.000811      0.001211      0.001264
      0.77401     -1.94861     11.43914         0.000163      0.000491      0.000832
      0.93668     -5.00445      8.33226        -0.000384     -0.001441     -0.001732
      2.12959      0.28845      3.34159         0.001207     -0.000703     -0.002163
      4.98307      1.87310      6.45833         0.000363     -0.000064     -0.000127
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30053800 eV

  ML energy  without entropy=     -320.30053800  ML energy(sigma->0) =     -320.30053800

      MLFF:  cpu time      0.0195: real time      0.0311
     LOOP+:  cpu time      0.0195: real time      0.0311
 Finite differences progress:
  Degree of freedom:  50/126
  Displacement:        2/  2
  Total:             100/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


 Subroutine INISYM returns: Found  1 space group operations
 (whereof  1 operations are pure point group operations),
 and found     1 'primitive' translations

 
 KPOINTS: auto k-points                           

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    1    1    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.65623   -14.78949   -12.40134    -0.45813     0.17485     0.20026
  in kB     -27.19405   -29.45074   -24.69514    -0.91229     0.34819     0.39878
  external pressure =      -27.11 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.11 kB
  Total+kin.   -27.194     -29.451     -24.695      -0.912       0.348       0.399
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925         0.000149      0.000123     -0.001674
     -4.36816      2.20643      9.09076        -0.146744     -0.583801      0.610464
      0.76779     -1.50740      4.81293         0.000316     -0.002147     -0.000591
     -0.18013     -1.04183      5.12405         0.000144      0.000839      0.000468
      0.70327     -1.92676      3.79911         0.000473      0.000747     -0.000183
      1.07692     -2.29111      5.51633        -0.000049     -0.000236      0.000660
     -1.09942      5.14300      4.81561        -0.000440     -0.000673     -0.000613
     -4.19884     -3.35588      7.81085        -0.000010      0.000570      0.000024
     -3.33679     -0.84261      7.91664        -0.000509      0.002755      0.000189
     -1.68333      0.12372      9.79044        -0.000570      0.000854     -0.000984
     -1.72128      1.34011      2.46286         0.000127      0.000135     -0.000166
     -1.65897      1.06724      7.30586        -0.003484      0.001917      0.001843
     -0.88638      1.80959      4.88979        -0.000781      0.000359      0.000283
     -0.79453      3.51148      6.92430        -0.000207     -0.000747     -0.000082
     -0.74456     -1.38999      7.80050        -0.000952     -0.000183     -0.000047
     -0.51108     -1.06699     11.91221         0.000676     -0.000740     -0.000125
     -4.57496      1.42801      9.91761         0.153468      0.579072     -0.613697
      0.76767     -3.51115      7.72611         0.000865      0.001807      0.001273
      0.88689      5.51608      6.58286         0.000348     -0.000763     -0.000786
      0.83902      1.15139      2.95212        -0.001103      0.000356      0.001304
      0.90569     -1.86683      9.83541        -0.000212     -0.000068      0.000024
      0.94654      1.48419      6.78482         0.000018      0.000409     -0.000118
      1.57805     -4.92788      9.81838         0.000219      0.000181      0.001127
      1.91911     -1.13624      7.52886        -0.000487      0.000375     -0.000121
      1.82281     -0.45849      4.84301        -0.000834     -0.001489      0.000530
     -2.11212      1.00404     12.23492         0.000946     -0.000742      0.000488
     -5.83500     -1.31837      7.22510        -0.000444     -0.001176     -0.001028
     -1.66085      5.96682      7.20229        -0.000317     -0.001145      0.000729
      3.42798      1.19584      3.55220         0.000030     -0.000049      0.001549
      3.75571      0.86751      6.55913         0.000209     -0.000073      0.000781
      4.56770      3.37787      6.98254         0.000106      0.000150      0.000271
     -4.60531     -1.81757      8.16265        -0.000642     -0.000121      0.001611
     -1.84811     -0.26502      8.21164        -0.002434      0.002001      0.002610
     -1.84404     -0.32870     11.34848        -0.001448      0.000869      0.001399
     -0.64080      5.02025      6.36263         0.000470      0.002051      0.000685
     -0.55494      1.95308      6.48741         0.001480      0.001011     -0.001404
     -0.51264      1.97708      3.32242         0.001407     -0.000805     -0.000170
      0.73895     -1.95291      8.22894        -0.000064     -0.001612      0.000326
      0.77401     -1.94861     11.43914        -0.001665     -0.000393     -0.000656
      0.93668     -5.00445      8.33226        -0.000992     -0.001362     -0.001567
      2.12959      0.28845      3.34159         0.002453      0.002035     -0.003111
      4.98307      1.87310      6.45833         0.000486     -0.000287     -0.001515
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30031573 eV

  ML energy  without entropy=     -320.30031573  ML energy(sigma->0) =     -320.30031573

      MLFF:  cpu time      0.0195: real time      0.0272
     LOOP+:  cpu time      0.0195: real time      0.0272
 Finite differences progress:
  Degree of freedom:  51/126
  Displacement:        1/  2
  Total:             101/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


 Subroutine INISYM returns: Found  1 space group operations
 (whereof  1 operations are pure point group operations),
 and found     1 'primitive' translations

 
 KPOINTS: auto k-points                           

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    1    1    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.56945   -13.84584   -11.40082    -0.25072    -0.77464    -0.07438
  in kB     -27.02124   -27.57161   -22.70278    -0.49926    -1.54256    -0.14811
  external pressure =      -25.77 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -25.77 kB
  Total+kin.   -27.021     -27.572     -22.703      -0.499      -1.543      -0.148
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925        -0.000079      0.000312      0.001473
     -4.36816      2.20643      9.09076         0.154225      0.611521     -0.623363
      0.76779     -1.50740      4.81293         0.000294      0.001732      0.000623
     -0.18013     -1.04183      5.12405         0.000012     -0.001210     -0.000515
      0.70327     -1.92676      3.79911        -0.000224     -0.000690      0.000257
      1.07692     -2.29111      5.51633         0.000249      0.000193     -0.000626
     -1.09942      5.14300      4.81561        -0.000070      0.000493      0.000530
     -4.19884     -3.35588      7.81085         0.000267     -0.000336      0.000039
     -3.33679     -0.84261      7.91664         0.000235     -0.002333     -0.000131
     -1.68333      0.12372      9.79044         0.000997     -0.000980      0.000943
     -1.72128      1.34011      2.46286         0.000265     -0.000088     -0.000048
     -1.65897      1.06724      7.30586         0.004157     -0.002324     -0.001871
     -0.88638      1.80959      4.88979         0.000200      0.000073     -0.000359
     -0.79453      3.51148      6.92430        -0.000260      0.000822      0.000198
     -0.74456     -1.38999      7.80050         0.000226     -0.000689      0.000156
     -0.51108     -1.06699     11.91221        -0.000835      0.000379      0.000178
     -4.57496      1.42801      9.89761        -0.160543     -0.605159      0.628861
      0.76767     -3.51115      7.72611        -0.000307     -0.001877     -0.001669
      0.88689      5.51608      6.58286        -0.000515      0.000573      0.000304
      0.83902      1.15139      2.95212         0.001143     -0.000294     -0.000574
      0.90569     -1.86683      9.83541        -0.000160     -0.000318     -0.000079
      0.94654      1.48419      6.78482         0.000279      0.000250     -0.000891
      1.57805     -4.92788      9.81838        -0.000143     -0.000220     -0.001132
      1.91911     -1.13624      7.52886        -0.000369      0.000213      0.000237
      1.82281     -0.45849      4.84301         0.001336      0.001200     -0.000497
     -2.11212      1.00404     12.23492        -0.000986      0.000391     -0.000490
     -5.83500     -1.31837      7.22510         0.000412      0.001098      0.000776
     -1.66085      5.96682      7.20229         0.000350      0.001478     -0.000903
      3.42798      1.19584      3.55220        -0.000037      0.000286     -0.001603
      3.75571      0.86751      6.55913         0.000063     -0.000264     -0.000563
      4.56770      3.37787      6.98254        -0.000075     -0.000405     -0.000161
     -4.60531     -1.81757      8.16265         0.000344      0.000486     -0.001579
     -1.84811     -0.26502      8.21164         0.002362     -0.002391     -0.002486
     -1.84404     -0.32870     11.34848         0.001202     -0.001181     -0.001598
     -0.64080      5.02025      6.36263        -0.000877     -0.001855     -0.000978
     -0.55494      1.95308      6.48741        -0.001391     -0.000669      0.001003
     -0.51264      1.97708      3.32242        -0.001346      0.001186      0.000350
      0.73895     -1.95291      8.22894        -0.000596      0.001298     -0.000419
      0.77401     -1.94861     11.43914         0.001370     -0.000149      0.000542
      0.93668     -5.00445      8.33226         0.001170      0.001245      0.001367
      2.12959      0.28845      3.34159        -0.002142     -0.001758      0.003219
      4.98307      1.87310      6.45833        -0.000204     -0.000038      0.001477
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30025677 eV

  ML energy  without entropy=     -320.30025677  ML energy(sigma->0) =     -320.30025677

      MLFF:  cpu time      0.0194: real time      0.0431
     LOOP+:  cpu time      0.0194: real time      0.0431
 Finite differences progress:
  Degree of freedom:  51/126
  Displacement:        2/  2
  Total:             102/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


 Subroutine INISYM returns: Found  1 space group operations
 (whereof  1 operations are pure point group operations),
 and found     1 'primitive' translations

 
 KPOINTS: auto k-points                           

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    1    1    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.61387   -14.29672   -11.87837    -0.35168    -0.31579     0.07891
  in kB     -27.10970   -28.46947   -23.65373    -0.70031    -0.62885     0.15715
  external pressure =      -26.41 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.41 kB
  Total+kin.   -27.110     -28.469     -23.654      -0.700      -0.629       0.157
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925         0.000333     -0.003738      0.004196
     -4.36816      2.20643      9.09076         0.000144      0.000665     -0.000298
      0.76779     -1.50740      4.81293        -0.000502     -0.000407      0.000262
     -0.18013     -1.04183      5.12405         0.000299      0.000036     -0.000443
      0.70327     -1.92676      3.79911         0.000099      0.000002      0.000092
      1.07692     -2.29111      5.51633         0.000673     -0.000461      0.000331
     -1.09942      5.14300      4.81561         0.000139      0.000220     -0.000088
     -4.19884     -3.35588      7.81085         0.001364      0.000137     -0.000070
     -3.33679     -0.84261      7.91664         0.001883      0.000300     -0.000014
     -1.68333      0.12372      9.79044         0.000799     -0.001554     -0.004177
     -1.72128      1.34011      2.46286         0.001399     -0.000105      0.001486
     -1.65897      1.06724      7.30586         0.000875     -0.003073      0.000851
     -0.88638      1.80959      4.88979         0.000282      0.000036     -0.000177
     -0.79453      3.51148      6.92430        -0.000190      0.000118     -0.000021
     -0.74456     -1.38999      7.80050         0.007896     -0.021368     -0.001445
     -0.51108     -1.06699     11.91221         0.001054     -0.001796     -0.000362
     -4.57496      1.42801      9.90761         0.000413      0.000328      0.001220
      0.77767     -3.51115      7.72611        -0.053660      0.033047     -0.011787
      0.88689      5.51608      6.58286        -0.001428     -0.001793     -0.000917
      0.83902      1.15139      2.95212         0.001778      0.000079      0.000324
      0.90569     -1.86683      9.83541        -0.006261      0.000026      0.001092
      0.94654      1.48419      6.78482        -0.000792      0.001791     -0.001214
      1.57805     -4.92788      9.81838        -0.005371     -0.006168      0.011969
      1.91911     -1.13624      7.52886        -0.003287      0.015547     -0.002873
      1.82281     -0.45849      4.84301         0.001147      0.001446     -0.002802
     -2.11212      1.00404     12.23492        -0.000958     -0.014961     -0.004676
     -5.83500     -1.31837      7.22510         0.000657     -0.000222      0.000209
     -1.66085      5.96682      7.20229         0.000154      0.001892      0.000956
      3.42798      1.19584      3.55220         0.004597      0.017415     -0.003580
      3.75571      0.86751      6.55913        -0.000188      0.000413     -0.000230
      4.56770      3.37787      6.98254        -0.000580      0.000460      0.000747
     -4.60531     -1.81757      8.16265        -0.002380     -0.000180      0.000025
     -1.84811     -0.26502      8.21164        -0.006688      0.005716      0.003145
     -1.84404     -0.32870     11.34848        -0.000528      0.004977      0.005817
     -0.64080      5.02025      6.36263         0.000758     -0.000790     -0.000473
     -0.55494      1.95308      6.48741         0.000890      0.000957     -0.000595
     -0.51264      1.97708      3.32242        -0.002538      0.000178      0.000026
      0.73895     -1.95291      8.22894         0.030318     -0.002978     -0.001519
      0.77401     -1.94861     11.43914        -0.000435      0.000283     -0.000018
      0.93668     -5.00445      8.33226         0.031156     -0.021374      0.009225
      2.12959      0.28845      3.34159        -0.005845     -0.004199     -0.000065
      4.98307      1.87310      6.45833         0.002521     -0.000897     -0.004125
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30312627 eV

  ML energy  without entropy=     -320.30312627  ML energy(sigma->0) =     -320.30312627

      MLFF:  cpu time      0.0207: real time      0.0218
     LOOP+:  cpu time      0.0207: real time      0.0218
 Finite differences progress:
  Degree of freedom:  52/126
  Displacement:        1/  2
  Total:             103/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


 Subroutine INISYM returns: Found  1 space group operations
 (whereof  1 operations are pure point group operations),
 and found     1 'primitive' translations

 
 KPOINTS: auto k-points                           

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    1    1    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.61301   -14.35848   -11.92009    -0.36145    -0.27390     0.04989
  in kB     -27.10798   -28.59245   -23.73681    -0.71976    -0.54543     0.09935
  external pressure =      -26.48 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.48 kB
  Total+kin.   -27.108     -28.592     -23.737      -0.720      -0.545       0.099
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925        -0.000275      0.004209     -0.004435
     -4.36816      2.20643      9.09076        -0.000001     -0.000352      0.000684
      0.76779     -1.50740      4.81293         0.001152      0.000119     -0.000202
     -0.18013     -1.04183      5.12405        -0.000147     -0.000156      0.000459
      0.70327     -1.92676      3.79911         0.000069     -0.000093     -0.000082
      1.07692     -2.29111      5.51633        -0.000488      0.000390     -0.000259
     -1.09942      5.14300      4.81561        -0.000626     -0.000308     -0.000022
     -4.19884     -3.35588      7.81085        -0.001121      0.000076      0.000139
     -3.33679     -0.84261      7.91664        -0.002278      0.000265      0.000281
     -1.68333      0.12372      9.79044        -0.000570      0.001481      0.004172
     -1.72128      1.34011      2.46286        -0.001037      0.000177     -0.001727
     -1.65897      1.06724      7.30586        -0.000187      0.002698     -0.000872
     -0.88638      1.80959      4.88979        -0.000854      0.000415      0.000091
     -0.79453      3.51148      6.92430        -0.000175     -0.000007      0.000079
     -0.74456     -1.38999      7.80050        -0.008674      0.020723      0.001543
     -0.51108     -1.06699     11.91221        -0.001231      0.001426      0.000404
     -4.57496      1.42801      9.90761         0.000012      0.000771      0.000049
      0.75767     -3.51115      7.72611         0.054691     -0.033078      0.012282
      0.88689      5.51608      6.58286         0.001308      0.001581      0.000458
      0.83902      1.15139      2.95212        -0.001720     -0.000003      0.000392
      0.90569     -1.86683      9.83541         0.005899     -0.000450     -0.001206
      0.94654      1.48419      6.78482         0.001121     -0.001130      0.000202
      1.57805     -4.92788      9.81838         0.005393      0.006122     -0.011977
      1.91911     -1.13624      7.52886         0.002443     -0.014860      0.002983
      1.82281     -0.45849      4.84301        -0.000604     -0.001672      0.002845
     -2.11212      1.00404     12.23492         0.000952      0.014515      0.004728
     -5.83500     -1.31837      7.22510        -0.000749      0.000072     -0.000487
     -1.66085      5.96682      7.20229        -0.000129     -0.001556     -0.001104
      3.42798      1.19584      3.55220        -0.004609     -0.017300      0.003653
      3.75571      0.86751      6.55913         0.000459     -0.000745      0.000446
      4.56770      3.37787      6.98254         0.000606     -0.000728     -0.000681
     -4.60531     -1.81757      8.16265         0.002092      0.000402     -0.000075
     -1.84811     -0.26502      8.21164         0.006566     -0.006004     -0.003059
     -1.84404     -0.32870     11.34848         0.000431     -0.005443     -0.006003
     -0.64080      5.02025      6.36263        -0.001208      0.000831      0.000238
     -0.55494      1.95308      6.48741        -0.000829     -0.000626      0.000203
     -0.51264      1.97708      3.32242         0.002629      0.000211      0.000143
      0.73895     -1.95291      8.22894        -0.030910      0.001558      0.001048
      0.77401     -1.94861     11.43914         0.000155     -0.000813     -0.000017
      0.93668     -5.00445      8.33226        -0.031309      0.022335     -0.009746
      2.12959      0.28845      3.34159         0.006020      0.004377      0.000242
      4.98307      1.87310      6.45833        -0.002268      0.000568      0.004189
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30311915 eV

  ML energy  without entropy=     -320.30311915  ML energy(sigma->0) =     -320.30311915

      MLFF:  cpu time      0.0193: real time      0.0252
     LOOP+:  cpu time      0.0193: real time      0.0252
 Finite differences progress:
  Degree of freedom:  52/126
  Displacement:        2/  2
  Total:             104/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


 Subroutine INISYM returns: Found  1 space group operations
 (whereof  1 operations are pure point group operations),
 and found     1 'primitive' translations

 
 KPOINTS: auto k-points                           

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    1    1    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.60518   -14.30489   -11.92387    -0.31188     0.00879     0.05036
  in kB     -27.09239   -28.48573   -23.74434    -0.62106     0.01751     0.10029
  external pressure =      -26.44 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.44 kB
  Total+kin.   -27.092     -28.486     -23.744      -0.621       0.018       0.100
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925        -0.004388     -0.013443      0.011843
     -4.36816      2.20643      9.09076         0.000268      0.000443     -0.001471
      0.76779     -1.50740      4.81293        -0.000697     -0.002414      0.001634
     -0.18013     -1.04183      5.12405        -0.000407      0.000492      0.000144
      0.70327     -1.92676      3.79911         0.000384      0.000616     -0.000520
      1.07692     -2.29111      5.51633         0.000395      0.001254      0.000563
     -1.09942      5.14300      4.81561        -0.000100      0.000551      0.001170
     -4.19884     -3.35588      7.81085         0.000239     -0.000794      0.000091
     -3.33679     -0.84261      7.91664        -0.004521      0.000678      0.000781
     -1.68333      0.12372      9.79044        -0.002758      0.003570      0.009172
     -1.72128      1.34011      2.46286        -0.000611      0.000593     -0.003832
     -1.65897      1.06724      7.30586        -0.001557      0.004389     -0.000817
     -0.88638      1.80959      4.88979        -0.000172      0.000576     -0.001202
     -0.79453      3.51148      6.92430        -0.000131      0.001619      0.000071
     -0.74456     -1.38999      7.80050        -0.027445      0.029372      0.003368
     -0.51108     -1.06699     11.91221        -0.006538      0.005574      0.003794
     -4.57496      1.42801      9.90761         0.000426      0.000153      0.002473
      0.76767     -3.50115      7.72611         0.032643     -0.563610      0.019924
      0.88689      5.51608      6.58286         0.001634      0.004847      0.001848
      0.83902      1.15139      2.95212         0.004009     -0.000638      0.000621
      0.90569     -1.86683      9.83541        -0.000163      0.008697      0.029487
      0.94654      1.48419      6.78482        -0.000741      0.004657     -0.002234
      1.57805     -4.92788      9.81838        -0.004572      0.007221     -0.029149
      1.91911     -1.13624      7.52886         0.014642      0.037472     -0.008272
      1.82281     -0.45849      4.84301         0.003614      0.003713     -0.006827
     -2.11212      1.00404     12.23492        -0.015755      0.037255      0.012487
     -5.83500     -1.31837      7.22510         0.001331      0.000528      0.003212
     -1.66085      5.96682      7.20229         0.001827      0.003950      0.001538
      3.42798      1.19584      3.55220         0.025399      0.030006     -0.008008
      3.75571      0.86751      6.55913         0.005599      0.003936     -0.004408
      4.56770      3.37787      6.98254         0.000593     -0.004694     -0.000054
     -4.60531     -1.81757      8.16265         0.000837      0.000903     -0.001696
     -1.84811     -0.26502      8.21164         0.013198     -0.011461     -0.006406
     -1.84404     -0.32870     11.34848         0.006000     -0.017081     -0.015911
     -0.64080      5.02025      6.36263        -0.001377     -0.003419     -0.001784
     -0.55494      1.95308      6.48741         0.000549     -0.003035      0.001351
     -0.51264      1.97708      3.32242        -0.000702      0.001102      0.001895
      0.73895     -1.95291      8.22894        -0.000207      0.218181      0.060288
      0.77401     -1.94861     11.43914         0.002594      0.002645     -0.014435
      0.93668     -5.00445      8.33226        -0.021044      0.213710     -0.075341
      2.12959      0.28845      3.34159        -0.016732     -0.009536     -0.000292
      4.98307      1.87310      6.45833        -0.005560      0.001425      0.014904
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30057625 eV

  ML energy  without entropy=     -320.30057625  ML energy(sigma->0) =     -320.30057625

      MLFF:  cpu time      0.0193: real time      0.0404
     LOOP+:  cpu time      0.0193: real time      0.0404
 Finite differences progress:
  Degree of freedom:  53/126
  Displacement:        1/  2
  Total:             105/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


 Subroutine INISYM returns: Found  1 space group operations
 (whereof  1 operations are pure point group operations),
 and found     1 'primitive' translations

 
 KPOINTS: auto k-points                           

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    1    1    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.61949   -14.31597   -11.86826    -0.40441    -0.59934     0.07919
  in kB     -27.12089   -28.50779   -23.63361    -0.80531    -1.19348     0.15770
  external pressure =      -26.42 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.42 kB
  Total+kin.   -27.121     -28.508     -23.634      -0.805      -1.193       0.158
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925         0.004445      0.013812     -0.011984
     -4.36816      2.20643      9.09076        -0.000129     -0.000140      0.001857
      0.76779     -1.50740      4.81293         0.001359      0.002156     -0.001596
     -0.18013     -1.04183      5.12405         0.000590     -0.000673     -0.000048
      0.70327     -1.92676      3.79911        -0.000217     -0.000699      0.000529
      1.07692     -2.29111      5.51633        -0.000199     -0.001256     -0.000593
     -1.09942      5.14300      4.81561        -0.000392     -0.000644     -0.001284
     -4.19884     -3.35588      7.81085         0.000022      0.001010     -0.000027
     -3.33679     -0.84261      7.91664         0.004114     -0.000119     -0.000522
     -1.68333      0.12372      9.79044         0.002982     -0.003641     -0.009181
     -1.72128      1.34011      2.46286         0.000973     -0.000520      0.003583
     -1.65897      1.06724      7.30586         0.002249     -0.004770      0.000790
     -0.88638      1.80959      4.88979        -0.000406     -0.000121      0.001114
     -0.79453      3.51148      6.92430        -0.000234     -0.001509     -0.000015
     -0.74456     -1.38999      7.80050         0.026386     -0.029909     -0.003198
     -0.51108     -1.06699     11.91221         0.006360     -0.005947     -0.003759
     -4.57496      1.42801      9.90761        -0.000003      0.000970     -0.001209
      0.76767     -3.52115      7.72611        -0.033516      0.562563     -0.031509
      0.88689      5.51608      6.58286        -0.001764     -0.005078     -0.002323
      0.83902      1.15139      2.95212        -0.003962      0.000735      0.000085
      0.90569     -1.86683      9.83541        -0.000183     -0.009173     -0.029389
      0.94654      1.48419      6.78482         0.001066     -0.003989      0.001214
      1.57805     -4.92788      9.81838         0.004591     -0.007046      0.028996
      1.91911     -1.13624      7.52886        -0.015151     -0.036308      0.008296
      1.82281     -0.45849      4.84301        -0.003074     -0.003939      0.006878
     -2.11212      1.00404     12.23492         0.016030     -0.038048     -0.012489
     -5.83500     -1.31837      7.22510        -0.001410     -0.000679     -0.003487
     -1.66085      5.96682      7.20229        -0.001797     -0.003617     -0.001700
      3.42798      1.19584      3.55220        -0.025591     -0.029924      0.008160
      3.75571      0.86751      6.55913        -0.005341     -0.004276      0.004659
      4.56770      3.37787      6.98254        -0.000568      0.004419      0.000141
     -4.60531     -1.81757      8.16265        -0.001131     -0.000669      0.001637
     -1.84811     -0.26502      8.21164        -0.013235      0.011103      0.006512
     -1.84404     -0.32870     11.34848        -0.006078      0.016701      0.015793
     -0.64080      5.02025      6.36263         0.000950      0.003494      0.001564
     -0.55494      1.95308      6.48741        -0.000479      0.003340     -0.001731
     -0.51264      1.97708      3.32242         0.000789     -0.000730     -0.001731
      0.73895     -1.95291      8.22894        -0.000902     -0.204545     -0.055496
      0.77401     -1.94861     11.43914        -0.002887     -0.003165      0.014325
      0.93668     -5.00445      8.33226         0.022954     -0.227143      0.081524
      2.12959      0.28845      3.34159         0.016967      0.009715      0.000525
      4.98307      1.87310      6.45833         0.005825     -0.001741     -0.014912
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30058040 eV

  ML energy  without entropy=     -320.30058040  ML energy(sigma->0) =     -320.30058040

      MLFF:  cpu time      0.0199: real time      0.0333
     LOOP+:  cpu time      0.0199: real time      0.0333
 Finite differences progress:
  Degree of freedom:  53/126
  Displacement:        2/  2
  Total:             106/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


 Subroutine INISYM returns: Found  1 space group operations
 (whereof  1 operations are pure point group operations),
 and found     1 'primitive' translations

 
 KPOINTS: auto k-points                           

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    1    1    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.62008   -14.09090   -11.79621    -0.37578    -0.31928     0.09077
  in kB     -27.12206   -28.05961   -23.49014    -0.74830    -0.63579     0.18075
  external pressure =      -26.22 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.22 kB
  Total+kin.   -27.122     -28.060     -23.490      -0.748      -0.636       0.181
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925         0.002775      0.003409     -0.000572
     -4.36816      2.20643      9.09076         0.001301      0.001916     -0.001045
      0.76779     -1.50740      4.81293         0.001059      0.002895      0.000127
     -0.18013     -1.04183      5.12405         0.000278     -0.000543     -0.000845
      0.70327     -1.92676      3.79911         0.000087     -0.000995      0.001170
      1.07692     -2.29111      5.51633        -0.000697     -0.001988     -0.000174
     -1.09942      5.14300      4.81561        -0.000104      0.000185      0.000356
     -4.19884     -3.35588      7.81085         0.001371      0.000092      0.000375
     -3.33679     -0.84261      7.91664         0.000166      0.000790      0.000598
     -1.68333      0.12372      9.79044        -0.000693      0.000908     -0.000332
     -1.72128      1.34011      2.46286         0.002066     -0.000821      0.003994
     -1.65897      1.06724      7.30586        -0.000002      0.000090      0.000417
     -0.88638      1.80959      4.88979        -0.000296      0.000115      0.000333
     -0.79453      3.51148      6.92430        -0.000220     -0.000017      0.000301
     -0.74456     -1.38999      7.80050         0.001818     -0.002650     -0.004903
     -0.51108     -1.06699     11.91221        -0.003316      0.002140      0.002390
     -4.57496      1.42801      9.90761         0.000121      0.000098      0.002101
      0.76767     -3.51115      7.73611        -0.011847      0.026081     -0.118370
      0.88689      5.51608      6.58286        -0.000359      0.000771      0.000011
      0.83902      1.15139      2.95212        -0.000158      0.000422      0.000136
      0.90569     -1.86683      9.83541        -0.000091      0.016548      0.018501
      0.94654      1.48419      6.78482        -0.000444     -0.000568     -0.000186
      1.57805     -4.92788      9.81838         0.004415     -0.017237      0.020965
      1.91911     -1.13624      7.52886        -0.003912     -0.007965     -0.005142
      1.82281     -0.45849      4.84301        -0.001453     -0.002414      0.000652
     -2.11212      1.00404     12.23492        -0.003669      0.009343     -0.003879
     -5.83500     -1.31837      7.22510         0.002231      0.000550      0.003008
     -1.66085      5.96682      7.20229        -0.000435     -0.000719     -0.000315
      3.42798      1.19584      3.55220        -0.004311     -0.005389     -0.005277
      3.75571      0.86751      6.55913        -0.003231     -0.002656      0.001936
      4.56770      3.37787      6.98254        -0.000651     -0.000101      0.002905
     -4.60531     -1.81757      8.16265        -0.002154     -0.000117     -0.001920
     -1.84811     -0.26502      8.21164         0.000619     -0.001071     -0.000584
     -1.84404     -0.32870     11.34848         0.003142     -0.004257     -0.001205
     -0.64080      5.02025      6.36263        -0.000522     -0.000407     -0.000093
     -0.55494      1.95308      6.48741        -0.000092      0.000568     -0.000259
     -0.51264      1.97708      3.32242        -0.001944      0.000128     -0.001997
      0.73895     -1.95291      8.22894        -0.001463      0.057621      0.047748
      0.77401     -1.94861     11.43914         0.001342     -0.000121     -0.011829
      0.93668     -5.00445      8.33226         0.009640     -0.077996      0.062444
      2.12959      0.28845      3.34159         0.004105      0.002014      0.001019
      4.98307      1.87310      6.45833         0.005526      0.001347     -0.012560
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30280015 eV

  ML energy  without entropy=     -320.30280015  ML energy(sigma->0) =     -320.30280015

      MLFF:  cpu time      0.0214: real time      0.0218
     LOOP+:  cpu time      0.0214: real time      0.0218
 Finite differences progress:
  Degree of freedom:  54/126
  Displacement:        1/  2
  Total:             107/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


 Subroutine INISYM returns: Found  1 space group operations
 (whereof  1 operations are pure point group operations),
 and found     1 'primitive' translations

 
 KPOINTS: auto k-points                           

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    1    1    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.60536   -14.55852   -12.00375    -0.33846    -0.27054     0.03845
  in kB     -27.09275   -28.99079   -23.90341    -0.67399    -0.53873     0.07657
  external pressure =      -26.66 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.66 kB
  Total+kin.   -27.093     -28.991     -23.903      -0.674      -0.539       0.077
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925        -0.002689     -0.002920      0.000307
     -4.36816      2.20643      9.09076        -0.001176     -0.001618      0.001444
      0.76779     -1.50740      4.81293        -0.000415     -0.003191     -0.000108
     -0.18013     -1.04183      5.12405        -0.000131      0.000429      0.000859
      0.70327     -1.92676      3.79911         0.000066      0.000917     -0.001186
      1.07692     -2.29111      5.51633         0.000908      0.001989      0.000201
     -1.09942      5.14300      4.81561        -0.000377     -0.000273     -0.000457
     -4.19884     -3.35588      7.81085        -0.001111      0.000124     -0.000309
     -3.33679     -0.84261      7.91664        -0.000546     -0.000242     -0.000332
     -1.68333      0.12372      9.79044         0.000928     -0.000989      0.000336
     -1.72128      1.34011      2.46286        -0.001697      0.000897     -0.004237
     -1.65897      1.06724      7.30586         0.000702     -0.000479     -0.000438
     -0.88638      1.80959      4.88979        -0.000269      0.000335     -0.000415
     -0.79453      3.51148      6.92430        -0.000148      0.000128     -0.000240
     -0.74456     -1.38999      7.80050        -0.002482      0.001711      0.005036
     -0.51108     -1.06699     11.91221         0.003122     -0.002498     -0.002354
     -4.57496      1.42801      9.90761         0.000288      0.000999     -0.000837
      0.76767     -3.51115      7.71611         0.012223     -0.025350      0.119084
      0.88689      5.51608      6.58286         0.000242     -0.000965     -0.000472
      0.83902      1.15139      2.95212         0.000232     -0.000330      0.000575
      0.90569     -1.86683      9.83541        -0.000256     -0.016664     -0.018308
      0.94654      1.48419      6.78482         0.000780      0.001222     -0.000825
      1.57805     -4.92788      9.81838        -0.004210      0.016929     -0.020782
      1.91911     -1.13624      7.52886         0.003078      0.008504      0.005306
      1.82281     -0.45849      4.84301         0.002027      0.002238     -0.000615
     -2.11212      1.00404     12.23492         0.003658     -0.009649      0.004003
     -5.83500     -1.31837      7.22510        -0.002308     -0.000702     -0.003278
     -1.66085      5.96682      7.20229         0.000473      0.001068      0.000156
      3.42798      1.19584      3.55220         0.004340      0.005698      0.005306
      3.75571      0.86751      6.55913         0.003481      0.002309     -0.001717
      4.56770      3.37787      6.98254         0.000674     -0.000177     -0.002810
     -4.60531     -1.81757      8.16265         0.001813      0.000350      0.001857
     -1.84811     -0.26502      8.21164        -0.000803      0.000841      0.000676
     -1.84404     -0.32870     11.34848        -0.003198      0.003750      0.001012
     -0.64080      5.02025      6.36263         0.000066      0.000440     -0.000143
     -0.55494      1.95308      6.48741         0.000153     -0.000227     -0.000141
     -0.51264      1.97708      3.32242         0.001990      0.000244      0.002159
      0.73895     -1.95291      8.22894         0.000696     -0.057414     -0.048638
      0.77401     -1.94861     11.43914        -0.001612     -0.000407      0.011761
      0.93668     -5.00445      8.33226        -0.009307      0.076540     -0.063212
      2.12959      0.28845      3.34159        -0.003965     -0.001897     -0.000833
      4.98307      1.87310      6.45833        -0.005240     -0.001670      0.012608
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30279968 eV

  ML energy  without entropy=     -320.30279968  ML energy(sigma->0) =     -320.30279968

      MLFF:  cpu time      0.0196: real time      0.0253
     LOOP+:  cpu time      0.0196: real time      0.0253
 Finite differences progress:
  Degree of freedom:  54/126
  Displacement:        2/  2
  Total:             108/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


 Subroutine INISYM returns: Found  1 space group operations
 (whereof  1 operations are pure point group operations),
 and found     1 'primitive' translations

 
 KPOINTS: auto k-points                           

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    1    1    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.80330   -14.21201   -11.90539    -0.28236    -0.33424    -0.01229
  in kB     -27.48691   -28.30079   -23.70755    -0.56227    -0.66558    -0.02447
  external pressure =      -26.50 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.50 kB
  Total+kin.   -27.487     -28.301     -23.708      -0.562      -0.666      -0.024
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925         0.000666     -0.000060      0.001200
     -4.36816      2.20643      9.09076         0.000490      0.000331      0.000055
      0.76779     -1.50740      4.81293        -0.000922     -0.001394      0.001107
     -0.18013     -1.04183      5.12405        -0.000028     -0.000171     -0.000050
      0.70327     -1.92676      3.79911        -0.000482      0.000004      0.000773
      1.07692     -2.29111      5.51633         0.000114      0.000178      0.000115
     -1.09942      5.14300      4.81561         0.014006      0.004516      0.028540
     -4.19884     -3.35588      7.81085        -0.000609      0.001943      0.002924
     -3.33679     -0.84261      7.91664        -0.004449     -0.001800      0.000339
     -1.68333      0.12372      9.79044         0.006717      0.014384     -0.024940
     -1.72128      1.34011      2.46286         0.001362     -0.000258      0.000554
     -1.65897      1.06724      7.30586         0.001902      0.006089     -0.004350
     -0.88638      1.80959      4.88979         0.000233      0.003057      0.002777
     -0.79453      3.51148      6.92430         0.010038      0.028472     -0.000976
     -0.74456     -1.38999      7.80050         0.000612     -0.001710     -0.002627
     -0.51108     -1.06699     11.91221         0.044296     -0.000968      0.002810
     -4.57496      1.42801      9.90761        -0.000564      0.000117      0.001057
      0.76767     -3.51115      7.72611        -0.001088      0.001638     -0.000447
      0.89689      5.51608      6.58286        -0.480994     -0.229342     -0.015582
      0.83902      1.15139      2.95212         0.003303     -0.004303     -0.000815
      0.90569     -1.86683      9.83541         0.003092     -0.001924     -0.004919
      0.94654      1.48419      6.78482        -0.002837      0.002694     -0.001403
      1.57805     -4.92788      9.81838        -0.000229      0.000353      0.002041
      1.91911     -1.13624      7.52886         0.000138      0.000639     -0.000980
      1.82281     -0.45849      4.84301         0.001767      0.000314     -0.005178
     -2.11212      1.00404     12.23492        -0.003611      0.022016      0.009413
     -5.83500     -1.31837      7.22510         0.008731     -0.001540      0.005368
     -1.66085      5.96682      7.20229         0.034396     -0.014094     -0.015870
      3.42798      1.19584      3.55220        -0.004352     -0.003079     -0.001182
      3.75571      0.86751      6.55913        -0.000375     -0.000917     -0.000311
      4.56770      3.37787      6.98254         0.002556     -0.005416      0.000660
     -4.60531     -1.81757      8.16265         0.004536      0.001056     -0.018727
     -1.84811     -0.26502      8.21164         0.003285      0.002012      0.015564
     -1.84404     -0.32870     11.34848         0.155545      0.104408     -0.014025
     -0.64080      5.02025      6.36263         0.215537      0.061836      0.025805
     -0.55494      1.95308      6.48741         0.003643     -0.017688     -0.002833
     -0.51264      1.97708      3.32242        -0.001879     -0.000408     -0.001510
      0.73895     -1.95291      8.22894        -0.001726      0.000284      0.002966
      0.77401     -1.94861     11.43914        -0.020588      0.013530      0.004532
      0.93668     -5.00445      8.33226         0.009618     -0.005344     -0.007274
      2.12959      0.28845      3.34159        -0.001213      0.017794      0.015806
      4.98307      1.87310      6.45833        -0.000636      0.002751     -0.000410
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30098230 eV

  ML energy  without entropy=     -320.30098230  ML energy(sigma->0) =     -320.30098230

      MLFF:  cpu time      0.0198: real time      0.0309
     LOOP+:  cpu time      0.0198: real time      0.0309
 Finite differences progress:
  Degree of freedom:  55/126
  Displacement:        1/  2
  Total:             109/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


 Subroutine INISYM returns: Found  1 space group operations
 (whereof  1 operations are pure point group operations),
 and found     1 'primitive' translations

 
 KPOINTS: auto k-points                           

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    1    1    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.40039   -14.43105   -11.89148    -0.41857    -0.25517     0.14368
  in kB     -26.68457   -28.73696   -23.67985    -0.83351    -0.50813     0.28612
  external pressure =      -26.37 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.37 kB
  Total+kin.   -26.685     -28.737     -23.680      -0.834      -0.508       0.286
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925        -0.000594      0.000488     -0.001393
     -4.36816      2.20643      9.09076        -0.000352     -0.000027      0.000312
      0.76779     -1.50740      4.81293         0.001569      0.001090     -0.001060
     -0.18013     -1.04183      5.12405         0.000187      0.000051      0.000056
      0.70327     -1.92676      3.79911         0.000627     -0.000083     -0.000745
      1.07692     -2.29111      5.51633         0.000086     -0.000228     -0.000096
     -1.09942      5.14300      4.81561        -0.014537     -0.004679     -0.028852
     -4.19884     -3.35588      7.81085         0.000873     -0.001725     -0.002841
     -3.33679     -0.84261      7.91664         0.004039      0.002360     -0.000056
     -1.68333      0.12372      9.79044        -0.006617     -0.014383      0.024878
     -1.72128      1.34011      2.46286        -0.000988      0.000324     -0.000773
     -1.65897      1.06724      7.30586        -0.001209     -0.006418      0.004335
     -0.88638      1.80959      4.88979        -0.000808     -0.002610     -0.002861
     -0.79453      3.51148      6.92430        -0.010416     -0.028566      0.001046
     -0.74456     -1.38999      7.80050        -0.001331      0.000842      0.002774
     -0.51108     -1.06699     11.91221        -0.043731      0.000649     -0.002624
     -4.57496      1.42801      9.90761         0.000977      0.000991      0.000195
      0.76767     -3.51115      7.72611         0.001647     -0.001760      0.000155
      0.87689      5.51608      6.58286         0.488121      0.227503      0.018199
      0.83902      1.15139      2.95212        -0.003225      0.004367      0.001514
      0.90569     -1.86683      9.83541        -0.003450      0.001513      0.004860
      0.94654      1.48419      6.78482         0.003153     -0.001984      0.000392
      1.57805     -4.92788      9.81838         0.000284     -0.000414     -0.002084
      1.91911     -1.13624      7.52886        -0.000993     -0.000024      0.001102
      1.82281     -0.45849      4.84301        -0.001219     -0.000546      0.005202
     -2.11212      1.00404     12.23492         0.003439     -0.022473     -0.009386
     -5.83500     -1.31837      7.22510        -0.008811      0.001385     -0.005600
     -1.66085      5.96682      7.20229        -0.034830      0.014534      0.015899
      3.42798      1.19584      3.55220         0.004359      0.003322      0.001190
      3.75571      0.86751      6.55913         0.000643      0.000587      0.000526
      4.56770      3.37787      6.98254        -0.002532      0.005144     -0.000565
     -4.60531     -1.81757      8.16265        -0.004894     -0.000839      0.018630
     -1.84811     -0.26502      8.21164        -0.003397     -0.002320     -0.015540
     -1.84404     -0.32870     11.34848        -0.149054     -0.097775      0.013032
     -0.64080      5.02025      6.36263        -0.229625     -0.067123     -0.028277
     -0.55494      1.95308      6.48741        -0.003569      0.017977      0.002426
     -0.51264      1.97708      3.32242         0.001951      0.000796      0.001685
      0.73895     -1.95291      8.22894         0.001075     -0.000578     -0.003066
      0.77401     -1.94861     11.43914         0.020281     -0.014025     -0.004620
      0.93668     -5.00445      8.33226        -0.009424      0.005321      0.007251
      2.12959      0.28845      3.34159         0.001389     -0.017610     -0.015624
      4.98307      1.87310      6.45833         0.000908     -0.003053      0.000406
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30095942 eV

  ML energy  without entropy=     -320.30095942  ML energy(sigma->0) =     -320.30095942

      MLFF:  cpu time      0.0195: real time      0.0248
     LOOP+:  cpu time      0.0195: real time      0.0248
 Finite differences progress:
  Degree of freedom:  55/126
  Displacement:        2/  2
  Total:             110/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


 Subroutine INISYM returns: Found  1 space group operations
 (whereof  1 operations are pure point group operations),
 and found     1 'primitive' translations

 
 KPOINTS: auto k-points                           

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    1    1    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.58393   -14.19587   -11.88933    -0.27109    -0.31105     0.02294
  in kB     -27.05006   -28.26864   -23.67556    -0.53983    -0.61940     0.04569
  external pressure =      -26.33 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.33 kB
  Total+kin.   -27.050     -28.269     -23.676      -0.540      -0.619       0.046
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925         0.001692     -0.001607     -0.000710
     -4.36816      2.20643      9.09076         0.000457     -0.000699      0.000942
      0.76779     -1.50740      4.81293         0.000668     -0.000063      0.000347
     -0.18013     -1.04183      5.12405         0.000075      0.000057     -0.000011
      0.70327     -1.92676      3.79911         0.000205     -0.000046     -0.000065
      1.07692     -2.29111      5.51633         0.000101      0.000201     -0.000142
     -1.09942      5.14300      4.81561         0.007478     -0.005472      0.010366
     -4.19884     -3.35588      7.81085        -0.000143      0.000732      0.001272
     -3.33679     -0.84261      7.91664        -0.002292     -0.001290     -0.000436
     -1.68333      0.12372      9.79044         0.011384      0.004234     -0.019912
     -1.72128      1.34011      2.46286         0.000190      0.000485      0.000747
     -1.65897      1.06724      7.30586         0.002395      0.006216     -0.004154
     -0.88638      1.80959      4.88979        -0.000244      0.002858      0.003900
     -0.79453      3.51148      6.92430         0.020432      0.026004     -0.001412
     -0.74456     -1.38999      7.80050         0.000462     -0.001446     -0.001821
     -0.51108     -1.06699     11.91221         0.007333     -0.007450      0.000382
     -4.57496      1.42801      9.90761        -0.000278      0.000384     -0.000026
      0.76767     -3.51115      7.72611        -0.001409      0.004905      0.000722
      0.88689      5.52608      6.58286        -0.230801     -0.194543      0.002028
      0.83902      1.15139      2.95212        -0.001085      0.000289      0.001147
      0.90569     -1.86683      9.83541         0.000703     -0.000537     -0.000439
      0.94654      1.48419      6.78482        -0.002550      0.004678     -0.000584
      1.57805     -4.92788      9.81838        -0.000498      0.001362      0.005056
      1.91911     -1.13624      7.52886        -0.000295      0.001268     -0.000145
      1.82281     -0.45849      4.84301        -0.000403     -0.000521      0.000779
     -2.11212      1.00404     12.23492         0.008371      0.027577      0.013995
     -5.83500     -1.31837      7.22510         0.001601     -0.000667      0.001054
     -1.66085      5.96682      7.20229        -0.001343     -0.008650     -0.000533
      3.42798      1.19584      3.55220        -0.003193     -0.000088      0.001802
      3.75571      0.86751      6.55913        -0.000366      0.000115      0.000708
      4.56770      3.37787      6.98254        -0.000207     -0.001161      0.000712
     -4.60531     -1.81757      8.16265         0.001401      0.001767     -0.006295
     -1.84811     -0.26502      8.21164         0.001655      0.001983      0.012957
     -1.84404     -0.32870     11.34848         0.105315      0.115888     -0.010391
     -0.64080      5.02025      6.36263         0.061215      0.051086      0.009554
     -0.55494      1.95308      6.48741         0.001832     -0.019152     -0.003643
     -0.51264      1.97708      3.32242         0.001241     -0.001262     -0.002647
      0.73895     -1.95291      8.22894        -0.001126     -0.002114     -0.000313
      0.77401     -1.94861     11.43914        -0.003625      0.003312      0.000336
      0.93668     -5.00445      8.33226         0.010582     -0.010411     -0.011729
      2.12959      0.28845      3.34159         0.002244      0.002560     -0.000037
      4.98307      1.87310      6.45833         0.000829     -0.000782     -0.003361
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30242312 eV

  ML energy  without entropy=     -320.30242312  ML energy(sigma->0) =     -320.30242312

      MLFF:  cpu time      0.0195: real time      0.0394
     LOOP+:  cpu time      0.0195: real time      0.0394
 Finite differences progress:
  Degree of freedom:  56/126
  Displacement:        1/  2
  Total:             111/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


 Subroutine INISYM returns: Found  1 space group operations
 (whereof  1 operations are pure point group operations),
 and found     1 'primitive' translations

 
 KPOINTS: auto k-points                           

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    1    1    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.63379   -14.45720   -11.90806    -0.43981    -0.27887     0.10544
  in kB     -27.14936   -28.78903   -23.71286    -0.87580    -0.55533     0.20996
  external pressure =      -26.55 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.55 kB
  Total+kin.   -27.149     -28.789     -23.713      -0.876      -0.555       0.210
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925        -0.001623      0.002041      0.000514
     -4.36816      2.20643      9.09076        -0.000314      0.001004     -0.000580
      0.76779     -1.50740      4.81293        -0.000021     -0.000241     -0.000294
     -0.18013     -1.04183      5.12405         0.000079     -0.000174      0.000026
      0.70327     -1.92676      3.79911        -0.000040     -0.000043      0.000080
      1.07692     -2.29111      5.51633         0.000097     -0.000254      0.000163
     -1.09942      5.14300      4.81561        -0.007921      0.005476     -0.010389
     -4.19884     -3.35588      7.81085         0.000385     -0.000493     -0.001180
     -3.33679     -0.84261      7.91664         0.001871      0.001847      0.000727
     -1.68333      0.12372      9.79044        -0.011053     -0.004315      0.019785
     -1.72128      1.34011      2.46286         0.000183     -0.000414     -0.000969
     -1.65897      1.06724      7.30586        -0.001712     -0.006577      0.004145
     -0.88638      1.80959      4.88979        -0.000332     -0.002387     -0.003982
     -0.79453      3.51148      6.92430        -0.021137     -0.026161      0.001559
     -0.74456     -1.38999      7.80050        -0.001170      0.000569      0.001952
     -0.51108     -1.06699     11.91221        -0.007624      0.007031     -0.000327
     -4.57496      1.42801      9.90761         0.000710      0.000696      0.001308
      0.76767     -3.51115      7.72611         0.001965     -0.005019     -0.001014
      0.88689      5.50608      6.58286         0.225934      0.190883     -0.001976
      0.83902      1.15139      2.95212         0.001160     -0.000225     -0.000445
      0.90569     -1.86683      9.83541        -0.001069      0.000150      0.000414
      0.94654      1.48419      6.78482         0.002869     -0.003997     -0.000431
      1.57805     -4.92788      9.81838         0.000548     -0.001410     -0.005072
      1.91911     -1.13624      7.52886        -0.000562     -0.000654      0.000273
      1.82281     -0.45849      4.84301         0.000954      0.000288     -0.000775
     -2.11212      1.00404     12.23492        -0.008148     -0.027547     -0.013737
     -5.83500     -1.31837      7.22510        -0.001703      0.000524     -0.001298
     -1.66085      5.96682      7.20229         0.001509      0.008920      0.000306
      3.42798      1.19584      3.55220         0.003195      0.000321     -0.001797
      3.75571      0.86751      6.55913         0.000631     -0.000439     -0.000498
      4.56770      3.37787      6.98254         0.000223      0.000918     -0.000618
     -4.60531     -1.81757      8.16265        -0.001678     -0.001548      0.006143
     -1.84811     -0.26502      8.21164        -0.001749     -0.002287     -0.012945
     -1.84404     -0.32870     11.34848        -0.100045     -0.113548      0.009717
     -0.64080      5.02025      6.36263        -0.062451     -0.050471     -0.009907
     -0.55494      1.95308      6.48741        -0.001749      0.019462      0.003249
     -0.51264      1.97708      3.32242        -0.001174      0.001619      0.002806
      0.73895     -1.95291      8.22894         0.000459      0.001814      0.000206
      0.77401     -1.94861     11.43914         0.003421     -0.003913     -0.000479
      0.93668     -5.00445      8.33226        -0.010324      0.010346      0.011672
      2.12959      0.28845      3.34159        -0.002032     -0.002243      0.000319
      4.98307      1.87310      6.45833        -0.000561      0.000448      0.003351
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30243680 eV

  ML energy  without entropy=     -320.30243680  ML energy(sigma->0) =     -320.30243680

      MLFF:  cpu time      0.0211: real time      0.0215
     LOOP+:  cpu time      0.0211: real time      0.0215
 Finite differences progress:
  Degree of freedom:  56/126
  Displacement:        2/  2
  Total:             112/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


 Subroutine INISYM returns: Found  1 space group operations
 (whereof  1 operations are pure point group operations),
 and found     1 'primitive' translations

 
 KPOINTS: auto k-points                           

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    1    1    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.67845   -14.33236   -11.92494    -0.39484    -0.27776     0.05308
  in kB     -27.23829   -28.54044   -23.74647    -0.78625    -0.55311     0.10570
  external pressure =      -26.51 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.51 kB
  Total+kin.   -27.238     -28.540     -23.746      -0.786      -0.553       0.106
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925         0.000521      0.000109     -0.000767
     -4.36816      2.20643      9.09076        -0.000223      0.000642      0.000162
      0.76779     -1.50740      4.81293         0.000901      0.000409     -0.000031
     -0.18013     -1.04183      5.12405         0.000151     -0.000059      0.000103
      0.70327     -1.92676      3.79911         0.000432      0.000098     -0.000273
      1.07692     -2.29111      5.51633         0.000141      0.000059     -0.000324
     -1.09942      5.14300      4.81561         0.016622      0.004857      0.011275
     -4.19884     -3.35588      7.81085        -0.000123      0.002990      0.001523
     -3.33679     -0.84261      7.91664        -0.000098     -0.000154      0.002361
     -1.68333      0.12372      9.79044        -0.013202     -0.012081      0.010352
     -1.72128      1.34011      2.46286         0.000488      0.000682      0.000521
     -1.65897      1.06724      7.30586        -0.000727     -0.002255      0.003002
     -0.88638      1.80959      4.88979        -0.000563      0.000476     -0.000519
     -0.79453      3.51148      6.92430        -0.003517     -0.006053     -0.005323
     -0.74456     -1.38999      7.80050        -0.002598      0.001128      0.001505
     -0.51108     -1.06699     11.91221         0.008532     -0.000497     -0.005005
     -4.57496      1.42801      9.90761         0.000284      0.000327      0.000090
      0.76767     -3.51115      7.72611        -0.000409      0.002030      0.000100
      0.88689      5.51608      6.59286        -0.016939      0.002062     -0.059859
      0.83902      1.15139      2.95212        -0.001010      0.001268      0.000525
      0.90569     -1.86683      9.83541        -0.000276      0.000087     -0.000647
      0.94654      1.48419      6.78482        -0.000386      0.000090     -0.000376
      1.57805     -4.92788      9.81838        -0.000041      0.000719      0.001380
      1.91911     -1.13624      7.52886        -0.001123      0.000454      0.000628
      1.82281     -0.45849      4.84301        -0.001273     -0.000817      0.001222
     -2.11212      1.00404     12.23492         0.004207      0.012838     -0.001620
     -5.83500     -1.31837      7.22510         0.002761     -0.000065      0.003107
     -1.66085      5.96682      7.20229        -0.011910      0.002924     -0.002987
      3.42798      1.19584      3.55220        -0.000872      0.001416      0.000214
      3.75571      0.86751      6.55913         0.000004      0.000052      0.000716
      4.56770      3.37787      6.98254         0.000604     -0.000069      0.000308
     -4.60531     -1.81757      8.16265         0.000604     -0.001152     -0.011201
     -1.84811     -0.26502      8.21164         0.001031     -0.001077     -0.010343
     -1.84404     -0.32870     11.34848        -0.016605     -0.012704      0.032176
     -0.64080      5.02025      6.36263         0.029733      0.010828      0.035107
     -0.55494      1.95308      6.48741         0.001041      0.003079     -0.000622
     -0.51264      1.97708      3.32242         0.000682     -0.002859      0.000152
      0.73895     -1.95291      8.22894         0.001928     -0.002269     -0.000023
      0.77401     -1.94861     11.43914        -0.004072      0.000615     -0.000107
      0.93668     -5.00445      8.33226         0.002230     -0.004834     -0.002617
      2.12959      0.28845      3.34159         0.002991     -0.002711     -0.002177
      4.98307      1.87310      6.45833         0.000082     -0.000580     -0.001710
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30309363 eV

  ML energy  without entropy=     -320.30309363  ML energy(sigma->0) =     -320.30309363

      MLFF:  cpu time      0.0276: real time      0.0403
     LOOP+:  cpu time      0.0276: real time      0.0403
 Finite differences progress:
  Degree of freedom:  57/126
  Displacement:        1/  2
  Total:             113/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


 Subroutine INISYM returns: Found  1 space group operations
 (whereof  1 operations are pure point group operations),
 and found     1 'primitive' translations

 
 KPOINTS: auto k-points                           

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    1    1    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.54914   -14.32128   -11.87400    -0.32010    -0.31178     0.07571
  in kB     -26.98078   -28.51837   -23.64503    -0.63743    -0.62085     0.15076
  external pressure =      -26.38 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.38 kB
  Total+kin.   -26.981     -28.518     -23.645      -0.637      -0.621       0.151
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925        -0.000438      0.000314      0.000566
     -4.36816      2.20643      9.09076         0.000359     -0.000348      0.000206
      0.76779     -1.50740      4.81293        -0.000257     -0.000711      0.000089
     -0.18013     -1.04183      5.12405        -0.000004     -0.000061     -0.000087
      0.70327     -1.92676      3.79911        -0.000267     -0.000188      0.000274
      1.07692     -2.29111      5.51633         0.000059     -0.000112      0.000350
     -1.09942      5.14300      4.81561        -0.017370     -0.004993     -0.011443
     -4.19884     -3.35588      7.81085         0.000370     -0.002771     -0.001454
     -3.33679     -0.84261      7.91664        -0.000321      0.000725     -0.002071
     -1.68333      0.12372      9.79044         0.013589      0.012204     -0.010384
     -1.72128      1.34011      2.46286        -0.000113     -0.000612     -0.000740
     -1.65897      1.06724      7.30586         0.001427      0.001922     -0.003029
     -0.88638      1.80959      4.88979        -0.000009     -0.000010      0.000453
     -0.79453      3.51148      6.92430         0.003162      0.006210      0.005370
     -0.74456     -1.38999      7.80050         0.001892     -0.001999     -0.001374
     -0.51108     -1.06699     11.91221        -0.008748      0.000137      0.005038
     -4.57496      1.42801      9.90761         0.000152      0.000756      0.001183
      0.76767     -3.51115      7.72611         0.000966     -0.002141     -0.000383
      0.88689      5.51608      6.57286         0.016818     -0.001936      0.058800
      0.83902      1.15139      2.95212         0.001075     -0.001195      0.000185
      0.90569     -1.86683      9.83541        -0.000102     -0.000477      0.000622
      0.94654      1.48419      6.78482         0.000685      0.000599     -0.000637
      1.57805     -4.92788      9.81838         0.000096     -0.000764     -0.001417
      1.91911     -1.13624      7.52886         0.000264      0.000159     -0.000498
      1.82281     -0.45849      4.84301         0.001802      0.000597     -0.001203
     -2.11212      1.00404     12.23492        -0.004198     -0.013198      0.001590
     -5.83500     -1.31837      7.22510        -0.002866     -0.000085     -0.003366
     -1.66085      5.96682      7.20229         0.011941     -0.002617      0.002732
      3.42798      1.19584      3.55220         0.000875     -0.001155     -0.000213
      3.75571      0.86751      6.55913         0.000262     -0.000377     -0.000501
      4.56770      3.37787      6.98254        -0.000583     -0.000176     -0.000215
     -4.60531     -1.81757      8.16265        -0.000892      0.001375      0.011076
     -1.84811     -0.26502      8.21164        -0.001155      0.000745      0.010349
     -1.84404     -0.32870     11.34848         0.015681      0.011545     -0.031908
     -0.64080      5.02025      6.36263        -0.029283     -0.010510     -0.034774
     -0.55494      1.95308      6.48741        -0.000947     -0.002848      0.000203
     -0.51264      1.97708      3.32242        -0.000621      0.003222     -0.000008
      0.73895     -1.95291      8.22894        -0.002577      0.001980     -0.000099
      0.77401     -1.94861     11.43914         0.003875     -0.001198     -0.000024
      0.93668     -5.00445      8.33226        -0.002047      0.004769      0.002598
      2.12959      0.28845      3.34159        -0.002741      0.002988      0.002443
      4.98307      1.87310      6.45833         0.000191      0.000236      0.001700
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30310024 eV

  ML energy  without entropy=     -320.30310024  ML energy(sigma->0) =     -320.30310024

      MLFF:  cpu time      0.0301: real time      0.0328
     LOOP+:  cpu time      0.0301: real time      0.0328
 Finite differences progress:
  Degree of freedom:  57/126
  Displacement:        2/  2
  Total:             114/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


 Subroutine INISYM returns: Found  1 space group operations
 (whereof  1 operations are pure point group operations),
 and found     1 'primitive' translations

 
 KPOINTS: auto k-points                           

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    1    1    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.61941   -14.29370   -11.90402    -0.39991    -0.40149     0.25196
  in kB     -27.12071   -28.46346   -23.70482    -0.79634    -0.79949     0.50173
  external pressure =      -26.43 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.43 kB
  Total+kin.   -27.121     -28.463     -23.705      -0.796      -0.799       0.502
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925        -0.000322     -0.002024     -0.006629
     -4.36816      2.20643      9.09076        -0.000196     -0.000286      0.000958
      0.76779     -1.50740      4.81293         0.005563      0.004504     -0.000870
     -0.18013     -1.04183      5.12405        -0.000282     -0.001125      0.000275
      0.70327     -1.92676      3.79911        -0.000279     -0.000748      0.000126
      1.07692     -2.29111      5.51633        -0.000316     -0.000496      0.000112
     -1.09942      5.14300      4.81561         0.000870     -0.003236     -0.006044
     -4.19884     -3.35588      7.81085         0.004878     -0.026641     -0.001143
     -3.33679     -0.84261      7.91664        -0.001415     -0.002201     -0.000314
     -1.68333      0.12372      9.79044         0.000645      0.000031     -0.001049
     -1.72128      1.34011      2.46286         0.043424     -0.008614      0.014756
     -1.65897      1.06724      7.30586         0.001258      0.001136     -0.003536
     -0.88638      1.80959      4.88979         0.010469     -0.008487     -0.029930
     -0.79453      3.51148      6.92430         0.000696     -0.006726     -0.003147
     -0.74456     -1.38999      7.80050        -0.000606      0.000539      0.000233
     -0.51108     -1.06699     11.91221         0.001114     -0.000798      0.000084
     -4.57496      1.42801      9.90761         0.000252      0.001086     -0.000476
      0.76767     -3.51115      7.72611         0.002025      0.003946     -0.000342
      0.88689      5.51608      6.58286         0.003171     -0.001227     -0.001264
      0.84902      1.15139      2.95212        -0.466871      0.269566     -0.013654
      0.90569     -1.86683      9.83541         0.000159     -0.000124      0.000764
      0.94654      1.48419      6.78482        -0.003016      0.001441     -0.001919
      1.57805     -4.92788      9.81838         0.004471      0.000697      0.009292
      1.91911     -1.13624      7.52886        -0.000289      0.000630      0.001017
      1.82281     -0.45849      4.84301        -0.000742     -0.012325      0.015590
     -2.11212      1.00404     12.23492         0.004516     -0.000885     -0.001800
     -5.83500     -1.31837      7.22510         0.001590     -0.002456      0.000321
     -1.66085      5.96682      7.20229         0.014412     -0.025729     -0.010431
      3.42798      1.19584      3.55220         0.043044      0.003783      0.008704
      3.75571      0.86751      6.55913         0.007311      0.002297      0.003629
      4.56770      3.37787      6.98254         0.003882     -0.004898      0.001443
     -4.60531     -1.81757      8.16265        -0.002120      0.012232      0.003638
     -1.84811     -0.26502      8.21164         0.000428     -0.000983      0.001542
     -1.84404     -0.32870     11.34848        -0.002985      0.001115      0.001633
     -0.64080      5.02025      6.36263        -0.008122      0.011247      0.010548
     -0.55494      1.95308      6.48741         0.005135      0.001342      0.015194
     -0.51264      1.97708      3.32242         0.165820     -0.083446     -0.039544
      0.73895     -1.95291      8.22894        -0.000684     -0.002632     -0.001134
      0.77401     -1.94861     11.43914        -0.001892      0.002376     -0.001366
      0.93668     -5.00445      8.33226        -0.017522     -0.010288     -0.000420
      2.12959      0.28845      3.34159         0.198645     -0.116320      0.050997
      4.98307      1.87310      6.45833        -0.016118      0.004726     -0.015844
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30105881 eV

  ML energy  without entropy=     -320.30105881  ML energy(sigma->0) =     -320.30105881

      MLFF:  cpu time      0.0248: real time      0.0255
     LOOP+:  cpu time      0.0248: real time      0.0255
 Finite differences progress:
  Degree of freedom:  58/126
  Displacement:        1/  2
  Total:             115/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


 Subroutine INISYM returns: Found  1 space group operations
 (whereof  1 operations are pure point group operations),
 and found     1 'primitive' translations

 
 KPOINTS: auto k-points                           

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    1    1    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.59174   -14.34852   -11.89270    -0.32763    -0.18794    -0.12196
  in kB     -27.06561   -28.57261   -23.68228    -0.65242    -0.37426    -0.24287
  external pressure =      -26.44 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.44 kB
  Total+kin.   -27.066     -28.573     -23.682      -0.652      -0.374      -0.243
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925         0.000405      0.002481      0.006344
     -4.36816      2.20643      9.09076         0.000330      0.000596     -0.000586
      0.76779     -1.50740      4.81293        -0.004884     -0.004766      0.000902
     -0.18013     -1.04183      5.12405         0.000483      0.001041     -0.000300
      0.70327     -1.92676      3.79911         0.000461      0.000702     -0.000130
      1.07692     -2.29111      5.51633         0.000527      0.000482     -0.000109
     -1.09942      5.14300      4.81561        -0.001357      0.003166      0.005949
     -4.19884     -3.35588      7.81085        -0.004518      0.026809      0.001239
     -3.33679     -0.84261      7.91664         0.000991      0.002743      0.000578
     -1.68333      0.12372      9.79044        -0.000422     -0.000095      0.001034
     -1.72128      1.34011      2.46286        -0.043804      0.008804     -0.015198
     -1.65897      1.06724      7.30586        -0.000573     -0.001494      0.003493
     -0.88638      1.80959      4.88979        -0.010976      0.009019      0.029966
     -0.79453      3.51148      6.92430        -0.001067      0.006866      0.003202
     -0.74456     -1.38999      7.80050        -0.000103     -0.001417     -0.000103
     -0.51108     -1.06699     11.91221        -0.001283      0.000413     -0.000032
     -4.57496      1.42801      9.90761         0.000154      0.000005      0.001769
      0.76767     -3.51115      7.72611        -0.001472     -0.004025      0.000048
      0.88689      5.51608      6.58286        -0.003357      0.001019      0.000820
      0.82902      1.15139      2.95212         0.467576     -0.269024      0.008423
      0.90569     -1.86683      9.83541        -0.000525     -0.000268     -0.000805
      0.94654      1.48419      6.78482         0.003352     -0.000783      0.000882
      1.57805     -4.92788      9.81838        -0.004423     -0.000747     -0.009310
      1.91911     -1.13624      7.52886        -0.000565     -0.000007     -0.000904
      1.82281     -0.45849      4.84301         0.001157      0.012220     -0.015767
     -2.11212      1.00404     12.23492        -0.004530      0.000507      0.001864
     -5.83500     -1.31837      7.22510        -0.001648      0.002286     -0.000577
     -1.66085      5.96682      7.20229        -0.014367      0.025828      0.010190
      3.42798      1.19584      3.55220        -0.042265     -0.003450     -0.008465
      3.75571      0.86751      6.55913        -0.007038     -0.002631     -0.003410
      4.56770      3.37787      6.98254        -0.003880      0.004636     -0.001363
     -4.60531     -1.81757      8.16265         0.001807     -0.011985     -0.003670
     -1.84811     -0.26502      8.21164        -0.000536      0.000675     -0.001459
     -1.84404     -0.32870     11.34848         0.002870     -0.001514     -0.001750
     -0.64080      5.02025      6.36263         0.007641     -0.011150     -0.010730
     -0.55494      1.95308      6.48741        -0.005066     -0.000996     -0.015581
     -0.51264      1.97708      3.32242        -0.174350      0.090489      0.042565
      0.73895     -1.95291      8.22894         0.000009      0.002306      0.001027
      0.77401     -1.94861     11.43914         0.001626     -0.002927      0.001263
      0.93668     -5.00445      8.33226         0.017638      0.010120      0.000377
      2.12959      0.28845      3.34159        -0.190485      0.109131     -0.047522
      4.98307      1.87310      6.45833         0.016465     -0.005061      0.015838
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30105611 eV

  ML energy  without entropy=     -320.30105611  ML energy(sigma->0) =     -320.30105611

      MLFF:  cpu time      0.0211: real time      0.0404
     LOOP+:  cpu time      0.0211: real time      0.0404
 Finite differences progress:
  Degree of freedom:  58/126
  Displacement:        2/  2
  Total:             116/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


 Subroutine INISYM returns: Found  1 space group operations
 (whereof  1 operations are pure point group operations),
 and found     1 'primitive' translations

 
 KPOINTS: auto k-points                           

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    1    1    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.61614   -14.34178   -11.91531    -0.32789    -0.22289    -0.04655
  in kB     -27.11422   -28.55919   -23.72730    -0.65293    -0.44385    -0.09269
  external pressure =      -26.47 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.47 kB
  Total+kin.   -27.114     -28.559     -23.727      -0.653      -0.444      -0.093
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925         0.000429      0.003884      0.005816
     -4.36816      2.20643      9.09076         0.000112      0.000298     -0.000238
      0.76779     -1.50740      4.81293        -0.003334     -0.003453      0.000480
     -0.18013     -1.04183      5.12405        -0.000222      0.000329      0.000591
      0.70327     -1.92676      3.79911         0.000266     -0.000305     -0.000667
      1.07692     -2.29111      5.51633         0.000597     -0.000098      0.000531
     -1.09942      5.14300      4.81561        -0.002128      0.003546      0.008359
     -4.19884     -3.35588      7.81085        -0.018938      0.037426      0.001845
     -3.33679     -0.84261      7.91664         0.001838      0.003922      0.000588
     -1.68333      0.12372      9.79044         0.000162      0.000299      0.000658
     -1.72128      1.34011      2.46286        -0.010600     -0.004764     -0.003191
     -1.65897      1.06724      7.30586         0.000153      0.000145      0.001527
     -0.88638      1.80959      4.88979        -0.008171     -0.002486      0.013798
     -0.79453      3.51148      6.92430        -0.001372      0.005754      0.001899
     -0.74456     -1.38999      7.80050         0.000410      0.000075      0.000380
     -0.51108     -1.06699     11.91221        -0.000764      0.000198      0.000112
     -4.57496      1.42801      9.90761         0.000402      0.000499      0.000966
      0.76767     -3.51115      7.72611         0.000314     -0.000747      0.000236
      0.88689      5.51608      6.58286        -0.004409      0.000151      0.001006
      0.83902      1.16139      2.95212         0.268911     -0.223360      0.011469
      0.90569     -1.86683      9.83541        -0.000316      0.000104     -0.000392
      0.94654      1.48419      6.78482         0.001635     -0.001316      0.000195
      1.57805     -4.92788      9.81838        -0.001177     -0.000399     -0.001746
      1.91911     -1.13624      7.52886        -0.000060      0.000976     -0.001667
      1.82281     -0.45849      4.84301        -0.008292      0.009356     -0.019763
     -2.11212      1.00404     12.23492        -0.000653     -0.000469      0.000094
     -5.83500     -1.31837      7.22510        -0.003548      0.003362     -0.001406
     -1.66085      5.96682      7.20229        -0.023427      0.022494      0.011705
      3.42798      1.19584      3.55220        -0.003692     -0.007245     -0.000963
      3.75571      0.86751      6.55913        -0.002241     -0.001443     -0.001113
      4.56770      3.37787      6.98254        -0.001239      0.000182     -0.000344
     -4.60531     -1.81757      8.16265         0.002849     -0.017125     -0.005589
     -1.84811     -0.26502      8.21164        -0.001912     -0.001794     -0.000843
     -1.84404     -0.32870     11.34848         0.001600      0.000289     -0.000591
     -0.64080      5.02025      6.36263         0.009029     -0.009758     -0.012234
     -0.55494      1.95308      6.48741        -0.001651     -0.001124     -0.008293
     -0.51264      1.97708      3.32242        -0.089337      0.082364      0.024981
      0.73895     -1.95291      8.22894        -0.001341     -0.001132      0.000361
      0.77401     -1.94861     11.43914         0.002263     -0.001164      0.001194
      0.93668     -5.00445      8.33226         0.002862      0.001922      0.000295
      2.12959      0.28845      3.34159        -0.110126      0.100787     -0.033266
      4.98307      1.87310      6.45833         0.005120     -0.000179      0.003219
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30227679 eV

  ML energy  without entropy=     -320.30227679  ML energy(sigma->0) =     -320.30227679

      MLFF:  cpu time      0.0197: real time      0.0240
     LOOP+:  cpu time      0.0197: real time      0.0240
 Finite differences progress:
  Degree of freedom:  59/126
  Displacement:        1/  2
  Total:             117/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


 Subroutine INISYM returns: Found  1 space group operations
 (whereof  1 operations are pure point group operations),
 and found     1 'primitive' translations

 
 KPOINTS: auto k-points                           

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    1    1    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.60008   -14.31305   -11.88222    -0.38859    -0.36694     0.17609
  in kB     -27.08222   -28.50198   -23.66141    -0.77381    -0.73070     0.35064
  external pressure =      -26.42 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.42 kB
  Total+kin.   -27.082     -28.502     -23.661      -0.774      -0.731       0.351
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925        -0.000357     -0.003451     -0.006067
     -4.36816      2.20643      9.09076         0.000010     -0.000003      0.000619
      0.76779     -1.50740      4.81293         0.004023      0.003161     -0.000449
     -0.18013     -1.04183      5.12405         0.000387     -0.000434     -0.000591
      0.70327     -1.92676      3.79911        -0.000085      0.000241      0.000689
      1.07692     -2.29111      5.51633        -0.000394      0.000047     -0.000503
     -1.09942      5.14300      4.81561         0.001639     -0.003623     -0.008450
     -4.19884     -3.35588      7.81085         0.018817     -0.036533     -0.001800
     -3.33679     -0.84261      7.91664        -0.002254     -0.003355     -0.000325
     -1.68333      0.12372      9.79044         0.000061     -0.000357     -0.000666
     -1.72128      1.34011      2.46286         0.011106      0.004742      0.003027
     -1.65897      1.06724      7.30586         0.000539     -0.000496     -0.001572
     -0.88638      1.80959      4.88979         0.007632      0.002832     -0.013967
     -0.79453      3.51148      6.92430         0.001000     -0.005637     -0.001860
     -0.74456     -1.38999      7.80050        -0.001105     -0.000944     -0.000254
     -0.51108     -1.06699     11.91221         0.000584     -0.000578     -0.000059
     -4.57496      1.42801      9.90761         0.000019      0.000608      0.000316
      0.76767     -3.51115      7.72611         0.000232      0.000626     -0.000517
      0.88689      5.51608      6.58286         0.004262     -0.000363     -0.001458
      0.83902      1.14139      2.95212        -0.269555      0.223571     -0.012813
      0.90569     -1.86683      9.83541        -0.000052     -0.000510      0.000348
      0.94654      1.48419      6.78482        -0.001319      0.001984     -0.001234
      1.57805     -4.92788      9.81838         0.001213      0.000341      0.001742
      1.91911     -1.13624      7.52886        -0.000794     -0.000361      0.001791
      1.82281     -0.45849      4.84301         0.008911     -0.009522      0.019916
     -2.11212      1.00404     12.23492         0.000605      0.000108     -0.000010
     -5.83500     -1.31837      7.22510         0.003477     -0.003516      0.001148
     -1.66085      5.96682      7.20229         0.023809     -0.022485     -0.012063
      3.42798      1.19584      3.55220         0.003565      0.007537      0.000973
      3.75571      0.86751      6.55913         0.002528      0.001117      0.001319
      4.56770      3.37787      6.98254         0.001254     -0.000479      0.000426
     -4.60531     -1.81757      8.16265        -0.003150      0.017281      0.005535
     -1.84811     -0.26502      8.21164         0.001780      0.001461      0.000929
     -1.84404     -0.32870     11.34848        -0.001695     -0.000726      0.000447
     -0.64080      5.02025      6.36263        -0.009491      0.009853      0.012002
     -0.55494      1.95308      6.48741         0.001736      0.001469      0.007966
     -0.51264      1.97708      3.32242         0.085998     -0.081367     -0.023927
      0.73895     -1.95291      8.22894         0.000668      0.000844     -0.000468
      0.77401     -1.94861     11.43914        -0.002506      0.000652     -0.001286
      0.93668     -5.00445      8.33226        -0.002576     -0.001984     -0.000400
      2.12959      0.28845      3.34159         0.114340     -0.101634      0.034803
      4.98307      1.87310      6.45833        -0.004860     -0.000117     -0.003254
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30227548 eV

  ML energy  without entropy=     -320.30227548  ML energy(sigma->0) =     -320.30227548

      MLFF:  cpu time      0.0195: real time      0.0316
     LOOP+:  cpu time      0.0195: real time      0.0316
 Finite differences progress:
  Degree of freedom:  59/126
  Displacement:        2/  2
  Total:             118/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


 Subroutine INISYM returns: Found  1 space group operations
 (whereof  1 operations are pure point group operations),
 and found     1 'primitive' translations

 
 KPOINTS: auto k-points                           

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    1    1    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.47558   -14.27825   -11.84463    -0.45046    -0.31617     0.05422
  in kB     -26.83431   -28.43269   -23.58656    -0.89701    -0.62960     0.10796
  external pressure =      -26.28 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.28 kB
  Total+kin.   -26.834     -28.433     -23.587      -0.897      -0.630       0.108
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925        -0.002548     -0.001627     -0.006076
     -4.36816      2.20643      9.09076         0.000612      0.000668     -0.000647
      0.76779     -1.50740      4.81293         0.004296      0.003281      0.001289
     -0.18013     -1.04183      5.12405        -0.000930     -0.000147     -0.000473
      0.70327     -1.92676      3.79911        -0.000535     -0.000848     -0.000278
      1.07692     -2.29111      5.51633        -0.000260     -0.000121     -0.000348
     -1.09942      5.14300      4.81561        -0.000513      0.000656      0.000175
     -4.19884     -3.35588      7.81085         0.001239     -0.003107     -0.004954
     -3.33679     -0.84261      7.91664        -0.000654     -0.000087      0.000581
     -1.68333      0.12372      9.79044        -0.000047     -0.000195      0.000543
     -1.72128      1.34011      2.46286         0.011700     -0.002286     -0.003277
     -1.65897      1.06724      7.30586        -0.000900     -0.001668      0.003296
     -0.88638      1.80959      4.88979        -0.015363      0.008669      0.015405
     -0.79453      3.51148      6.92430        -0.000822      0.004551      0.002165
     -0.74456     -1.38999      7.80050        -0.000635     -0.001422      0.000194
     -0.51108     -1.06699     11.91221        -0.000047     -0.000148      0.000311
     -4.57496      1.42801      9.90761        -0.000438      0.000230      0.001571
      0.76767     -3.51115      7.72611         0.000240      0.000212     -0.000361
      0.88689      5.51608      6.58286        -0.001246      0.000686     -0.000057
      0.83902      1.15139      2.96212        -0.010957      0.012217     -0.080548
      0.90569     -1.86683      9.83541        -0.000087     -0.000261      0.000183
      0.94654      1.48419      6.78482         0.001347      0.000553      0.001596
      1.57805     -4.92788      9.81838         0.001371      0.000223      0.001102
      1.91911     -1.13624      7.52886        -0.000437     -0.000433      0.001509
      1.82281     -0.45849      4.84301         0.010069     -0.015461      0.011019
     -2.11212      1.00404     12.23492         0.000686     -0.000343     -0.000434
     -5.83500     -1.31837      7.22510        -0.000050      0.000063      0.000244
     -1.66085      5.96682      7.20229        -0.009067      0.011685     -0.001915
      3.42798      1.19584      3.55220         0.004747      0.000903     -0.006053
      3.75571      0.86751      6.55913         0.002884      0.001022      0.000911
      4.56770      3.37787      6.98254         0.000919     -0.000745      0.000312
     -4.60531     -1.81757      8.16265         0.000166     -0.000667     -0.001006
     -1.84811     -0.26502      8.21164         0.000790      0.001877     -0.001766
     -1.84404     -0.32870     11.34848         0.000393     -0.000104      0.000068
     -0.64080      5.02025      6.36263         0.002532     -0.005707     -0.002119
     -0.55494      1.95308      6.48741        -0.002296     -0.001326     -0.012493
     -0.51264      1.97708      3.32242        -0.041710      0.026192      0.039748
      0.73895     -1.95291      8.22894         0.000329      0.000635     -0.000758
      0.77401     -1.94861     11.43914        -0.000289      0.000177     -0.000211
      0.93668     -5.00445      8.33226        -0.002628     -0.001897      0.000030
      2.12959      0.28845      3.34159         0.052374     -0.035714      0.043695
      4.98307      1.87310      6.45833        -0.004239     -0.000186     -0.002173
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30299158 eV

  ML energy  without entropy=     -320.30299158  ML energy(sigma->0) =     -320.30299158

      MLFF:  cpu time      0.0198: real time      0.0230
     LOOP+:  cpu time      0.0198: real time      0.0230
 Finite differences progress:
  Degree of freedom:  60/126
  Displacement:        1/  2
  Total:             119/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


 Subroutine INISYM returns: Found  1 space group operations
 (whereof  1 operations are pure point group operations),
 and found     1 'primitive' translations

 
 KPOINTS: auto k-points                           

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    1    1    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.75045   -14.37461   -11.95487    -0.26328    -0.27338     0.07449
  in kB     -27.38166   -28.62457   -23.80607    -0.52427    -0.54438     0.14834
  external pressure =      -26.60 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.60 kB
  Total+kin.   -27.382     -28.625     -23.806      -0.524      -0.544       0.148
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925         0.002606      0.002068      0.005887
     -4.36816      2.20643      9.09076        -0.000488     -0.000358      0.001019
      0.76779     -1.50740      4.81293        -0.003612     -0.003559     -0.001231
     -0.18013     -1.04183      5.12405         0.001071      0.000013      0.000486
      0.70327     -1.92676      3.79911         0.000698      0.000727      0.000280
      1.07692     -2.29111      5.51633         0.000460      0.000056      0.000379
     -1.09942      5.14300      4.81561         0.000034     -0.000748     -0.000276
     -4.19884     -3.35588      7.81085        -0.000971      0.003259      0.005028
     -3.33679     -0.84261      7.91664         0.000229      0.000637     -0.000312
     -1.68333      0.12372      9.79044         0.000261      0.000130     -0.000548
     -1.72128      1.34011      2.46286        -0.011312      0.002325      0.003121
     -1.65897      1.06724      7.30586         0.001579      0.001305     -0.003321
     -0.88638      1.80959      4.88979         0.014526     -0.008113     -0.015343
     -0.79453      3.51148      6.92430         0.000452     -0.004415     -0.002113
     -0.74456     -1.38999      7.80050        -0.000066      0.000551     -0.000070
     -0.51108     -1.06699     11.91221        -0.000129     -0.000235     -0.000260
     -4.57496      1.42801      9.90761         0.000877      0.000858     -0.000305
      0.76767     -3.51115      7.72611         0.000308     -0.000324      0.000078
      0.88689      5.51608      6.58286         0.001084     -0.000906     -0.000397
      0.83902      1.15139      2.94212         0.011116     -0.012055      0.082487
      0.90569     -1.86683      9.83541        -0.000282     -0.000142     -0.000222
      0.94654      1.48419      6.78482        -0.001023      0.000114     -0.002604
      1.57805     -4.92788      9.81838        -0.001336     -0.000279     -0.001100
      1.91911     -1.13624      7.52886        -0.000421      0.001045     -0.001385
      1.82281     -0.45849      4.84301        -0.009430      0.015008     -0.010863
     -2.11212      1.00404     12.23492        -0.000719     -0.000021      0.000515
     -5.83500     -1.31837      7.22510        -0.000010     -0.000227     -0.000498
     -1.66085      5.96682      7.20229         0.009074     -0.011360      0.001791
      3.42798      1.19584      3.55220        -0.004764     -0.000642      0.006058
      3.75571      0.86751      6.55913        -0.002588     -0.001345     -0.000684
      4.56770      3.37787      6.98254        -0.000887      0.000447     -0.000225
     -4.60531     -1.81757      8.16265        -0.000487      0.000971      0.000963
     -1.84811     -0.26502      8.21164        -0.000891     -0.002165      0.001847
     -1.84404     -0.32870     11.34848        -0.000470     -0.000321     -0.000212
     -0.64080      5.02025      6.36263        -0.002944      0.005719      0.001856
     -0.55494      1.95308      6.48741         0.002372      0.001662      0.012160
     -0.51264      1.97708      3.32242         0.042083     -0.025939     -0.040346
      0.73895     -1.95291      8.22894        -0.000989     -0.000915      0.000650
      0.77401     -1.94861     11.43914         0.000008     -0.000685      0.000100
      0.93668     -5.00445      8.33226         0.002936      0.001839     -0.000143
      2.12959      0.28845      3.34159        -0.052438      0.036139     -0.044373
      4.98307      1.87310      6.45833         0.004486     -0.000116      0.002124
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30298039 eV

  ML energy  without entropy=     -320.30298039  ML energy(sigma->0) =     -320.30298039

      MLFF:  cpu time      0.0209: real time      0.0222
     LOOP+:  cpu time      0.0209: real time      0.0222
 Finite differences progress:
  Degree of freedom:  60/126
  Displacement:        2/  2
  Total:             120/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


 Subroutine INISYM returns: Found  1 space group operations
 (whereof  1 operations are pure point group operations),
 and found     1 'primitive' translations

 
 KPOINTS: auto k-points                           

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    1    1    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.63100   -14.32920   -11.97876    -0.34508    -0.29583     0.05812
  in kB     -27.14380   -28.53415   -23.85364    -0.68717    -0.58909     0.11573
  external pressure =      -26.51 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.51 kB
  Total+kin.   -27.144     -28.534     -23.854      -0.687      -0.589       0.116
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925        -0.000046     -0.004151      0.002410
     -4.36816      2.20643      9.09076        -0.000154      0.000025      0.000223
      0.76779     -1.50740      4.81293         0.000696     -0.000003      0.000259
     -0.18013     -1.04183      5.12405         0.000135      0.000008      0.000182
      0.70327     -1.92676      3.79911         0.000066     -0.000062     -0.000056
      1.07692     -2.29111      5.51633        -0.000006     -0.000154      0.000263
     -1.09942      5.14300      4.81561         0.001361     -0.000186      0.002890
     -4.19884     -3.35588      7.81085         0.001418     -0.001340      0.000926
     -3.33679     -0.84261      7.91664         0.004929      0.001083      0.000859
     -1.68333      0.12372      9.79044         0.002494     -0.002292      0.000479
     -1.72128      1.34011      2.46286         0.000016      0.000435      0.000070
     -1.65897      1.06724      7.30586         0.000803     -0.002653      0.001054
     -0.88638      1.80959      4.88979        -0.000232     -0.000122      0.000458
     -0.79453      3.51148      6.92430         0.000155     -0.000128      0.000209
     -0.74456     -1.38999      7.80050         0.007351     -0.007586      0.016120
     -0.51108     -1.06699     11.91221         0.005057     -0.007131     -0.014943
     -4.57496      1.42801      9.90761         0.000708      0.000514      0.000605
      0.76767     -3.51115      7.72611        -0.005805     -0.000012     -0.000055
      0.88689      5.51608      6.58286         0.003218      0.000779     -0.000312
      0.83902      1.15139      2.95212         0.000369     -0.000088      0.000453
      0.91569     -1.86683      9.83541        -0.052550     -0.000399     -0.003171
      0.94654      1.48419      6.78482        -0.000766      0.001152     -0.000611
      1.57805     -4.92788      9.81838        -0.001075     -0.001890     -0.000167
      1.91911     -1.13624      7.52886        -0.002037      0.006903     -0.015566
      1.82281     -0.45849      4.84301         0.000052      0.000419     -0.001876
     -2.11212      1.00404     12.23492         0.001427     -0.002517     -0.001316
     -5.83500     -1.31837      7.22510         0.003951      0.000988      0.017176
     -1.66085      5.96682      7.20229         0.000590      0.000359      0.000008
      3.42798      1.19584      3.55220         0.000230      0.000277     -0.000290
      3.75571      0.86751      6.55913         0.000841      0.000907     -0.000222
      4.56770      3.37787      6.98254        -0.007009      0.002422     -0.001676
     -4.60531     -1.81757      8.16265        -0.008800      0.001413     -0.005011
     -1.84811     -0.26502      8.21164        -0.008577      0.006151      0.000033
     -1.84404     -0.32870     11.34848        -0.008692      0.004672     -0.000589
     -0.64080      5.02025      6.36263        -0.002561     -0.000764     -0.001173
     -0.55494      1.95308      6.48741         0.001133      0.001360     -0.001376
     -0.51264      1.97708      3.32242        -0.000272      0.001399     -0.000530
      0.73895     -1.95291      8.22894         0.029729      0.000867      0.024918
      0.77401     -1.94861     11.43914         0.030502     -0.000150     -0.021600
      0.93668     -5.00445      8.33226         0.000526      0.000922      0.002556
      2.12959      0.28845      3.34159        -0.000050     -0.000087      0.000337
      4.98307      1.87310      6.45833         0.000877     -0.001342     -0.001949
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30313054 eV

  ML energy  without entropy=     -320.30313054  ML energy(sigma->0) =     -320.30313054

      MLFF:  cpu time      0.0195: real time      0.0326
     LOOP+:  cpu time      0.0195: real time      0.0326
 Finite differences progress:
  Degree of freedom:  61/126
  Displacement:        1/  2
  Total:             121/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


 Subroutine INISYM returns: Found  1 space group operations
 (whereof  1 operations are pure point group operations),
 and found     1 'primitive' translations

 
 KPOINTS: auto k-points                           

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    1    1    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.59589   -14.32358   -11.82208    -0.36914    -0.29379     0.07120
  in kB     -27.07389   -28.52296   -23.54164    -0.73507    -0.58504     0.14178
  external pressure =      -26.38 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.38 kB
  Total+kin.   -27.074     -28.523     -23.542      -0.735      -0.585       0.142
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925         0.000118      0.004637     -0.002647
     -4.36816      2.20643      9.09076         0.000282      0.000283      0.000144
      0.76779     -1.50740      4.81293        -0.000051     -0.000297     -0.000216
     -0.18013     -1.04183      5.12405         0.000017     -0.000132     -0.000158
      0.70327     -1.92676      3.79911         0.000101     -0.000030      0.000066
      1.07692     -2.29111      5.51633         0.000197      0.000102     -0.000233
     -1.09942      5.14300      4.81561        -0.001842      0.000106     -0.003018
     -4.19884     -3.35588      7.81085        -0.001188      0.001574     -0.000858
     -3.33679     -0.84261      7.91664        -0.005345     -0.000523     -0.000594
     -1.68333      0.12372      9.79044        -0.002283      0.002233     -0.000489
     -1.72128      1.34011      2.46286         0.000338     -0.000356     -0.000294
     -1.65897      1.06724      7.30586        -0.000110      0.002282     -0.001081
     -0.88638      1.80959      4.88979        -0.000341      0.000571     -0.000540
     -0.79453      3.51148      6.92430        -0.000515      0.000237     -0.000151
     -0.74456     -1.38999      7.80050        -0.008097      0.006748     -0.016207
     -0.51108     -1.06699     11.91221        -0.005191      0.006802      0.015152
     -4.57496      1.42801      9.90761        -0.000276      0.000583      0.000658
      0.76767     -3.51115      7.72611         0.006354     -0.000034     -0.000219
      0.88689      5.51608      6.58286        -0.003324     -0.000993     -0.000137
      0.83902      1.15139      2.95212        -0.000315      0.000176      0.000258
      0.89569     -1.86683      9.83541         0.051447     -0.000270      0.003265
      0.94654      1.48419      6.78482         0.001090     -0.000502     -0.000395
      1.57805     -4.92788      9.81838         0.001112      0.001834      0.000146
      1.91911     -1.13624      7.52886         0.001162     -0.006270      0.015645
      1.82281     -0.45849      4.84301         0.000496     -0.000645      0.001928
     -2.11212      1.00404     12.23492        -0.001441      0.002150      0.001383
     -5.83500     -1.31837      7.22510        -0.004056     -0.001085     -0.017332
     -1.66085      5.96682      7.20229        -0.000567     -0.000030     -0.000166
      3.42798      1.19584      3.55220        -0.000215      0.000015      0.000306
      3.75571      0.86751      6.55913        -0.000572     -0.001229      0.000446
      4.56770      3.37787      6.98254         0.007022     -0.002632      0.001750
     -4.60531     -1.81757      8.16265         0.008533     -0.001219      0.004972
     -1.84811     -0.26502      8.21164         0.008417     -0.006398      0.000084
     -1.84404     -0.32870     11.34848         0.008530     -0.005051      0.000398
     -0.64080      5.02025      6.36263         0.002101      0.000805      0.000933
     -0.55494      1.95308      6.48741        -0.001058     -0.001022      0.000978
     -0.51264      1.97708      3.32242         0.000361     -0.001021      0.000699
      0.73895     -1.95291      8.22894        -0.029959     -0.001170     -0.023897
      0.77401     -1.94861     11.43914        -0.030372     -0.000357      0.020256
      0.93668     -5.00445      8.33226        -0.000276     -0.001099     -0.002590
      2.12959      0.28845      3.34159         0.000282      0.000286     -0.000149
      4.98307      1.87310      6.45833        -0.000567      0.000940      0.001906
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30313665 eV

  ML energy  without entropy=     -320.30313665  ML energy(sigma->0) =     -320.30313665

      MLFF:  cpu time      0.0195: real time      0.0238
     LOOP+:  cpu time      0.0195: real time      0.0238
 Finite differences progress:
  Degree of freedom:  61/126
  Displacement:        2/  2
  Total:             122/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


 Subroutine INISYM returns: Found  1 space group operations
 (whereof  1 operations are pure point group operations),
 and found     1 'primitive' translations

 
 KPOINTS: auto k-points                           

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    1    1    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.59808   -14.35147   -11.93839    -0.36282    -0.28832     0.05988
  in kB     -27.07825   -28.57848   -23.77325    -0.72249    -0.57414     0.11924
  external pressure =      -26.48 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.48 kB
  Total+kin.   -27.078     -28.578     -23.773      -0.722      -0.574       0.119
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925        -0.002616     -0.003974      0.002610
     -4.36816      2.20643      9.09076         0.000130     -0.000122      0.000061
      0.76779     -1.50740      4.81293         0.000639      0.000216      0.000536
     -0.18013     -1.04183      5.12405        -0.000027     -0.000132      0.000057
      0.70327     -1.92676      3.79911         0.000022     -0.000079     -0.000083
      1.07692     -2.29111      5.51633         0.000164      0.000104      0.000046
     -1.09942      5.14300      4.81561        -0.000301     -0.000441      0.001104
     -4.19884     -3.35588      7.81085         0.000091     -0.001077     -0.000516
     -3.33679     -0.84261      7.91664        -0.000651      0.000155      0.000103
     -1.68333      0.12372      9.79044        -0.002665      0.001168     -0.000217
     -1.72128      1.34011      2.46286        -0.001933      0.001563     -0.001496
     -1.65897      1.06724      7.30586         0.000287      0.000677     -0.000632
     -0.88638      1.80959      4.88979        -0.000602      0.000595     -0.000894
     -0.79453      3.51148      6.92430        -0.000331      0.000458     -0.000126
     -0.74456     -1.38999      7.80050        -0.005032     -0.004701     -0.006164
     -0.51108     -1.06699     11.91221        -0.008611     -0.002089      0.010221
     -4.57496      1.42801      9.90761         0.000062      0.000700      0.000756
      0.76767     -3.51115      7.72611         0.000510      0.008871      0.016348
      0.88689      5.51608      6.58286        -0.001773     -0.000452      0.000053
      0.83902      1.15139      2.95212         0.000098      0.000355      0.000295
      0.90569     -1.85683      9.83541        -0.000377     -0.051687      0.002040
      0.94654      1.48419      6.78482         0.000377      0.001222     -0.001568
      1.57805     -4.92788      9.81838        -0.000539      0.005131     -0.000001
      1.91911     -1.13624      7.52886         0.003419     -0.001998     -0.012074
      1.82281     -0.45849      4.84301         0.000617      0.000430     -0.001048
     -2.11212      1.00404     12.23492        -0.002443      0.004017      0.002368
     -5.83500     -1.31837      7.22510         0.004487     -0.005074      0.007019
     -1.66085      5.96682      7.20229         0.000158      0.000531      0.000147
      3.42798      1.19584      3.55220         0.002094      0.002584      0.000003
      3.75571      0.86751      6.55913         0.002731      0.003043     -0.000663
      4.56770      3.37787      6.98254         0.000683      0.009849     -0.017400
     -4.60531     -1.81757      8.16265        -0.001428      0.002420     -0.001161
     -1.84811     -0.26502      8.21164         0.002786     -0.001824      0.001662
     -1.84404     -0.32870     11.34848         0.006476     -0.003844     -0.001769
     -0.64080      5.02025      6.36263         0.000692      0.000425     -0.000209
     -0.55494      1.95308      6.48741         0.000180     -0.001342      0.001136
     -0.51264      1.97708      3.32242         0.002049      0.000256      0.001810
      0.73895     -1.95291      8.22894         0.000892      0.029299      0.012058
      0.77401     -1.94861     11.43914        -0.000292      0.028929     -0.014129
      0.93668     -5.00445      8.33226         0.000631     -0.011575     -0.001849
      2.12959      0.28845      3.34159        -0.001691     -0.001277      0.000356
      4.98307      1.87310      6.45833         0.001038     -0.011310      0.001208
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30313435 eV

  ML energy  without entropy=     -320.30313435  ML energy(sigma->0) =     -320.30313435

      MLFF:  cpu time      0.0198: real time      0.0317
     LOOP+:  cpu time      0.0198: real time      0.0317
 Finite differences progress:
  Degree of freedom:  62/126
  Displacement:        1/  2
  Total:             123/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


 Subroutine INISYM returns: Found  1 space group operations
 (whereof  1 operations are pure point group operations),
 and found     1 'primitive' translations

 
 KPOINTS: auto k-points                           

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    1    1    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.62745   -14.30212   -11.86309    -0.35118    -0.30130     0.06911
  in kB     -27.13673   -28.48021   -23.62331    -0.69931    -0.59999     0.13762
  external pressure =      -26.41 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.41 kB
  Total+kin.   -27.137     -28.480     -23.623      -0.699      -0.600       0.138
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925         0.002675      0.004454     -0.002837
     -4.36816      2.20643      9.09076         0.000001      0.000429      0.000308
      0.76779     -1.50740      4.81293         0.000011     -0.000517     -0.000493
     -0.18013     -1.04183      5.12405         0.000181      0.000006     -0.000029
      0.70327     -1.92676      3.79911         0.000146     -0.000012      0.000093
      1.07692     -2.29111      5.51633         0.000029     -0.000151     -0.000016
     -1.09942      5.14300      4.81561        -0.000185      0.000361     -0.001239
     -4.19884     -3.35588      7.81085         0.000136      0.001305      0.000575
     -3.33679     -0.84261      7.91664         0.000238      0.000401      0.000160
     -1.68333      0.12372      9.79044         0.002866     -0.001248      0.000212
     -1.72128      1.34011      2.46286         0.002278     -0.001494      0.001278
     -1.65897      1.06724      7.30586         0.000406     -0.001064      0.000605
     -0.88638      1.80959      4.88979         0.000027     -0.000142      0.000803
     -0.79453      3.51148      6.92430        -0.000030     -0.000347      0.000181
     -0.74456     -1.38999      7.80050         0.004345      0.003735      0.006297
     -0.51108     -1.06699     11.91221         0.008433      0.001637     -0.010127
     -4.57496      1.42801      9.90761         0.000368      0.000397      0.000507
      0.76767     -3.51115      7.72611         0.000035     -0.009002     -0.016863
      0.88689      5.51608      6.58286         0.001664      0.000235     -0.000512
      0.83902      1.15139      2.95212        -0.000047     -0.000259      0.000414
      0.90569     -1.87683      9.83541        -0.000248      0.051061     -0.002105
      0.94654      1.48419      6.78482        -0.000048     -0.000578      0.000559
      1.57805     -4.92788      9.81838         0.000580     -0.005263     -0.000005
      1.91911     -1.13624      7.52886        -0.004233      0.002536      0.012185
      1.82281     -0.45849      4.84301        -0.000068     -0.000651      0.001107
     -2.11212      1.00404     12.23492         0.002429     -0.004381     -0.002305
     -5.83500     -1.31837      7.22510        -0.004585      0.004913     -0.007298
     -1.66085      5.96682      7.20229        -0.000131     -0.000202     -0.000307
      3.42798      1.19584      3.55220        -0.002081     -0.002292      0.000012
      3.75571      0.86751      6.55913        -0.002455     -0.003374      0.000895
      4.56770      3.37787      6.98254        -0.000709     -0.010157      0.017723
     -4.60531     -1.81757      8.16265         0.001179     -0.002228      0.001144
     -1.84811     -0.26502      8.21164        -0.002945      0.001594     -0.001524
     -1.84404     -0.32870     11.34848        -0.006629      0.003460      0.001563
     -0.64080      5.02025      6.36263        -0.001150     -0.000385     -0.000015
     -0.55494      1.95308      6.48741        -0.000109      0.001684     -0.001532
     -0.51264      1.97708      3.32242        -0.001951      0.000117     -0.001633
      0.73895     -1.95291      8.22894        -0.001433     -0.029282     -0.010852
      0.77401     -1.94861     11.43914         0.000162     -0.029110      0.012692
      0.93668     -5.00445      8.33226        -0.000360      0.011419      0.001862
      2.12959      0.28845      3.34159         0.001911      0.001466     -0.000169
      4.98307      1.87310      6.45833        -0.000704      0.010929     -0.001311
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30313910 eV

  ML energy  without entropy=     -320.30313910  ML energy(sigma->0) =     -320.30313910

      MLFF:  cpu time      0.0196: real time      0.0308
     LOOP+:  cpu time      0.0196: real time      0.0308
 Finite differences progress:
  Degree of freedom:  62/126
  Displacement:        2/  2
  Total:             124/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


 Subroutine INISYM returns: Found  1 space group operations
 (whereof  1 operations are pure point group operations),
 and found     1 'primitive' translations

 
 KPOINTS: auto k-points                           

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    1    1    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.62641   -14.30255   -11.86128    -0.35197    -0.35646    -0.04904
  in kB     -27.13466   -28.48108   -23.61970    -0.70090    -0.70984    -0.09766
  external pressure =      -26.41 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.41 kB
  Total+kin.   -27.135     -28.481     -23.620      -0.701      -0.710      -0.098
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925         0.004267      0.015267     -0.009263
     -4.36816      2.20643      9.09076        -0.000190     -0.000213     -0.000171
      0.76779     -1.50740      4.81293         0.000090     -0.000688     -0.001716
     -0.18013     -1.04183      5.12405         0.000136      0.000149      0.000734
      0.70327     -1.92676      3.79911         0.000036     -0.000145     -0.000530
      1.07692     -2.29111      5.51633         0.000126      0.000284     -0.000485
     -1.09942      5.14300      4.81561         0.001564     -0.000792      0.006240
     -4.19884     -3.35588      7.81085         0.004021     -0.003921      0.001281
     -3.33679     -0.84261      7.91664         0.009884      0.001411      0.000519
     -1.68333      0.12372      9.79044        -0.000048      0.000416     -0.005817
     -1.72128      1.34011      2.46286         0.002833     -0.003465      0.000654
     -1.65897      1.06724      7.30586         0.002214     -0.004132      0.000931
     -0.88638      1.80959      4.88979         0.000202     -0.000596      0.001067
     -0.79453      3.51148      6.92430        -0.000277     -0.000859      0.000455
     -0.74456     -1.38999      7.80050         0.027359     -0.012899      0.018463
     -0.51108     -1.06699     11.91221        -0.028179      0.015268      0.020229
     -4.57496      1.42801      9.90761         0.000290      0.000681      0.000683
      0.76767     -3.51115      7.72611         0.001421      0.029258      0.018192
      0.88689      5.51608      6.58286        -0.004953     -0.000533     -0.000867
      0.83902      1.15139      2.95212         0.000811     -0.000326      0.000556
      0.90569     -1.86683      9.84541        -0.001593      0.002890     -0.662101
      0.94654      1.48419      6.78482         0.001103     -0.004073      0.000826
      1.57805     -4.92788      9.81838        -0.000053     -0.000148     -0.005863
      1.91911     -1.13624      7.52886        -0.015231     -0.017539      0.035152
      1.82281     -0.45849      4.84301         0.000750     -0.000676      0.004603
     -2.11212      1.00404     12.23492        -0.005438      0.008936      0.001710
     -5.83500     -1.31837      7.22510         0.024579      0.002863      0.031889
     -1.66085      5.96682      7.20229        -0.000298      0.000638      0.000657
      3.42798      1.19584      3.55220         0.002201      0.003920     -0.000868
      3.75571      0.86751      6.55913        -0.004565     -0.006788      0.000156
      4.56770      3.37787      6.98254        -0.001613     -0.032089      0.019785
     -4.60531     -1.81757      8.16265        -0.019699      0.004937     -0.011112
     -1.84811     -0.26502      8.21164        -0.016256      0.012060      0.006777
     -1.84404     -0.32870     11.34848         0.018511     -0.011948      0.008636
     -0.64080      5.02025      6.36263         0.000826      0.000647     -0.002141
     -0.55494      1.95308      6.48741        -0.000548      0.003158     -0.001926
     -0.51264      1.97708      3.32242        -0.002423      0.002977     -0.001675
      0.73895     -1.95291      8.22894         0.020448      0.011646      0.242221
      0.77401     -1.94861     11.43914        -0.021347     -0.012874      0.266714
      0.93668     -5.00445      8.33226         0.003114     -0.022111      0.008250
      2.12959      0.28845      3.34159        -0.000945     -0.000713     -0.000983
      4.98307      1.87310      6.45833        -0.003127      0.020125      0.008141
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30008335 eV

  ML energy  without entropy=     -320.30008335  ML energy(sigma->0) =     -320.30008335

      MLFF:  cpu time      0.0191: real time      0.0358
     LOOP+:  cpu time      0.0191: real time      0.0358
 Finite differences progress:
  Degree of freedom:  63/126
  Displacement:        1/  2
  Total:             125/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


 Subroutine INISYM returns: Found  1 space group operations
 (whereof  1 operations are pure point group operations),
 and found     1 'primitive' translations

 
 KPOINTS: auto k-points                           

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    1    1    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.59809   -14.35038   -11.89115    -0.36117    -0.23303     0.17872
  in kB     -27.07826   -28.57632   -23.67919    -0.71921    -0.46404     0.35589
  external pressure =      -26.44 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.44 kB
  Total+kin.   -27.078     -28.576     -23.679      -0.719      -0.464       0.356
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925        -0.004221     -0.014892      0.009107
     -4.36816      2.20643      9.09076         0.000320      0.000518      0.000543
      0.76779     -1.50740      4.81293         0.000558      0.000390      0.001760
     -0.18013     -1.04183      5.12405         0.000029     -0.000279     -0.000687
      0.70327     -1.92676      3.79911         0.000130      0.000053      0.000561
      1.07692     -2.29111      5.51633         0.000071     -0.000340      0.000438
     -1.09942      5.14300      4.81561        -0.002019      0.000718     -0.006319
     -4.19884     -3.35588      7.81085        -0.003741      0.004115     -0.001209
     -3.33679     -0.84261      7.91664        -0.010286     -0.000843     -0.000245
     -1.68333      0.12372      9.79044         0.000331     -0.000518      0.005798
     -1.72128      1.34011      2.46286        -0.002470      0.003529     -0.000883
     -1.65897      1.06724      7.30586        -0.001515      0.003749     -0.000949
     -0.88638      1.80959      4.88979        -0.000777      0.001046     -0.001154
     -0.79453      3.51148      6.92430        -0.000086      0.000969     -0.000394
     -0.74456     -1.38999      7.80050        -0.028282      0.012124     -0.018461
     -0.51108     -1.06699     11.91221         0.027824     -0.015581     -0.020115
     -4.57496      1.42801      9.90761         0.000141      0.000420      0.000580
      0.76767     -3.51115      7.72611        -0.000876     -0.029613     -0.018605
      0.88689      5.51608      6.58286         0.004827      0.000320      0.000403
      0.83902      1.15139      2.95212        -0.000757      0.000413      0.000151
      0.90569     -1.86683      9.82541         0.004852     -0.001253      0.661937
      0.94654      1.48419      6.78482        -0.000783      0.004726     -0.001822
      1.57805     -4.92788      9.81838         0.000089      0.000212      0.005829
      1.91911     -1.13624      7.52886         0.014682      0.018440     -0.035508
      1.82281     -0.45849      4.84301        -0.000210      0.000447     -0.004553
     -2.11212      1.00404     12.23492         0.005428     -0.009297     -0.001641
     -5.83500     -1.31837      7.22510        -0.024431     -0.002958     -0.031809
     -1.66085      5.96682      7.20229         0.000323     -0.000308     -0.000812
      3.42798      1.19584      3.55220        -0.002183     -0.003626      0.000895
      3.75571      0.86751      6.55913         0.004849      0.006463      0.000057
      4.56770      3.37787      6.98254         0.001585      0.031637     -0.019615
     -4.60531     -1.81757      8.16265         0.019308     -0.004713      0.010987
     -1.84811     -0.26502      8.21164         0.016141     -0.012392     -0.006731
     -1.84404     -0.32870     11.34848        -0.018610      0.011525     -0.008740
     -0.64080      5.02025      6.36263        -0.001282     -0.000606      0.001885
     -0.55494      1.95308      6.48741         0.000624     -0.002825      0.001529
     -0.51264      1.97708      3.32242         0.002509     -0.002578      0.001846
      0.73895     -1.95291      8.22894        -0.023296     -0.013078     -0.259631
      0.77401     -1.94861     11.43914         0.019523      0.011369     -0.249118
      0.93668     -5.00445      8.33226        -0.002892      0.022040     -0.008376
      2.12959      0.28845      3.34159         0.001178      0.000916      0.001179
      4.98307      1.87310      6.45833         0.003397     -0.020435     -0.008105
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30008418 eV

  ML energy  without entropy=     -320.30008418  ML energy(sigma->0) =     -320.30008418

      MLFF:  cpu time      0.0193: real time      0.0418
     LOOP+:  cpu time      0.0193: real time      0.0418
 Finite differences progress:
  Degree of freedom:  63/126
  Displacement:        2/  2
  Total:             126/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


 Subroutine INISYM returns: Found  1 space group operations
 (whereof  1 operations are pure point group operations),
 and found     1 'primitive' translations

 
 KPOINTS: auto k-points                           

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    1    1    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.96664   -14.23976   -11.92906    -0.36727    -0.25500    -0.04926
  in kB     -27.81217   -28.35604   -23.75468    -0.73135    -0.50778    -0.09809
  external pressure =      -26.64 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.64 kB
  Total+kin.   -27.812     -28.356     -23.755      -0.731      -0.508      -0.098
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925         0.098072     -0.082439     -0.011680
     -4.36816      2.20643      9.09076        -0.000509      0.000775      0.000378
      0.76779     -1.50740      4.81293         0.003651      0.002268      0.000965
     -0.18013     -1.04183      5.12405        -0.000269     -0.001154     -0.000516
      0.70327     -1.92676      3.79911        -0.000201     -0.000224      0.000051
      1.07692     -2.29111      5.51633        -0.000167      0.000088     -0.000098
     -1.09942      5.14300      4.81561         0.000556     -0.003364      0.003344
     -4.19884     -3.35588      7.81085        -0.000309     -0.001844      0.003020
     -3.33679     -0.84261      7.91664         0.004082      0.004507     -0.000950
     -1.68333      0.12372      9.79044        -0.000007      0.001407     -0.005561
     -1.72128      1.34011      2.46286         0.006473      0.001854      0.005865
     -1.65897      1.06724      7.30586         0.033503      0.014124     -0.013654
     -0.88638      1.80959      4.88979         0.009954     -0.004384      0.030104
     -0.79453      3.51148      6.92430         0.009052     -0.026489      0.002034
     -0.74456     -1.38999      7.80050        -0.004009      0.003688     -0.000962
     -0.51108     -1.06699     11.91221        -0.000435      0.000542     -0.000617
     -4.57496      1.42801      9.90761         0.000565      0.000101      0.000498
      0.76767     -3.51115      7.72611        -0.000682     -0.000939     -0.000761
      0.88689      5.51608      6.58286        -0.003059     -0.002844     -0.000767
      0.83902      1.15139      2.95212        -0.003155      0.001519      0.001554
      0.90569     -1.86683      9.83541        -0.001115      0.000025      0.000908
      0.95654      1.48419      6.78482        -0.429721      0.196589     -0.038848
      1.57805     -4.92788      9.81838         0.002626      0.001475     -0.003173
      1.91911     -1.13624      7.52886        -0.004179     -0.014566      0.005025
      1.82281     -0.45849      4.84301        -0.001793     -0.008680     -0.010578
     -2.11212      1.00404     12.23492         0.000482     -0.000581     -0.001083
     -5.83500     -1.31837      7.22510         0.000829     -0.000004      0.000473
     -1.66085      5.96682      7.20229         0.001387     -0.004858     -0.002275
      3.42798      1.19584      3.55220         0.000524      0.000178     -0.001637
      3.75571      0.86751      6.55913         0.027108     -0.000232     -0.002846
      4.56770      3.37787      6.98254         0.001902      0.003671      0.000889
     -4.60531     -1.81757      8.16265        -0.002518      0.000596     -0.002010
     -1.84811     -0.26502      8.21164        -0.002529     -0.019308      0.013996
     -1.84404     -0.32870     11.34848         0.001031     -0.000411      0.003246
     -0.64080      5.02025      6.36263         0.002554      0.017227     -0.004384
     -0.55494      1.95308      6.48741         0.252952     -0.067859      0.040967
     -0.51264      1.97708      3.32242         0.004567     -0.000061     -0.016905
      0.73895     -1.95291      8.22894         0.008375      0.002772     -0.003607
      0.77401     -1.94861     11.43914        -0.000657     -0.002652      0.000059
      0.93668     -5.00445      8.33226        -0.000730     -0.000458      0.003029
      2.12959      0.28845      3.34159         0.000742      0.000237      0.007352
      4.98307      1.87310      6.45833        -0.014938     -0.010290     -0.000844
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30123527 eV

  ML energy  without entropy=     -320.30123527  ML energy(sigma->0) =     -320.30123527

      MLFF:  cpu time      0.0195: real time      0.0249
     LOOP+:  cpu time      0.0195: real time      0.0249
 Finite differences progress:
  Degree of freedom:  64/126
  Displacement:        1/  2
  Total:             127/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


 Subroutine INISYM returns: Found  1 space group operations
 (whereof  1 operations are pure point group operations),
 and found     1 'primitive' translations

 
 KPOINTS: auto k-points                           

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    1    1    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.23918   -14.40499   -11.86760    -0.35745    -0.33603     0.18219
  in kB     -26.36355   -28.68507   -23.63230    -0.71180    -0.66914     0.36280
  external pressure =      -26.23 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.23 kB
  Total+kin.   -26.364     -28.685     -23.632      -0.712      -0.669       0.363
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925        -0.094941      0.078384      0.010713
     -4.36816      2.20643      9.09076         0.000630     -0.000471     -0.000003
      0.76779     -1.50740      4.81293        -0.003006     -0.002541     -0.000902
     -0.18013     -1.04183      5.12405         0.000420      0.000996      0.000518
      0.70327     -1.92676      3.79911         0.000373      0.000145     -0.000027
      1.07692     -2.29111      5.51633         0.000357     -0.000116      0.000133
     -1.09942      5.14300      4.81561        -0.001036      0.003282     -0.003454
     -4.19884     -3.35588      7.81085         0.000574      0.002060     -0.002936
     -3.33679     -0.84261      7.91664        -0.004456     -0.003929      0.001208
     -1.68333      0.12372      9.79044         0.000248     -0.001462      0.005538
     -1.72128      1.34011      2.46286        -0.006048     -0.001761     -0.006040
     -1.65897      1.06724      7.30586        -0.033066     -0.014462      0.013664
     -0.88638      1.80959      4.88979        -0.010490      0.004913     -0.030172
     -0.79453      3.51148      6.92430        -0.009431      0.026661     -0.002009
     -0.74456     -1.38999      7.80050         0.003345     -0.004543      0.001075
     -0.51108     -1.06699     11.91221         0.000255     -0.000924      0.000664
     -4.57496      1.42801      9.90761        -0.000133      0.001001      0.000760
      0.76767     -3.51115      7.72611         0.001231      0.000869      0.000463
      0.88689      5.51608      6.58286         0.002931      0.002574      0.000305
      0.83902      1.15139      2.95212         0.003213     -0.001435     -0.000817
      0.90569     -1.86683      9.83541         0.000741     -0.000400     -0.000978
      0.93654      1.48419      6.78482         0.442725     -0.197518      0.042060
      1.57805     -4.92788      9.81838        -0.002560     -0.001500      0.003118
      1.91911     -1.13624      7.52886         0.003238      0.015170     -0.004868
      1.82281     -0.45849      4.84301         0.002273      0.008524      0.010716
     -2.11212      1.00404     12.23492        -0.000502      0.000213      0.001142
     -5.83500     -1.31837      7.22510        -0.000903     -0.000142     -0.000733
     -1.66085      5.96682      7.20229        -0.001364      0.005166      0.002127
      3.42798      1.19584      3.55220        -0.000563      0.000089      0.001684
      3.75571      0.86751      6.55913        -0.026441     -0.000132      0.003044
      4.56770      3.37787      6.98254        -0.001892     -0.003909     -0.000786
     -4.60531     -1.81757      8.16265         0.002198     -0.000354      0.001938
     -1.84811     -0.26502      8.21164         0.002270      0.018957     -0.013862
     -1.84404     -0.32870     11.34848        -0.001120     -0.000001     -0.003370
     -0.64080      5.02025      6.36263        -0.003009     -0.017069      0.004134
     -0.55494      1.95308      6.48741        -0.268509      0.074045     -0.044876
     -0.51264      1.97708      3.32242        -0.004544      0.000451      0.016881
      0.73895     -1.95291      8.22894        -0.009018     -0.003125      0.003517
      0.77401     -1.94861     11.43914         0.000406      0.002112     -0.000155
      0.93668     -5.00445      8.33226         0.001001      0.000357     -0.003090
      2.12959      0.28845      3.34159        -0.000466     -0.000044     -0.007172
      4.98307      1.87310      6.45833         0.015069      0.009868      0.000851
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30118978 eV

  ML energy  without entropy=     -320.30118978  ML energy(sigma->0) =     -320.30118978

      MLFF:  cpu time      0.0195: real time      0.0307
     LOOP+:  cpu time      0.0195: real time      0.0307
 Finite differences progress:
  Degree of freedom:  64/126
  Displacement:        2/  2
  Total:             128/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


 Subroutine INISYM returns: Found  1 space group operations
 (whereof  1 operations are pure point group operations),
 and found     1 'primitive' translations

 
 KPOINTS: auto k-points                           

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    1    1    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.57904   -14.43700   -11.90991    -0.30373    -0.32137     0.11300
  in kB     -27.04034   -28.74880   -23.71655    -0.60483    -0.63994     0.22502
  external pressure =      -26.50 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.50 kB
  Total+kin.   -27.040     -28.749     -23.717      -0.605      -0.640       0.225
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925        -0.079154      0.096742      0.009835
     -4.36816      2.20643      9.09076         0.000021     -0.000131     -0.000210
      0.76779     -1.50740      4.81293        -0.000220     -0.001844     -0.000111
     -0.18013     -1.04183      5.12405        -0.000037     -0.000551     -0.000528
      0.70327     -1.92676      3.79911         0.000050      0.000507      0.000456
      1.07692     -2.29111      5.51633        -0.000294     -0.000280     -0.000661
     -1.09942      5.14300      4.81561        -0.000920      0.002964     -0.004185
     -4.19884     -3.35588      7.81085         0.000186      0.000738     -0.001421
     -3.33679     -0.84261      7.91664         0.000871      0.000933     -0.000573
     -1.68333      0.12372      9.79044         0.000992     -0.000118     -0.001474
     -1.72128      1.34011      2.46286        -0.001448     -0.000597     -0.001900
     -1.65897      1.06724      7.30586         0.002741     -0.009465      0.000233
     -0.88638      1.80959      4.88979        -0.006168     -0.006986     -0.009654
     -0.79453      3.51148      6.92430        -0.021692      0.026053     -0.001877
     -0.74456     -1.38999      7.80050         0.002907      0.000666     -0.001460
     -0.51108     -1.06699     11.91221         0.000748      0.000376     -0.001021
     -4.57496      1.42801      9.90761         0.000221      0.000810      0.000708
      0.76767     -3.51115      7.72611         0.001728      0.004261     -0.001037
      0.88689      5.51608      6.58286         0.002269      0.004218     -0.000489
      0.83902      1.15139      2.95212         0.001129     -0.001600      0.000587
      0.90569     -1.86683      9.83541         0.000636      0.000701     -0.004411
      0.94654      1.49419      6.78482         0.195328     -0.172138      0.003194
      1.57805     -4.92788      9.81838        -0.000624     -0.000098      0.000279
      1.91911     -1.13624      7.52886        -0.003396      0.019100     -0.007512
      1.82281     -0.45849      4.84301        -0.003510      0.005580      0.012978
     -2.11212      1.00404     12.23492        -0.000078      0.000807      0.000221
     -5.83500     -1.31837      7.22510        -0.000120      0.000382     -0.001136
     -1.66085      5.96682      7.20229        -0.002041      0.005174      0.002660
      3.42798      1.19584      3.55220        -0.000873     -0.000460      0.001036
      3.75571      0.86751      6.55913        -0.006495     -0.004893      0.000741
      4.56770      3.37787      6.98254         0.000520     -0.001100     -0.000888
     -4.60531     -1.81757      8.16265        -0.001065     -0.001753      0.003054
     -1.84811     -0.26502      8.21164        -0.003552      0.001532      0.001676
     -1.84404     -0.32870     11.34848        -0.001873     -0.002822      0.001351
     -0.64080      5.02025      6.36263        -0.000839     -0.018573      0.004687
     -0.55494      1.95308      6.48741        -0.069993      0.057101     -0.014100
     -0.51264      1.97708      3.32242        -0.001276      0.001416      0.005528
      0.73895     -1.95291      8.22894        -0.008900     -0.009466      0.008501
      0.77401     -1.94861     11.43914        -0.001290     -0.000784      0.002848
      0.93668     -5.00445      8.33226         0.000895     -0.002119      0.000435
      2.12959      0.28845      3.34159         0.001780      0.002001     -0.007075
      4.98307      1.87310      6.45833         0.002836      0.003717      0.000715
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30253157 eV

  ML energy  without entropy=     -320.30253157  ML energy(sigma->0) =     -320.30253157

      MLFF:  cpu time      0.0242: real time      0.0250
     LOOP+:  cpu time      0.0242: real time      0.0250
 Finite differences progress:
  Degree of freedom:  65/126
  Displacement:        1/  2
  Total:             129/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


 Subroutine INISYM returns: Found  1 space group operations
 (whereof  1 operations are pure point group operations),
 and found     1 'primitive' translations

 
 KPOINTS: auto k-points                           

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    1    1    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.64009   -14.21516   -11.88772    -0.41288    -0.26761     0.01541
  in kB     -27.16189   -28.30705   -23.67235    -0.82218    -0.53290     0.03069
  external pressure =      -26.38 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.38 kB
  Total+kin.   -27.162     -28.307     -23.672      -0.822      -0.533       0.031
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925         0.083383     -0.099041     -0.010759
     -4.36816      2.20643      9.09076         0.000105      0.000434      0.000583
      0.76779     -1.50740      4.81293         0.000885      0.001607      0.000202
     -0.18013     -1.04183      5.12405         0.000174      0.000408      0.000535
      0.70327     -1.92676      3.79911         0.000117     -0.000591     -0.000436
      1.07692     -2.29111      5.51633         0.000474      0.000240      0.000687
     -1.09942      5.14300      4.81561         0.000432     -0.003066      0.004075
     -4.19884     -3.35588      7.81085         0.000057     -0.000543      0.001509
     -3.33679     -0.84261      7.91664        -0.001248     -0.000343      0.000826
     -1.68333      0.12372      9.79044        -0.000770      0.000069      0.001438
     -1.72128      1.34011      2.46286         0.001802      0.000659      0.001694
     -1.65897      1.06724      7.30586        -0.001940      0.009182     -0.000332
     -0.88638      1.80959      4.88979         0.005647      0.007331      0.009716
     -0.79453      3.51148      6.92430         0.020952     -0.025679      0.001977
     -0.74456     -1.38999      7.80050        -0.003636     -0.001503      0.001582
     -0.51108     -1.06699     11.91221        -0.000916     -0.000741      0.001070
     -4.57496      1.42801      9.90761         0.000209      0.000295      0.000549
      0.76767     -3.51115      7.72611        -0.001192     -0.004386      0.000753
      0.88689      5.51608      6.58286        -0.002410     -0.004456      0.000020
      0.83902      1.15139      2.95212        -0.001095      0.001700      0.000147
      0.90569     -1.86683      9.83541        -0.001017     -0.001099      0.004389
      0.94654      1.47419      6.78482        -0.198687      0.176374     -0.003529
      1.57805     -4.92788      9.81838         0.000667      0.000034     -0.000277
      1.91911     -1.13624      7.52886         0.002679     -0.018856      0.007817
      1.82281     -0.45849      4.84301         0.004104     -0.005820     -0.013082
     -2.11212      1.00404     12.23492         0.000060     -0.001176     -0.000156
     -5.83500     -1.31837      7.22510         0.000046     -0.000535      0.000877
     -1.66085      5.96682      7.20229         0.002059     -0.004838     -0.002814
      3.42798      1.19584      3.55220         0.000868      0.000730     -0.001001
      3.75571      0.86751      6.55913         0.006872      0.004608     -0.000536
      4.56770      3.37787      6.98254        -0.000520      0.000802      0.000983
     -4.60531     -1.81757      8.16265         0.000751      0.001997     -0.003109
     -1.84811     -0.26502      8.21164         0.003432     -0.001979     -0.001511
     -1.84404     -0.32870     11.34848         0.001784      0.002404     -0.001475
     -0.64080      5.02025      6.36263         0.000438      0.018599     -0.004908
     -0.55494      1.95308      6.48741         0.069417     -0.057474      0.013562
     -0.51264      1.97708      3.32242         0.001382     -0.001023     -0.005484
      0.73895     -1.95291      8.22894         0.008319      0.009210     -0.008663
      0.77401     -1.94861     11.43914         0.001029      0.000285     -0.002962
      0.93668     -5.00445      8.33226        -0.000650      0.002041     -0.000526
      2.12959      0.28845      3.34159        -0.001521     -0.001849      0.007306
      4.98307      1.87310      6.45833        -0.002542     -0.004010     -0.000737
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30251294 eV

  ML energy  without entropy=     -320.30251294  ML energy(sigma->0) =     -320.30251294

      MLFF:  cpu time      0.0209: real time      0.0332
     LOOP+:  cpu time      0.0209: real time      0.0332
 Finite differences progress:
  Degree of freedom:  65/126
  Displacement:        2/  2
  Total:             130/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


 Subroutine INISYM returns: Found  1 space group operations
 (whereof  1 operations are pure point group operations),
 and found     1 'primitive' translations

 
 KPOINTS: auto k-points                           

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    1    1    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.71023   -14.34590   -11.93919    -0.31421    -0.30185     0.01724
  in kB     -27.30157   -28.56740   -23.77485    -0.62569    -0.60108     0.03433
  external pressure =      -26.55 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.55 kB
  Total+kin.   -27.302     -28.567     -23.775      -0.626      -0.601       0.034
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925        -0.014810      0.013930      0.019752
     -4.36816      2.20643      9.09076         0.000027     -0.000071      0.000227
      0.76779     -1.50740      4.81293        -0.001430     -0.001580      0.000056
     -0.18013     -1.04183      5.12405         0.000638     -0.000460     -0.000348
      0.70327     -1.92676      3.79911         0.000342      0.000441      0.000270
      1.07692     -2.29111      5.51633         0.000316      0.000372      0.000253
     -1.09942      5.14300      4.81561        -0.000337     -0.000511     -0.000195
     -4.19884     -3.35588      7.81085         0.000014     -0.003023      0.001900
     -3.33679     -0.84261      7.91664        -0.001410     -0.001108      0.000509
     -1.68333      0.12372      9.79044        -0.000904     -0.000501      0.001044
     -1.72128      1.34011      2.46286         0.001921      0.000248      0.003102
     -1.65897      1.06724      7.30586        -0.010890     -0.002350     -0.005102
     -0.88638      1.80959      4.88979         0.019050     -0.005635      0.017568
     -0.79453      3.51148      6.92430        -0.002274      0.003502     -0.005967
     -0.74456     -1.38999      7.80050        -0.001106     -0.001989     -0.000145
     -0.51108     -1.06699     11.91221        -0.000026     -0.000123      0.000432
     -4.57496      1.42801      9.90761         0.000025      0.000578      0.001012
      0.76767     -3.51115      7.72611        -0.000431     -0.001766      0.000179
      0.88689      5.51608      6.58286        -0.000971     -0.000201     -0.000103
      0.83902      1.15139      2.95212        -0.001380      0.000754      0.002453
      0.90569     -1.86683      9.83541        -0.000290     -0.001265      0.001292
      0.94654      1.48419      6.79482        -0.040293      0.003585     -0.060291
      1.57805     -4.92788      9.81838         0.000200     -0.000392      0.000387
      1.91911     -1.13624      7.52886         0.001448     -0.008233     -0.001772
      1.82281     -0.45849      4.84301        -0.003408      0.008471      0.005926
     -2.11212      1.00404     12.23492        -0.000855     -0.000176      0.000675
     -5.83500     -1.31837      7.22510         0.000424     -0.000826      0.000651
     -1.66085      5.96682      7.20229        -0.000796      0.000920      0.001273
      3.42798      1.19584      3.55220        -0.002056     -0.000807      0.000969
      3.75571      0.86751      6.55913         0.000612     -0.000376     -0.003597
      4.56770      3.37787      6.98254         0.000815     -0.000700      0.000182
     -4.60531     -1.81757      8.16265         0.000047      0.003706     -0.000665
     -1.84811     -0.26502      8.21164         0.003187      0.002936     -0.001296
     -1.84404     -0.32870     11.34848         0.000844      0.000122     -0.001499
     -0.64080      5.02025      6.36263         0.000802     -0.000925     -0.000500
     -0.55494      1.95308      6.48741         0.046821     -0.015345      0.044132
     -0.51264      1.97708      3.32242         0.001252      0.002266     -0.012609
      0.73895     -1.95291      8.22894         0.001416      0.004223     -0.001496
      0.77401     -1.94861     11.43914        -0.000462      0.000335     -0.001234
      0.93668     -5.00445      8.33226         0.002117      0.001588     -0.000862
      2.12959      0.28845      3.34159         0.003975     -0.000368     -0.005290
      4.98307      1.87310      6.45833        -0.002164      0.000756     -0.001272
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30309023 eV

  ML energy  without entropy=     -320.30309023  ML energy(sigma->0) =     -320.30309023

      MLFF:  cpu time      0.0195: real time      0.0307
     LOOP+:  cpu time      0.0195: real time      0.0307
 Finite differences progress:
  Degree of freedom:  66/126
  Displacement:        1/  2
  Total:             131/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


 Subroutine INISYM returns: Found  1 space group operations
 (whereof  1 operations are pure point group operations),
 and found     1 'primitive' translations

 
 KPOINTS: auto k-points                           

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    1    1    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.51694   -14.30751   -11.85976    -0.39880    -0.28776     0.11148
  in kB     -26.91668   -28.49096   -23.61667    -0.79415    -0.57302     0.22199
  external pressure =      -26.34 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.34 kB
  Total+kin.   -26.917     -28.491     -23.617      -0.794      -0.573       0.222
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925         0.014342     -0.012939     -0.019647
     -4.36816      2.20643      9.09076         0.000099      0.000370      0.000146
      0.76779     -1.50740      4.81293         0.002102      0.001302      0.000015
     -0.18013     -1.04183      5.12405        -0.000481      0.000328      0.000354
      0.70327     -1.92676      3.79911        -0.000179     -0.000541     -0.000262
      1.07692     -2.29111      5.51633        -0.000130     -0.000429     -0.000235
     -1.09942      5.14300      4.81561        -0.000148      0.000414      0.000102
     -4.19884     -3.35588      7.81085         0.000224      0.003246     -0.001840
     -3.33679     -0.84261      7.91664         0.001009      0.001680     -0.000244
     -1.68333      0.12372      9.79044         0.001115      0.000440     -0.001079
     -1.72128      1.34011      2.46286        -0.001575     -0.000175     -0.003325
     -1.65897      1.06724      7.30586         0.011624      0.002026      0.004965
     -0.88638      1.80959      4.88979        -0.019951      0.006146     -0.017766
     -0.79453      3.51148      6.92430         0.001932     -0.003470      0.006017
     -0.74456     -1.38999      7.80050         0.000400      0.001123      0.000260
     -0.51108     -1.06699     11.91221        -0.000148     -0.000254     -0.000383
     -4.57496      1.42801      9.90761         0.000407      0.000528      0.000240
      0.76767     -3.51115      7.72611         0.000986      0.001682     -0.000460
      0.88689      5.51608      6.58286         0.000824     -0.000048     -0.000364
      0.83902      1.15139      2.95212         0.001420     -0.000675     -0.001746
      0.90569     -1.86683      9.83541        -0.000075      0.000862     -0.001356
      0.94654      1.48419      6.77482         0.040566     -0.003150      0.058520
      1.57805     -4.92788      9.81838        -0.000154      0.000338     -0.000394
      1.91911     -1.13624      7.52886        -0.002278      0.008856      0.001839
      1.82281     -0.45849      4.84301         0.004013     -0.008846     -0.005957
     -2.11212      1.00404     12.23492         0.000837     -0.000188     -0.000608
     -5.83500     -1.31837      7.22510        -0.000497      0.000677     -0.000911
     -1.66085      5.96682      7.20229         0.000827     -0.000617     -0.001439
      3.42798      1.19584      3.55220         0.002062      0.001079     -0.000947
      3.75571      0.86751      6.55913        -0.000384      0.000019      0.003808
      4.56770      3.37787      6.98254        -0.000799      0.000407     -0.000093
     -4.60531     -1.81757      8.16265        -0.000367     -0.003480      0.000594
     -1.84811     -0.26502      8.21164        -0.003293     -0.003326      0.001464
     -1.84404     -0.32870     11.34848        -0.000914     -0.000538      0.001361
     -0.64080      5.02025      6.36263        -0.001233      0.001081      0.000248
     -0.55494      1.95308      6.48741        -0.045982      0.015479     -0.043715
     -0.51264      1.97708      3.32242        -0.001127     -0.001895      0.012712
      0.73895     -1.95291      8.22894        -0.002125     -0.004541      0.001433
      0.77401     -1.94861     11.43914         0.000188     -0.000842      0.001127
      0.93668     -5.00445      8.33226        -0.001870     -0.001693      0.000766
      2.12959      0.28845      3.34159        -0.003758      0.000597      0.005532
      4.98307      1.87310      6.45833         0.002491     -0.001034      0.001268
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30310287 eV

  ML energy  without entropy=     -320.30310287  ML energy(sigma->0) =     -320.30310287

      MLFF:  cpu time      0.0213: real time      0.0218
     LOOP+:  cpu time      0.0213: real time      0.0218
 Finite differences progress:
  Degree of freedom:  66/126
  Displacement:        2/  2
  Total:             132/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


 Subroutine INISYM returns: Found  1 space group operations
 (whereof  1 operations are pure point group operations),
 and found     1 'primitive' translations

 
 KPOINTS: auto k-points                           

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    1    1    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.71984   -14.34214   -12.15224    -0.38031    -0.29594     0.04441
  in kB     -27.32072   -28.55991   -24.19910    -0.75731    -0.58930     0.08844
  external pressure =      -26.69 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.69 kB
  Total+kin.   -27.321     -28.560     -24.199      -0.757      -0.589       0.088
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925        -0.008554     -0.003214     -0.001526
     -4.36816      2.20643      9.09076         0.000190      0.000139      0.000097
      0.76779     -1.50740      4.81293        -0.001216     -0.001762     -0.000442
     -0.18013     -1.04183      5.12405         0.000158     -0.000245      0.000158
      0.70327     -1.92676      3.79911         0.000069      0.000057      0.000184
      1.07692     -2.29111      5.51633        -0.000003      0.000270      0.000001
     -1.09942      5.14300      4.81561        -0.000294      0.000364      0.000480
     -4.19884     -3.35588      7.81085         0.000544      0.000594      0.001072
     -3.33679     -0.84261      7.91664         0.000033      0.000391      0.000239
     -1.68333      0.12372      9.79044         0.000331     -0.000457     -0.000303
     -1.72128      1.34011      2.46286        -0.000407     -0.001752      0.014237
     -1.65897      1.06724      7.30586         0.000727     -0.000394      0.000069
     -0.88638      1.80959      4.88979         0.001124      0.000124      0.001603
     -0.79453      3.51148      6.92430         0.000156      0.000344      0.000239
     -0.74456     -1.38999      7.80050         0.000818     -0.001743     -0.000044
     -0.51108     -1.06699     11.91221         0.000622     -0.001860     -0.000407
     -4.57496      1.42801      9.90761         0.000080      0.000404      0.000807
      0.76767     -3.51115      7.72611        -0.005095     -0.004652      0.004166
      0.88689      5.51608      6.58286        -0.000314     -0.000624     -0.000296
      0.83902      1.15139      2.95212         0.004466     -0.001150      0.001712
      0.90569     -1.86683      9.83541        -0.001282     -0.000777     -0.000092
      0.94654      1.48419      6.78482         0.002766     -0.000311     -0.000336
      1.58805     -4.92788      9.81838        -0.128181     -0.011752     -0.025947
      1.91911     -1.13624      7.52886         0.000115      0.001116     -0.000614
      1.82281     -0.45849      4.84301         0.002857      0.002546     -0.000634
     -2.11212      1.00404     12.23492        -0.003889     -0.003777     -0.008643
     -5.83500     -1.31837      7.22510        -0.001332     -0.001004     -0.000263
     -1.66085      5.96682      7.20229         0.000910      0.002843      0.002161
      3.42798      1.19584      3.55220         0.019913      0.012366      0.015496
      3.75571      0.86751      6.55913         0.010731      0.008982     -0.014263
      4.56770      3.37787      6.98254        -0.004664     -0.006851     -0.005415
     -4.60531     -1.81757      8.16265         0.000348     -0.001078     -0.000574
     -1.84811     -0.26502      8.21164        -0.000877      0.000546      0.000119
     -1.84404     -0.32870     11.34848        -0.000646      0.001985      0.000893
     -0.64080      5.02025      6.36263         0.000319     -0.001211     -0.001433
     -0.55494      1.95308      6.48741        -0.001631      0.000593     -0.001034
     -0.51264      1.97708      3.32242        -0.005234     -0.000140     -0.003775
      0.73895     -1.95291      8.22894         0.000283      0.004320      0.001976
      0.77401     -1.94861     11.43914         0.001912      0.005010     -0.001842
      0.93668     -5.00445      8.33226         0.067538      0.002925      0.085280
      2.12959      0.28845      3.34159        -0.010516     -0.006127     -0.000525
      4.98307      1.87310      6.45833         0.057124      0.004962     -0.062578
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30275352 eV

  ML energy  without entropy=     -320.30275352  ML energy(sigma->0) =     -320.30275352

      MLFF:  cpu time      0.0194: real time      0.0252
     LOOP+:  cpu time      0.0194: real time      0.0252
 Finite differences progress:
  Degree of freedom:  67/126
  Displacement:        1/  2
  Total:             133/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


 Subroutine INISYM returns: Found  1 space group operations
 (whereof  1 operations are pure point group operations),
 and found     1 'primitive' translations

 
 KPOINTS: auto k-points                           

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    1    1    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.50827   -14.31024   -11.64085    -0.33314    -0.29361     0.08500
  in kB     -26.89939   -28.49640   -23.18077    -0.66338    -0.58467     0.16926
  external pressure =      -26.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.19 kB
  Total+kin.   -26.899     -28.496     -23.181      -0.663      -0.585       0.169
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925         0.008565      0.003595      0.001345
     -4.36816      2.20643      9.09076        -0.000053      0.000164      0.000274
      0.76779     -1.50740      4.81293         0.001874      0.001474      0.000485
     -0.18013     -1.04183      5.12405        -0.000013      0.000120     -0.000142
      0.70327     -1.92676      3.79911         0.000094     -0.000153     -0.000176
      1.07692     -2.29111      5.51633         0.000195     -0.000328      0.000031
     -1.09942      5.14300      4.81561        -0.000194     -0.000452     -0.000594
     -4.19884     -3.35588      7.81085        -0.000318     -0.000402     -0.001008
     -3.33679     -0.84261      7.91664        -0.000445      0.000168      0.000029
     -1.68333      0.12372      9.79044        -0.000114      0.000399      0.000326
     -1.72128      1.34011      2.46286         0.000699      0.001761     -0.014442
     -1.65897      1.06724      7.30586        -0.000043      0.000032     -0.000099
     -0.88638      1.80959      4.88979        -0.001712      0.000326     -0.001719
     -0.79453      3.51148      6.92430        -0.000519     -0.000234     -0.000184
     -0.74456     -1.38999      7.80050        -0.001508      0.000831      0.000185
     -0.51108     -1.06699     11.91221        -0.000807      0.001472      0.000455
     -4.57496      1.42801      9.90761         0.000355      0.000701      0.000445
      0.76767     -3.51115      7.72611         0.005668      0.004521     -0.004458
      0.88689      5.51608      6.58286         0.000199      0.000421     -0.000159
      0.83902      1.15139      2.95212        -0.004428      0.001241     -0.000995
      0.90569     -1.86683      9.83541         0.000905      0.000342      0.000050
      0.94654      1.48419      6.78482        -0.002421      0.000978     -0.000684
      1.56805     -4.92788      9.81838         0.127365      0.012016      0.026610
      1.91911     -1.13624      7.52886        -0.000973     -0.000501      0.000739
      1.82281     -0.45849      4.84301        -0.002320     -0.002772      0.000678
     -2.11212      1.00404     12.23492         0.003844      0.003437      0.008733
     -5.83500     -1.31837      7.22510         0.001239      0.000843     -0.000008
     -1.66085      5.96682      7.20229        -0.000883     -0.002505     -0.002314
      3.42798      1.19584      3.55220        -0.020171     -0.012240     -0.015746
      3.75571      0.86751      6.55913        -0.010566     -0.009445      0.014664
      4.56770      3.37787      6.98254         0.004701      0.006559      0.005521
     -4.60531     -1.81757      8.16265        -0.000645      0.001319      0.000526
     -1.84811     -0.26502      8.21164         0.000757     -0.000842     -0.000045
     -1.84404     -0.32870     11.34848         0.000576     -0.002485     -0.001086
     -0.64080      5.02025      6.36263        -0.000787      0.001260      0.001204
     -0.55494      1.95308      6.48741         0.001705     -0.000264      0.000652
     -0.51264      1.97708      3.32242         0.005440      0.000557      0.003992
      0.73895     -1.95291      8.22894        -0.000938     -0.004487     -0.002094
      0.77401     -1.94861     11.43914        -0.002158     -0.005418      0.001754
      0.93668     -5.00445      8.33226        -0.066669     -0.003039     -0.086983
      2.12959      0.28845      3.34159         0.010731      0.006298      0.000701
      4.98307      1.87310      6.45833        -0.056227     -0.005269      0.063543
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30275587 eV

  ML energy  without entropy=     -320.30275587  ML energy(sigma->0) =     -320.30275587

      MLFF:  cpu time      0.0198: real time      0.0230
     LOOP+:  cpu time      0.0198: real time      0.0230
 Finite differences progress:
  Degree of freedom:  67/126
  Displacement:        2/  2
  Total:             134/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


 Subroutine INISYM returns: Found  1 space group operations
 (whereof  1 operations are pure point group operations),
 and found     1 'primitive' translations

 
 KPOINTS: auto k-points                           

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    1    1    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.63918   -14.32387   -11.93975    -0.38894    -0.29336     0.06485
  in kB     -27.16008   -28.52354   -23.77596    -0.77451    -0.58417     0.12913
  external pressure =      -26.49 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.49 kB
  Total+kin.   -27.160     -28.524     -23.776      -0.775      -0.584       0.129
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925        -0.005769     -0.002938      0.000595
     -4.36816      2.20643      9.09076         0.000066      0.000233      0.000181
      0.76779     -1.50740      4.81293        -0.000602     -0.001231      0.000538
     -0.18013     -1.04183      5.12405         0.000268     -0.000199      0.000097
      0.70327     -1.92676      3.79911         0.000038     -0.000049      0.000156
      1.07692     -2.29111      5.51633         0.000077     -0.000214      0.000256
     -1.09942      5.14300      4.81561         0.000082      0.000298      0.000822
     -4.19884     -3.35588      7.81085         0.000169     -0.001274      0.000807
     -3.33679     -0.84261      7.91664        -0.000053      0.000633      0.000395
     -1.68333      0.12372      9.79044        -0.000840      0.001084      0.002262
     -1.72128      1.34011      2.46286        -0.003762     -0.005378     -0.007963
     -1.65897      1.06724      7.30586         0.000130      0.000137     -0.000045
     -0.88638      1.80959      4.88979        -0.000380     -0.000246     -0.001431
     -0.79453      3.51148      6.92430         0.000057      0.000530      0.000190
     -0.74456     -1.38999      7.80050        -0.002312      0.001896     -0.000494
     -0.51108     -1.06699     11.91221        -0.003198      0.002977      0.000800
     -4.57496      1.42801      9.90761         0.000331      0.000364      0.000831
      0.76767     -3.51115      7.72611        -0.005891      0.007069     -0.017306
      0.88689      5.51608      6.58286         0.000324      0.001286      0.000514
      0.83902      1.15139      2.95212         0.000746     -0.000327      0.000608
      0.90569     -1.86683      9.83541        -0.002068      0.005048     -0.000210
      0.94654      1.48419      6.78482         0.001652      0.000268     -0.000873
      1.57805     -4.91788      9.81838        -0.012274     -0.057866      0.002226
      1.91911     -1.13624      7.52886         0.001942      0.003642     -0.002144
      1.82281     -0.45849      4.84301         0.001689      0.001536     -0.000648
     -2.11212      1.00404     12.23492        -0.001245      0.000804      0.012041
     -5.83500     -1.31837      7.22510         0.001452      0.001263      0.001298
     -1.66085      5.96682      7.20229         0.000291      0.001255      0.000742
      3.42798      1.19584      3.55220         0.011381     -0.000999      0.006732
      3.75571      0.86751      6.55913         0.014118     -0.000266     -0.010704
      4.56770      3.37787      6.98254        -0.005779      0.005424      0.014851
     -4.60531     -1.81757      8.16265        -0.002165     -0.000117     -0.002143
     -1.84811     -0.26502      8.21164         0.001523     -0.001571     -0.000958
     -1.84404     -0.32870     11.34848         0.003371     -0.007153     -0.003827
     -0.64080      5.02025      6.36263        -0.000910     -0.001395     -0.001167
     -0.55494      1.95308      6.48741        -0.000528      0.000254     -0.000019
     -0.51264      1.97708      3.32242         0.002303      0.003359      0.001369
      0.73895     -1.95291      8.22894         0.000069     -0.010634      0.003474
      0.77401     -1.94861     11.43914         0.001214     -0.010235     -0.003300
      0.93668     -5.00445      8.33226         0.003738      0.032928      0.008753
      2.12959      0.28845      3.34159        -0.003623     -0.002796     -0.000307
      4.98307      1.87310      6.45833         0.004371      0.032596     -0.006997
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30310459 eV

  ML energy  without entropy=     -320.30310459  ML energy(sigma->0) =     -320.30310459

      MLFF:  cpu time      0.0195: real time      0.0409
     LOOP+:  cpu time      0.0195: real time      0.0409
 Finite differences progress:
  Degree of freedom:  68/126
  Displacement:        1/  2
  Total:             135/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


 Subroutine INISYM returns: Found  1 space group operations
 (whereof  1 operations are pure point group operations),
 and found     1 'primitive' translations

 
 KPOINTS: auto k-points                           

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    1    1    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.58672   -14.32996   -11.86091    -0.32525    -0.29629     0.06394
  in kB     -27.05563   -28.53566   -23.61897    -0.64767    -0.59001     0.12733
  external pressure =      -26.40 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.40 kB
  Total+kin.   -27.056     -28.536     -23.619      -0.648      -0.590       0.127
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925         0.005771      0.003358     -0.000809
     -4.36816      2.20643      9.09076         0.000066      0.000069      0.000185
      0.76779     -1.50740      4.81293         0.001247      0.000930     -0.000501
     -0.18013     -1.04183      5.12405        -0.000118      0.000076     -0.000073
      0.70327     -1.92676      3.79911         0.000127     -0.000045     -0.000145
      1.07692     -2.29111      5.51633         0.000118      0.000168     -0.000209
     -1.09942      5.14300      4.81561        -0.000572     -0.000387     -0.000936
     -4.19884     -3.35588      7.81085         0.000056      0.001467     -0.000752
     -3.33679     -0.84261      7.91664        -0.000356     -0.000079     -0.000131
     -1.68333      0.12372      9.79044         0.001068     -0.001159     -0.002250
     -1.72128      1.34011      2.46286         0.004111      0.005446      0.007740
     -1.65897      1.06724      7.30586         0.000555     -0.000503      0.000013
     -0.88638      1.80959      4.88979        -0.000198      0.000692      0.001320
     -0.79453      3.51148      6.92430        -0.000419     -0.000420     -0.000135
     -0.74456     -1.38999      7.80050         0.001628     -0.002801      0.000617
     -0.51108     -1.06699     11.91221         0.003018     -0.003362     -0.000735
     -4.57496      1.42801      9.90761         0.000096      0.000739      0.000430
      0.76767     -3.51115      7.72611         0.006399     -0.007197      0.016858
      0.88689      5.51608      6.58286        -0.000444     -0.001485     -0.000969
      0.83902      1.15139      2.95212        -0.000698      0.000413      0.000106
      0.90569     -1.86683      9.83541         0.001655     -0.005347      0.000148
      0.94654      1.48419      6.78482        -0.001321      0.000400     -0.000141
      1.57805     -4.93788      9.81838         0.011492      0.057290     -0.002421
      1.91911     -1.13624      7.52886        -0.002789     -0.003020      0.002256
      1.82281     -0.45849      4.84301        -0.001139     -0.001749      0.000681
     -2.11212      1.00404     12.23492         0.001244     -0.001130     -0.012057
     -5.83500     -1.31837      7.22510        -0.001542     -0.001412     -0.001562
     -1.66085      5.96682      7.20229        -0.000264     -0.000905     -0.000892
      3.42798      1.19584      3.55220        -0.011387      0.001372     -0.006707
      3.75571      0.86751      6.55913        -0.013923     -0.000020      0.010975
      4.56770      3.37787      6.98254         0.005721     -0.005721     -0.014608
     -4.60531     -1.81757      8.16265         0.001873      0.000353      0.002098
     -1.84811     -0.26502      8.21164        -0.001652      0.001284      0.001047
     -1.84404     -0.32870     11.34848        -0.003445      0.006693      0.003666
     -0.64080      5.02025      6.36263         0.000461      0.001437      0.000933
     -0.55494      1.95308      6.48741         0.000592      0.000080     -0.000363
     -0.51264      1.97708      3.32242        -0.002158     -0.002938     -0.001168
      0.73895     -1.95291      8.22894        -0.000718      0.010411     -0.003491
      0.77401     -1.94861     11.43914        -0.001463      0.009793      0.003120
      0.93668     -5.00445      8.33226        -0.002901     -0.032947     -0.007602
      2.12959      0.28845      3.34159         0.003812      0.002951      0.000502
      4.98307      1.87310      6.45833        -0.003605     -0.032792      0.005961
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30310682 eV

  ML energy  without entropy=     -320.30310682  ML energy(sigma->0) =     -320.30310682

      MLFF:  cpu time      0.0198: real time      0.0250
     LOOP+:  cpu time      0.0198: real time      0.0250
 Finite differences progress:
  Degree of freedom:  68/126
  Displacement:        2/  2
  Total:             136/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


 Subroutine INISYM returns: Found  1 space group operations
 (whereof  1 operations are pure point group operations),
 and found     1 'primitive' translations

 
 KPOINTS: auto k-points                           

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    1    1    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.64316   -14.32286   -11.90970    -0.36444    -0.31797    -0.24818
  in kB     -27.16801   -28.52152   -23.71613    -0.72572    -0.63318    -0.49422
  external pressure =      -26.47 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.47 kB
  Total+kin.   -27.168     -28.522     -23.716      -0.726      -0.633      -0.494
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925         0.012254      0.006390      0.001565
     -4.36816      2.20643      9.09076        -0.000118      0.000315     -0.000243
      0.76779     -1.50740      4.81293         0.000058      0.000634     -0.000239
     -0.18013     -1.04183      5.12405        -0.000039     -0.000231      0.000055
      0.70327     -1.92676      3.79911         0.000184     -0.000107     -0.000031
      1.07692     -2.29111      5.51633         0.000059      0.000425     -0.000133
     -1.09942      5.14300      4.81561         0.000178      0.000767      0.001068
     -4.19884     -3.35588      7.81085         0.003535      0.004428      0.001109
     -3.33679     -0.84261      7.91664         0.000625      0.000755      0.000519
     -1.68333      0.12372      9.79044        -0.000930      0.001656      0.005868
     -1.72128      1.34011      2.46286         0.019811     -0.003591      0.037845
     -1.65897      1.06724      7.30586         0.000160     -0.000693      0.000777
     -0.88638      1.80959      4.88979         0.001771      0.001058      0.006735
     -0.79453      3.51148      6.92430        -0.000181      0.001136      0.000673
     -0.74456     -1.38999      7.80050         0.002464     -0.004490     -0.000102
     -0.51108     -1.06699     11.91221        -0.005882      0.007405     -0.000295
     -4.57496      1.42801      9.90761         0.000610      0.000331      0.001731
      0.76767     -3.51115      7.72611         0.012184     -0.029013      0.020683
      0.88689      5.51608      6.58286         0.001991      0.004938      0.001164
      0.83902      1.15139      2.95212         0.009343     -0.001703      0.001459
      0.90569     -1.86683      9.83541        -0.000324     -0.000231     -0.005871
      0.94654      1.48419      6.78482        -0.002986      0.000614     -0.000111
      1.57805     -4.92788      9.82838        -0.020273      0.003074     -0.542305
      1.91911     -1.13624      7.52886        -0.004498     -0.006565      0.001490
      1.82281     -0.45849      4.84301         0.000862     -0.000150     -0.002990
     -2.11212      1.00404     12.23492        -0.005236      0.021891      0.033774
     -5.83500     -1.31837      7.22510         0.001805      0.003328      0.000273
     -1.66085      5.96682      7.20229         0.001861      0.002589      0.001382
      3.42798      1.19584      3.55220         0.027324      0.011966      0.006703
      3.75571      0.86751      6.55913        -0.026451     -0.014265      0.010074
      4.56770      3.37787      6.98254        -0.010552      0.025915      0.017828
     -4.60531     -1.81757      8.16265        -0.002454     -0.003573     -0.001829
     -1.84811     -0.26502      8.21164        -0.001137      0.000587     -0.001879
     -1.84404     -0.32870     11.34848         0.006005     -0.019323     -0.009738
     -0.64080      5.02025      6.36263        -0.001723     -0.002542     -0.001533
     -0.55494      1.95308      6.48741         0.000607     -0.000200     -0.002715
     -0.51264      1.97708      3.32242        -0.020381     -0.006965     -0.011270
      0.73895     -1.95291      8.22894         0.000079      0.021541      0.007471
      0.77401     -1.94861     11.43914         0.000541     -0.021155      0.006252
      0.93668     -5.00445      8.33226         0.077404      0.007093      0.213977
      2.12959      0.28845      3.34159        -0.013727     -0.006256      0.000703
      4.98307      1.87310      6.45833        -0.064822     -0.007782      0.200105
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30068218 eV

  ML energy  without entropy=     -320.30068218  ML energy(sigma->0) =     -320.30068218

      MLFF:  cpu time      0.0195: real time      0.0417
     LOOP+:  cpu time      0.0195: real time      0.0417
 Finite differences progress:
  Degree of freedom:  69/126
  Displacement:        1/  2
  Total:             137/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


 Subroutine INISYM returns: Found  1 space group operations
 (whereof  1 operations are pure point group operations),
 and found     1 'primitive' translations

 
 KPOINTS: auto k-points                           

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    1    1    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.57485   -14.32938   -11.85695    -0.34898    -0.27181     0.37853
  in kB     -27.03198   -28.53450   -23.61108    -0.69494    -0.54126     0.75378
  external pressure =      -26.39 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.39 kB
  Total+kin.   -27.032     -28.534     -23.611      -0.695      -0.541       0.754
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925        -0.012200     -0.005971     -0.001779
     -4.36816      2.20643      9.09076         0.000248     -0.000020      0.000640
      0.76779     -1.50740      4.81293         0.000592     -0.000934      0.000288
     -0.18013     -1.04183      5.12405         0.000187      0.000101     -0.000034
      0.70327     -1.92676      3.79911        -0.000018      0.000011      0.000045
      1.07692     -2.29111      5.51633         0.000133     -0.000465      0.000153
     -1.09942      5.14300      4.81561        -0.000668     -0.000858     -0.001182
     -4.19884     -3.35588      7.81085        -0.003289     -0.004219     -0.001057
     -3.33679     -0.84261      7.91664        -0.001037     -0.000196     -0.000261
     -1.68333      0.12372      9.79044         0.001150     -0.001721     -0.005876
     -1.72128      1.34011      2.46286        -0.019130      0.003424     -0.037446
     -1.65897      1.06724      7.30586         0.000529      0.000331     -0.000808
     -0.88638      1.80959      4.88979        -0.002335     -0.000620     -0.006819
     -0.79453      3.51148      6.92430        -0.000184     -0.001026     -0.000610
     -0.74456     -1.38999      7.80050        -0.003153      0.003595      0.000237
     -0.51108     -1.06699     11.91221         0.005717     -0.007789      0.000346
     -4.57496      1.42801      9.90761        -0.000208      0.000769     -0.000528
      0.76767     -3.51115      7.72611        -0.011759      0.029136     -0.021052
      0.88689      5.51608      6.58286        -0.002134     -0.005189     -0.001632
      0.83902      1.15139      2.95212        -0.009259      0.001785     -0.000743
      0.90569     -1.86683      9.83541        -0.000011     -0.000235      0.005821
      0.94654      1.48419      6.78482         0.003298      0.000057     -0.000893
      1.57805     -4.92788      9.80838         0.032291     -0.001576      0.542281
      1.91911     -1.13624      7.52886         0.003648      0.007172     -0.001353
      1.82281     -0.45849      4.84301        -0.000308     -0.000067      0.003013
     -2.11212      1.00404     12.23492         0.005296     -0.022553     -0.034187
     -5.83500     -1.31837      7.22510        -0.001884     -0.003468     -0.000548
     -1.66085      5.96682      7.20229        -0.001834     -0.002243     -0.001532
      3.42798      1.19584      3.55220        -0.027248     -0.011649     -0.006523
      3.75571      0.86751      6.55913         0.026517      0.013814     -0.009935
      4.56770      3.37787      6.98254         0.010411     -0.025979     -0.017641
     -4.60531     -1.81757      8.16265         0.002154      0.003799      0.001789
     -1.84811     -0.26502      8.21164         0.001018     -0.000885      0.001986
     -1.84404     -0.32870     11.34848        -0.006115      0.018978      0.009644
     -0.64080      5.02025      6.36263         0.001293      0.002603      0.001305
     -0.55494      1.95308      6.48741        -0.000540      0.000532      0.002309
     -0.51264      1.97708      3.32242         0.020404      0.007356      0.011396
      0.73895     -1.95291      8.22894        -0.000775     -0.021810     -0.007654
      0.77401     -1.94861     11.43914        -0.000846      0.020625     -0.006291
      0.93668     -5.00445      8.33226        -0.083732     -0.007935     -0.227178
      2.12959      0.28845      3.34159         0.013934      0.006440     -0.000503
      4.98307      1.87310      6.45833         0.059842      0.006879     -0.187191
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30068237 eV

  ML energy  without entropy=     -320.30068237  ML energy(sigma->0) =     -320.30068237

      MLFF:  cpu time      0.0196: real time      0.0250
     LOOP+:  cpu time      0.0196: real time      0.0250
 Finite differences progress:
  Degree of freedom:  69/126
  Displacement:        2/  2
  Total:             138/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


 Subroutine INISYM returns: Found  1 space group operations
 (whereof  1 operations are pure point group operations),
 and found     1 'primitive' translations

 
 KPOINTS: auto k-points                           

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    1    1    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.89394   -14.39214   -11.96265    -0.50266    -0.24172     0.17593
  in kB     -27.66739   -28.65948   -23.82157    -1.00097    -0.48134     0.35033
  external pressure =      -26.72 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.72 kB
  Total+kin.   -27.667     -28.659     -23.822      -1.001      -0.481       0.350
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925         0.017520      0.017986     -0.011507
     -4.36816      2.20643      9.09076        -0.000057      0.000617      0.000359
      0.76779     -1.50740      4.81293         0.003185      0.003757      0.004110
     -0.18013     -1.04183      5.12405         0.000267     -0.000445     -0.001194
      0.70327     -1.92676      3.79911        -0.000231     -0.000817      0.000051
      1.07692     -2.29111      5.51633         0.000535     -0.001015      0.000424
     -1.09942      5.14300      4.81561         0.000209     -0.000081     -0.000362
     -4.19884     -3.35588      7.81085         0.000662      0.000453      0.000437
     -3.33679     -0.84261      7.91664         0.005061     -0.000254      0.000176
     -1.68333      0.12372      9.79044         0.001444     -0.002239     -0.003942
     -1.72128      1.34011      2.46286         0.002708      0.001098      0.000978
     -1.65897      1.06724      7.30586         0.000498     -0.002790      0.000930
     -0.88638      1.80959      4.88979        -0.000111      0.000463      0.001212
     -0.79453      3.51148      6.92430         0.000157     -0.001242      0.000099
     -0.74456     -1.38999      7.80050         0.034451     -0.002704     -0.007945
     -0.51108     -1.06699     11.91221         0.000863     -0.000778     -0.001582
     -4.57496      1.42801      9.90761         0.000540      0.000360      0.000578
      0.76767     -3.51115      7.72611        -0.002572      0.014898     -0.003612
      0.88689      5.51608      6.58286         0.000501      0.000022     -0.000923
      0.83902      1.15139      2.95212         0.000171      0.000405      0.000357
      0.90569     -1.86683      9.83541        -0.001752      0.003609     -0.015014
      0.94654      1.48419      6.78482        -0.003502     -0.002742      0.001364
      1.57805     -4.92788      9.81838         0.000562      0.002348     -0.004088
      1.92911     -1.13624      7.52886        -0.228705     -0.153106      0.125832
      1.82281     -0.45849      4.84301        -0.003668      0.000285     -0.007379
     -2.11212      1.00404     12.23492        -0.001189      0.001244     -0.000060
     -5.83500     -1.31837      7.22510        -0.001367     -0.000764     -0.001415
     -1.66085      5.96682      7.20229        -0.000173      0.000100     -0.000483
      3.42798      1.19584      3.55220         0.001553      0.002602     -0.001399
      3.75571      0.86751      6.55913         0.010831      0.013935     -0.006011
      4.56770      3.37787      6.98254         0.000781      0.004448     -0.001049
     -4.60531     -1.81757      8.16265        -0.002335     -0.000966      0.000256
     -1.84811     -0.26502      8.21164        -0.011739      0.013709      0.004423
     -1.84404     -0.32870     11.34848        -0.001245     -0.000161      0.003009
     -0.64080      5.02025      6.36263        -0.000468      0.001145      0.000205
     -0.55494      1.95308      6.48741        -0.000987      0.002329     -0.002009
     -0.51264      1.97708      3.32242        -0.001528     -0.000426     -0.001820
      0.73895     -1.95291      8.22894         0.182666      0.102456     -0.089101
      0.77401     -1.94861     11.43914         0.000581     -0.000798      0.008403
      0.93668     -5.00445      8.33226         0.002939     -0.008547      0.004239
      2.12959      0.28845      3.34159        -0.000103     -0.000924      0.001888
      4.98307      1.87310      6.45833        -0.006956     -0.007471      0.001566
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30224247 eV

  ML energy  without entropy=     -320.30224247  ML energy(sigma->0) =     -320.30224247

      MLFF:  cpu time      0.0193: real time      0.0443
     LOOP+:  cpu time      0.0193: real time      0.0443
 Finite differences progress:
  Degree of freedom:  70/126
  Displacement:        1/  2
  Total:             139/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


 Subroutine INISYM returns: Found  1 space group operations
 (whereof  1 operations are pure point group operations),
 and found     1 'primitive' translations

 
 KPOINTS: auto k-points                           

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    1    1    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.32838   -14.25701   -11.83224    -0.20679    -0.35171    -0.05070
  in kB     -26.54117   -28.39039   -23.56188    -0.41179    -0.70036    -0.10096
  external pressure =      -26.16 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.16 kB
  Total+kin.   -26.541     -28.390     -23.562      -0.412      -0.700      -0.101
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925        -0.017836     -0.018286      0.011663
     -4.36816      2.20643      9.09076         0.000182     -0.000324     -0.000000
      0.76779     -1.50740      4.81293        -0.002571     -0.004065     -0.004150
     -0.18013     -1.04183      5.12405        -0.000054      0.000304      0.001280
      0.70327     -1.92676      3.79911         0.000402      0.000733     -0.000027
      1.07692     -2.29111      5.51633        -0.000335      0.000992     -0.000370
     -1.09942      5.14300      4.81561        -0.000703     -0.000007      0.000254
     -4.19884     -3.35588      7.81085        -0.000410     -0.000237     -0.000373
     -3.33679     -0.84261      7.91664        -0.005477      0.000808      0.000092
     -1.68333      0.12372      9.79044        -0.001225      0.002192      0.003954
     -1.72128      1.34011      2.46286        -0.002342     -0.001028     -0.001200
     -1.65897      1.06724      7.30586         0.000203      0.002440     -0.000968
     -0.88638      1.80959      4.88979        -0.000443     -0.000020     -0.001282
     -0.79453      3.51148      6.92430        -0.000507      0.001334     -0.000045
     -0.74456     -1.38999      7.80050        -0.035606      0.001701      0.008240
     -0.51108     -1.06699     11.91221        -0.001027      0.000389      0.001614
     -4.57496      1.42801      9.90761        -0.000111      0.000754      0.000695
      0.76767     -3.51115      7.72611         0.003158     -0.014901      0.003381
      0.88689      5.51608      6.58286        -0.000631     -0.000244      0.000464
      0.83902      1.15139      2.95212        -0.000105     -0.000329      0.000373
      0.90569     -1.86683      9.83541         0.001445     -0.004043      0.014909
      0.94654      1.48419      6.78482         0.003915      0.003332     -0.002363
      1.57805     -4.92788      9.81838        -0.000526     -0.002383      0.004058
      1.90911     -1.13624      7.52886         0.234360      0.160476     -0.131369
      1.82281     -0.45849      4.84301         0.004194     -0.000517      0.007553
     -2.11212      1.00404     12.23492         0.001159     -0.001597      0.000130
     -5.83500     -1.31837      7.22510         0.001278      0.000615      0.001145
     -1.66085      5.96682      7.20229         0.000189      0.000233      0.000340
      3.42798      1.19584      3.55220        -0.001552     -0.002312      0.001426
      3.75571      0.86751      6.55913        -0.010514     -0.014173      0.006188
      4.56770      3.37787      6.98254        -0.000758     -0.004688      0.001118
     -4.60531     -1.81757      8.16265         0.002055      0.001204     -0.000306
     -1.84811     -0.26502      8.21164         0.011611     -0.014065     -0.004343
     -1.84404     -0.32870     11.34848         0.001148     -0.000267     -0.003158
     -0.64080      5.02025      6.36263         0.000022     -0.001103     -0.000446
     -0.55494      1.95308      6.48741         0.000945     -0.001941      0.001613
     -0.51264      1.97708      3.32242         0.001581      0.000814      0.001967
      0.73895     -1.95291      8.22894        -0.189262     -0.108741      0.093969
      0.77401     -1.94861     11.43914        -0.000838      0.000262     -0.008418
      0.93668     -5.00445      8.33226        -0.002656      0.008381     -0.004281
      2.12959      0.28845      3.34159         0.000360      0.001147     -0.001758
      4.98307      1.87310      6.45833         0.007280      0.007159     -0.001564
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30222930 eV

  ML energy  without entropy=     -320.30222930  ML energy(sigma->0) =     -320.30222930

      MLFF:  cpu time      0.0213: real time      0.0216
     LOOP+:  cpu time      0.0213: real time      0.0216
 Finite differences progress:
  Degree of freedom:  70/126
  Displacement:        2/  2
  Total:             140/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


 Subroutine INISYM returns: Found  1 space group operations
 (whereof  1 operations are pure point group operations),
 and found     1 'primitive' translations

 
 KPOINTS: auto k-points                           

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    1    1    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.76441   -14.20909   -11.86398    -0.46921    -0.37744     0.12986
  in kB     -27.40946   -28.29496   -23.62507    -0.93435    -0.75162     0.25859
  external pressure =      -26.44 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.44 kB
  Total+kin.   -27.409     -28.295     -23.625      -0.934      -0.752       0.259
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925         0.019694      0.143995     -0.082327
     -4.36816      2.20643      9.09076         0.000188      0.000308      0.000067
      0.76779     -1.50740      4.81293         0.003387      0.004340      0.002853
     -0.18013     -1.04183      5.12405        -0.000029     -0.000844     -0.000176
      0.70327     -1.92676      3.79911        -0.000007     -0.000957      0.000556
      1.07692     -2.29111      5.51633        -0.000513     -0.000601     -0.000323
     -1.09942      5.14300      4.81561        -0.000421      0.000130     -0.000447
     -4.19884     -3.35588      7.81085         0.000139      0.000727     -0.000747
     -3.33679     -0.84261      7.91664         0.000436     -0.000202      0.000245
     -1.68333      0.12372      9.79044         0.000395     -0.000603      0.000213
     -1.72128      1.34011      2.46286         0.002689      0.000476      0.000398
     -1.65897      1.06724      7.30586        -0.002156     -0.002210      0.001341
     -0.88638      1.80959      4.88979        -0.002217      0.000567     -0.002864
     -0.79453      3.51148      6.92430        -0.002721      0.003456      0.000254
     -0.74456     -1.38999      7.80050         0.007010     -0.010906     -0.000447
     -0.51108     -1.06699     11.91221         0.000966     -0.000141     -0.001548
     -4.57496      1.42801      9.90761         0.000300      0.000709      0.000714
      0.76767     -3.51115      7.72611         0.015311      0.036584     -0.008323
      0.88689      5.51608      6.58286         0.000268      0.000850     -0.000087
      0.83902      1.15139      2.95212         0.000348      0.000705     -0.000375
      0.90569     -1.86683      9.83541         0.006387     -0.002411     -0.018055
      0.94654      1.48419      6.78482        -0.014845      0.019476     -0.009089
      1.57805     -4.92788      9.81838         0.000834      0.003313     -0.006879
      1.91911     -1.12624      7.52886        -0.155968     -0.291581      0.181872
      1.82281     -0.45849      4.84301        -0.000554     -0.001769     -0.010707
     -2.11212      1.00404     12.23492        -0.001474      0.004286      0.001301
     -5.83500     -1.31837      7.22510        -0.000997     -0.000670     -0.001945
     -1.66085      5.96682      7.20229         0.000086      0.000001     -0.000739
      3.42798      1.19584      3.55220         0.004526      0.005531     -0.002355
      3.75571      0.86751      6.55913         0.014917      0.010249     -0.005984
      4.56770      3.37787      6.98254         0.001055      0.003979     -0.001306
     -4.60531     -1.81757      8.16265         0.000300      0.000155      0.000906
     -1.84811     -0.26502      8.21164        -0.001457      0.004727     -0.000646
     -1.84404     -0.32870     11.34848        -0.000268     -0.002486     -0.001224
     -0.64080      5.02025      6.36263         0.000062     -0.001897      0.000367
     -0.55494      1.95308      6.48741         0.014412     -0.003458      0.001778
     -0.51264      1.97708      3.32242        -0.000469     -0.000810      0.001996
      0.73895     -1.95291      8.22894         0.099871      0.106302     -0.060695
      0.77401     -1.94861     11.43914        -0.000669     -0.001307      0.008335
      0.93668     -5.00445      8.33226         0.002186     -0.018689      0.007464
      2.12959      0.28845      3.34159        -0.002334     -0.002090      0.003459
      4.98307      1.87310      6.45833        -0.008669     -0.007235      0.003164
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30194137 eV

  ML energy  without entropy=     -320.30194137  ML energy(sigma->0) =     -320.30194137

      MLFF:  cpu time      0.0197: real time      0.0314
     LOOP+:  cpu time      0.0197: real time      0.0314
 Finite differences progress:
  Degree of freedom:  71/126
  Displacement:        1/  2
  Total:             141/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


 Subroutine INISYM returns: Found  1 space group operations
 (whereof  1 operations are pure point group operations),
 and found     1 'primitive' translations

 
 KPOINTS: auto k-points                           

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    1    1    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.45627   -14.43849   -11.92782    -0.24186    -0.21853    -0.00491
  in kB     -26.79585   -28.75178   -23.75221    -0.48163    -0.43517    -0.00978
  external pressure =      -26.43 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.43 kB
  Total+kin.   -26.796     -28.752     -23.752      -0.482      -0.435      -0.010
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925        -0.018281     -0.137526      0.076641
     -4.36816      2.20643      9.09076        -0.000058     -0.000010      0.000294
      0.76779     -1.50740      4.81293        -0.002727     -0.004547     -0.002820
     -0.18013     -1.04183      5.12405         0.000189      0.000718      0.000219
      0.70327     -1.92676      3.79911         0.000183      0.000879     -0.000517
      1.07692     -2.29111      5.51633         0.000685      0.000507      0.000399
     -1.09942      5.14300      4.81561        -0.000066     -0.000209      0.000331
     -4.19884     -3.35588      7.81085         0.000113     -0.000501      0.000805
     -3.33679     -0.84261      7.91664        -0.000820      0.000755      0.000019
     -1.68333      0.12372      9.79044        -0.000156      0.000515     -0.000248
     -1.72128      1.34011      2.46286        -0.002313     -0.000418     -0.000606
     -1.65897      1.06724      7.30586         0.002825      0.001818     -0.001358
     -0.88638      1.80959      4.88979         0.001627     -0.000127      0.002755
     -0.79453      3.51148      6.92430         0.002350     -0.003337     -0.000196
     -0.74456     -1.38999      7.80050        -0.007398      0.010025      0.000584
     -0.51108     -1.06699     11.91221        -0.001121     -0.000247      0.001572
     -4.57496      1.42801      9.90761         0.000131      0.000398      0.000551
      0.76767     -3.51115      7.72611        -0.015100     -0.037208      0.008145
      0.88689      5.51608      6.58286        -0.000395     -0.001072     -0.000382
      0.83902      1.15139      2.95212        -0.000289     -0.000632      0.001102
      0.90569     -1.86683      9.83541        -0.006786      0.002124      0.017932
      0.94654      1.48419      6.78482         0.014893     -0.018477      0.008002
      1.57805     -4.92788      9.81838        -0.000784     -0.003348      0.006858
      1.91911     -1.14624      7.52886         0.157597      0.287146     -0.178694
      1.82281     -0.45849      4.84301         0.001096      0.001441      0.010809
     -2.11212      1.00404     12.23492         0.001450     -0.004646     -0.001240
     -5.83500     -1.31837      7.22510         0.000912      0.000521      0.001661
     -1.66085      5.96682      7.20229        -0.000071      0.000329      0.000599
      3.42798      1.19584      3.55220        -0.004538     -0.005275      0.002381
      3.75571      0.86751      6.55913        -0.014344     -0.010465      0.006162
      4.56770      3.37787      6.98254        -0.001021     -0.004208      0.001381
     -4.60531     -1.81757      8.16265        -0.000613      0.000061     -0.000946
     -1.84811     -0.26502      8.21164         0.001236     -0.004915      0.000743
     -1.84404     -0.32870     11.34848         0.000157      0.002076      0.001122
     -0.64080      5.02025      6.36263        -0.000505      0.001910     -0.000597
     -0.55494      1.95308      6.48741        -0.014195      0.003768     -0.002160
     -0.51264      1.97708      3.32242         0.000536      0.001190     -0.001820
      0.73895     -1.95291      8.22894        -0.104322     -0.107582      0.062791
      0.77401     -1.94861     11.43914         0.000383      0.000764     -0.008317
      0.93668     -5.00445      8.33226        -0.001961      0.018593     -0.007523
      2.12959      0.28845      3.34159         0.002601      0.002321     -0.003224
      4.98307      1.87310      6.45833         0.008904      0.006892     -0.003213
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30195206 eV

  ML energy  without entropy=     -320.30195206  ML energy(sigma->0) =     -320.30195206

      MLFF:  cpu time      0.0203: real time      0.0221
     LOOP+:  cpu time      0.0203: 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       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


 Subroutine INISYM returns: Found  1 space group operations
 (whereof  1 operations are pure point group operations),
 and found     1 'primitive' translations

 
 KPOINTS: auto k-points                           

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    1    1    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.48361   -14.39989   -11.90552    -0.27909    -0.26985    -0.03126
  in kB     -26.85029   -28.67491   -23.70780    -0.55575    -0.53736    -0.06226
  external pressure =      -26.41 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.41 kB
  Total+kin.   -26.850     -28.675     -23.708      -0.556      -0.537      -0.062
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925        -0.013365     -0.082517      0.069662
     -4.36816      2.20643      9.09076        -0.000111     -0.000101      0.000148
      0.76779     -1.50740      4.81293        -0.001808      0.000758      0.002576
     -0.18013     -1.04183      5.12405         0.000319     -0.000600     -0.000510
      0.70327     -1.92676      3.79911         0.000681     -0.001232      0.000617
      1.07692     -2.29111      5.51633         0.000142     -0.001839      0.002163
     -1.09942      5.14300      4.81561        -0.000126     -0.000110      0.000848
     -4.19884     -3.35588      7.81085         0.000670     -0.000915      0.000944
     -3.33679     -0.84261      7.91664        -0.000554      0.000633      0.000634
     -1.68333      0.12372      9.79044        -0.001193      0.000959      0.000385
     -1.72128      1.34011      2.46286        -0.000465     -0.000718     -0.000218
     -1.65897      1.06724      7.30586         0.000938      0.001437     -0.001037
     -0.88638      1.80959      4.88979         0.000491     -0.000034      0.000726
     -0.79453      3.51148      6.92430         0.000460     -0.000512      0.000322
     -0.74456     -1.38999      7.80050        -0.008008      0.001095     -0.006931
     -0.51108     -1.06699     11.91221        -0.003176      0.001573      0.003272
     -4.57496      1.42801      9.90761         0.000212      0.000835      0.000454
      0.76767     -3.51115      7.72611        -0.002638     -0.008232     -0.005396
      0.88689      5.51608      6.58286        -0.001105     -0.000321      0.000329
      0.83902      1.15139      2.95212         0.000982     -0.001685      0.001806
      0.90569     -1.86683      9.83541        -0.015921     -0.012435      0.035539
      0.94654      1.48419      6.78482         0.005119     -0.007361     -0.002267
      1.57805     -4.92788      9.81838        -0.000660     -0.002222      0.001408
      1.91911     -1.13624      7.53886         0.129094      0.179941     -0.187135
      1.82281     -0.45849      4.84301         0.002235     -0.004747      0.020229
     -2.11212      1.00404     12.23492        -0.000386     -0.000953      0.000279
     -5.83500     -1.31837      7.22510         0.002210      0.000187      0.003093
     -1.66085      5.96682      7.20229        -0.001094      0.000589      0.002785
      3.42798      1.19584      3.55220        -0.002565     -0.002175      0.001253
      3.75571      0.86751      6.55913        -0.007149     -0.007302     -0.000103
      4.56770      3.37787      6.98254        -0.000334     -0.005244      0.003139
     -4.60531     -1.81757      8.16265        -0.001848      0.000840     -0.002570
     -1.84811     -0.26502      8.21164         0.003346     -0.004288      0.000450
     -1.84404     -0.32870     11.34848         0.002999     -0.001193     -0.001036
     -0.64080      5.02025      6.36263         0.000800     -0.000139     -0.001718
     -0.55494      1.95308      6.48741        -0.004792      0.001202      0.000169
     -0.51264      1.97708      3.32242        -0.001107      0.001905     -0.001201
      0.73895     -1.95291      8.22894        -0.090242     -0.062537      0.084989
      0.77401     -1.94861     11.43914         0.000161      0.000109     -0.017064
      0.93668     -5.00445      8.33226         0.001374      0.006762     -0.001618
      2.12959      0.28845      3.34159         0.002487      0.004774     -0.008737
      4.98307      1.87310      6.45833         0.003926      0.005815     -0.000678
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30245729 eV

  ML energy  without entropy=     -320.30245729  ML energy(sigma->0) =     -320.30245729

      MLFF:  cpu time      0.0196: real time      0.0251
     LOOP+:  cpu time      0.0196: real time      0.0251
 Finite differences progress:
  Degree of freedom:  72/126
  Displacement:        1/  2
  Total:             143/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


 Subroutine INISYM returns: Found  1 space group operations
 (whereof  1 operations are pure point group operations),
 and found     1 'primitive' translations

 
 KPOINTS: auto k-points                           

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    1    1    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.73977   -14.24785   -11.89378    -0.43211    -0.32085     0.16041
  in kB     -27.36040   -28.37215   -23.68442    -0.86048    -0.63891     0.31943
  external pressure =      -26.47 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.47 kB
  Total+kin.   -27.360     -28.372     -23.684      -0.860      -0.639       0.319
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925         0.013940      0.086026     -0.070876
     -4.36816      2.20643      9.09076         0.000246      0.000409      0.000225
      0.76779     -1.50740      4.81293         0.002520     -0.000962     -0.002539
     -0.18013     -1.04183      5.12405        -0.000154      0.000473      0.000541
      0.70327     -1.92676      3.79911        -0.000541      0.001139     -0.000604
      1.07692     -2.29111      5.51633        -0.000016      0.001730     -0.002202
     -1.09942      5.14300      4.81561        -0.000355      0.000021     -0.000955
     -4.19884     -3.35588      7.81085        -0.000415      0.001134     -0.000877
     -3.33679     -0.84261      7.91664         0.000175     -0.000074     -0.000370
     -1.68333      0.12372      9.79044         0.001428     -0.001034     -0.000427
     -1.72128      1.34011      2.46286         0.000815      0.000773     -0.000007
     -1.65897      1.06724      7.30586        -0.000222     -0.001820      0.001014
     -0.88638      1.80959      4.88979        -0.001058      0.000479     -0.000795
     -0.79453      3.51148      6.92430        -0.000805      0.000593     -0.000277
     -0.74456     -1.38999      7.80050         0.007569     -0.002017      0.006990
     -0.51108     -1.06699     11.91221         0.003000     -0.001957     -0.003230
     -4.57496      1.42801      9.90761         0.000219      0.000267      0.000812
      0.76767     -3.51115      7.72611         0.003218      0.008343      0.005051
      0.88689      5.51608      6.58286         0.000976      0.000098     -0.000797
      0.83902      1.15139      2.95212        -0.000939      0.001773     -0.001088
      0.90569     -1.86683      9.83541         0.015294      0.011826     -0.035140
      0.94654      1.48419      6.78482        -0.004776      0.007965      0.001344
      1.57805     -4.92788      9.81838         0.000693      0.002178     -0.001436
      1.91911     -1.13624      7.51886        -0.128068     -0.180571      0.188301
      1.82281     -0.45849      4.84301        -0.001717      0.004580     -0.020493
     -2.11212      1.00404     12.23492         0.000357      0.000621     -0.000206
     -5.83500     -1.31837      7.22510        -0.002286     -0.000342     -0.003353
     -1.66085      5.96682      7.20229         0.001131     -0.000262     -0.002946
      3.42798      1.19584      3.55220         0.002595      0.002476     -0.001212
      3.75571      0.86751      6.55913         0.007417      0.006929      0.000385
      4.56770      3.37787      6.98254         0.000350      0.004961     -0.003060
     -4.60531     -1.81757      8.16265         0.001511     -0.000618      0.002507
     -1.84811     -0.26502      8.21164        -0.003560      0.004063     -0.000342
     -1.84404     -0.32870     11.34848        -0.003063      0.000747      0.000914
     -0.64080      5.02025      6.36263        -0.001268      0.000204      0.001500
     -0.55494      1.95308      6.48741         0.004831     -0.000847     -0.000578
     -0.51264      1.97708      3.32242         0.001205     -0.001530      0.001355
      0.73895     -1.95291      8.22894         0.087228      0.060541     -0.085415
      0.77401     -1.94861     11.43914        -0.000444     -0.000630      0.017017
      0.93668     -5.00445      8.33226        -0.001134     -0.006990      0.001579
      2.12959      0.28845      3.34159        -0.002266     -0.004595      0.009002
      4.98307      1.87310      6.45833        -0.003632     -0.006097      0.000685
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30245255 eV

  ML energy  without entropy=     -320.30245255  ML energy(sigma->0) =     -320.30245255

      MLFF:  cpu time      0.0211: real time      0.0214
     LOOP+:  cpu time      0.0211: real time      0.0214
 Finite differences progress:
  Degree of freedom:  72/126
  Displacement:        2/  2
  Total:             144/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


 Subroutine INISYM returns: Found  1 space group operations
 (whereof  1 operations are pure point group operations),
 and found     1 'primitive' translations

 
 KPOINTS: auto k-points                           

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    1    1    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.73001   -14.39394   -11.82841    -0.43882    -0.30980     0.03622
  in kB     -27.34097   -28.66306   -23.55426    -0.87383    -0.61691     0.07213
  external pressure =      -26.52 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.52 kB
  Total+kin.   -27.341     -28.663     -23.554      -0.874      -0.617       0.072
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925         0.016802      0.004209      0.001518
     -4.36816      2.20643      9.09076         0.000207      0.000634      0.000583
      0.76779     -1.50740      4.81293         0.095461      0.041938      0.003383
     -0.18013     -1.04183      5.12405         0.021365      0.031345      0.001870
      0.70327     -1.92676      3.79911         0.009267      0.009719     -0.000262
      1.07692     -2.29111      5.51633         0.002454      0.005515     -0.001556
     -1.09942      5.14300      4.81561         0.000255     -0.001190     -0.001938
     -4.19884     -3.35588      7.81085         0.000115     -0.000959     -0.000230
     -3.33679     -0.84261      7.91664         0.000009      0.000275     -0.000034
     -1.68333      0.12372      9.79044         0.000501      0.000189     -0.000884
     -1.72128      1.34011      2.46286         0.003422      0.000589      0.001659
     -1.65897      1.06724      7.30586         0.000328      0.000357     -0.000559
     -0.88638      1.80959      4.88979        -0.000526     -0.000781     -0.000087
     -0.79453      3.51148      6.92430         0.000539     -0.002510     -0.000729
     -0.74456     -1.38999      7.80050        -0.000825     -0.000051     -0.001467
     -0.51108     -1.06699     11.91221         0.000492     -0.000279     -0.000126
     -4.57496      1.42801      9.90761         0.000219      0.000869     -0.000458
      0.76767     -3.51115      7.72611         0.001147      0.003307     -0.001891
      0.88689      5.51608      6.58286         0.001419     -0.000791     -0.001775
      0.83902      1.15139      2.95212        -0.000852     -0.008564      0.010111
      0.90569     -1.86683      9.83541        -0.000402      0.000150      0.000447
      0.94654      1.48419      6.78482        -0.001836     -0.003474     -0.004220
      1.57805     -4.92788      9.81838         0.002624      0.001402      0.000573
      1.91911     -1.13624      7.52886        -0.004349     -0.000502      0.001987
      1.83281     -0.45849      4.84301        -0.179722     -0.112446      0.019042
     -2.11212      1.00404     12.23492         0.002617     -0.000648     -0.001707
     -5.83500     -1.31837      7.22510         0.000125     -0.000158     -0.000205
     -1.66085      5.96682      7.20229        -0.002160     -0.002374     -0.010097
      3.42798      1.19584      3.55220         0.014469      0.015082     -0.011642
      3.75571      0.86751      6.55913         0.007896      0.006859      0.006033
      4.56770      3.37787      6.98254         0.001021      0.002687      0.000829
     -4.60531     -1.81757      8.16265        -0.000516      0.001559      0.000943
     -1.84811     -0.26502      8.21164        -0.000746     -0.000727      0.001584
     -1.84404     -0.32870     11.34848        -0.002481      0.000564      0.002019
     -0.64080      5.02025      6.36263        -0.003301      0.005311      0.003173
     -0.55494      1.95308      6.48741        -0.001275      0.001835      0.001366
     -0.51264      1.97708      3.32242        -0.002036      0.000766     -0.000606
      0.73895     -1.95291      8.22894         0.001635     -0.001066      0.000994
      0.77401     -1.94861     11.43914        -0.000439     -0.001566      0.000300
      0.93668     -5.00445      8.33226        -0.010124     -0.005044      0.001357
      2.12959      0.28845      3.34159         0.034580      0.012604     -0.017778
      4.98307      1.87310      6.45833        -0.007378     -0.004634     -0.001519
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30249298 eV

  ML energy  without entropy=     -320.30249298  ML energy(sigma->0) =     -320.30249298

      MLFF:  cpu time      0.0207: real time      0.0215
     LOOP+:  cpu time      0.0207: real time      0.0215
 Finite differences progress:
  Degree of freedom:  73/126
  Displacement:        1/  2
  Total:             145/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


 Subroutine INISYM returns: Found  1 space group operations
 (whereof  1 operations are pure point group operations),
 and found     1 'primitive' translations

 
 KPOINTS: auto k-points                           

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    1    1    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.49458   -14.25365   -11.97047    -0.27128    -0.27961     0.09342
  in kB     -26.87214   -28.38371   -23.83713    -0.54021    -0.55679     0.18603
  external pressure =      -26.36 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.36 kB
  Total+kin.   -26.872     -28.384     -23.837      -0.540      -0.557       0.186
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925        -0.016838     -0.003837     -0.001925
     -4.36816      2.20643      9.09076        -0.000075     -0.000327     -0.000208
      0.76779     -1.50740      4.81293        -0.097740     -0.046080     -0.003551
     -0.18013     -1.04183      5.12405        -0.021989     -0.031916     -0.001723
      0.70327     -1.92676      3.79911        -0.009307     -0.010156     -0.000052
      1.07692     -2.29111      5.51633        -0.002085     -0.005808      0.001816
     -1.09942      5.14300      4.81561        -0.000744      0.001109      0.001848
     -4.19884     -3.35588      7.81085         0.000143      0.001149      0.000299
     -3.33679     -0.84261      7.91664        -0.000415      0.000283      0.000297
     -1.68333      0.12372      9.79044        -0.000280     -0.000255      0.000875
     -1.72128      1.34011      2.46286        -0.003009     -0.000527     -0.001854
     -1.65897      1.06724      7.30586         0.000368     -0.000725      0.000520
     -0.88638      1.80959      4.88979         0.000030      0.001205     -0.000004
     -0.79453      3.51148      6.92430        -0.000898      0.002627      0.000787
     -0.74456     -1.38999      7.80050         0.000134     -0.000835      0.001616
     -0.51108     -1.06699     11.91221        -0.000664     -0.000102      0.000175
     -4.57496      1.42801      9.90761         0.000211      0.000250      0.001713
      0.76767     -3.51115      7.72611        -0.000604     -0.003382      0.001589
      0.88689      5.51608      6.58286        -0.001567      0.000566      0.001300
      0.83902      1.15139      2.95212         0.001050      0.008636     -0.009384
      0.90569     -1.86683      9.83541         0.000043     -0.000536     -0.000512
      0.94654      1.48419      6.78482         0.002231      0.004137      0.003199
      1.57805     -4.92788      9.81838        -0.002553     -0.001426     -0.000598
      1.91911     -1.13624      7.52886         0.003514      0.001150     -0.001967
      1.81281     -0.45849      4.84301         0.184195      0.117031     -0.019169
     -2.11212      1.00404     12.23492        -0.002642      0.000285      0.001770
     -5.83500     -1.31837      7.22510        -0.000200      0.000010     -0.000057
     -1.66085      5.96682      7.20229         0.002095      0.002741      0.010067
      3.42798      1.19584      3.55220        -0.014295     -0.014491      0.011404
      3.75571      0.86751      6.55913        -0.007582     -0.007134     -0.005718
      4.56770      3.37787      6.98254        -0.000991     -0.002930     -0.000737
     -4.60531     -1.81757      8.16265         0.000201     -0.001326     -0.001003
     -1.84811     -0.26502      8.21164         0.000641      0.000418     -0.001520
     -1.84404     -0.32870     11.34848         0.002389     -0.000975     -0.002136
     -0.64080      5.02025      6.36263         0.002896     -0.005305     -0.003406
     -0.55494      1.95308      6.48741         0.001263     -0.001463     -0.001754
     -0.51264      1.97708      3.32242         0.002001     -0.000340      0.000802
      0.73895     -1.95291      8.22894        -0.002358      0.000737     -0.001048
      0.77401     -1.94861     11.43914         0.000166      0.001028     -0.000398
      0.93668     -5.00445      8.33226         0.010353      0.004919     -0.001399
      2.12959      0.28845      3.34159        -0.034710     -0.012692      0.018555
      4.98307      1.87310      6.45833         0.007624      0.004288      0.001494
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30247450 eV

  ML energy  without entropy=     -320.30247450  ML energy(sigma->0) =     -320.30247450

      MLFF:  cpu time      0.0194: real time      0.0348
     LOOP+:  cpu time      0.0194: real time      0.0348
 Finite differences progress:
  Degree of freedom:  73/126
  Displacement:        2/  2
  Total:             146/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


 Subroutine INISYM returns: Found  1 space group operations
 (whereof  1 operations are pure point group operations),
 and found     1 'primitive' translations

 
 KPOINTS: auto k-points                           

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    1    1    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.68281   -14.39853   -11.74862    -0.45975    -0.35552     0.05628
  in kB     -27.24698   -28.67221   -23.39535    -0.91551    -0.70795     0.11208
  external pressure =      -26.44 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.44 kB
  Total+kin.   -27.247     -28.672     -23.395      -0.916      -0.708       0.112
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925         0.002531      0.023253      0.010387
     -4.36816      2.20643      9.09076         0.000866      0.001364      0.000920
      0.76779     -1.50740      4.81293         0.042149      0.092223      0.003059
     -0.18013     -1.04183      5.12405         0.003732     -0.000597     -0.000759
      0.70327     -1.92676      3.79911         0.015594      0.015706     -0.003816
      1.07692     -2.29111      5.51633         0.029388      0.020775      0.004195
     -1.09942      5.14300      4.81561        -0.000512      0.000645     -0.000179
     -4.19884     -3.35588      7.81085        -0.001452      0.004069     -0.000526
     -3.33679     -0.84261      7.91664        -0.000299      0.000523      0.000286
     -1.68333      0.12372      9.79044        -0.000036     -0.000121      0.000046
     -1.72128      1.34011      2.46286        -0.000942      0.000559     -0.000433
     -1.65897      1.06724      7.30586        -0.002357     -0.001011      0.001472
     -0.88638      1.80959      4.88979        -0.002689      0.000564      0.000929
     -0.79453      3.51148      6.92430        -0.002541      0.003216      0.001254
     -0.74456     -1.38999      7.80050         0.000109     -0.000678     -0.000928
     -0.51108     -1.06699     11.91221         0.000049     -0.000148     -0.000083
     -4.57496      1.42801      9.90761         0.000231      0.000567     -0.000719
      0.76767     -3.51115      7.72611         0.001831      0.003784     -0.002474
      0.88689      5.51608      6.58286         0.000353     -0.000513     -0.000936
      0.83902      1.15139      2.95212        -0.012298      0.009477     -0.014946
      0.90569     -1.86683      9.83541         0.000352      0.000347     -0.000596
      0.94654      1.48419      6.78482        -0.008445      0.006017      0.008171
      1.57805     -4.92788      9.81838         0.002695      0.001625     -0.000050
      1.91911     -1.13624      7.52886        -0.000015     -0.001272     -0.004653
      1.82281     -0.44849      4.84301        -0.112162     -0.226046      0.049919
     -2.11212      1.00404     12.23492         0.003331     -0.000717     -0.001930
     -5.83500     -1.31837      7.22510        -0.000147      0.000426     -0.000149
     -1.66085      5.96682      7.20229        -0.001073     -0.003598      0.007219
      3.42798      1.19584      3.55220         0.017753      0.010660     -0.011841
      3.75571      0.86751      6.55913         0.006482      0.002654      0.004622
      4.56770      3.37787      6.98254         0.000356      0.002260      0.000499
     -4.60531     -1.81757      8.16265         0.000381     -0.002373     -0.000470
     -1.84811     -0.26502      8.21164         0.000564      0.001739     -0.000898
     -1.84404     -0.32870     11.34848        -0.001174      0.000870      0.001430
     -0.64080      5.02025      6.36263         0.000052     -0.000594      0.001180
     -0.55494      1.95308      6.48741         0.010662     -0.003281     -0.000936
     -0.51264      1.97708      3.32242         0.011722     -0.006525     -0.001712
      0.73895     -1.95291      8.22894        -0.001365     -0.001375      0.001770
      0.77401     -1.94861     11.43914        -0.000315     -0.001553      0.000436
      0.93668     -5.00445      8.33226        -0.011672     -0.006636      0.001256
      2.12959      0.28845      3.34159         0.012028      0.058221     -0.050432
      4.98307      1.87310      6.45833        -0.003718     -0.004508      0.000416
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30225895 eV

  ML energy  without entropy=     -320.30225895  ML energy(sigma->0) =     -320.30225895

      MLFF:  cpu time      0.0335: real time      0.0338
     LOOP+:  cpu time      0.0335: real time      0.0338
 Finite differences progress:
  Degree of freedom:  74/126
  Displacement:        1/  2
  Total:             147/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


 Subroutine INISYM returns: Found  1 space group operations
 (whereof  1 operations are pure point group operations),
 and found     1 'primitive' translations

 
 KPOINTS: auto k-points                           

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    1    1    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.53660   -14.25359   -12.04667    -0.24966    -0.23441     0.07229
  in kB     -26.95583   -28.38359   -23.98888    -0.49715    -0.46679     0.14396
  external pressure =      -26.44 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.44 kB
  Total+kin.   -26.956     -28.384     -23.989      -0.497      -0.467       0.144
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925        -0.002388     -0.022931     -0.010440
     -4.36816      2.20643      9.09076        -0.000746     -0.001070     -0.000550
      0.76779     -1.50740      4.81293        -0.045580     -0.096159     -0.003281
     -0.18013     -1.04183      5.12405        -0.003659      0.000751      0.000859
      0.70327     -1.92676      3.79911        -0.015857     -0.016147      0.003632
      1.07692     -2.29111      5.51633        -0.029810     -0.021573     -0.003885
     -1.09942      5.14300      4.81561         0.000020     -0.000718      0.000101
     -4.19884     -3.35588      7.81085         0.001707     -0.003864      0.000588
     -3.33679     -0.84261      7.91664        -0.000117      0.000035     -0.000017
     -1.68333      0.12372      9.79044         0.000252      0.000057     -0.000053
     -1.72128      1.34011      2.46286         0.001325     -0.000498      0.000219
     -1.65897      1.06724      7.30586         0.003037      0.000639     -0.001507
     -0.88638      1.80959      4.88979         0.002132     -0.000142     -0.001035
     -0.79453      3.51148      6.92430         0.002182     -0.003093     -0.001219
     -0.74456     -1.38999      7.80050        -0.000798     -0.000214      0.001041
     -0.51108     -1.06699     11.91221        -0.000223     -0.000232      0.000134
     -4.57496      1.42801      9.90761         0.000206      0.000557      0.001971
      0.76767     -3.51115      7.72611        -0.001286     -0.003869      0.002178
      0.88689      5.51608      6.58286        -0.000506      0.000296      0.000478
      0.83902      1.15139      2.95212         0.012257     -0.009407      0.015524
      0.90569     -1.86683      9.83541        -0.000712     -0.000735      0.000527
      0.94654      1.48419      6.78482         0.008763     -0.005388     -0.009147
      1.57805     -4.92788      9.81838        -0.002623     -0.001660      0.000033
      1.91911     -1.13624      7.52886        -0.000818      0.001943      0.004670
      1.82281     -0.46849      4.84301         0.117327      0.230387     -0.048463
     -2.11212      1.00404     12.23492        -0.003351      0.000354      0.001999
     -5.83500     -1.31837      7.22510         0.000071     -0.000572     -0.000113
     -1.66085      5.96682      7.20229         0.001060      0.004016     -0.007237
      3.42798      1.19584      3.55220        -0.017377     -0.010126      0.011555
      3.75571      0.86751      6.55913        -0.006214     -0.003051     -0.004388
      4.56770      3.37787      6.98254        -0.000323     -0.002519     -0.000407
     -4.60531     -1.81757      8.16265        -0.000689      0.002592      0.000410
     -1.84811     -0.26502      8.21164        -0.000681     -0.002038      0.000985
     -1.84404     -0.32870     11.34848         0.001100     -0.001285     -0.001568
     -0.64080      5.02025      6.36263        -0.000438      0.000568     -0.001428
     -0.55494      1.95308      6.48741        -0.010593      0.003630      0.000566
     -0.51264      1.97708      3.32242        -0.011654      0.006905      0.001892
      0.73895     -1.95291      8.22894         0.000650      0.001033     -0.001802
      0.77401     -1.94861     11.43914         0.000040      0.001023     -0.000535
      0.93668     -5.00445      8.33226         0.011898      0.006493     -0.001321
      2.12959      0.28845      3.34159        -0.011559     -0.058157      0.049476
      4.98307      1.87310      6.45833         0.003975      0.004169     -0.000442
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30224597 eV

  ML energy  without entropy=     -320.30224597  ML energy(sigma->0) =     -320.30224597

      MLFF:  cpu time      0.0283: real time      0.0308
     LOOP+:  cpu time      0.0283: real time      0.0308
 Finite differences progress:
  Degree of freedom:  74/126
  Displacement:        2/  2
  Total:             148/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


 Subroutine INISYM returns: Found  1 space group operations
 (whereof  1 operations are pure point group operations),
 and found     1 'primitive' translations

 
 KPOINTS: auto k-points                           

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    1    1    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.61537   -14.36008   -12.06127    -0.37657    -0.19895     0.04963
  in kB     -27.11268   -28.59564   -24.01795    -0.74988    -0.39618     0.09883
  external pressure =      -26.58 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.58 kB
  Total+kin.   -27.113     -28.596     -24.018      -0.750      -0.396       0.099
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925        -0.000987      0.006697      0.040001
     -4.36816      2.20643      9.09076         0.000700      0.001521      0.000221
      0.76779     -1.50740      4.81293         0.000559     -0.001226      0.073017
     -0.18013     -1.04183      5.12405        -0.005319     -0.005922     -0.002917
      0.70327     -1.92676      3.79911         0.020341      0.018111     -0.007054
      1.07692     -2.29111      5.51633        -0.016176     -0.013566     -0.003110
     -1.09942      5.14300      4.81561        -0.001195      0.001702      0.005387
     -4.19884     -3.35588      7.81085         0.001548     -0.003186     -0.000004
     -3.33679     -0.84261      7.91664        -0.001008     -0.000250      0.000616
     -1.68333      0.12372      9.79044        -0.000945      0.000004      0.001114
     -1.72128      1.34011      2.46286         0.006120      0.000222      0.001361
     -1.65897      1.06724      7.30586        -0.001531     -0.000642      0.000294
     -0.88638      1.80959      4.88979        -0.000231      0.000600     -0.003372
     -0.79453      3.51148      6.92430        -0.003229      0.007490      0.000046
     -0.74456     -1.38999      7.80050        -0.003899     -0.001146      0.000499
     -0.51108     -1.06699     11.91221        -0.000953      0.000271      0.000494
     -4.57496      1.42801      9.90761         0.000243      0.000232      0.001139
      0.76767     -3.51115      7.72611        -0.002557     -0.006929      0.000482
      0.88689      5.51608      6.58286        -0.005240      0.000667      0.000971
      0.83902      1.15139      2.95212         0.015599     -0.019617      0.011229
      0.90569     -1.86683      9.83541        -0.002095     -0.001289      0.004576
      0.94654      1.48419      6.78482        -0.010485      0.013388      0.005390
      1.57805     -4.92788      9.81838        -0.000609     -0.000678     -0.003022
      1.91911     -1.13624      7.52886        -0.007913     -0.010519      0.020601
      1.82281     -0.45849      4.85301         0.017783      0.045587     -0.302588
     -2.11212      1.00404     12.23492        -0.002567     -0.000261      0.000980
     -5.83500     -1.31837      7.22510         0.000533     -0.000192      0.000707
     -1.66085      5.96682      7.20229        -0.012858      0.011016      0.031246
      3.42798      1.19584      3.55220        -0.010963     -0.007710     -0.000135
      3.75571      0.86751      6.55913         0.009657      0.007224     -0.000210
      4.56770      3.37787      6.98254         0.000517      0.001526      0.000632
     -4.60531     -1.81757      8.16265        -0.000154      0.001499     -0.002120
     -1.84811     -0.26502      8.21164         0.002845     -0.000095     -0.001330
     -1.84404     -0.32870     11.34848         0.003491     -0.000285     -0.001518
     -0.64080      5.02025      6.36263         0.012469     -0.014040     -0.007896
     -0.55494      1.95308      6.48741         0.011770     -0.006492      0.002936
     -0.51264      1.97708      3.32242        -0.014681      0.007345      0.006152
      0.73895     -1.95291      8.22894         0.011758      0.009485     -0.005467
      0.77401     -1.94861     11.43914        -0.000129     -0.001009     -0.002100
      0.93668     -5.00445      8.33226         0.011152      0.006987      0.000601
      2.12959      0.28845      3.34159        -0.012911     -0.041528      0.130324
      4.98307      1.87310      6.45833        -0.008447     -0.004989      0.001832
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30187692 eV

  ML energy  without entropy=     -320.30187692  ML energy(sigma->0) =     -320.30187692

      MLFF:  cpu time      0.0275: real time      0.0284
     LOOP+:  cpu time      0.0274: real time      0.0284
 Finite differences progress:
  Degree of freedom:  75/126
  Displacement:        1/  2
  Total:             149/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


 Subroutine INISYM returns: Found  1 space group operations
 (whereof  1 operations are pure point group operations),
 and found     1 'primitive' translations

 
 KPOINTS: auto k-points                           

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    1    1    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.61025   -14.28841   -11.72253    -0.33668    -0.39431     0.07819
  in kB     -27.10247   -28.45292   -23.34342    -0.67043    -0.78520     0.15570
  external pressure =      -26.30 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.30 kB
  Total+kin.   -27.102     -28.453     -23.343      -0.670      -0.785       0.156
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925         0.001738     -0.004655     -0.036513
     -4.36816      2.20643      9.09076        -0.000574     -0.001229      0.000165
      0.76779     -1.50740      4.81293        -0.000049      0.000980     -0.072623
     -0.18013     -1.04183      5.12405         0.005867      0.006027      0.002703
      0.70327     -1.92676      3.79911        -0.019998     -0.018030      0.007331
      1.07692     -2.29111      5.51633         0.016629      0.013724      0.002759
     -1.09942      5.14300      4.81561         0.000706     -0.001780     -0.005485
     -4.19884     -3.35588      7.81085        -0.001298      0.003400      0.000059
     -3.33679     -0.84261      7.91664         0.000593      0.000811     -0.000356
     -1.68333      0.12372      9.79044         0.001156     -0.000061     -0.001116
     -1.72128      1.34011      2.46286        -0.005715     -0.000154     -0.001573
     -1.65897      1.06724      7.30586         0.002181      0.000282     -0.000322
     -0.88638      1.80959      4.88979        -0.000400     -0.000133      0.003253
     -0.79453      3.51148      6.92430         0.002847     -0.007370      0.000008
     -0.74456     -1.38999      7.80050         0.003153      0.000254     -0.000382
     -0.51108     -1.06699     11.91221         0.000777     -0.000648     -0.000429
     -4.57496      1.42801      9.90761         0.000191      0.000884      0.000113
      0.76767     -3.51115      7.72611         0.003090      0.006777     -0.000785
      0.88689      5.51608      6.58286         0.005140     -0.000887     -0.001455
      0.83902      1.15139      2.95212        -0.015766      0.020060     -0.010650
      0.90569     -1.86683      9.83541         0.001708      0.000866     -0.004580
      0.94654      1.48419      6.78482         0.010816     -0.012674     -0.006492
      1.57805     -4.92788      9.81838         0.000703      0.000651      0.002981
      1.91911     -1.13624      7.52886         0.007020      0.011005     -0.020121
      1.82281     -0.45849      4.83301        -0.020455     -0.052836      0.307351
     -2.11212      1.00404     12.23492         0.002541     -0.000097     -0.000914
     -5.83500     -1.31837      7.22510        -0.000607      0.000044     -0.000963
     -1.66085      5.96682      7.20229         0.013209     -0.010920     -0.032152
      3.42798      1.19584      3.55220         0.011145      0.008111      0.000153
      3.75571      0.86751      6.55913        -0.009501     -0.007650      0.000276
      4.56770      3.37787      6.98254        -0.000476     -0.001764     -0.000528
     -4.60531     -1.81757      8.16265        -0.000158     -0.001271      0.002089
     -1.84811     -0.26502      8.21164        -0.002931     -0.000214      0.001413
     -1.84404     -0.32870     11.34848        -0.003596     -0.000146      0.001384
     -0.64080      5.02025      6.36263        -0.012984      0.014184      0.007746
     -0.55494      1.95308      6.48741        -0.011628      0.006847     -0.003265
     -0.51264      1.97708      3.32242         0.014787     -0.006961     -0.006014
      0.73895     -1.95291      8.22894        -0.012301     -0.009671      0.005391
      0.77401     -1.94861     11.43914        -0.000143      0.000483      0.001973
      0.93668     -5.00445      8.33226        -0.010921     -0.007082     -0.000663
      2.12959      0.28845      3.34159         0.014827      0.046200     -0.137928
      4.98307      1.87310      6.45833         0.008678      0.004645     -0.001839
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30186081 eV

  ML energy  without entropy=     -320.30186081  ML energy(sigma->0) =     -320.30186081

      MLFF:  cpu time      0.0207: real time      0.0342
     LOOP+:  cpu time      0.0207: real time      0.0342
 Finite differences progress:
  Degree of freedom:  75/126
  Displacement:        2/  2
  Total:             150/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


 Subroutine INISYM returns: Found  1 space group operations
 (whereof  1 operations are pure point group operations),
 and found     1 'primitive' translations

 
 KPOINTS: auto k-points                           

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    1    1    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.73557   -14.34758   -11.97108    -0.30199    -0.34064     0.16199
  in kB     -27.35203   -28.57074   -23.83836    -0.60135    -0.67833     0.32258
  external pressure =      -26.59 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.59 kB
  Total+kin.   -27.352     -28.571     -23.838      -0.601      -0.678       0.323
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925        -0.000824      0.000052      0.001766
     -4.36816      2.20643      9.09076         0.000476      0.000579     -0.000564
      0.76779     -1.50740      4.81293        -0.000794     -0.002010      0.000950
     -0.18013     -1.04183      5.12405         0.000185     -0.000223     -0.000010
      0.70327     -1.92676      3.79911         0.000156      0.000069     -0.000241
      1.07692     -2.29111      5.51633         0.000011      0.000617     -0.000617
     -1.09942      5.14300      4.81561         0.000233      0.000273      0.001691
     -4.19884     -3.35588      7.81085         0.000868     -0.000460      0.000523
     -3.33679     -0.84261      7.91664        -0.000998     -0.000186     -0.000536
     -1.68333      0.12372      9.79044        -0.004024     -0.003698     -0.013903
     -1.72128      1.34011      2.46286        -0.000020      0.000292     -0.000889
     -1.65897      1.06724      7.30586         0.000327      0.000210     -0.000971
     -0.88638      1.80959      4.88979         0.000562      0.000309     -0.000484
     -0.79453      3.51148      6.92430         0.000202      0.001632      0.000016
     -0.74456     -1.38999      7.80050         0.001620     -0.003127     -0.001081
     -0.51108     -1.06699     11.91221         0.015716     -0.024462     -0.006117
     -4.57496      1.42801      9.90761         0.000248     -0.000247      0.001608
      0.76767     -3.51115      7.72611        -0.000678     -0.015906     -0.003799
      0.88689      5.51608      6.58286        -0.003538      0.008165      0.003979
      0.83902      1.15139      2.95212         0.004544     -0.000583      0.001062
      0.90569     -1.86683      9.83541         0.001241     -0.002629     -0.005450
      0.94654      1.48419      6.78482         0.000655      0.000269     -0.001350
      1.57805     -4.92788      9.81838        -0.003809     -0.001274     -0.005318
      1.91911     -1.13624      7.52886        -0.001605     -0.001157     -0.000306
      1.82281     -0.45849      4.84301         0.002893      0.003224     -0.002534
     -2.10212      1.00404     12.23492        -0.157292      0.132317      0.131315
     -5.83500     -1.31837      7.22510         0.003400     -0.000891      0.000965
     -1.66085      5.96682      7.20229         0.000767      0.002160      0.001419
      3.42798      1.19584      3.55220         0.030220      0.001296     -0.014231
      3.75571      0.86751      6.55913         0.000240     -0.000197     -0.001172
      4.56770      3.37787      6.98254         0.001709     -0.004911     -0.000418
     -4.60531     -1.81757      8.16265        -0.001773      0.000599     -0.002600
     -1.84811     -0.26502      8.21164         0.000128      0.001245      0.005119
     -1.84404     -0.32870     11.34848         0.034647     -0.027290     -0.017194
     -0.64080      5.02025      6.36263        -0.002931     -0.001820     -0.001753
     -0.55494      1.95308      6.48741        -0.000252     -0.001434      0.000354
     -0.51264      1.97708      3.32242        -0.002202      0.001319      0.000540
      0.73895     -1.95291      8.22894         0.000605      0.007629      0.003745
      0.77401     -1.94861     11.43914        -0.010642      0.007446      0.003889
      0.93668     -5.00445      8.33226         0.102643     -0.069029     -0.079563
      2.12959      0.28845      3.34159        -0.012358     -0.008984     -0.001540
      4.98307      1.87310      6.45833        -0.000557      0.000817      0.003701
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30260506 eV

  ML energy  without entropy=     -320.30260506  ML energy(sigma->0) =     -320.30260506

      MLFF:  cpu time      0.0194: real time      0.0296
     LOOP+:  cpu time      0.0194: real time      0.0296
 Finite differences progress:
  Degree of freedom:  76/126
  Displacement:        1/  2
  Total:             151/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


 Subroutine INISYM returns: Found  1 space group operations
 (whereof  1 operations are pure point group operations),
 and found     1 'primitive' translations

 
 KPOINTS: auto k-points                           

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    1    1    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.49086   -14.30289   -11.82340    -0.41246    -0.24629    -0.03408
  in kB     -26.86473   -28.48176   -23.54427    -0.82134    -0.49044    -0.06787
  external pressure =      -26.30 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.30 kB
  Total+kin.   -26.865     -28.482     -23.544      -0.821      -0.490      -0.068
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925         0.000891      0.000378     -0.001977
     -4.36816      2.20643      9.09076        -0.000349     -0.000261      0.000919
      0.76779     -1.50740      4.81293         0.001453      0.001712     -0.000898
     -0.18013     -1.04183      5.12405        -0.000034      0.000101      0.000024
      0.70327     -1.92676      3.79911         0.000009     -0.000163      0.000250
      1.07692     -2.29111      5.51633         0.000179     -0.000660      0.000641
     -1.09942      5.14300      4.81561        -0.000706     -0.000366     -0.001792
     -4.19884     -3.35588      7.81085        -0.000613      0.000677     -0.000455
     -3.33679     -0.84261      7.91664         0.000604      0.000746      0.000807
     -1.68333      0.12372      9.79044         0.004192      0.003636      0.013953
     -1.72128      1.34011      2.46286         0.000374     -0.000219      0.000653
     -1.65897      1.06724      7.30586         0.000357     -0.000582      0.000952
     -0.88638      1.80959      4.88979        -0.001143      0.000144      0.000401
     -0.79453      3.51148      6.92430        -0.000557     -0.001511      0.000035
     -0.74456     -1.38999      7.80050        -0.002319      0.002241      0.001219
     -0.51108     -1.06699     11.91221        -0.015816      0.023811      0.006118
     -4.57496      1.42801      9.90761         0.000184      0.001351     -0.000321
      0.76767     -3.51115      7.72611         0.001233      0.015887      0.003528
      0.88689      5.51608      6.58286         0.003514     -0.008352     -0.004426
      0.83902      1.15139      2.95212        -0.004502      0.000674     -0.000342
      0.90569     -1.86683      9.83541        -0.001626      0.002243      0.005417
      0.94654      1.48419      6.78482        -0.000330      0.000407      0.000341
      1.57805     -4.92788      9.81838         0.003921      0.001214      0.005223
      1.91911     -1.13624      7.52886         0.000743      0.001767      0.000437
      1.82281     -0.45849      4.84301        -0.002366     -0.003459      0.002575
     -2.12212      1.00404     12.23492         0.159638     -0.136223     -0.135164
     -5.83500     -1.31837      7.22510        -0.003497      0.000738     -0.001228
     -1.66085      5.96682      7.20229        -0.000740     -0.001842     -0.001587
      3.42798      1.19584      3.55220        -0.030668     -0.000942      0.014541
      3.75571      0.86751      6.55913         0.000041     -0.000129      0.001412
      4.56770      3.37787      6.98254        -0.001676      0.004636      0.000492
     -4.60531     -1.81757      8.16265         0.001449     -0.000376      0.002533
     -1.84811     -0.26502      8.21164        -0.000251     -0.001558     -0.005108
     -1.84404     -0.32870     11.34848        -0.035239      0.027439      0.017326
     -0.64080      5.02025      6.36263         0.002378      0.001835      0.001525
     -0.55494      1.95308      6.48741         0.000322      0.001767     -0.000755
     -0.51264      1.97708      3.32242         0.002294     -0.000949     -0.000375
      0.73895     -1.95291      8.22894        -0.001243     -0.007889     -0.003824
      0.77401     -1.94861     11.43914         0.010381     -0.007957     -0.003987
      0.93668     -5.00445      8.33226        -0.103868      0.071997      0.082841
      2.12959      0.28845      3.34159         0.012566      0.009180      0.001745
      4.98307      1.87310      6.45833         0.000818     -0.001144     -0.003668
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30259736 eV

  ML energy  without entropy=     -320.30259736  ML energy(sigma->0) =     -320.30259736

      MLFF:  cpu time      0.0209: real time      0.0221
     LOOP+:  cpu time      0.0208: real time      0.0221
 Finite differences progress:
  Degree of freedom:  76/126
  Displacement:        2/  2
  Total:             152/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


 Subroutine INISYM returns: Found  1 space group operations
 (whereof  1 operations are pure point group operations),
 and found     1 'primitive' translations

 
 KPOINTS: auto k-points                           

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    1    1    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.53789   -14.52315   -11.90276    -0.41527    -0.36901     0.00054
  in kB     -26.95839   -28.92036   -23.70231    -0.82693    -0.73481     0.00107
  external pressure =      -26.53 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.53 kB
  Total+kin.   -26.958     -28.920     -23.702      -0.827      -0.735       0.001
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925         0.000025     -0.001207      0.000959
     -4.36816      2.20643      9.09076        -0.000173      0.000424      0.000735
      0.76779     -1.50740      4.81293        -0.000259      0.000091      0.000085
     -0.18013     -1.04183      5.12405         0.000059     -0.000041     -0.000323
      0.70327     -1.92676      3.79911         0.000013     -0.000146      0.000194
      1.07692     -2.29111      5.51633         0.000344     -0.000680      0.000507
     -1.09942      5.14300      4.81561         0.002375      0.000290      0.002995
     -4.19884     -3.35588      7.81085         0.000064      0.000828      0.000779
     -3.33679     -0.84261      7.91664         0.000524      0.000919      0.001819
     -1.68333      0.12372      9.79044        -0.001274      0.000567      0.019849
     -1.72128      1.34011      2.46286         0.000971     -0.000499      0.002119
     -1.65897      1.06724      7.30586         0.000283     -0.000964      0.001788
     -0.88638      1.80959      4.88979        -0.000092      0.000612      0.000472
     -0.79453      3.51148      6.92430         0.002381      0.003789     -0.000610
     -0.74456     -1.38999      7.80050        -0.005227      0.005480      0.001767
     -0.51108     -1.06699     11.91221        -0.025065      0.021665      0.007235
     -4.57496      1.42801      9.90761         0.000394      0.000181      0.000055
      0.76767     -3.51115      7.72611        -0.014617      0.037883      0.009413
      0.88689      5.51608      6.58286         0.022070      0.027278      0.012692
      0.83902      1.15139      2.95212        -0.000656     -0.000245      0.000197
      0.90569     -1.86683      9.83541        -0.002504      0.003992      0.009092
      0.94654      1.48419      6.78482        -0.000233      0.001333     -0.000502
      1.57805     -4.92788      9.81838        -0.003581      0.000898      0.022225
      1.91911     -1.13624      7.52886         0.000991      0.004773     -0.000727
      1.82281     -0.45849      4.84301        -0.000189     -0.000638     -0.000074
     -2.11212      1.01404     12.23492         0.134653     -0.333255     -0.230245
     -5.83500     -1.31837      7.22510        -0.004286      0.000140     -0.000285
     -1.66085      5.96682      7.20229         0.002598     -0.002132     -0.001798
      3.42798      1.19584      3.55220        -0.010525     -0.008724      0.002587
      3.75571      0.86751      6.55913        -0.001300     -0.000705      0.001631
      4.56770      3.37787      6.98254        -0.002770      0.006311      0.001963
     -4.60531     -1.81757      8.16265         0.000690     -0.000928     -0.001955
     -1.84811     -0.26502      8.21164         0.000344     -0.002472     -0.009228
     -1.84404     -0.32870     11.34848        -0.028920      0.170537      0.092971
     -0.64080      5.02025      6.36263        -0.018051     -0.003277     -0.001225
     -0.55494      1.95308      6.48741         0.000141     -0.002080     -0.001058
     -0.51264      1.97708      3.32242        -0.000512     -0.000023     -0.000986
      0.73895     -1.95291      8.22894         0.000137     -0.019614     -0.007025
      0.77401     -1.94861     11.43914         0.014008     -0.009092     -0.006598
      0.93668     -5.00445      8.33226        -0.069630      0.094115      0.075396
      2.12959      0.28845      3.34159         0.003388      0.005080      0.002241
      4.98307      1.87310      6.45833         0.003410     -0.000467     -0.009129
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30172047 eV

  ML energy  without entropy=     -320.30172047  ML energy(sigma->0) =     -320.30172047

      MLFF:  cpu time      0.0195: real time      0.0432
     LOOP+:  cpu time      0.0195: real time      0.0431
 Finite differences progress:
  Degree of freedom:  77/126
  Displacement:        1/  2
  Total:             153/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


 Subroutine INISYM returns: Found  1 space group operations
 (whereof  1 operations are pure point group operations),
 and found     1 'primitive' translations

 
 KPOINTS: auto k-points                           

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    1    1    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.68396   -14.12243   -11.88538    -0.30239    -0.21205     0.12387
  in kB     -27.24927   -28.12240   -23.66771    -0.60215    -0.42227     0.24667
  external pressure =      -26.35 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.35 kB
  Total+kin.   -27.249     -28.122     -23.668      -0.602      -0.422       0.247
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925         0.000028      0.001609     -0.001138
     -4.36816      2.20643      9.09076         0.000303     -0.000124     -0.000360
      0.76779     -1.50740      4.81293         0.000903     -0.000389     -0.000025
     -0.18013     -1.04183      5.12405         0.000087     -0.000082      0.000330
      0.70327     -1.92676      3.79911         0.000149      0.000052     -0.000187
      1.07692     -2.29111      5.51633        -0.000146      0.000646     -0.000494
     -1.09942      5.14300      4.81561        -0.002873     -0.000379     -0.003117
     -4.19884     -3.35588      7.81085         0.000193     -0.000614     -0.000711
     -3.33679     -0.84261      7.91664        -0.000931     -0.000353     -0.001557
     -1.68333      0.12372      9.79044         0.001498     -0.000549     -0.019800
     -1.72128      1.34011      2.46286        -0.000607      0.000569     -0.002354
     -1.65897      1.06724      7.30586         0.000398      0.000593     -0.001802
     -0.88638      1.80959      4.88979        -0.000479     -0.000165     -0.000561
     -0.79453      3.51148      6.92430        -0.002734     -0.003680      0.000658
     -0.74456     -1.38999      7.80050         0.004522     -0.006337     -0.001629
     -0.51108     -1.06699     11.91221         0.025234     -0.022328     -0.007275
     -4.57496      1.42801      9.90761         0.000011      0.000932      0.001187
      0.76767     -3.51115      7.72611         0.014860     -0.037433     -0.009580
      0.88689      5.51608      6.58286        -0.022423     -0.027840     -0.013346
      0.83902      1.15139      2.95212         0.000735      0.000332      0.000519
      0.90569     -1.86683      9.83541         0.002164     -0.004406     -0.009141
      0.94654      1.48419      6.78482         0.000561     -0.000650     -0.000514
      1.57805     -4.92788      9.81838         0.003634     -0.001036     -0.022225
      1.91911     -1.13624      7.52886        -0.001850     -0.004159      0.000848
      1.82281     -0.45849      4.84301         0.000744      0.000433      0.000090
     -2.11212      0.99404     12.23492        -0.133918      0.339948      0.234306
     -5.83500     -1.31837      7.22510         0.004204     -0.000292      0.000029
     -1.66085      5.96682      7.20229        -0.002581      0.002480      0.001649
      3.42798      1.19584      3.55220         0.010758      0.008963     -0.002639
      3.75571      0.86751      6.55913         0.001573      0.000377     -0.001415
      4.56770      3.37787      6.98254         0.002796     -0.006579     -0.001878
     -4.60531     -1.81757      8.16265        -0.001008      0.001153      0.001905
     -1.84811     -0.26502      8.21164        -0.000439      0.002152      0.009267
     -1.84404     -0.32870     11.34848         0.031047     -0.179225     -0.100182
     -0.64080      5.02025      6.36263         0.017631      0.003312      0.000992
     -0.55494      1.95308      6.48741        -0.000074      0.002431      0.000668
     -0.51264      1.97708      3.32242         0.000582      0.000405      0.001154
      0.73895     -1.95291      8.22894        -0.000812      0.019246      0.006925
      0.77401     -1.94861     11.43914        -0.014294      0.008593      0.006466
      0.93668     -5.00445      8.33226         0.066929     -0.092809     -0.072156
      2.12959      0.28845      3.34159        -0.003227     -0.004950     -0.002064
      4.98307      1.87310      6.45833        -0.003148      0.000151      0.009158
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30170059 eV

  ML energy  without entropy=     -320.30170059  ML energy(sigma->0) =     -320.30170059

      MLFF:  cpu time      0.0199: real time      0.0230
     LOOP+:  cpu time      0.0199: real time      0.0230
 Finite differences progress:
  Degree of freedom:  77/126
  Displacement:        2/  2
  Total:             154/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


 Subroutine INISYM returns: Found  1 space group operations
 (whereof  1 operations are pure point group operations),
 and found     1 'primitive' translations

 
 KPOINTS: auto k-points                           

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    1    1    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.50909   -14.41763   -11.86329    -0.42140    -0.31448    -0.01976
  in kB     -26.90104   -28.71023   -23.62370    -0.83915    -0.62623    -0.03936
  external pressure =      -26.41 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.41 kB
  Total+kin.   -26.901     -28.710     -23.624      -0.839      -0.626      -0.039
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925         0.001865      0.000600     -0.000983
     -4.36816      2.20643      9.09076        -0.000229      0.001146     -0.000563
      0.76779     -1.50740      4.81293         0.001090      0.000619      0.000106
     -0.18013     -1.04183      5.12405         0.000203      0.000052      0.000124
      0.70327     -1.92676      3.79911         0.000149      0.000001      0.000053
      1.07692     -2.29111      5.51633        -0.000079     -0.000057     -0.000035
     -1.09942      5.14300      4.81561         0.001279      0.000720      0.000899
     -4.19884     -3.35588      7.81085         0.000427      0.001145      0.000693
     -3.33679     -0.84261      7.91664         0.002718      0.002314      0.003048
     -1.68333      0.12372      9.79044        -0.004506      0.014752      0.036384
     -1.72128      1.34011      2.46286         0.002303     -0.000568      0.004119
     -1.65897      1.06724      7.30586        -0.000503     -0.001906      0.003485
     -0.88638      1.80959      4.88979        -0.000381      0.000333      0.000792
     -0.79453      3.51148      6.92430         0.000742      0.000990      0.000116
     -0.74456     -1.38999      7.80050        -0.003783      0.003844      0.003421
     -0.51108     -1.06699     11.91221        -0.008591      0.009497     -0.003697
     -4.57496      1.42801      9.90761         0.000946     -0.000497      0.001114
      0.76767     -3.51115      7.72611        -0.004412      0.012385     -0.004127
      0.88689      5.51608      6.58286         0.009363      0.013777     -0.001777
      0.83902      1.15139      2.95212        -0.001796      0.000096     -0.000118
      0.90569     -1.86683      9.83541        -0.001529      0.002142      0.001655
      0.94654      1.48419      6.78482        -0.000948      0.000528      0.000134
      1.57805     -4.92788      9.81838        -0.008712      0.012166      0.034266
      1.91911     -1.13624      7.52886        -0.000525      0.001567      0.000311
      1.82281     -0.45849      4.84301        -0.001462     -0.002070      0.000958
     -2.11212      1.00404     12.24492         0.134733     -0.232241     -0.252426
     -5.83500     -1.31837      7.22510        -0.000929      0.000775      0.000202
     -1.66085      5.96682      7.20229         0.001039     -0.001798     -0.002055
      3.42798      1.19584      3.55220        -0.021907     -0.001871      0.000918
      3.75571      0.86751      6.55913        -0.003372     -0.002062      0.002880
      4.56770      3.37787      6.98254        -0.002308      0.004878      0.003722
     -4.60531     -1.81757      8.16265        -0.001740     -0.001959     -0.001420
     -1.84811     -0.26502      8.21164        -0.001879     -0.003207     -0.016777
     -1.84404     -0.32870     11.34848        -0.019466      0.095346      0.091523
     -0.64080      5.02025      6.36263        -0.008467     -0.001681      0.000242
     -0.55494      1.95308      6.48741         0.001476      0.000671     -0.002292
     -0.51264      1.97708      3.32242        -0.001191     -0.000948     -0.002192
      0.73895     -1.95291      8.22894         0.001908     -0.008803     -0.002143
      0.77401     -1.94861     11.43914         0.005341     -0.006222     -0.001854
      0.93668     -5.00445      8.33226        -0.080295      0.076640      0.115494
      2.12959      0.28845      3.34159         0.007604      0.007082      0.002806
      4.98307      1.87310      6.45833         0.005825      0.001825     -0.017006
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30213246 eV

  ML energy  without entropy=     -320.30213246  ML energy(sigma->0) =     -320.30213246

      MLFF:  cpu time      0.0212: real time      0.0215
     LOOP+:  cpu time      0.0212: real time      0.0215
 Finite differences progress:
  Degree of freedom:  78/126
  Displacement:        1/  2
  Total:             155/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


 Subroutine INISYM returns: Found  1 space group operations
 (whereof  1 operations are pure point group operations),
 and found     1 'primitive' translations

 
 KPOINTS: auto k-points                           

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    1    1    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.71279   -14.22657   -11.93377    -0.29720    -0.27085     0.14625
  in kB     -27.30668   -28.32977   -23.76406    -0.59182    -0.53936     0.29124
  external pressure =      -26.47 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.47 kB
  Total+kin.   -27.307     -28.330     -23.764      -0.592      -0.539       0.291
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925        -0.001778     -0.000160      0.000783
     -4.36816      2.20643      9.09076         0.000342     -0.000845      0.000926
      0.76779     -1.50740      4.81293        -0.000443     -0.000926     -0.000049
     -0.18013     -1.04183      5.12405        -0.000053     -0.000175     -0.000111
      0.70327     -1.92676      3.79911         0.000017     -0.000092     -0.000049
      1.07692     -2.29111      5.51633         0.000277      0.000012      0.000063
     -1.09942      5.14300      4.81561        -0.001756     -0.000810     -0.000994
     -4.19884     -3.35588      7.81085        -0.000173     -0.000929     -0.000624
     -3.33679     -0.84261      7.91664        -0.003138     -0.001768     -0.002798
     -1.68333      0.12372      9.79044         0.004885     -0.015099     -0.037048
     -1.72128      1.34011      2.46286        -0.001923      0.000645     -0.004334
     -1.65897      1.06724      7.30586         0.001201      0.001539     -0.003516
     -0.88638      1.80959      4.88979        -0.000186      0.000122     -0.000879
     -0.79453      3.51148      6.92430        -0.001096     -0.000861     -0.000065
     -0.74456     -1.38999      7.80050         0.003105     -0.004744     -0.003304
     -0.51108     -1.06699     11.91221         0.008328     -0.009800      0.003836
     -4.57496      1.42801      9.90761        -0.000533      0.001606      0.000139
      0.76767     -3.51115      7.72611         0.004989     -0.012599      0.003753
      0.88689      5.51608      6.58286        -0.009441     -0.013953      0.001432
      0.83902      1.15139      2.95212         0.001868     -0.000008      0.000832
      0.90569     -1.86683      9.83541         0.001169     -0.002530     -0.001696
      0.94654      1.48419      6.78482         0.001277      0.000151     -0.001149
      1.57805     -4.92788      9.81838         0.008666     -0.011934     -0.033709
      1.91911     -1.13624      7.52886        -0.000336     -0.000974     -0.000174
      1.82281     -0.45849      4.84301         0.002015      0.001859     -0.000936
     -2.11212      1.00404     12.22492        -0.131763      0.232263      0.251378
     -5.83500     -1.31837      7.22510         0.000830     -0.000920     -0.000470
     -1.66085      5.96682      7.20229        -0.001004      0.002130      0.001893
      3.42798      1.19584      3.55220         0.021889      0.002180     -0.000995
      3.75571      0.86751      6.55913         0.003614      0.001711     -0.002636
      4.56770      3.37787      6.98254         0.002322     -0.005105     -0.003614
     -4.60531     -1.81757      8.16265         0.001460      0.002204      0.001368
     -1.84811     -0.26502      8.21164         0.001777      0.002910      0.016936
     -1.84404     -0.32870     11.34848         0.020302     -0.100027     -0.092962
     -0.64080      5.02025      6.36263         0.007953      0.001710     -0.000474
     -0.55494      1.95308      6.48741        -0.001426     -0.000363      0.001914
     -0.51264      1.97708      3.32242         0.001234      0.001323      0.002336
      0.73895     -1.95291      8.22894        -0.002600      0.008568      0.002059
      0.77401     -1.94861     11.43914        -0.005558      0.005635      0.001728
      0.93668     -5.00445      8.33226         0.076612     -0.072919     -0.113034
      2.12959      0.28845      3.34159        -0.007401     -0.006902     -0.002627
      4.98307      1.87310      6.45833        -0.005523     -0.002128      0.016869
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30213551 eV

  ML energy  without entropy=     -320.30213551  ML energy(sigma->0) =     -320.30213551

      MLFF:  cpu time      0.0212: real time      0.0215
     LOOP+:  cpu time      0.0212: real time      0.0215
 Finite differences progress:
  Degree of freedom:  78/126
  Displacement:        2/  2
  Total:             156/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


 Subroutine INISYM returns: Found  1 space group operations
 (whereof  1 operations are pure point group operations),
 and found     1 'primitive' translations

 
 KPOINTS: auto k-points                           

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    1    1    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.65701   -14.34573   -11.84088    -0.57756    -0.41399     0.10706
  in kB     -27.19559   -28.56706   -23.57908    -1.15012    -0.82439     0.21319
  external pressure =      -26.45 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.45 kB
  Total+kin.   -27.196     -28.567     -23.579      -1.150      -0.824       0.213
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925        -0.000250     -0.000039     -0.000563
     -4.36816      2.20643      9.09076        -0.000107     -0.001325      0.000523
      0.76779     -1.50740      4.81293        -0.000090      0.000001     -0.000083
     -0.18013     -1.04183      5.12405         0.000144     -0.000078     -0.000093
      0.70327     -1.92676      3.79911         0.000091     -0.000052     -0.000098
      1.07692     -2.29111      5.51633         0.000145     -0.000065      0.000079
     -1.09942      5.14300      4.81561        -0.000497     -0.003263      0.020534
     -4.19884     -3.35588      7.81085         0.007462     -0.028375      0.008710
     -3.33679     -0.84261      7.91664         0.040429      0.012345      0.013574
     -1.68333      0.12372      9.79044         0.005583     -0.000366      0.009593
     -1.72128      1.34011      2.46286        -0.004022     -0.000159     -0.001988
     -1.65897      1.06724      7.30586         0.003355      0.003024     -0.001066
     -0.88638      1.80959      4.88979        -0.000960     -0.001856      0.002318
     -0.79453      3.51148      6.92430         0.000519     -0.000708      0.001759
     -0.74456     -1.38999      7.80050         0.007561     -0.002576      0.002165
     -0.51108     -1.06699     11.91221         0.040513     -0.009707      0.008894
     -4.57496      1.42801      9.90761         0.000471      0.001714      0.000203
      0.76767     -3.51115      7.72611         0.000978      0.001325      0.002129
      0.88689      5.51608      6.58286         0.008685      0.001544      0.002587
      0.83902      1.15139      2.95212         0.001645     -0.003460      0.000336
      0.90569     -1.86683      9.83541         0.003867      0.004323      0.024447
      0.94654      1.48419      6.78482         0.001032      0.000258     -0.000046
      1.57805     -4.92788      9.81838        -0.001258      0.001466      0.001835
      1.91911     -1.13624      7.52886        -0.001749     -0.000649      0.002314
      1.82281     -0.45849      4.84301         0.000434     -0.000221      0.000586
     -2.11212      1.00404     12.23492         0.003438     -0.004428     -0.000840
     -5.82500     -1.31837      7.22510        -0.406629     -0.014521     -0.227310
     -1.66085      5.96682      7.20229        -0.000506      0.000796      0.001974
      3.42798      1.19584      3.55220         0.000992      0.000227      0.000270
      3.75571      0.86751      6.55913         0.001283      0.003293      0.000534
      4.56770      3.37787      6.98254         0.003970      0.027693      0.005215
     -4.60531     -1.81757      8.16265         0.156931     -0.052835      0.096873
     -1.84811     -0.26502      8.21164        -0.019485     -0.008183     -0.005036
     -1.84404     -0.32870     11.34848        -0.018330      0.010841     -0.009191
     -0.64080      5.02025      6.36263        -0.003765     -0.000271     -0.009834
     -0.55494      1.95308      6.48741        -0.001970     -0.000478     -0.000663
     -0.51264      1.97708      3.32242         0.004864      0.014839     -0.001763
      0.73895     -1.95291      8.22894        -0.001936      0.000892     -0.012313
      0.77401     -1.94861     11.43914         0.163215      0.061402      0.067217
      0.93668     -5.00445      8.33226        -0.001642      0.000177     -0.000434
      2.12959      0.28845      3.34159        -0.000819      0.000703     -0.000992
      4.98307      1.87310      6.45833         0.006406     -0.013247     -0.002354
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30135856 eV

  ML energy  without entropy=     -320.30135856  ML energy(sigma->0) =     -320.30135856

      MLFF:  cpu time      0.0192: real time      0.0342
     LOOP+:  cpu time      0.0192: real time      0.0342
 Finite differences progress:
  Degree of freedom:  79/126
  Displacement:        1/  2
  Total:             157/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


 Subroutine INISYM returns: Found  1 space group operations
 (whereof  1 operations are pure point group operations),
 and found     1 'primitive' translations

 
 KPOINTS: auto k-points                           

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    1    1    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.55539   -14.30245   -11.94714    -0.13413    -0.17531     0.03358
  in kB     -26.99323   -28.48088   -23.79068    -0.26710    -0.34911     0.06688
  external pressure =      -26.42 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.42 kB
  Total+kin.   -26.993     -28.481     -23.791      -0.267      -0.349       0.067
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925         0.000315      0.000465      0.000361
     -4.36816      2.20643      9.09076         0.000243      0.001619     -0.000154
      0.76779     -1.50740      4.81293         0.000738     -0.000302      0.000134
     -0.18013     -1.04183      5.12405         0.000009     -0.000047      0.000101
      0.70327     -1.92676      3.79911         0.000075     -0.000040      0.000110
      1.07692     -2.29111      5.51633         0.000051      0.000014     -0.000053
     -1.09942      5.14300      4.81561        -0.000127      0.003181     -0.020771
     -4.19884     -3.35588      7.81085        -0.007290      0.028495     -0.008595
     -3.33679     -0.84261      7.91664        -0.040131     -0.011587     -0.013093
     -1.68333      0.12372      9.79044        -0.005369      0.000325     -0.009620
     -1.72128      1.34011      2.46286         0.004393      0.000219      0.001768
     -1.65897      1.06724      7.30586        -0.002678     -0.003393      0.001036
     -0.88638      1.80959      4.88979         0.000386      0.002301     -0.002402
     -0.79453      3.51148      6.92430        -0.000886      0.000835     -0.001720
     -0.74456     -1.38999      7.80050        -0.008236      0.001702     -0.002023
     -0.51108     -1.06699     11.91221        -0.041401      0.009445     -0.008936
     -4.57496      1.42801      9.90761        -0.000053     -0.000602      0.001059
      0.76767     -3.51115      7.72611        -0.000428     -0.001417     -0.002410
      0.88689      5.51608      6.58286        -0.008857     -0.001759     -0.003039
      0.83902      1.15139      2.95212        -0.001593      0.003565      0.000376
      0.90569     -1.86683      9.83541        -0.004141     -0.004750     -0.024572
      0.94654      1.48419      6.78482        -0.000699      0.000424     -0.000967
      1.57805     -4.92788      9.81838         0.001313     -0.001528     -0.001854
      1.91911     -1.13624      7.52886         0.000896      0.001260     -0.002182
      1.82281     -0.45849      4.84301         0.000110     -0.000003     -0.000554
     -2.11212      1.00404     12.23492        -0.003459      0.004061      0.000918
     -5.84500     -1.31837      7.22510         0.408562      0.022368      0.226122
     -1.66085      5.96682      7.20229         0.000533     -0.000477     -0.002156
      3.42798      1.19584      3.55220        -0.000998      0.000054     -0.000238
      3.75571      0.86751      6.55913        -0.001014     -0.003610     -0.000314
      4.56770      3.37787      6.98254        -0.003860     -0.028023     -0.005140
     -4.60531     -1.81757      8.16265        -0.150948      0.049766     -0.090528
     -1.84811     -0.26502      8.21164         0.019313      0.007845      0.005147
     -1.84404     -0.32870     11.34848         0.018330     -0.011322      0.009045
     -0.64080      5.02025      6.36263         0.003358      0.000326      0.009632
     -0.55494      1.95308      6.48741         0.002029      0.000790      0.000284
     -0.51264      1.97708      3.32242        -0.004798     -0.014460      0.001929
      0.73895     -1.95291      8.22894         0.001253     -0.001173      0.012175
      0.77401     -1.94861     11.43914        -0.171783     -0.066712     -0.072737
      0.93668     -5.00445      8.33226         0.001895     -0.000293      0.000332
      2.12959      0.28845      3.34159         0.001058     -0.000497      0.001185
      4.98307      1.87310      6.45833        -0.006109      0.012935      0.002343
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30135262 eV

  ML energy  without entropy=     -320.30135262  ML energy(sigma->0) =     -320.30135262

      MLFF:  cpu time      0.0203: real time      0.0236
     LOOP+:  cpu time      0.0203: real time      0.0236
 Finite differences progress:
  Degree of freedom:  79/126
  Displacement:        2/  2
  Total:             158/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


 Subroutine INISYM returns: Found  1 space group operations
 (whereof  1 operations are pure point group operations),
 and found     1 'primitive' translations

 
 KPOINTS: auto k-points                           

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    1    1    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.78386   -14.43519   -11.96869    -0.37745    -0.28975    -0.04267
  in kB     -27.44819   -28.74520   -23.83360    -0.75163    -0.57699    -0.08497
  external pressure =      -26.68 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.68 kB
  Total+kin.   -27.448     -28.745     -23.834      -0.752      -0.577      -0.085
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925        -0.001277     -0.000533     -0.000082
     -4.36816      2.20643      9.09076        -0.000449     -0.000949      0.001030
      0.76779     -1.50740      4.81293         0.000331     -0.000263     -0.000091
     -0.18013     -1.04183      5.12405         0.000090     -0.000078      0.000007
      0.70327     -1.92676      3.79911         0.000188      0.000067     -0.000099
      1.07692     -2.29111      5.51633         0.000148      0.000027      0.000177
     -1.09942      5.14300      4.81561        -0.001178     -0.005637     -0.001068
     -4.19884     -3.35588      7.81085        -0.013391      0.016026     -0.009633
     -3.33679     -0.84261      7.91664         0.011960     -0.002051      0.003429
     -1.68333      0.12372      9.79044         0.000372      0.000036      0.000324
     -1.72128      1.34011      2.46286        -0.000143      0.002544     -0.000027
     -1.65897      1.06724      7.30586         0.001297      0.000283     -0.000729
     -0.88638      1.80959      4.88979         0.000445      0.001615     -0.003205
     -0.79453      3.51148      6.92430         0.000066      0.000355     -0.000589
     -0.74456     -1.38999      7.80050         0.001671     -0.001255      0.000487
     -0.51108     -1.06699     11.91221        -0.009279     -0.004848     -0.001139
     -4.57496      1.42801      9.90761         0.000664      0.001331     -0.000521
      0.76767     -3.51115      7.72611         0.000128      0.000564      0.000494
      0.88689      5.51608      6.58286        -0.001524     -0.000705     -0.000227
      0.83902      1.15139      2.95212        -0.002344      0.003488      0.000503
      0.90569     -1.86683      9.83541         0.000857     -0.005192      0.002897
      0.94654      1.48419      6.78482         0.000231      0.000797     -0.001256
      1.57805     -4.92788      9.81838        -0.000896      0.001313      0.003384
      1.91911     -1.13624      7.52886        -0.001120     -0.000294      0.000334
      1.82281     -0.45849      4.84301         0.000189      0.000384     -0.000101
     -2.11212      1.00404     12.23492        -0.000820      0.000021      0.000878
     -5.83500     -1.30837      7.22510        -0.018003     -0.122258      0.005550
     -1.66085      5.96682      7.20229         0.000210     -0.000151     -0.000127
      3.42798      1.19584      3.55220        -0.000289      0.000645      0.000599
      3.75571      0.86751      6.55913         0.002331      0.003912      0.000743
      4.56770      3.37787      6.98254         0.014200      0.020752      0.007608
     -4.60531     -1.81757      8.16265        -0.054577      0.053654     -0.040733
     -1.84811     -0.26502      8.21164        -0.003662     -0.000533     -0.000052
     -1.84404     -0.32870     11.34848         0.002497     -0.000165     -0.000026
     -0.64080      5.02025      6.36263         0.000221      0.000581      0.001306
     -0.55494      1.95308      6.48741        -0.000481     -0.000926      0.002684
     -0.51264      1.97708      3.32242        -0.001758     -0.011847      0.003913
      0.73895     -1.95291      8.22894         0.000116      0.000445     -0.003043
      0.77401     -1.94861     11.43914         0.067044      0.063852      0.034447
      0.93668     -5.00445      8.33226         0.000314     -0.001303     -0.003273
      2.12959      0.28845      3.34159         0.001811     -0.001279      0.000116
      4.98307      1.87310      6.45833         0.003813     -0.012425     -0.004890
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30278277 eV

  ML energy  without entropy=     -320.30278277  ML energy(sigma->0) =     -320.30278277

      MLFF:  cpu time      0.0195: real time      0.0269
     LOOP+:  cpu time      0.0195: real time      0.0269
 Finite differences progress:
  Degree of freedom:  80/126
  Displacement:        1/  2
  Total:             159/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


 Subroutine INISYM returns: Found  1 space group operations
 (whereof  1 operations are pure point group operations),
 and found     1 'primitive' translations

 
 KPOINTS: auto k-points                           

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    1    1    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.43875   -14.22053   -11.82825    -0.33602    -0.29950     0.17330
  in kB     -26.76098   -28.31775   -23.55393    -0.66913    -0.59640     0.34511
  external pressure =      -26.21 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.21 kB
  Total+kin.   -26.761     -28.318     -23.554      -0.669      -0.596       0.345
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925         0.001360      0.000970     -0.000122
     -4.36816      2.20643      9.09076         0.000579      0.001247     -0.000625
      0.76779     -1.50740      4.81293         0.000318     -0.000045      0.000138
     -0.18013     -1.04183      5.12405         0.000058     -0.000048      0.000009
      0.70327     -1.92676      3.79911        -0.000020     -0.000157      0.000106
      1.07692     -2.29111      5.51633         0.000052     -0.000073     -0.000146
     -1.09942      5.14300      4.81561         0.000656      0.005549      0.000900
     -4.19884     -3.35588      7.81085         0.013891     -0.015940      0.009781
     -3.33679     -0.84261      7.91664        -0.012379      0.002554     -0.003182
     -1.68333      0.12372      9.79044        -0.000153     -0.000129     -0.000331
     -1.72128      1.34011      2.46286         0.000514     -0.002467     -0.000194
     -1.65897      1.06724      7.30586        -0.000623     -0.000667      0.000711
     -0.88638      1.80959      4.88979        -0.001020     -0.001162      0.003126
     -0.79453      3.51148      6.92430        -0.000431     -0.000225      0.000625
     -0.74456     -1.38999      7.80050        -0.002386      0.000375     -0.000343
     -0.51108     -1.06699     11.91221         0.009141      0.004392      0.001228
     -4.57496      1.42801      9.90761        -0.000235     -0.000222      0.001752
      0.76767     -3.51115      7.72611         0.000423     -0.000643     -0.000758
      0.88689      5.51608      6.58286         0.001401      0.000486     -0.000246
      0.83902      1.15139      2.95212         0.002398     -0.003392      0.000212
      0.90569     -1.86683      9.83541        -0.001217      0.004796     -0.002936
      0.94654      1.48419      6.78482         0.000094     -0.000121      0.000247
      1.57805     -4.92788      9.81838         0.000951     -0.001363     -0.003412
      1.91911     -1.13624      7.52886         0.000259      0.000897     -0.000195
      1.82281     -0.45849      4.84301         0.000357     -0.000614      0.000135
     -2.11212      1.00404     12.23492         0.000810     -0.000411     -0.000817
     -5.83500     -1.32837      7.22510         0.018865      0.121042     -0.005378
     -1.66085      5.96682      7.20229        -0.000178      0.000467     -0.000049
      3.42798      1.19584      3.55220         0.000291     -0.000369     -0.000576
      3.75571      0.86751      6.55913        -0.002066     -0.004233     -0.000525
      4.56770      3.37787      6.98254        -0.014472     -0.021238     -0.007565
     -4.60531     -1.81757      8.16265         0.054668     -0.052548      0.040962
     -1.84811     -0.26502      8.21164         0.003618      0.000284      0.000135
     -1.84404     -0.32870     11.34848        -0.002640     -0.000191     -0.000133
     -0.64080      5.02025      6.36263        -0.000657     -0.000525     -0.001455
     -0.55494      1.95308      6.48741         0.000555      0.001252     -0.003087
     -0.51264      1.97708      3.32242         0.001835      0.012207     -0.003764
      0.73895     -1.95291      8.22894        -0.000777     -0.000722      0.002849
      0.77401     -1.94861     11.43914        -0.068641     -0.063805     -0.035251
      0.93668     -5.00445      8.33226        -0.000076      0.001197      0.003195
      2.12959      0.28845      3.34159        -0.001583      0.001495      0.000081
      4.98307      1.87310      6.45833        -0.003535      0.012100      0.004898
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30278781 eV

  ML energy  without entropy=     -320.30278781  ML energy(sigma->0) =     -320.30278781

      MLFF:  cpu time      0.0196: real time      0.0283
     LOOP+:  cpu time      0.0196: real time      0.0283
 Finite differences progress:
  Degree of freedom:  80/126
  Displacement:        2/  2
  Total:             160/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


 Subroutine INISYM returns: Found  1 space group operations
 (whereof  1 operations are pure point group operations),
 and found     1 'primitive' translations

 
 KPOINTS: auto k-points                           

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    1    1    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.58182   -14.32532   -11.82837    -0.48548    -0.39576     0.10635
  in kB     -27.04586   -28.52643   -23.55417    -0.96674    -0.78809     0.21178
  external pressure =      -26.38 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.38 kB
  Total+kin.   -27.046     -28.526     -23.554      -0.967      -0.788       0.212
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925         0.000222      0.001590     -0.001610
     -4.36816      2.20643      9.09076        -0.000196     -0.001006      0.000977
      0.76779     -1.50740      4.81293         0.000340     -0.000123     -0.000648
     -0.18013     -1.04183      5.12405         0.000063     -0.000131      0.000008
      0.70327     -1.92676      3.79911         0.000135      0.000038     -0.000035
      1.07692     -2.29111      5.51633         0.000129     -0.000061     -0.000115
     -1.09942      5.14300      4.81561         0.014174     -0.006429      0.036210
     -4.19884     -3.35588      7.81085         0.004840     -0.010249     -0.003586
     -3.33679     -0.84261      7.91664         0.014671      0.004129     -0.001106
     -1.68333      0.12372      9.79044         0.002551      0.000121      0.001614
     -1.72128      1.34011      2.46286        -0.001676     -0.000171     -0.001090
     -1.65897      1.06724      7.30586         0.001630      0.000397     -0.000167
     -0.88638      1.80959      4.88979        -0.000435     -0.001148      0.000945
     -0.79453      3.51148      6.92430         0.000325     -0.003284      0.003288
     -0.74456     -1.38999      7.80050         0.004923     -0.002244      0.003134
     -0.51108     -1.06699     11.91221         0.010378     -0.002033     -0.004716
     -4.57496      1.42801      9.90761         0.000331      0.001658     -0.000270
      0.76767     -3.51115      7.72611         0.000620      0.003297      0.002997
      0.88689      5.51608      6.58286         0.005436      0.001073      0.003017
      0.83902      1.15139      2.95212         0.000469     -0.001220      0.000728
      0.90569     -1.86683      9.83541         0.016911      0.006903      0.031593
      0.94654      1.48419      6.78482         0.000765     -0.000666      0.000272
      1.57805     -4.92788      9.81838        -0.000103      0.001405      0.000414
      1.91911     -1.13624      7.52886        -0.001706     -0.001495      0.003280
      1.82281     -0.45849      4.84301         0.000197     -0.000128      0.000850
     -2.11212      1.00404     12.23492         0.001093     -0.000348      0.000367
     -5.83500     -1.31837      7.23510        -0.227862      0.006696     -0.203577
     -1.66085      5.96682      7.20229        -0.001237      0.002090      0.003738
      3.42798      1.19584      3.55220         0.000594      0.000901      0.000712
      3.75571      0.86751      6.55913         0.000283      0.000622      0.000442
      4.56770      3.37787      6.98254         0.003052      0.007966     -0.005911
     -4.60531     -1.81757      8.16265         0.098113     -0.040878      0.101975
     -1.84811     -0.26502      8.21164        -0.008642     -0.002092     -0.001426
     -1.84404     -0.32870     11.34848        -0.007250      0.001673     -0.001803
     -0.64080      5.02025      6.36263        -0.004014      0.000317     -0.015993
     -0.55494      1.95308      6.48741        -0.000850      0.002354     -0.001142
     -0.51264      1.97708      3.32242         0.002005      0.007186     -0.000341
      0.73895     -1.95291      8.22894        -0.001167      0.000059     -0.016592
      0.77401     -1.94861     11.43914         0.069389      0.032961      0.066930
      0.93668     -5.00445      8.33226        -0.000454     -0.002644     -0.001011
      2.12959      0.28845      3.34159        -0.000021     -0.001037     -0.002196
      4.98307      1.87310      6.45833         0.001976     -0.006050     -0.000155
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30237647 eV

  ML energy  without entropy=     -320.30237647  ML energy(sigma->0) =     -320.30237647

      MLFF:  cpu time      0.0212: real time      0.0215
     LOOP+:  cpu time      0.0212: real time      0.0215
 Finite differences progress:
  Degree of freedom:  81/126
  Displacement:        1/  2
  Total:             161/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


 Subroutine INISYM returns: Found  1 space group operations
 (whereof  1 operations are pure point group operations),
 and found     1 'primitive' translations

 
 KPOINTS: auto k-points                           

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    1    1    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.63561   -14.32682   -11.96978    -0.22926    -0.19476     0.02514
  in kB     -27.15297   -28.52941   -23.83576    -0.45653    -0.38783     0.05006
  external pressure =      -26.51 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.51 kB
  Total+kin.   -27.153     -28.529     -23.836      -0.457      -0.388       0.050
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925        -0.000171     -0.001187      0.001425
     -4.36816      2.20643      9.09076         0.000317      0.001288     -0.000602
      0.76779     -1.50740      4.81293         0.000313     -0.000178      0.000698
     -0.18013     -1.04183      5.12405         0.000086      0.000011      0.000001
      0.70327     -1.92676      3.79911         0.000030     -0.000129      0.000044
      1.07692     -2.29111      5.51633         0.000065      0.000012      0.000145
     -1.09942      5.14300      4.81561        -0.014405      0.006239     -0.035678
     -4.19884     -3.35588      7.81085        -0.004621      0.010560      0.003553
     -3.33679     -0.84261      7.91664        -0.015089     -0.003586      0.001294
     -1.68333      0.12372      9.79044        -0.002340     -0.000191     -0.001621
     -1.72128      1.34011      2.46286         0.002044      0.000262      0.000872
     -1.65897      1.06724      7.30586        -0.000959     -0.000772      0.000147
     -0.88638      1.80959      4.88979        -0.000136      0.001595     -0.001048
     -0.79453      3.51148      6.92430        -0.000687      0.003392     -0.003230
     -0.74456     -1.38999      7.80050        -0.005649      0.001376     -0.003014
     -0.51108     -1.06699     11.91221        -0.010456      0.001608      0.004859
     -4.57496      1.42801      9.90761         0.000105     -0.000534      0.001534
      0.76767     -3.51115      7.72611        -0.000076     -0.003403     -0.003289
      0.88689      5.51608      6.58286        -0.005533     -0.001279     -0.003456
      0.83902      1.15139      2.95212        -0.000429      0.001334     -0.000014
      0.90569     -1.86683      9.83541        -0.017599     -0.007416     -0.032122
      0.94654      1.48419      6.78482        -0.000441      0.001347     -0.001290
      1.57805     -4.92788      9.81838         0.000152     -0.001456     -0.000407
      1.91911     -1.13624      7.52886         0.000854      0.002111     -0.003166
      1.82281     -0.45849      4.84301         0.000345     -0.000091     -0.000820
     -2.11212      1.00404     12.23492        -0.001100     -0.000035     -0.000304
     -5.83500     -1.31837      7.21510         0.225471     -0.004244      0.201508
     -1.66085      5.96682      7.20229         0.001264     -0.001757     -0.003898
      3.42798      1.19584      3.55220        -0.000595     -0.000622     -0.000680
      3.75571      0.86751      6.55913         0.000001     -0.000926     -0.000225
      4.56770      3.37787      6.98254        -0.002972     -0.008088      0.006100
     -4.60531     -1.81757      8.16265        -0.094040      0.039433     -0.100345
     -1.84811     -0.26502      8.21164         0.008598      0.001791      0.001505
     -1.84404     -0.32870     11.34848         0.007089     -0.002074      0.001634
     -0.64080      5.02025      6.36263         0.003564     -0.000284      0.015681
     -0.55494      1.95308      6.48741         0.000917     -0.001988      0.000752
     -0.51264      1.97708      3.32242        -0.001946     -0.006866      0.000515
      0.73895     -1.95291      8.22894         0.000512     -0.000348      0.016542
      0.77401     -1.94861     11.43914        -0.071788     -0.034366     -0.067011
      0.93668     -5.00445      8.33226         0.000694      0.002579      0.000920
      2.12959      0.28845      3.34159         0.000273      0.001217      0.002370
      4.98307      1.87310      6.45833        -0.001663      0.005667      0.000122
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30238511 eV

  ML energy  without entropy=     -320.30238511  ML energy(sigma->0) =     -320.30238511

      MLFF:  cpu time      0.0196: real time      0.0440
     LOOP+:  cpu time      0.0196: real time      0.0440
 Finite differences progress:
  Degree of freedom:  81/126
  Displacement:        2/  2
  Total:             162/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


 Subroutine INISYM returns: Found  1 space group operations
 (whereof  1 operations are pure point group operations),
 and found     1 'primitive' translations

 
 KPOINTS: auto k-points                           

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    1    1    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.44973   -14.27524   -11.86375    -0.43806    -0.24279    -0.00500
  in kB     -26.78284   -28.42669   -23.62463    -0.87232    -0.48348    -0.00995
  external pressure =      -26.28 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.28 kB
  Total+kin.   -26.783     -28.427     -23.625      -0.872      -0.483      -0.010
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925         0.000951      0.001754      0.003016
     -4.36816      2.20643      9.09076         0.000381      0.000303      0.000092
      0.76779     -1.50740      4.81293         0.001687      0.001471     -0.000501
     -0.18013     -1.04183      5.12405         0.000081     -0.001179     -0.000235
      0.70327     -1.92676      3.79911        -0.000604     -0.001951     -0.001780
      1.07692     -2.29111      5.51633        -0.000327     -0.000425     -0.000283
     -1.09942      5.14300      4.81561        -0.002764     -0.002856     -0.010837
     -4.19884     -3.35588      7.81085         0.001549     -0.004362     -0.000663
     -3.33679     -0.84261      7.91664         0.000366      0.000374     -0.001109
     -1.68333      0.12372      9.79044         0.001999      0.001929     -0.003648
     -1.72128      1.34011      2.46286         0.002621     -0.000835      0.001021
     -1.65897      1.06724      7.30586        -0.000432     -0.001745     -0.000328
     -0.88638      1.80959      4.88979         0.000812     -0.001868     -0.004333
     -0.79453      3.51148      6.92430        -0.001841     -0.013695     -0.002897
     -0.74456     -1.38999      7.80050         0.000186     -0.000440     -0.000987
     -0.51108     -1.06699     11.91221         0.004831     -0.000381      0.000686
     -4.57496      1.42801      9.90761        -0.000633      0.001109      0.000308
      0.76767     -3.51115      7.72611         0.000413      0.001755     -0.000592
      0.88689      5.51608      6.58286         0.034818     -0.001609     -0.012264
      0.83902      1.15139      2.95212         0.014396     -0.023459     -0.008687
      0.90569     -1.86683      9.83541         0.000397     -0.000057     -0.000333
      0.94654      1.48419      6.78482         0.001528     -0.001704     -0.001318
      1.57805     -4.92788      9.81838         0.000909      0.000254      0.001835
      1.91911     -1.13624      7.52886        -0.000604      0.000388     -0.001050
      1.82281     -0.45849      4.84301        -0.001811     -0.001194     -0.013055
     -2.11212      1.00404     12.23492         0.000733      0.002409      0.001058
     -5.83500     -1.31837      7.22510        -0.000549      0.000118     -0.001370
     -1.65085      5.96682      7.20229        -0.171173      0.139229      0.128067
      3.42798      1.19584      3.55220        -0.002143      0.009575      0.005646
      3.75571      0.86751      6.55913         0.000015     -0.000535     -0.000000
      4.56770      3.37787      6.98254         0.000645     -0.000546      0.000428
     -4.60531     -1.81757      8.16265        -0.001306      0.001344      0.005552
     -1.84811     -0.26502      8.21164        -0.001041      0.000063      0.003345
     -1.84404     -0.32870     11.34848        -0.012539     -0.012477      0.001192
     -0.64080      5.02025      6.36263         0.113989     -0.079669     -0.070852
     -0.55494      1.95308      6.48741        -0.000270      0.007479      0.003240
     -0.51264      1.97708      3.32242        -0.009690      0.007463      0.003126
      0.73895     -1.95291      8.22894        -0.000639     -0.001617      0.000714
      0.77401     -1.94861     11.43914        -0.002531      0.001030      0.000489
      0.93668     -5.00445      8.33226        -0.002725     -0.003185     -0.000513
      2.12959      0.28845      3.34159         0.032100     -0.022648     -0.019355
      4.98307      1.87310      6.45833        -0.001786      0.000387     -0.002822
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30254036 eV

  ML energy  without entropy=     -320.30254036  ML energy(sigma->0) =     -320.30254036

      MLFF:  cpu time      0.0212: real time      0.0215
     LOOP+:  cpu time      0.0212: real time      0.0215
 Finite differences progress:
  Degree of freedom:  82/126
  Displacement:        1/  2
  Total:             163/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


 Subroutine INISYM returns: Found  1 space group operations
 (whereof  1 operations are pure point group operations),
 and found     1 'primitive' translations

 
 KPOINTS: auto k-points                           

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    1    1    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.77607   -14.37493   -11.93201    -0.27784    -0.34414     0.13272
  in kB     -27.43267   -28.62522   -23.76055    -0.55327    -0.68530     0.26428
  external pressure =      -26.61 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.61 kB
  Total+kin.   -27.433     -28.625     -23.761      -0.553      -0.685       0.264
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925        -0.000879     -0.001308     -0.003176
     -4.36816      2.20643      9.09076        -0.000215      0.000061      0.000241
      0.76779     -1.50740      4.81293        -0.001097     -0.001818      0.000621
     -0.18013     -1.04183      5.12405         0.000103      0.001066      0.000229
      0.70327     -1.92676      3.79911         0.000776      0.001872      0.001794
      1.07692     -2.29111      5.51633         0.000539      0.000406      0.000297
     -1.09942      5.14300      4.81561         0.002228      0.002785      0.010793
     -4.19884     -3.35588      7.81085        -0.001307      0.004583      0.000756
     -3.33679     -0.84261      7.91664        -0.000796      0.000180      0.001389
     -1.68333      0.12372      9.79044        -0.001780     -0.001990      0.003627
     -1.72128      1.34011      2.46286        -0.002227      0.000905     -0.001234
     -1.65897      1.06724      7.30586         0.001130      0.001407      0.000294
     -0.88638      1.80959      4.88979        -0.001363      0.002323      0.004244
     -0.79453      3.51148      6.92430         0.001453      0.013786      0.002951
     -0.74456     -1.38999      7.80050        -0.000896     -0.000437      0.001118
     -0.51108     -1.06699     11.91221        -0.005010     -0.000011     -0.000650
     -4.57496      1.42801      9.90761         0.001059     -0.000035      0.000975
      0.76767     -3.51115      7.72611         0.000129     -0.001870      0.000315
      0.88689      5.51608      6.58286        -0.034421      0.001245      0.011589
      0.83902      1.15139      2.95212        -0.014387      0.023778      0.009454
      0.90569     -1.86683      9.83541        -0.000760     -0.000345      0.000288
      0.94654      1.48419      6.78482        -0.001222      0.002396      0.000305
      1.57805     -4.92788      9.81838        -0.000884     -0.000302     -0.001860
      1.91911     -1.13624      7.52886        -0.000242      0.000231      0.001175
      1.82281     -0.45849      4.84301         0.002445      0.000941      0.013011
     -2.11212      1.00404     12.23492        -0.000773     -0.002770     -0.000985
     -5.83500     -1.31837      7.22510         0.000489     -0.000271      0.001131
     -1.67085      5.96682      7.20229         0.168001     -0.134151     -0.124010
      3.42798      1.19584      3.55220         0.002033     -0.009337     -0.005637
      3.75571      0.86751      6.55913         0.000245      0.000198      0.000207
      4.56770      3.37787      6.98254        -0.000627      0.000275     -0.000337
     -4.60531     -1.81757      8.16265         0.001005     -0.001125     -0.005688
     -1.84811     -0.26502      8.21164         0.000937     -0.000376     -0.003245
     -1.84404     -0.32870     11.34848         0.012472      0.012034     -0.001317
     -0.64080      5.02025      6.36263        -0.112102      0.075801      0.067213
     -0.55494      1.95308      6.48741         0.000325     -0.007213     -0.003661
     -0.51264      1.97708      3.32242         0.009724     -0.007066     -0.002965
      0.73895     -1.95291      8.22894        -0.000030      0.001325     -0.000819
      0.77401     -1.94861     11.43914         0.002234     -0.001536     -0.000593
      0.93668     -5.00445      8.33226         0.003082      0.003121      0.000414
      2.12959      0.28845      3.34159        -0.031472      0.021945      0.018928
      4.98307      1.87310      6.45833         0.002081     -0.000702      0.002819
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30255077 eV

  ML energy  without entropy=     -320.30255077  ML energy(sigma->0) =     -320.30255077

      MLFF:  cpu time      0.0229: real time      0.0341
     LOOP+:  cpu time      0.0229: real time      0.0341
 Finite differences progress:
  Degree of freedom:  82/126
  Displacement:        2/  2
  Total:             164/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


 Subroutine INISYM returns: Found  1 space group operations
 (whereof  1 operations are pure point group operations),
 and found     1 'primitive' translations

 
 KPOINTS: auto k-points                           

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    1    1    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.72072   -14.20529   -11.81066    -0.27641    -0.16916     0.13077
  in kB     -27.32246   -28.28739   -23.51890    -0.55042    -0.33685     0.26040
  external pressure =      -26.38 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.38 kB
  Total+kin.   -27.322     -28.287     -23.519      -0.550      -0.337       0.260
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925         0.000858     -0.000619     -0.003357
     -4.36816      2.20643      9.09076         0.000394      0.000304      0.000586
      0.76779     -1.50740      4.81293         0.005118      0.003083     -0.000891
     -0.18013     -1.04183      5.12405        -0.000329     -0.001334     -0.000337
      0.70327     -1.92676      3.79911        -0.001252     -0.000567     -0.000609
      1.07692     -2.29111      5.51633        -0.000995     -0.000280      0.000215
     -1.09942      5.14300      4.81561        -0.005718     -0.000028      0.023076
     -4.19884     -3.35588      7.81085        -0.002161      0.005910      0.001637
     -3.33679     -0.84261      7.91664        -0.001643     -0.000133      0.001726
     -1.68333      0.12372      9.79044        -0.000642     -0.000911      0.000160
     -1.72128      1.34011      2.46286        -0.002762      0.000034     -0.000590
     -1.65897      1.06724      7.30586         0.002037      0.004716     -0.001377
     -0.88638      1.80959      4.88979        -0.002546      0.004190      0.008498
     -0.79453      3.51148      6.92430        -0.014296      0.041581      0.008645
     -0.74456     -1.38999      7.80050        -0.000673      0.000605      0.000039
     -0.51108     -1.06699     11.91221        -0.001130     -0.000605     -0.000304
     -4.57496      1.42801      9.90761        -0.000024      0.000885     -0.000653
      0.76767     -3.51115      7.72611         0.001993      0.003730     -0.001034
      0.88689      5.51608      6.58286        -0.014516     -0.008848      0.002567
      0.83902      1.15139      2.95212        -0.025948      0.022701      0.011947
      0.90569     -1.86683      9.83541         0.000010      0.000169      0.000454
      0.94654      1.48419      6.78482        -0.004846      0.005328      0.000249
      1.57805     -4.92788      9.81838         0.002696      0.001057      0.002409
      1.91911     -1.13624      7.52886        -0.000492      0.000146      0.000481
      1.82281     -0.45849      4.84301        -0.002245     -0.003945      0.010841
     -2.11212      1.00404     12.23492         0.001982     -0.002501     -0.001935
     -5.83500     -1.31837      7.22510         0.000604     -0.000384      0.001803
     -1.66085      5.97682      7.20229         0.135582     -0.338718     -0.253082
      3.42798      1.19584      3.55220         0.019173      0.021213      0.014970
      3.75571      0.86751      6.55913         0.000117     -0.000031      0.001187
      4.56770      3.37787      6.98254        -0.000093      0.000524      0.000706
     -4.60531     -1.81757      8.16265         0.002392     -0.001326     -0.009488
     -1.84811     -0.26502      8.21164         0.000110     -0.002140      0.001126
     -1.84404     -0.32870     11.34848         0.004098      0.006058      0.001121
     -0.64080      5.02025      6.36263        -0.074900      0.098229      0.060804
     -0.55494      1.95308      6.48741         0.002621     -0.018646     -0.006571
     -0.51264      1.97708      3.32242         0.014636     -0.007910     -0.005136
      0.73895     -1.95291      8.22894        -0.000389     -0.002416     -0.000345
      0.77401     -1.94861     11.43914        -0.000494     -0.000510     -0.001036
      0.93668     -5.00445      8.33226        -0.014829     -0.005141      0.002646
      2.12959      0.28845      3.34159        -0.022949      0.177617      0.130489
      4.98307      1.87310      6.45833         0.001450     -0.001087     -0.001637
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30170411 eV

  ML energy  without entropy=     -320.30170411  ML energy(sigma->0) =     -320.30170411

      MLFF:  cpu time      0.0215: real time      0.0218
     LOOP+:  cpu time      0.0215: real time      0.0218
 Finite differences progress:
  Degree of freedom:  83/126
  Displacement:        1/  2
  Total:             165/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


 Subroutine INISYM returns: Found  1 space group operations
 (whereof  1 operations are pure point group operations),
 and found     1 'primitive' translations

 
 KPOINTS: auto k-points                           

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    1    1    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.50162   -14.44482   -11.97824    -0.44091    -0.41260    -0.00547
  in kB     -26.88617   -28.76438   -23.85260    -0.87799    -0.82162    -0.01089
  external pressure =      -26.50 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.50 kB
  Total+kin.   -26.886     -28.764     -23.853      -0.878      -0.822      -0.011
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925        -0.000798      0.001080      0.003138
     -4.36816      2.20643      9.09076        -0.000183      0.000112     -0.000294
      0.76779     -1.50740      4.81293        -0.004468     -0.003339      0.000928
     -0.18013     -1.04183      5.12405         0.000532      0.001231      0.000313
      0.70327     -1.92676      3.79911         0.001395      0.000475      0.000642
      1.07692     -2.29111      5.51633         0.001214      0.000272     -0.000241
     -1.09942      5.14300      4.81561         0.005247      0.000069     -0.023114
     -4.19884     -3.35588      7.81085         0.002414     -0.005702     -0.001552
     -3.33679     -0.84261      7.91664         0.001218      0.000684     -0.001449
     -1.68333      0.12372      9.79044         0.000852      0.000832     -0.000152
     -1.72128      1.34011      2.46286         0.003141      0.000036      0.000371
     -1.65897      1.06724      7.30586        -0.001338     -0.005057      0.001352
     -0.88638      1.80959      4.88979         0.001997     -0.003745     -0.008598
     -0.79453      3.51148      6.92430         0.014197     -0.042107     -0.008714
     -0.74456     -1.38999      7.80050        -0.000036     -0.001486      0.000095
     -0.51108     -1.06699     11.91221         0.000925      0.000218      0.000351
     -4.57496      1.42801      9.90761         0.000430      0.000200      0.001969
      0.76767     -3.51115      7.72611        -0.001455     -0.003836      0.000752
      0.88689      5.51608      6.58286         0.014118      0.008721     -0.002974
      0.83902      1.15139      2.95212         0.025615     -0.022276     -0.011101
      0.90569     -1.86683      9.83541        -0.000380     -0.000563     -0.000493
      0.94654      1.48419      6.78482         0.005177     -0.004683     -0.001287
      1.57805     -4.92788      9.81838        -0.002653     -0.001103     -0.002423
      1.91911     -1.13624      7.52886        -0.000359      0.000475     -0.000370
      1.82281     -0.45849      4.84301         0.002867      0.003664     -0.011088
     -2.11212      1.00404     12.23492        -0.002019      0.002111      0.001994
     -5.83500     -1.31837      7.22510        -0.000670      0.000233     -0.002044
     -1.66085      5.95682      7.20229        -0.137829      0.334882      0.248721
      3.42798      1.19584      3.55220        -0.018920     -0.020702     -0.014675
      3.75571      0.86751      6.55913         0.000137     -0.000307     -0.000983
      4.56770      3.37787      6.98254         0.000108     -0.000792     -0.000612
     -4.60531     -1.81757      8.16265        -0.002679      0.001542      0.009367
     -1.84811     -0.26502      8.21164        -0.000207      0.001854     -0.001068
     -1.84404     -0.32870     11.34848        -0.004114     -0.006397     -0.001256
     -0.64080      5.02025      6.36263         0.078068     -0.100026     -0.064157
     -0.55494      1.95308      6.48741        -0.002557      0.019053      0.006184
     -0.51264      1.97708      3.32242        -0.014502      0.008244      0.005335
      0.73895     -1.95291      8.22894        -0.000279      0.002109      0.000238
      0.77401     -1.94861     11.43914         0.000226     -0.000016      0.000923
      0.93668     -5.00445      8.33226         0.015018      0.005006     -0.002712
      2.12959      0.28845      3.34159         0.021710     -0.171731     -0.122934
      4.98307      1.87310      6.45833        -0.001159      0.000766      0.001618
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30171470 eV

  ML energy  without entropy=     -320.30171470  ML energy(sigma->0) =     -320.30171470

      MLFF:  cpu time      0.0196: real time      0.0337
     LOOP+:  cpu time      0.0196: real time      0.0337
 Finite differences progress:
  Degree of freedom:  83/126
  Displacement:        2/  2
  Total:             166/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


 Subroutine INISYM returns: Found  1 space group operations
 (whereof  1 operations are pure point group operations),
 and found     1 'primitive' translations

 
 KPOINTS: auto k-points                           

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    1    1    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.71039   -14.21217   -11.81916    -0.29307    -0.21210     0.11711
  in kB     -27.30189   -28.30109   -23.53582    -0.58359    -0.42235     0.23321
  external pressure =      -26.38 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.38 kB
  Total+kin.   -27.302     -28.301     -23.536      -0.584      -0.422       0.233
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925        -0.001423     -0.003615     -0.010709
     -4.36816      2.20643      9.09076        -0.000348      0.000316     -0.000121
      0.76779     -1.50740      4.81293         0.003187      0.004034      0.001342
     -0.18013     -1.04183      5.12405        -0.000155     -0.000109      0.000694
      0.70327     -1.92676      3.79911         0.000497      0.000387      0.003225
      1.07692     -2.29111      5.51633        -0.000275     -0.000248     -0.000338
     -1.09942      5.14300      4.81561        -0.012080      0.013051      0.039147
     -4.19884     -3.35588      7.81085        -0.002066      0.006031      0.003307
     -3.33679     -0.84261      7.91664        -0.003869     -0.001425      0.003163
     -1.68333      0.12372      9.79044        -0.001230     -0.000916      0.000866
     -1.72128      1.34011      2.46286        -0.000992      0.000643     -0.000323
     -1.65897      1.06724      7.30586         0.000115      0.000997      0.000190
     -0.88638      1.80959      4.88979        -0.001443      0.002402      0.001635
     -0.79453      3.51148      6.92430        -0.004209      0.012611     -0.003888
     -0.74456     -1.38999      7.80050        -0.001432     -0.000158      0.000995
     -0.51108     -1.06699     11.91221        -0.001260     -0.000440      0.000056
     -4.57496      1.42801      9.90761         0.000399     -0.000958      0.001465
      0.76767     -3.51115      7.72611         0.001300      0.001558     -0.000371
      0.88689      5.51608      6.58286        -0.016044     -0.000528     -0.003024
      0.83902      1.15139      2.95212        -0.010258      0.011910     -0.001557
      0.90569     -1.86683      9.83541        -0.000100      0.000026      0.000712
      0.94654      1.48419      6.78482        -0.002051      0.003079      0.000842
      1.57805     -4.92788      9.81838         0.002255      0.000792      0.001444
      1.91911     -1.13624      7.52886        -0.000842     -0.000360      0.002927
      1.82281     -0.45849      4.84301        -0.009920      0.007139      0.031966
     -2.11212      1.00404     12.23492         0.001480     -0.001917     -0.001942
     -5.83500     -1.31837      7.22510         0.002030     -0.000121      0.003695
     -1.66085      5.96682      7.21229         0.125267     -0.252404     -0.276085
      3.42798      1.19584      3.55220         0.012283      0.015807      0.002337
      3.75571      0.86751      6.55913         0.001814      0.001161      0.001411
      4.56770      3.37787      6.98254         0.000347      0.000780      0.000734
     -4.60531     -1.81757      8.16265         0.004264     -0.000016     -0.017019
     -1.84811     -0.26502      8.21164         0.002830      0.000379     -0.001500
     -1.84404     -0.32870     11.34848         0.005187      0.005437      0.000694
     -0.64080      5.02025      6.36263        -0.069616      0.063987      0.082660
     -0.55494      1.95308      6.48741         0.001762     -0.006818     -0.002130
     -0.51264      1.97708      3.32242         0.007135     -0.006677     -0.001502
      0.73895     -1.95291      8.22894         0.000456     -0.000516     -0.001772
      0.77401     -1.94861     11.43914        -0.001677     -0.001366     -0.002286
      0.93668     -5.00445      8.33226        -0.010085     -0.002778      0.002508
      2.12959      0.28845      3.34159        -0.020516      0.130500      0.137855
      4.98307      1.87310      6.45833        -0.000715     -0.001658     -0.001302
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30201449 eV

  ML energy  without entropy=     -320.30201449  ML energy(sigma->0) =     -320.30201449

      MLFF:  cpu time      0.0195: real time      0.0339
     LOOP+:  cpu time      0.0195: real time      0.0339
 Finite differences progress:
  Degree of freedom:  84/126
  Displacement:        1/  2
  Total:             167/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


 Subroutine INISYM returns: Found  1 space group operations
 (whereof  1 operations are pure point group operations),
 and found     1 'primitive' translations

 
 KPOINTS: auto k-points                           

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    1    1    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.51321   -14.43199   -11.97833    -0.42466    -0.37299     0.01053
  in kB     -26.90925   -28.73883   -23.85280    -0.84565    -0.74274     0.02097
  external pressure =      -26.50 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.50 kB
  Total+kin.   -26.909     -28.739     -23.853      -0.846      -0.743       0.021
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925         0.001477      0.004049      0.010413
     -4.36816      2.20643      9.09076         0.000517      0.000046      0.000448
      0.76779     -1.50740      4.81293        -0.002543     -0.004207     -0.001175
     -0.18013     -1.04183      5.12405         0.000327     -0.000005     -0.000691
      0.70327     -1.92676      3.79911        -0.000328     -0.000475     -0.003194
      1.07692     -2.29111      5.51633         0.000480      0.000214      0.000344
     -1.09942      5.14300      4.81561         0.011776     -0.013419     -0.039973
     -4.19884     -3.35588      7.81085         0.002321     -0.005841     -0.003231
     -3.33679     -0.84261      7.91664         0.003455      0.001984     -0.002891
     -1.68333      0.12372      9.79044         0.001435      0.000840     -0.000855
     -1.72128      1.34011      2.46286         0.001386     -0.000577      0.000112
     -1.65897      1.06724      7.30586         0.000580     -0.001329     -0.000224
     -0.88638      1.80959      4.88979         0.000897     -0.001958     -0.001727
     -0.79453      3.51148      6.92430         0.003811     -0.012325      0.004038
     -0.74456     -1.38999      7.80050         0.000723     -0.000718     -0.000853
     -0.51108     -1.06699     11.91221         0.001055      0.000058     -0.000011
     -4.57496      1.42801      9.90761         0.000018      0.002030     -0.000165
      0.76767     -3.51115      7.72611        -0.000760     -0.001680      0.000100
      0.88689      5.51608      6.58286         0.015732      0.000311      0.002694
      0.83902      1.15139      2.95212         0.010367     -0.011854      0.002147
      0.90569     -1.86683      9.83541        -0.000274     -0.000428     -0.000757
      0.94654      1.48419      6.78482         0.002350     -0.002394     -0.001869
      1.57805     -4.92788      9.81838        -0.002220     -0.000841     -0.001470
      1.91911     -1.13624      7.52886        -0.000019      0.000979     -0.002804
      1.82281     -0.45849      4.84301         0.010243     -0.007321     -0.031432
     -2.11212      1.00404     12.23492        -0.001526      0.001530      0.002007
     -5.83500     -1.31837      7.22510        -0.002099     -0.000043     -0.003941
     -1.66085      5.96682      7.19229        -0.126807      0.249359      0.273633
      3.42798      1.19584      3.55220        -0.012223     -0.015437     -0.002376
      3.75571      0.86751      6.55913        -0.001540     -0.001488     -0.001212
      4.56770      3.37787      6.98254        -0.000329     -0.001053     -0.000642
     -4.60531     -1.81757      8.16265        -0.004575      0.000242      0.016992
     -1.84811     -0.26502      8.21164        -0.002963     -0.000701      0.001578
     -1.84404     -0.32870     11.34848        -0.005212     -0.005804     -0.000826
     -0.64080      5.02025      6.36263         0.071924     -0.066582     -0.083676
     -0.55494      1.95308      6.48741        -0.001672      0.007074      0.001718
     -0.51264      1.97708      3.32242        -0.007076      0.007088      0.001671
      0.73895     -1.95291      8.22894        -0.001110      0.000239      0.001646
      0.77401     -1.94861     11.43914         0.001434      0.000850      0.002196
      0.93668     -5.00445      8.33226         0.010334      0.002687     -0.002606
      2.12959      0.28845      3.34159         0.019652     -0.124422     -0.134424
      4.98307      1.87310      6.45833         0.000982      0.001328      0.001289
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30202380 eV

  ML energy  without entropy=     -320.30202380  ML energy(sigma->0) =     -320.30202380

      MLFF:  cpu time      0.0197: real time      0.0492
     LOOP+:  cpu time      0.0197: real time      0.0492
 Finite differences progress:
  Degree of freedom:  84/126
  Displacement:        2/  2
  Total:             168/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


 Subroutine INISYM returns: Found  1 space group operations
 (whereof  1 operations are pure point group operations),
 and found     1 'primitive' translations

 
 KPOINTS: auto k-points                           

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    1    1    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.55921   -14.40424   -11.89937    -0.42110    -0.33392    -0.01127
  in kB     -27.00085   -28.68357   -23.69555    -0.83854    -0.66495    -0.02244
  external pressure =      -26.46 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.46 kB
  Total+kin.   -27.001     -28.684     -23.696      -0.839      -0.665      -0.022
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925         0.002831      0.001177      0.008750
     -4.36816      2.20643      9.09076         0.000221      0.000093      0.000502
      0.76779     -1.50740      4.81293        -0.005600     -0.005710     -0.000319
     -0.18013     -1.04183      5.12405         0.000939      0.001553     -0.000464
      0.70327     -1.92676      3.79911         0.000914      0.000642      0.000230
      1.07692     -2.29111      5.51633         0.001123      0.000050      0.000271
     -1.09942      5.14300      4.81561        -0.001097      0.000326      0.002521
     -4.19884     -3.35588      7.81085         0.001951     -0.004920      0.000722
     -3.33679     -0.84261      7.91664        -0.000680     -0.000365     -0.000318
     -1.68333      0.12372      9.79044         0.000536     -0.001517     -0.005509
     -1.72128      1.34011      2.46286         0.007950     -0.001633      0.006266
     -1.65897      1.06724      7.30586         0.000908      0.000116     -0.001025
     -0.88638      1.80959      4.88979         0.002798     -0.001002     -0.003859
     -0.79453      3.51148      6.92430        -0.001249      0.002444     -0.000315
     -0.74456     -1.38999      7.80050        -0.002612      0.001733     -0.000716
     -0.51108     -1.06699     11.91221         0.003357     -0.004348     -0.000489
     -4.57496      1.42801      9.90761        -0.000344      0.000355      0.000689
      0.76767     -3.51115      7.72611         0.004832      0.025519     -0.004497
      0.88689      5.51608      6.58286        -0.004448     -0.003284     -0.001088
      0.83902      1.15139      2.95212         0.042296     -0.003556      0.005006
      0.90569     -1.86683      9.83541         0.000039      0.001893      0.002171
      0.94654      1.48419      6.78482         0.000717     -0.000544     -0.002584
      1.57805     -4.92788      9.81838         0.020197      0.011433      0.027476
      1.91911     -1.13624      7.52886         0.001124      0.004830     -0.002520
      1.82281     -0.45849      4.84301         0.014643      0.017361     -0.010994
     -2.11212      1.00404     12.23492         0.030642     -0.010886     -0.022026
     -5.83500     -1.31837      7.22510         0.000955     -0.000363      0.000462
     -1.66085      5.96682      7.20229        -0.002013      0.019204      0.012144
      3.43798      1.19584      3.55220        -0.495681     -0.256286     -0.019825
      3.75571      0.86751      6.55913        -0.004829     -0.002472      0.001604
      4.56770      3.37787      6.98254        -0.001061      0.001610      0.003190
     -4.60531     -1.81757      8.16265        -0.000727      0.002968     -0.000546
     -1.84811     -0.26502      8.21164         0.000825     -0.000342      0.002717
     -1.84404     -0.32870     11.34848        -0.002000      0.017973      0.012528
     -0.64080      5.02025      6.36263         0.010954     -0.006314     -0.006922
     -0.55494      1.95308      6.48741        -0.000483      0.000111      0.002314
     -0.51264      1.97708      3.32242        -0.019551      0.012930      0.003512
      0.73895     -1.95291      8.22894         0.001043     -0.014973     -0.002990
      0.77401     -1.94861     11.43914        -0.002192     -0.000581     -0.001385
      0.93668     -5.00445      8.33226         0.187537      0.072485     -0.010562
      2.12959      0.28845      3.34159         0.199074      0.119932      0.027156
      4.98307      1.87310      6.45833         0.006159      0.002356     -0.021277
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30091745 eV

  ML energy  without entropy=     -320.30091745  ML energy(sigma->0) =     -320.30091745

      MLFF:  cpu time      0.0195: real time      0.0368
     LOOP+:  cpu time      0.0195: real time      0.0368
 Finite differences progress:
  Degree of freedom:  85/126
  Displacement:        1/  2
  Total:             169/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


 Subroutine INISYM returns: Found  1 space group operations
 (whereof  1 operations are pure point group operations),
 and found     1 'primitive' translations

 
 KPOINTS: auto k-points                           

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    1    1    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.64696   -14.23748   -11.89853    -0.27725    -0.25487     0.14186
  in kB     -27.17559   -28.35150   -23.69389    -0.55209    -0.50752     0.28249
  external pressure =      -26.41 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.41 kB
  Total+kin.   -27.176     -28.352     -23.694      -0.552      -0.508       0.282
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925        -0.002795     -0.000750     -0.009021
     -4.36816      2.20643      9.09076        -0.000086      0.000214     -0.000130
      0.76779     -1.50740      4.81293         0.006253      0.005381      0.000372
     -0.18013     -1.04183      5.12405        -0.000744     -0.001652      0.000459
      0.70327     -1.92676      3.79911        -0.000719     -0.000708     -0.000205
      1.07692     -2.29111      5.51633        -0.000906     -0.000021     -0.000292
     -1.09942      5.14300      4.81561         0.000600     -0.000392     -0.002595
     -4.19884     -3.35588      7.81085        -0.001700      0.005133     -0.000659
     -3.33679     -0.84261      7.91664         0.000268      0.000929      0.000585
     -1.68333      0.12372      9.79044        -0.000322      0.001458      0.005510
     -1.72128      1.34011      2.46286        -0.007582      0.001700     -0.006513
     -1.65897      1.06724      7.30586        -0.000220     -0.000478      0.001001
     -0.88638      1.80959      4.88979        -0.003342      0.001438      0.003769
     -0.79453      3.51148      6.92430         0.000875     -0.002302      0.000386
     -0.74456     -1.38999      7.80050         0.001919     -0.002623      0.000845
     -0.51108     -1.06699     11.91221        -0.003544      0.003979      0.000551
     -4.57496      1.42801      9.90761         0.000752      0.000728      0.000623
      0.76767     -3.51115      7.72611        -0.004376     -0.025473      0.004146
      0.88689      5.51608      6.58286         0.004262      0.003105      0.000659
      0.83902      1.15139      2.95212        -0.043010      0.003698     -0.004505
      0.90569     -1.86683      9.83541        -0.000405     -0.002282     -0.002213
      0.94654      1.48419      6.78482        -0.000369      0.001197      0.001533
      1.57805     -4.92788      9.81838        -0.019875     -0.011335     -0.027104
      1.91911     -1.13624      7.52886        -0.001981     -0.004235      0.002640
      1.82281     -0.45849      4.84301        -0.014116     -0.017757      0.011107
     -2.11212      1.00404     12.23492        -0.030237      0.010393      0.021766
     -5.83500     -1.31837      7.22510        -0.001036      0.000217     -0.000727
     -1.66085      5.96682      7.20229         0.002164     -0.018883     -0.012357
      3.41798      1.19584      3.55220         0.492864      0.258149      0.022864
      3.75571      0.86751      6.55913         0.005049      0.002138     -0.001503
      4.56770      3.37787      6.98254         0.001067     -0.001895     -0.003107
     -4.60531     -1.81757      8.16265         0.000428     -0.002773      0.000490
     -1.84811     -0.26502      8.21164        -0.000940      0.000029     -0.002636
     -1.84404     -0.32870     11.34848         0.001940     -0.018366     -0.012672
     -0.64080      5.02025      6.36263        -0.011395      0.006360      0.006695
     -0.55494      1.95308      6.48741         0.000695      0.000195     -0.002836
     -0.51264      1.97708      3.32242         0.019776     -0.012634     -0.003374
      0.73895     -1.95291      8.22894        -0.001731      0.014714      0.002910
      0.77401     -1.94861     11.43914         0.001921      0.000068      0.001272
      0.93668     -5.00445      8.33226        -0.176064     -0.066304      0.009470
      2.12959      0.28845      3.34159        -0.207552     -0.127725     -0.028508
      4.98307      1.87310      6.45833        -0.005786     -0.002634      0.021302
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30092671 eV

  ML energy  without entropy=     -320.30092671  ML energy(sigma->0) =     -320.30092671

      MLFF:  cpu time      0.0210: real time      0.0216
     LOOP+:  cpu time      0.0210: real time      0.0216
 Finite differences progress:
  Degree of freedom:  85/126
  Displacement:        2/  2
  Total:             170/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


 Subroutine INISYM returns: Found  1 space group operations
 (whereof  1 operations are pure point group operations),
 and found     1 'primitive' translations

 
 KPOINTS: auto k-points                           

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    1    1    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.64276   -14.40441   -11.91352    -0.42658    -0.33768     0.02762
  in kB     -27.16721   -28.68391   -23.72374    -0.84945    -0.67243     0.05499
  external pressure =      -26.52 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.52 kB
  Total+kin.   -27.167     -28.684     -23.724      -0.849      -0.672       0.055
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925         0.000493      0.002518      0.006496
     -4.36816      2.20643      9.09076         0.000146      0.000333      0.000433
      0.76779     -1.50740      4.81293        -0.003529     -0.004595     -0.001375
     -0.18013     -1.04183      5.12405         0.000312      0.001073     -0.000467
      0.70327     -1.92676      3.79911         0.001386      0.000900      0.000846
      1.07692     -2.29111      5.51633         0.001108      0.000408      0.000176
     -1.09942      5.14300      4.81561        -0.001136      0.000993      0.004804
     -4.19884     -3.35588      7.81085        -0.000053     -0.000519      0.000612
     -3.33679     -0.84261      7.91664        -0.000792      0.000545      0.000896
     -1.68333      0.12372      9.79044        -0.000386     -0.000036      0.000565
     -1.72128      1.34011      2.46286         0.001318     -0.000645      0.001986
     -1.65897      1.06724      7.30586         0.000250      0.000820     -0.000167
     -0.88638      1.80959      4.88979         0.000417      0.000127     -0.000013
     -0.79453      3.51148      6.92430        -0.001505      0.004496      0.000735
     -0.74456     -1.38999      7.80050        -0.002814      0.003180     -0.000190
     -0.51108     -1.06699     11.91221        -0.000660     -0.000207      0.000657
     -4.57496      1.42801      9.90761         0.000223     -0.000001      0.000477
      0.76767     -3.51115      7.72611         0.017789      0.030119     -0.005782
      0.88689      5.51608      6.58286        -0.003277     -0.000292      0.001061
      0.83902      1.15139      2.95212         0.003708     -0.007334      0.001117
      0.90569     -1.86683      9.83541        -0.000053      0.002231      0.003748
      0.94654      1.48419      6.78482         0.000213     -0.000261     -0.001459
      1.57805     -4.92788      9.81838         0.012351     -0.001267      0.011803
      1.91911     -1.13624      7.52886         0.002028      0.005713     -0.002271
      1.82281     -0.45849      4.84301         0.014950      0.010216     -0.007813
     -2.11212      1.00404     12.23492         0.001042     -0.009020     -0.001953
     -5.83500     -1.31837      7.22510         0.000049      0.000432      0.000633
     -1.66085      5.96682      7.20229         0.009362      0.021005      0.015403
      3.42798      1.20584      3.55220        -0.255823     -0.204890     -0.019083
      3.75571      0.86751      6.55913        -0.002055     -0.003156      0.000110
      4.56770      3.37787      6.98254        -0.000455      0.000760      0.001630
     -4.60531     -1.81757      8.16265         0.000572     -0.000514     -0.002762
     -1.84811     -0.26502      8.21164         0.001659     -0.002157     -0.000958
     -1.84404     -0.32870     11.34848         0.001958      0.003012      0.000297
     -0.64080      5.02025      6.36263         0.009762     -0.009342     -0.010048
     -0.55494      1.95308      6.48741         0.000094     -0.002249     -0.000547
     -0.51264      1.97708      3.32242        -0.002644      0.002596     -0.000286
      0.73895     -1.95291      8.22894         0.000850     -0.018392     -0.004942
      0.77401     -1.94861     11.43914         0.000614     -0.002237     -0.002868
      0.93668     -5.00445      8.33226         0.069752      0.060494     -0.003400
      2.12959      0.28845      3.34159         0.119712      0.113291      0.020981
      4.98307      1.87310      6.45833         0.003062      0.001850     -0.009082
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30236851 eV

  ML energy  without entropy=     -320.30236851  ML energy(sigma->0) =     -320.30236851

      MLFF:  cpu time      0.0194: real time      0.0366
     LOOP+:  cpu time      0.0194: real time      0.0366
 Finite differences progress:
  Degree of freedom:  86/126
  Displacement:        1/  2
  Total:             171/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


 Subroutine INISYM returns: Found  1 space group operations
 (whereof  1 operations are pure point group operations),
 and found     1 'primitive' translations

 
 KPOINTS: auto k-points                           

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    1    1    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.57373   -14.25074   -11.88410    -0.28511    -0.25189     0.10231
  in kB     -27.02975   -28.37791   -23.66515    -0.56774    -0.50160     0.20374
  external pressure =      -26.36 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.36 kB
  Total+kin.   -27.030     -28.378     -23.665      -0.568      -0.502       0.204
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925        -0.000447     -0.002110     -0.006719
     -4.36816      2.20643      9.09076        -0.000016     -0.000027     -0.000060
      0.76779     -1.50740      4.81293         0.004144      0.004281      0.001426
     -0.18013     -1.04183      5.12405        -0.000103     -0.001178      0.000458
      0.70327     -1.92676      3.79911        -0.001205     -0.000973     -0.000815
      1.07692     -2.29111      5.51633        -0.000906     -0.000411     -0.000182
     -1.09942      5.14300      4.81561         0.000647     -0.001074     -0.004904
     -4.19884     -3.35588      7.81085         0.000308      0.000704     -0.000548
     -3.33679     -0.84261      7.91664         0.000379      0.000016     -0.000627
     -1.68333      0.12372      9.79044         0.000601     -0.000013     -0.000547
     -1.72128      1.34011      2.46286        -0.000920      0.000708     -0.002218
     -1.65897      1.06724      7.30586         0.000436     -0.001178      0.000135
     -0.88638      1.80959      4.88979        -0.000971      0.000306     -0.000101
     -0.79453      3.51148      6.92430         0.001133     -0.004365     -0.000667
     -0.74456     -1.38999      7.80050         0.002124     -0.004060      0.000310
     -0.51108     -1.06699     11.91221         0.000467     -0.000152     -0.000598
     -4.57496      1.42801      9.90761         0.000203      0.001094      0.000812
      0.76767     -3.51115      7.72611        -0.016928     -0.029824      0.005306
      0.88689      5.51608      6.58286         0.003124      0.000118     -0.001510
      0.83902      1.15139      2.95212        -0.003529      0.007447     -0.000428
      0.90569     -1.86683      9.83541        -0.000315     -0.002644     -0.003798
      0.94654      1.48419      6.78482         0.000123      0.000929      0.000427
      1.57805     -4.92788      9.81838        -0.012252      0.001105     -0.011821
      1.91911     -1.13624      7.52886        -0.002886     -0.005094      0.002381
      1.82281     -0.45849      4.84301        -0.014619     -0.010565      0.008010
     -2.11212      1.00404     12.23492        -0.001196      0.008668      0.002100
     -5.83500     -1.31837      7.22510        -0.000124     -0.000583     -0.000891
     -1.66085      5.96682      7.20229        -0.009551     -0.020914     -0.015845
      3.42798      1.18584      3.55220         0.258442      0.206629      0.020118
      3.75571      0.86751      6.55913         0.002314      0.002826      0.000057
      4.56770      3.37787      6.98254         0.000486     -0.001057     -0.001560
     -4.60531     -1.81757      8.16265        -0.000871      0.000746      0.002706
     -1.84811     -0.26502      8.21164        -0.001757      0.001829      0.001033
     -1.84404     -0.32870     11.34848        -0.002035     -0.003549     -0.000502
     -0.64080      5.02025      6.36263        -0.010234      0.009405      0.009828
     -0.55494      1.95308      6.48741        -0.000026      0.002587      0.000158
     -0.51264      1.97708      3.32242         0.002674     -0.002164      0.000486
      0.73895     -1.95291      8.22894        -0.001526      0.018064      0.004863
      0.77401     -1.94861     11.43914        -0.000887      0.001722      0.002748
      0.93668     -5.00445      8.33226        -0.067347     -0.060565      0.003222
      2.12959      0.28845      3.34159        -0.124152     -0.114519     -0.021395
      4.98307      1.87310      6.45833        -0.002804     -0.002165      0.009150
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30236089 eV

  ML energy  without entropy=     -320.30236089  ML energy(sigma->0) =     -320.30236089

      MLFF:  cpu time      0.0201: real time      0.0308
     LOOP+:  cpu time      0.0201: real time      0.0308
 Finite differences progress:
  Degree of freedom:  86/126
  Displacement:        2/  2
  Total:             172/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


 Subroutine INISYM returns: Found  1 space group operations
 (whereof  1 operations are pure point group operations),
 and found     1 'primitive' translations

 
 KPOINTS: auto k-points                           

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    1    1    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.68637   -14.36670   -11.89238    -0.39967    -0.30474     0.07608
  in kB     -27.25407   -28.60882   -23.68163    -0.79587    -0.60684     0.15150
  external pressure =      -26.51 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.51 kB
  Total+kin.   -27.254     -28.609     -23.682      -0.796      -0.607       0.152
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925         0.004616      0.002262     -0.005118
     -4.36816      2.20643      9.09076        -0.000169      0.000508     -0.000580
      0.76779     -1.50740      4.81293         0.003062      0.002085      0.002636
     -0.18013     -1.04183      5.12405        -0.000493     -0.000389     -0.000014
      0.70327     -1.92676      3.79911        -0.000601     -0.000421     -0.000863
      1.07692     -2.29111      5.51633        -0.000248     -0.000251      0.000145
     -1.09942      5.14300      4.81561        -0.000558      0.000904      0.002591
     -4.19884     -3.35588      7.81085         0.000524     -0.000356      0.000419
     -3.33679     -0.84261      7.91664        -0.000274      0.000351      0.001054
     -1.68333      0.12372      9.79044        -0.000415      0.000379      0.002111
     -1.72128      1.34011      2.46286         0.003250      0.000044      0.002643
     -1.65897      1.06724      7.30586        -0.000235     -0.000019      0.000546
     -0.88638      1.80959      4.88979         0.000210      0.000432     -0.000894
     -0.79453      3.51148      6.92430        -0.001254      0.002754      0.000215
     -0.74456     -1.38999      7.80050        -0.000307     -0.001059      0.000234
     -0.51108     -1.06699     11.91221        -0.001733      0.001668      0.000129
     -4.57496      1.42801      9.90761         0.000355     -0.000230      0.002243
      0.76767     -3.51115      7.72611        -0.003333     -0.008135     -0.005443
      0.88689      5.51608      6.58286        -0.001261      0.001707     -0.000010
      0.83902      1.15139      2.95212         0.008605     -0.000924     -0.005715
      0.90569     -1.86683      9.83541        -0.000480     -0.000215     -0.000909
      0.94654      1.48419      6.78482        -0.001496      0.001351      0.000453
      1.57805     -4.92788      9.81838         0.015747      0.006718      0.006595
      1.91911     -1.13624      7.52886        -0.001846     -0.002078      0.001297
      1.82281     -0.45849      4.84301        -0.011302     -0.011886     -0.000078
     -2.11212      1.00404     12.23492        -0.014350      0.002440      0.001014
     -5.83500     -1.31837      7.22510         0.000214      0.000510      0.000566
     -1.66085      5.96682      7.20229         0.005617      0.014926      0.002272
      3.42798      1.19584      3.56220        -0.021439     -0.019535     -0.056860
      3.75571      0.86751      6.55913         0.001779     -0.000349      0.008408
      4.56770      3.37787      6.98254        -0.000170      0.002101      0.001687
     -4.60531     -1.81757      8.16265         0.000039     -0.000162     -0.001907
     -1.84811     -0.26502      8.21164         0.000142     -0.000360     -0.001813
     -1.84404     -0.32870     11.34848         0.002323     -0.005799     -0.003685
     -0.64080      5.02025      6.36263         0.004574     -0.006381     -0.004802
     -0.55494      1.95308      6.48741         0.001285     -0.001636     -0.000012
     -0.51264      1.97708      3.32242        -0.005127      0.002479      0.000233
      0.73895     -1.95291      8.22894         0.000153      0.004187      0.001357
      0.77401     -1.94861     11.43914         0.000821     -0.003465     -0.000448
      0.93668     -5.00445      8.33226        -0.011957     -0.003748      0.029568
      2.12959      0.28845      3.34159         0.028089      0.022461      0.029990
      4.98307      1.87310      6.45833        -0.002354     -0.002871     -0.009255
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30311000 eV

  ML energy  without entropy=     -320.30311000  ML energy(sigma->0) =     -320.30311000

      MLFF:  cpu time      0.0199: real time      0.0359
     LOOP+:  cpu time      0.0199: real time      0.0359
 Finite differences progress:
  Degree of freedom:  87/126
  Displacement:        1/  2
  Total:             173/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


 Subroutine INISYM returns: Found  1 space group operations
 (whereof  1 operations are pure point group operations),
 and found     1 'primitive' translations

 
 KPOINTS: auto k-points                           

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    1    1    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.54206   -14.28682   -11.90635    -0.31568    -0.28539     0.05290
  in kB     -26.96669   -28.44976   -23.70945    -0.62863    -0.56830     0.10534
  external pressure =      -26.38 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.38 kB
  Total+kin.   -26.967     -28.450     -23.709      -0.629      -0.568       0.105
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925        -0.004515     -0.001807      0.004934
     -4.36816      2.20643      9.09076         0.000316     -0.000188      0.000926
      0.76779     -1.50740      4.81293        -0.002425     -0.002402     -0.002613
     -0.18013     -1.04183      5.12405         0.000668      0.000277      0.000030
      0.70327     -1.92676      3.79911         0.000780      0.000336      0.000885
      1.07692     -2.29111      5.51633         0.000454      0.000230     -0.000120
     -1.09942      5.14300      4.81561         0.000065     -0.000996     -0.002678
     -4.19884     -3.35588      7.81085        -0.000276      0.000549     -0.000358
     -3.33679     -0.84261      7.91664        -0.000134      0.000202     -0.000790
     -1.68333      0.12372      9.79044         0.000643     -0.000437     -0.002095
     -1.72128      1.34011      2.46286        -0.002844      0.000029     -0.002883
     -1.65897      1.06724      7.30586         0.000922     -0.000340     -0.000575
     -0.88638      1.80959      4.88979        -0.000777      0.000013      0.000792
     -0.79453      3.51148      6.92430         0.000886     -0.002635     -0.000161
     -0.74456     -1.38999      7.80050        -0.000375      0.000170     -0.000113
     -0.51108     -1.06699     11.91221         0.001548     -0.002038     -0.000079
     -4.57496      1.42801      9.90761         0.000057      0.001331     -0.000906
      0.76767     -3.51115      7.72611         0.003900      0.008034      0.005140
      0.88689      5.51608      6.58286         0.001111     -0.001892     -0.000436
      0.83902      1.15139      2.95212        -0.008563      0.001013      0.006396
      0.90569     -1.86683      9.83541         0.000116     -0.000205      0.000854
      0.94654      1.48419      6.78482         0.001825     -0.000686     -0.001463
      1.57805     -4.92788      9.81838        -0.015494     -0.006721     -0.006629
      1.91911     -1.13624      7.52886         0.000979      0.002659     -0.001167
      1.82281     -0.45849      4.84301         0.011742      0.011507      0.000212
     -2.11212      1.00404     12.23492         0.014421     -0.002788     -0.000900
     -5.83500     -1.31837      7.22510        -0.000294     -0.000664     -0.000827
     -1.66085      5.96682      7.20229        -0.005665     -0.014719     -0.002441
      3.42798      1.19584      3.54220         0.021223      0.019644      0.055835
      3.75571      0.86751      6.55913        -0.001506      0.000003     -0.008033
      4.56770      3.37787      6.98254         0.000202     -0.002381     -0.001601
     -4.60531     -1.81757      8.16265        -0.000344      0.000403      0.001849
     -1.84811     -0.26502      8.21164        -0.000266      0.000060      0.001894
     -1.84404     -0.32870     11.34848        -0.002393      0.005295      0.003497
     -0.64080      5.02025      6.36263        -0.004975      0.006383      0.004541
     -0.55494      1.95308      6.48741        -0.001131      0.001948     -0.000440
     -0.51264      1.97708      3.32242         0.005164     -0.002047     -0.000019
      0.73895     -1.95291      8.22894        -0.000840     -0.004379     -0.001417
      0.77401     -1.94861     11.43914        -0.001088      0.002972      0.000344
      0.93668     -5.00445      8.33226         0.011131      0.003208     -0.029492
      2.12959      0.28845      3.34159        -0.026766     -0.021432     -0.029237
      4.98307      1.87310      6.45833         0.002522      0.002495      0.009340
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30311342 eV

  ML energy  without entropy=     -320.30311342  ML energy(sigma->0) =     -320.30311342

      MLFF:  cpu time      0.0199: real time      0.0240
     LOOP+:  cpu time      0.0199: real time      0.0240
 Finite differences progress:
  Degree of freedom:  87/126
  Displacement:        2/  2
  Total:             174/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


 Subroutine INISYM returns: Found  1 space group operations
 (whereof  1 operations are pure point group operations),
 and found     1 'primitive' translations

 
 KPOINTS: auto k-points                           

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    1    1    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.63278   -14.19954   -11.88392    -0.24669    -0.32381     0.03494
  in kB     -27.14735   -28.27595   -23.66479    -0.49125    -0.64482     0.06957
  external pressure =      -26.36 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.36 kB
  Total+kin.   -27.147     -28.276     -23.665      -0.491      -0.645       0.070
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925         0.182208      0.060650     -0.005889
     -4.36816      2.20643      9.09076        -0.000229     -0.000147      0.000129
      0.76779     -1.50740      4.81293        -0.002426     -0.002757      0.001087
     -0.18013     -1.04183      5.12405         0.000261      0.000051     -0.000105
      0.70327     -1.92676      3.79911         0.000781      0.000754      0.000280
      1.07692     -2.29111      5.51633         0.000586      0.000418     -0.000671
     -1.09942      5.14300      4.81561        -0.000060      0.000229      0.000784
     -4.19884     -3.35588      7.81085         0.003663      0.005031      0.001646
     -3.33679     -0.84261      7.91664         0.000595      0.000759      0.000228
     -1.68333      0.12372      9.79044         0.000518     -0.000007     -0.000827
     -1.72128      1.34011      2.46286         0.037914      0.012080      0.017575
     -1.65897      1.06724      7.30586         0.004294      0.000527     -0.000602
     -0.88638      1.80959      4.88979         0.003531      0.000074      0.008772
     -0.79453      3.51148      6.92430         0.001746     -0.002905      0.000380
     -0.74456     -1.38999      7.80050         0.002720      0.000531     -0.000800
     -0.51108     -1.06699     11.91221        -0.001179      0.001636     -0.000327
     -4.57496      1.42801      9.90761         0.000112      0.000545      0.000704
      0.76767     -3.51115      7.72611        -0.000046      0.005415     -0.003497
      0.88689      5.51608      6.58286        -0.000572     -0.000609     -0.000359
      0.83902      1.15139      2.95212         0.007203     -0.002345      0.003102
      0.90569     -1.86683      9.83541         0.000524      0.002384     -0.004714
      0.94654      1.48419      6.78482         0.026741     -0.006244      0.000020
      1.57805     -4.92788      9.81838         0.010671      0.014081     -0.026508
      1.91911     -1.13624      7.52886         0.010186      0.014780     -0.007113
      1.82281     -0.45849      4.84301         0.008011      0.006236      0.009557
     -2.11212      1.00404     12.23492         0.000087     -0.001617     -0.003451
     -5.83500     -1.31837      7.22510         0.001101      0.002117      0.000012
     -1.66085      5.96682      7.20229        -0.000103      0.000161      0.001606
      3.42798      1.19584      3.55220        -0.004915     -0.002047      0.001719
      3.76571      0.86751      6.55913        -0.468002     -0.254606      0.024519
      4.56770      3.37787      6.98254        -0.002251      0.019041      0.000899
     -4.60531     -1.81757      8.16265        -0.001381     -0.002514     -0.001235
     -1.84811     -0.26502      8.21164        -0.002370     -0.000829      0.001224
     -1.84404     -0.32870     11.34848         0.000201      0.000395      0.001562
     -0.64080      5.02025      6.36263         0.000014      0.001230     -0.001346
     -0.55494      1.95308      6.48741        -0.012346      0.004799     -0.004632
     -0.51264      1.97708      3.32242        -0.015881     -0.005358     -0.013962
      0.73895     -1.95291      8.22894        -0.006446     -0.007387      0.006564
      0.77401     -1.94861     11.43914        -0.000222     -0.009920      0.003022
      0.93668     -5.00445      8.33226         0.009020      0.001043      0.016031
      2.12959      0.28845      3.34159         0.000009      0.003088     -0.009028
      4.98307      1.87310      6.45833         0.205734      0.141237     -0.016356
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30105264 eV

  ML energy  without entropy=     -320.30105264  ML energy(sigma->0) =     -320.30105264

      MLFF:  cpu time      0.0199: real time      0.0316
     LOOP+:  cpu time      0.0199: real time      0.0316
 Finite differences progress:
  Degree of freedom:  88/126
  Displacement:        1/  2
  Total:             175/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


 Subroutine INISYM returns: Found  1 space group operations
 (whereof  1 operations are pure point group operations),
 and found     1 'primitive' translations

 
 KPOINTS: auto k-points                           

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    1    1    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.57447   -14.44186   -11.91411    -0.45300    -0.26719     0.09338
  in kB     -27.03123   -28.75849   -23.72491    -0.90206    -0.53206     0.18595
  external pressure =      -26.50 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.50 kB
  Total+kin.   -27.031     -28.758     -23.725      -0.902      -0.532       0.186
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925        -0.192365     -0.065077      0.005658
     -4.36816      2.20643      9.09076         0.000362      0.000452      0.000242
      0.76779     -1.50740      4.81293         0.003124      0.002488     -0.001004
     -0.18013     -1.04183      5.12405        -0.000127     -0.000166      0.000129
      0.70327     -1.92676      3.79911        -0.000616     -0.000841     -0.000266
      1.07692     -2.29111      5.51633        -0.000376     -0.000449      0.000717
     -1.09942      5.14300      4.81561        -0.000431     -0.000309     -0.000895
     -4.19884     -3.35588      7.81085        -0.003421     -0.004805     -0.001583
     -3.33679     -0.84261      7.91664        -0.001018     -0.000201      0.000041
     -1.68333      0.12372      9.79044        -0.000305     -0.000058      0.000829
     -1.72128      1.34011      2.46286        -0.036973     -0.011758     -0.017575
     -1.65897      1.06724      7.30586        -0.003621     -0.000894      0.000589
     -0.88638      1.80959      4.88979        -0.004111      0.000370     -0.008896
     -0.79453      3.51148      6.92430        -0.002098      0.003037     -0.000324
     -0.74456     -1.38999      7.80050        -0.003411     -0.001403      0.000927
     -0.51108     -1.06699     11.91221         0.001013     -0.002033      0.000381
     -4.57496      1.42801      9.90761         0.000316      0.000558      0.000558
      0.76767     -3.51115      7.72611         0.000601     -0.005525      0.003215
      0.88689      5.51608      6.58286         0.000446      0.000388     -0.000100
      0.83902      1.15139      2.95212        -0.007146      0.002423     -0.002369
      0.90569     -1.86683      9.83541        -0.000889     -0.002802      0.004700
      0.94654      1.48419      6.78482        -0.026801      0.007120     -0.000978
      1.57805     -4.92788      9.81838        -0.010618     -0.013958      0.026462
      1.91911     -1.13624      7.52886        -0.011156     -0.014476      0.007448
      1.82281     -0.45849      4.84301        -0.007461     -0.006454     -0.009590
     -2.11212      1.00404     12.23492        -0.000112      0.001255      0.003535
     -5.83500     -1.31837      7.22510        -0.001195     -0.002280     -0.000270
     -1.66085      5.96682      7.20229         0.000127      0.000180     -0.001748
      3.42798      1.19584      3.55220         0.004963      0.002321     -0.001566
      3.74571      0.86751      6.55913         0.470224      0.250145     -0.023713
      4.56770      3.37787      6.98254         0.002263     -0.019562     -0.000872
     -4.60531     -1.81757      8.16265         0.001088      0.002726      0.001187
     -1.84811     -0.26502      8.21164         0.002289      0.000542     -0.001166
     -1.84404     -0.32870     11.34848        -0.000287     -0.000817     -0.001712
     -0.64080      5.02025      6.36263        -0.000459     -0.001227      0.001110
     -0.55494      1.95308      6.48741         0.012516     -0.004545      0.004250
     -0.51264      1.97708      3.32242         0.015923      0.005744      0.014125
      0.73895     -1.95291      8.22894         0.005831      0.007203     -0.006772
      0.77401     -1.94861     11.43914        -0.000036      0.009487     -0.003161
      0.93668     -5.00445      8.33226        -0.008733     -0.001078     -0.016190
      2.12959      0.28845      3.34159         0.000121     -0.002932      0.009267
      4.98307      1.87310      6.45833        -0.197443     -0.132791      0.015379
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30104344 eV

  ML energy  without entropy=     -320.30104344  ML energy(sigma->0) =     -320.30104344

      MLFF:  cpu time      0.0201: real time      0.0231
     LOOP+:  cpu time      0.0201: real time      0.0231
 Finite differences progress:
  Degree of freedom:  88/126
  Displacement:        2/  2
  Total:             176/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


 Subroutine INISYM returns: Found  1 space group operations
 (whereof  1 operations are pure point group operations),
 and found     1 'primitive' translations

 
 KPOINTS: auto k-points                           

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    1    1    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.51671   -14.16978   -11.89348    -0.23129    -0.29999     0.03361
  in kB     -26.91621   -28.21668   -23.68383    -0.46058    -0.59738     0.06693
  external pressure =      -26.27 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.27 kB
  Total+kin.   -26.916     -28.217     -23.684      -0.461      -0.597       0.067
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925         0.063004      0.038081     -0.001800
     -4.36816      2.20643      9.09076        -0.000010      0.000150      0.000080
      0.76779     -1.50740      4.81293        -0.000806     -0.002117      0.001127
     -0.18013     -1.04183      5.12405        -0.000012      0.000129     -0.000264
      0.70327     -1.92676      3.79911         0.000794      0.000494      0.000205
      1.07692     -2.29111      5.51633         0.000105      0.000364     -0.001117
     -1.09942      5.14300      4.81561        -0.000081      0.000376      0.000574
     -4.19884     -3.35588      7.81085         0.001346      0.001015      0.000421
     -3.33679     -0.84261      7.91664         0.000298      0.000682      0.000176
     -1.68333      0.12372      9.79044        -0.000008      0.000262     -0.000479
     -1.72128      1.34011      2.46286         0.009546     -0.003592      0.003852
     -1.65897      1.06724      7.30586        -0.000226     -0.000494      0.000355
     -0.88638      1.80959      4.88979         0.000334      0.000075      0.001427
     -0.79453      3.51148      6.92430        -0.000283      0.000306      0.000276
     -0.74456     -1.38999      7.80050         0.002168      0.000099     -0.001122
     -0.51108     -1.06699     11.91221        -0.002579      0.003271     -0.000255
     -4.57496      1.42801      9.90761         0.000163      0.000358      0.000726
      0.76767     -3.51115      7.72611         0.000860      0.004050     -0.002618
      0.88689      5.51608      6.58286        -0.000817      0.000164     -0.000018
      0.83902      1.15139      2.95212         0.002484     -0.001236      0.001543
      0.90569     -1.86683      9.83541         0.000886      0.003018     -0.006658
      0.94654      1.48419      6.78482         0.000139     -0.004415     -0.000701
      1.57805     -4.92788      9.81838         0.009249     -0.000183     -0.013995
      1.91911     -1.13624      7.52886         0.013567      0.010638     -0.007017
      1.82281     -0.45849      4.84301         0.007242      0.002761      0.007426
     -2.11212      1.00404     12.23492        -0.000047     -0.000716     -0.001848
     -5.83500     -1.31837      7.22510         0.003417      0.004003      0.000649
     -1.66085      5.96682      7.20229        -0.000359      0.000306      0.001248
      3.42798      1.19584      3.55220        -0.002300     -0.002847     -0.000132
      3.75571      0.87751      6.55913        -0.255065     -0.213966      0.016587
      4.56770      3.37787      6.98254         0.013467      0.035326      0.001615
     -4.60531     -1.81757      8.16265        -0.002507     -0.001290     -0.001513
     -1.84811     -0.26502      8.21164        -0.000848      0.000113      0.000487
     -1.84404     -0.32870     11.34848         0.002022     -0.001479      0.000877
     -0.64080      5.02025      6.36263         0.000350     -0.001079     -0.000890
     -0.55494      1.95308      6.48741         0.000115      0.000265     -0.000495
     -0.51264      1.97708      3.32242        -0.005400     -0.000687     -0.003747
      0.73895     -1.95291      8.22894        -0.006354     -0.005643      0.006790
      0.77401     -1.94861     11.43914        -0.000292     -0.017240      0.006082
      0.93668     -5.00445      8.33226         0.004778      0.001465      0.009630
      2.12959      0.28845      3.34159         0.000172      0.003169     -0.005154
      4.98307      1.87310      6.45833         0.141488      0.146044     -0.012329
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30232600 eV

  ML energy  without entropy=     -320.30232600  ML energy(sigma->0) =     -320.30232600

      MLFF:  cpu time      0.0196: real time      0.0310
     LOOP+:  cpu time      0.0196: real time      0.0310
 Finite differences progress:
  Degree of freedom:  89/126
  Displacement:        1/  2
  Total:             177/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


 Subroutine INISYM returns: Found  1 space group operations
 (whereof  1 operations are pure point group operations),
 and found     1 'primitive' translations

 
 KPOINTS: auto k-points                           

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    1    1    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.69932   -14.48403   -11.90447    -0.47933    -0.28991     0.09478
  in kB     -27.27985   -28.84246   -23.70571    -0.95450    -0.57730     0.18874
  external pressure =      -26.61 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.61 kB
  Total+kin.   -27.280     -28.842     -23.706      -0.955      -0.577       0.189
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925        -0.063847     -0.037246      0.001527
     -4.36816      2.20643      9.09076         0.000140      0.000151      0.000291
      0.76779     -1.50740      4.81293         0.001455      0.001823     -0.001047
     -0.18013     -1.04183      5.12405         0.000161     -0.000246      0.000277
      0.70327     -1.92676      3.79911        -0.000629     -0.000582     -0.000189
      1.07692     -2.29111      5.51633         0.000103     -0.000402      0.001153
     -1.09942      5.14300      4.81561        -0.000405     -0.000467     -0.000681
     -4.19884     -3.35588      7.81085        -0.001088     -0.000825     -0.000341
     -3.33679     -0.84261      7.91664        -0.000707     -0.000118      0.000090
     -1.68333      0.12372      9.79044         0.000223     -0.000316      0.000466
     -1.72128      1.34011      2.46286        -0.009296      0.003615     -0.004152
     -1.65897      1.06724      7.30586         0.000938      0.000155     -0.000383
     -0.88638      1.80959      4.88979        -0.000892      0.000374     -0.001517
     -0.79453      3.51148      6.92430        -0.000065     -0.000218     -0.000226
     -0.74456     -1.38999      7.80050        -0.002879     -0.000966      0.001246
     -0.51108     -1.06699     11.91221         0.002395     -0.003635      0.000309
     -4.57496      1.42801      9.90761         0.000264      0.000747      0.000534
      0.76767     -3.51115      7.72611        -0.000298     -0.004163      0.002347
      0.88689      5.51608      6.58286         0.000687     -0.000390     -0.000447
      0.83902      1.15139      2.95212        -0.002446      0.001325     -0.000824
      0.90569     -1.86683      9.83541        -0.001251     -0.003398      0.006593
      0.94654      1.48419      6.78482         0.000238      0.005086     -0.000307
      1.57805     -4.92788      9.81838        -0.009174      0.000063      0.014091
      1.91911     -1.13624      7.52886        -0.014540     -0.010078      0.007215
      1.82281     -0.45849      4.84301        -0.006749     -0.002941     -0.007447
     -2.11212      1.00404     12.23492         0.000021      0.000366      0.001925
     -5.83500     -1.31837      7.22510        -0.003487     -0.004142     -0.000899
     -1.66085      5.96682      7.20229         0.000374      0.000030     -0.001401
      3.42798      1.19584      3.55220         0.002310      0.003134      0.000218
      3.75571      0.85751      6.55913         0.249583      0.209828     -0.015871
      4.56770      3.37787      6.98254        -0.013152     -0.035201     -0.001469
     -4.60531     -1.81757      8.16265         0.002170      0.001528      0.001441
     -1.84811     -0.26502      8.21164         0.000741     -0.000428     -0.000401
     -1.84404     -0.32870     11.34848        -0.002082      0.001030     -0.001017
     -0.64080      5.02025      6.36263        -0.000791      0.001124      0.000654
     -0.55494      1.95308      6.48741        -0.000113      0.000093      0.000097
     -0.51264      1.97708      3.32242         0.005498      0.001099      0.003934
      0.73895     -1.95291      8.22894         0.005667      0.005355     -0.006884
      0.77401     -1.94861     11.43914         0.000032      0.016641     -0.006170
      0.93668     -5.00445      8.33226        -0.004527     -0.001548     -0.009792
      2.12959      0.28845      3.34159         0.000050     -0.003001      0.005329
      4.98307      1.87310      6.45833        -0.134632     -0.143259      0.011726
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30234202 eV

  ML energy  without entropy=     -320.30234202  ML energy(sigma->0) =     -320.30234202

      MLFF:  cpu time      0.0197: real time      0.0249
     LOOP+:  cpu time      0.0197: real time      0.0249
 Finite differences progress:
  Degree of freedom:  89/126
  Displacement:        2/  2
  Total:             178/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


 Subroutine INISYM returns: Found  1 space group operations
 (whereof  1 operations are pure point group operations),
 and found     1 'primitive' translations

 
 KPOINTS: auto k-points                           

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    1    1    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.61432   -14.32368   -11.92489    -0.37365    -0.27450     0.09080
  in kB     -27.11058   -28.52315   -23.74638    -0.74406    -0.54662     0.18080
  external pressure =      -26.46 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.46 kB
  Total+kin.   -27.111     -28.523     -23.746      -0.744      -0.547       0.181
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925        -0.002218      0.000022      0.014282
     -4.36816      2.20643      9.09076         0.000020      0.000088      0.000107
      0.76779     -1.50740      4.81293        -0.001218     -0.001988      0.001584
     -0.18013     -1.04183      5.12405         0.000458      0.000125     -0.000393
      0.70327     -1.92676      3.79911         0.000453      0.000415     -0.000076
      1.07692     -2.29111      5.51633         0.000572      0.000406      0.000046
     -1.09942      5.14300      4.81561        -0.000138      0.000414      0.000672
     -4.19884     -3.35588      7.81085         0.001540      0.001177      0.000301
     -3.33679     -0.84261      7.91664        -0.000137      0.000327      0.000324
     -1.68333      0.12372      9.79044        -0.000285      0.000087      0.000590
     -1.72128      1.34011      2.46286         0.013336      0.003862     -0.001757
     -1.65897      1.06724      7.30586        -0.000253     -0.000057      0.000351
     -0.88638      1.80959      4.88979         0.000157      0.000261      0.000272
     -0.79453      3.51148      6.92430        -0.000414      0.001076      0.000427
     -0.74456     -1.38999      7.80050        -0.001731     -0.001537      0.000535
     -0.51108     -1.06699     11.91221        -0.000929      0.000553      0.000285
     -4.57496      1.42801      9.90761         0.000240      0.000377      0.001303
      0.76767     -3.51115      7.72611        -0.000050     -0.004575      0.001680
      0.88689      5.51608      6.58286        -0.000486      0.000501      0.000380
      0.83902      1.15139      2.95212         0.003524     -0.001170      0.001147
      0.90569     -1.86683      9.83541        -0.000516     -0.000984      0.000025
      0.94654      1.48419      6.78482        -0.002782      0.000977     -0.004209
      1.57805     -4.92788      9.81838        -0.014341     -0.010818      0.009998
      1.91911     -1.13624      7.52886        -0.006538     -0.005789     -0.000183
      1.82281     -0.45849      4.84301         0.006120      0.004372     -0.000241
     -2.11212      1.00404     12.23492        -0.001288      0.001350      0.002788
     -5.83500     -1.31837      7.22510         0.000379      0.000552      0.000204
     -1.66085      5.96682      7.20229        -0.000099      0.001241      0.001227
      3.42798      1.19584      3.55220         0.001547      0.000162      0.008166
      3.75571      0.86751      6.56913         0.024309      0.016332     -0.044290
      4.56770      3.37787      6.98254         0.002266      0.007461     -0.005835
     -4.60531     -1.81757      8.16265        -0.000505     -0.000638     -0.000473
     -1.84811     -0.26502      8.21164         0.000265     -0.000042     -0.000308
     -1.84404     -0.32870     11.34848         0.001369     -0.002113     -0.001901
     -0.64080      5.02025      6.36263         0.000663     -0.001909     -0.001808
     -0.55494      1.95308      6.48741         0.001217     -0.000621     -0.000600
     -0.51264      1.97708      3.32242        -0.005913     -0.000343     -0.002547
      0.73895     -1.95291      8.22894         0.002636      0.005037     -0.001562
      0.77401     -1.94861     11.43914         0.000247     -0.001555      0.000301
      0.93668     -5.00445      8.33226         0.000656      0.002574     -0.011719
      2.12959      0.28845      3.34159        -0.005382     -0.001700     -0.004135
      4.98307      1.87310      6.45833        -0.016752     -0.013909      0.035042
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30317277 eV

  ML energy  without entropy=     -320.30317277  ML energy(sigma->0) =     -320.30317277

      MLFF:  cpu time      0.0199: real time      0.0296
     LOOP+:  cpu time      0.0199: real time      0.0296
 Finite differences progress:
  Degree of freedom:  90/126
  Displacement:        1/  2
  Total:             179/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


 Subroutine INISYM returns: Found  1 space group operations
 (whereof  1 operations are pure point group operations),
 and found     1 'primitive' translations

 
 KPOINTS: auto k-points                           

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    1    1    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.61414   -14.33050   -11.87343    -0.34195    -0.31499     0.03888
  in kB     -27.11022   -28.53674   -23.64390    -0.68093    -0.62726     0.07742
  external pressure =      -26.43 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.43 kB
  Total+kin.   -27.110     -28.537     -23.644      -0.681      -0.627       0.077
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925         0.003311      0.000795     -0.014532
     -4.36816      2.20643      9.09076         0.000111      0.000211      0.000264
      0.76779     -1.50740      4.81293         0.001879      0.001692     -0.001502
     -0.18013     -1.04183      5.12405        -0.000307     -0.000247      0.000400
      0.70327     -1.92676      3.79911        -0.000280     -0.000495      0.000074
      1.07692     -2.29111      5.51633        -0.000375     -0.000455     -0.000019
     -1.09942      5.14300      4.81561        -0.000350     -0.000504     -0.000784
     -4.19884     -3.35588      7.81085        -0.001305     -0.000984     -0.000232
     -3.33679     -0.84261      7.91664        -0.000276      0.000235     -0.000059
     -1.68333      0.12372      9.79044         0.000507     -0.000149     -0.000597
     -1.72128      1.34011      2.46286        -0.012955     -0.003812      0.001479
     -1.65897      1.06724      7.30586         0.000956     -0.000289     -0.000374
     -0.88638      1.80959      4.88979        -0.000727      0.000192     -0.000373
     -0.79453      3.51148      6.92430         0.000053     -0.000979     -0.000373
     -0.74456     -1.38999      7.80050         0.001043      0.000657     -0.000402
     -0.51108     -1.06699     11.91221         0.000761     -0.000934     -0.000229
     -4.57496      1.42801      9.90761         0.000190      0.000728     -0.000041
      0.76767     -3.51115      7.72611         0.000627      0.004491     -0.001973
      0.88689      5.51608      6.58286         0.000350     -0.000706     -0.000836
      0.83902      1.15139      2.95212        -0.003517      0.001261     -0.000448
      0.90569     -1.86683      9.83541         0.000152      0.000573     -0.000074
      0.94654      1.48419      6.78482         0.003107     -0.000300      0.003196
      1.57805     -4.92788      9.81838         0.014586      0.010862     -0.010016
      1.91911     -1.13624      7.52886         0.005660      0.006356      0.000305
      1.82281     -0.45849      4.84301        -0.005629     -0.004638      0.000246
     -2.11212      1.00404     12.23492         0.001295     -0.001697     -0.002728
     -5.83500     -1.31837      7.22510        -0.000469     -0.000716     -0.000464
     -1.66085      5.96682      7.20229         0.000108     -0.000930     -0.001397
      3.42798      1.19584      3.55220        -0.001560      0.000109     -0.008274
      3.75571      0.86751      6.54913        -0.023908     -0.016120      0.044401
      4.56770      3.37787      6.98254        -0.002260     -0.007807      0.005905
     -4.60531     -1.81757      8.16265         0.000206      0.000872      0.000424
     -1.84811     -0.26502      8.21164        -0.000382     -0.000269      0.000393
     -1.84404     -0.32870     11.34848        -0.001466      0.001676      0.001756
     -0.64080      5.02025      6.36263        -0.001102      0.001962      0.001579
     -0.55494      1.95308      6.48741        -0.001189      0.000972      0.000198
     -0.51264      1.97708      3.32242         0.006028      0.000742      0.002742
      0.73895     -1.95291      8.22894        -0.003328     -0.005315      0.001463
      0.77401     -1.94861     11.43914        -0.000521      0.001106     -0.000439
      0.93668     -5.00445      8.33226        -0.000515     -0.002706      0.011582
      2.12959      0.28845      3.34159         0.005690      0.001939      0.004373
      4.98307      1.87310      6.45833         0.015802      0.012621     -0.034615
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30317096 eV

  ML energy  without entropy=     -320.30317096  ML energy(sigma->0) =     -320.30317096

      MLFF:  cpu time      0.0245: real time      0.0303
     LOOP+:  cpu time      0.0245: real time      0.0303
 Finite differences progress:
  Degree of freedom:  90/126
  Displacement:        2/  2
  Total:             180/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


 Subroutine INISYM returns: Found  1 space group operations
 (whereof  1 operations are pure point group operations),
 and found     1 'primitive' translations

 
 KPOINTS: auto k-points                           

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    1    1    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.57057   -14.20739   -11.86985    -0.37432    -0.27884     0.04200
  in kB     -27.02347   -28.29158   -23.63677    -0.74540    -0.55526     0.08364
  external pressure =      -26.32 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.32 kB
  Total+kin.   -27.023     -28.292     -23.637      -0.745      -0.555       0.084
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925        -0.003567     -0.002641     -0.000581
     -4.36816      2.20643      9.09076         0.000097     -0.000014      0.000169
      0.76779     -1.50740      4.81293        -0.000444     -0.000751     -0.000521
     -0.18013     -1.04183      5.12405         0.000172     -0.000034      0.000351
      0.70327     -1.92676      3.79911         0.000117     -0.000185      0.000081
      1.07692     -2.29111      5.51633         0.000159      0.000276      0.000141
     -1.09942      5.14300      4.81561         0.000215      0.000314      0.003520
     -4.19884     -3.35588      7.81085         0.004560      0.000459      0.001827
     -3.33679     -0.84261      7.91664         0.003237      0.001541      0.001235
     -1.68333      0.12372      9.79044         0.001100     -0.000905      0.002221
     -1.72128      1.34011      2.46286         0.008616     -0.015446      0.004151
     -1.65897      1.06724      7.30586         0.000959     -0.000195      0.000349
     -0.88638      1.80959      4.88979         0.000326     -0.000155      0.003943
     -0.79453      3.51148      6.92430         0.000639      0.000065      0.000910
     -0.74456     -1.38999      7.80050        -0.000199     -0.000325      0.000028
     -0.51108     -1.06699     11.91221         0.003447     -0.016578      0.001354
     -4.57496      1.42801      9.90761         0.000372      0.000788      0.000719
      0.76767     -3.51115      7.72611        -0.000313      0.000534     -0.000795
      0.88689      5.51608      6.58286         0.002485     -0.000320      0.000361
      0.83902      1.15139      2.95212         0.003892     -0.001200      0.001257
      0.90569     -1.86683      9.83541        -0.007193      0.000481     -0.001591
      0.94654      1.48419      6.78482         0.002060      0.000855      0.000297
      1.57805     -4.92788      9.81838        -0.004669     -0.005785     -0.010496
      1.91911     -1.13624      7.52886         0.000342      0.001343     -0.000268
      1.82281     -0.45849      4.84301         0.001282      0.000229      0.000515
     -2.11212      1.00404     12.23492         0.001689     -0.002970     -0.002276
     -5.83500     -1.31837      7.22510         0.003865      0.014342      0.002886
     -1.66085      5.96682      7.20229         0.000645      0.000067      0.000257
      3.42798      1.19584      3.55220        -0.001059     -0.000332     -0.000167
      3.75571      0.86751      6.55913        -0.002104      0.013121      0.002376
      4.57770      3.37787      6.98254        -0.071190      0.029410      0.026971
     -4.60531     -1.81757      8.16265        -0.007034     -0.001144     -0.006825
     -1.84811     -0.26502      8.21164        -0.002156     -0.000948     -0.001600
     -1.84404     -0.32870     11.34848        -0.007477      0.004567     -0.002681
     -0.64080      5.02025      6.36263        -0.002335     -0.000092     -0.002697
     -0.55494      1.95308      6.48741        -0.002122      0.000233     -0.002777
     -0.51264      1.97708      3.32242        -0.008819      0.000103     -0.007670
      0.73895     -1.95291      8.22894        -0.000384     -0.000374      0.000817
      0.77401     -1.94861     11.43914         0.035279      0.024009     -0.005873
      0.93668     -5.00445      8.33226         0.003126      0.000266      0.004586
      2.12959      0.28845      3.34159        -0.001786      0.001371     -0.001108
      4.98307      1.87310      6.45833         0.044174     -0.043984     -0.013393
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30303694 eV

  ML energy  without entropy=     -320.30303694  ML energy(sigma->0) =     -320.30303694

      MLFF:  cpu time      0.0316: real time      0.0527
     LOOP+:  cpu time      0.0316: real time      0.0527
 Finite differences progress:
  Degree of freedom:  91/126
  Displacement:        1/  2
  Total:             181/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


 Subroutine INISYM returns: Found  1 space group operations
 (whereof  1 operations are pure point group operations),
 and found     1 'primitive' translations

 
 KPOINTS: auto k-points                           

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    1    1    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.65648   -14.44617   -11.92786    -0.33935    -0.31021     0.08802
  in kB     -27.19454   -28.76707   -23.75229    -0.67575    -0.61773     0.17527
  external pressure =      -26.57 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.57 kB
  Total+kin.   -27.195     -28.767     -23.752      -0.676      -0.618       0.175
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925         0.003557      0.003071      0.000382
     -4.36816      2.20643      9.09076         0.000036      0.000321      0.000204
      0.76779     -1.50740      4.81293         0.001098      0.000451      0.000575
     -0.18013     -1.04183      5.12405        -0.000019     -0.000084     -0.000334
      0.70327     -1.92676      3.79911         0.000050      0.000093     -0.000074
      1.07692     -2.29111      5.51633         0.000039     -0.000325     -0.000113
     -1.09942      5.14300      4.81561        -0.000711     -0.000401     -0.003652
     -4.19884     -3.35588      7.81085        -0.004270     -0.000248     -0.001733
     -3.33679     -0.84261      7.91664        -0.003677     -0.000985     -0.000975
     -1.68333      0.12372      9.79044        -0.000867      0.000835     -0.002216
     -1.72128      1.34011      2.46286        -0.008217      0.015285     -0.004332
     -1.65897      1.06724      7.30586        -0.000277     -0.000168     -0.000384
     -0.88638      1.80959      4.88979        -0.000902      0.000605     -0.004053
     -0.79453      3.51148      6.92430        -0.001008      0.000044     -0.000873
     -0.74456     -1.38999      7.80050        -0.000495     -0.000556      0.000113
     -0.51108     -1.06699     11.91221        -0.003605      0.016308     -0.001263
     -4.57496      1.42801      9.90761         0.000054      0.000312      0.000538
      0.76767     -3.51115      7.72611         0.000873     -0.000627      0.000530
      0.88689      5.51608      6.58286        -0.002603      0.000110     -0.000826
      0.83902      1.15139      2.95212        -0.003870      0.001293     -0.000550
      0.90569     -1.86683      9.83541         0.006838     -0.000911      0.001611
      0.94654      1.48419      6.78482        -0.001733     -0.000185     -0.001317
      1.57805     -4.92788      9.81838         0.004697      0.005715      0.010473
      1.91911     -1.13624      7.52886        -0.001197     -0.000734      0.000415
      1.82281     -0.45849      4.84301        -0.000731     -0.000451     -0.000478
     -2.11212      1.00404     12.23492        -0.001696      0.002597      0.002355
     -5.83500     -1.31837      7.22510        -0.003968     -0.014329     -0.003139
     -1.66085      5.96682      7.20229        -0.000628      0.000267     -0.000420
      3.42798      1.19584      3.55220         0.001069      0.000608      0.000205
      3.75571      0.86751      6.55913         0.002414     -0.013495     -0.002150
      4.55770      3.37787      6.98254         0.072094     -0.028594     -0.027286
     -4.60531     -1.81757      8.16265         0.006813      0.001351      0.006823
     -1.84811     -0.26502      8.21164         0.002048      0.000648      0.001688
     -1.84404     -0.32870     11.34848         0.007338     -0.004989      0.002526
     -0.64080      5.02025      6.36263         0.001912      0.000126      0.002496
     -0.55494      1.95308      6.48741         0.002205      0.000104      0.002421
     -0.51264      1.97708      3.32242         0.008955      0.000313      0.007870
      0.73895     -1.95291      8.22894        -0.000306      0.000071     -0.001017
      0.77401     -1.94861     11.43914        -0.035986     -0.025508      0.006060
      0.93668     -5.00445      8.33226        -0.002918     -0.000370     -0.004744
      2.12959      0.28845      3.34159         0.002034     -0.001183      0.001296
      4.98307      1.87310      6.45833        -0.044440      0.043617      0.013349
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30303379 eV

  ML energy  without entropy=     -320.30303379  ML energy(sigma->0) =     -320.30303379

      MLFF:  cpu time      0.0216: real time      0.0295
     LOOP+:  cpu time      0.0216: real time      0.0295
 Finite differences progress:
  Degree of freedom:  91/126
  Displacement:        2/  2
  Total:             182/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


 Subroutine INISYM returns: Found  1 space group operations
 (whereof  1 operations are pure point group operations),
 and found     1 'primitive' translations

 
 KPOINTS: auto k-points                           

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    1    1    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.62322   -14.22802   -11.89428    -0.18878    -0.52064     0.07631
  in kB     -27.12832   -28.33266   -23.68542    -0.37592    -1.03677     0.15195
  external pressure =      -26.38 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.38 kB
  Total+kin.   -27.128     -28.333     -23.685      -0.376      -1.037       0.152
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925        -0.017797     -0.006404      0.000591
     -4.36816      2.20643      9.09076         0.000123     -0.000250     -0.000009
      0.76779     -1.50740      4.81293        -0.000600     -0.001764     -0.000335
     -0.18013     -1.04183      5.12405         0.000104      0.000117     -0.000010
      0.70327     -1.92676      3.79911        -0.000077      0.000124      0.000089
      1.07692     -2.29111      5.51633         0.000165      0.000186      0.000231
     -1.09942      5.14300      4.81561         0.000740     -0.000821      0.004518
     -4.19884     -3.35588      7.81085         0.001048     -0.006350      0.000411
     -3.33679     -0.84261      7.91664         0.004670      0.001323      0.001046
     -1.68333      0.12372      9.79044        -0.002409      0.002643     -0.004438
     -1.72128      1.34011      2.46286        -0.029560      0.017684     -0.009708
     -1.65897      1.06724      7.30586         0.000648      0.000469     -0.000856
     -0.88638      1.80959      4.88979        -0.001088     -0.000845     -0.004149
     -0.79453      3.51148      6.92430        -0.000159     -0.000673      0.000039
     -0.74456     -1.38999      7.80050        -0.002006      0.000343     -0.003044
     -0.51108     -1.06699     11.91221        -0.022768      0.030744     -0.003967
     -4.57496      1.42801      9.90761         0.000065      0.001004      0.000908
      0.76767     -3.51115      7.72611         0.000869     -0.004607     -0.000107
      0.88689      5.51608      6.58286        -0.005359     -0.001157     -0.000179
      0.83902      1.15139      2.95212        -0.004745      0.000380     -0.000241
      0.90569     -1.86683      9.83541         0.002359      0.009754     -0.031972
      0.94654      1.48419      6.78482         0.003948     -0.000601     -0.001059
      1.57805     -4.92788      9.81838        -0.006670      0.005605      0.025921
      1.91911     -1.13624      7.52886         0.004135      0.004394     -0.005028
      1.82281     -0.45849      4.84301         0.003074      0.002275      0.001656
     -2.11212      1.00404     12.23492        -0.004785      0.006265      0.005032
     -5.83500     -1.31837      7.22510         0.027946      0.020971      0.007912
     -1.66085      5.96682      7.20229        -0.000401      0.000823      0.000836
      3.42798      1.19584      3.55220         0.001755      0.001057      0.002257
      3.75571      0.86751      6.55913         0.019236      0.034810      0.007697
      4.56770      3.38787      6.98254         0.026158     -0.534352      0.006342
     -4.60531     -1.81757      8.16265        -0.017326      0.008049     -0.012972
     -1.84811     -0.26502      8.21164         0.000066     -0.001927      0.002599
     -1.84404     -0.32870     11.34848         0.019647     -0.009639      0.005274
     -0.64080      5.02025      6.36263         0.001500      0.000819     -0.002100
     -0.55494      1.95308      6.48741        -0.001337      0.000857      0.001485
     -0.51264      1.97708      3.32242         0.015928      0.009869      0.011973
      0.73895     -1.95291      8.22894         0.000024      0.002932      0.016501
      0.77401     -1.94861     11.43914         0.024308      0.229082     -0.054628
      0.93668     -5.00445      8.33226        -0.003679      0.000846     -0.015789
      2.12959      0.28845      3.34159         0.000126     -0.001513     -0.001745
      4.98307      1.87310      6.45833        -0.037875      0.177481      0.049020
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30072364 eV

  ML energy  without entropy=     -320.30072364  ML energy(sigma->0) =     -320.30072364

      MLFF:  cpu time      0.0196: real time      0.0249
     LOOP+:  cpu time      0.0196: real time      0.0249
 Finite differences progress:
  Degree of freedom:  92/126
  Displacement:        1/  2
  Total:             183/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


 Subroutine INISYM returns: Found  1 space group operations
 (whereof  1 operations are pure point group operations),
 and found     1 'primitive' translations

 
 KPOINTS: auto k-points                           

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    1    1    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.59932   -14.39248   -11.89876    -0.52718    -0.06922     0.05024
  in kB     -27.08071   -28.66015   -23.69434    -1.04978    -0.13784     0.10004
  external pressure =      -26.48 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.48 kB
  Total+kin.   -27.081     -28.660     -23.694      -1.050      -0.138       0.100
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925         0.017902      0.006813     -0.000808
     -4.36816      2.20643      9.09076         0.000008      0.000554      0.000376
      0.76779     -1.50740      4.81293         0.001258      0.001473      0.000394
     -0.18013     -1.04183      5.12405         0.000051     -0.000238      0.000026
      0.70327     -1.92676      3.79911         0.000242     -0.000216     -0.000082
      1.07692     -2.29111      5.51633         0.000035     -0.000229     -0.000202
     -1.09942      5.14300      4.81561        -0.001231      0.000718     -0.004639
     -4.19884     -3.35588      7.81085        -0.000834      0.006553     -0.000341
     -3.33679     -0.84261      7.91664        -0.005093     -0.000774     -0.000784
     -1.68333      0.12372      9.79044         0.002597     -0.002687      0.004397
     -1.72128      1.34011      2.46286         0.030247     -0.017721      0.009602
     -1.65897      1.06724      7.30586         0.000036     -0.000830      0.000826
     -0.88638      1.80959      4.88979         0.000506      0.001311      0.004043
     -0.79453      3.51148      6.92430        -0.000202      0.000783      0.000014
     -0.74456     -1.38999      7.80050         0.001297     -0.001226      0.003176
     -0.51108     -1.06699     11.91221         0.022257     -0.030676      0.004010
     -4.57496      1.42801      9.90761         0.000358      0.000095      0.000353
      0.76767     -3.51115      7.72611        -0.000319      0.004507     -0.000183
      0.88689      5.51608      6.58286         0.005201      0.000922     -0.000286
      0.83902      1.15139      2.95212         0.004790     -0.000281      0.000950
      0.90569     -1.86683      9.83541        -0.002692     -0.010249      0.031758
      0.94654      1.48419      6.78482        -0.003632      0.001301      0.000049
      1.57805     -4.92788      9.81838         0.006731     -0.005541     -0.025972
      1.91911     -1.13624      7.52886        -0.005001     -0.003792      0.005178
      1.82281     -0.45849      4.84301        -0.002543     -0.002505     -0.001634
     -2.11212      1.00404     12.23492         0.004762     -0.006624     -0.004951
     -5.83500     -1.31837      7.22510        -0.027764     -0.021005     -0.008133
     -1.66085      5.96682      7.20229         0.000420     -0.000494     -0.000998
      3.42798      1.19584      3.55220        -0.001750     -0.000761     -0.002225
      3.75571      0.86751      6.55913        -0.019373     -0.035709     -0.007573
      4.56770      3.36787      6.98254        -0.031876      0.531310      0.003195
     -4.60531     -1.81757      8.16265         0.017024     -0.007737      0.012898
     -1.84811     -0.26502      8.21164        -0.000164      0.001623     -0.002494
     -1.84404     -0.32870     11.34848        -0.019629      0.009165     -0.005383
     -0.64080      5.02025      6.36263        -0.001928     -0.000764      0.001880
     -0.55494      1.95308      6.48741         0.001411     -0.000532     -0.001868
     -0.51264      1.97708      3.32242        -0.015829     -0.009547     -0.011818
      0.73895     -1.95291      8.22894        -0.000687     -0.003236     -0.016621
      0.77401     -1.94861     11.43914        -0.022676     -0.214908      0.049967
      0.93668     -5.00445      8.33226         0.003925     -0.000939      0.015716
      2.12959      0.28845      3.34159         0.000114      0.001706      0.001931
      4.98307      1.87310      6.45833         0.042053     -0.189614     -0.053745
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30073560 eV

  ML energy  without entropy=     -320.30073560  ML energy(sigma->0) =     -320.30073560

      MLFF:  cpu time      0.0197: real time      0.0403
     LOOP+:  cpu time      0.0197: real time      0.0403
 Finite differences progress:
  Degree of freedom:  92/126
  Displacement:        2/  2
  Total:             184/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


 Subroutine INISYM returns: Found  1 space group operations
 (whereof  1 operations are pure point group operations),
 and found     1 'primitive' translations

 
 KPOINTS: auto k-points                           

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    1    1    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.62040   -14.51937   -11.99094    -0.34400    -0.28988     0.10455
  in kB     -27.12268   -28.91285   -23.87791    -0.68502    -0.57724     0.20818
  external pressure =      -26.64 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.64 kB
  Total+kin.   -27.123     -28.913     -23.878      -0.685      -0.577       0.208
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925        -0.002240      0.001122     -0.000735
     -4.36816      2.20643      9.09076         0.000135      0.000090      0.000141
      0.76779     -1.50740      4.81293        -0.000066     -0.000336     -0.000558
     -0.18013     -1.04183      5.12405         0.000003     -0.000169      0.000230
      0.70327     -1.92676      3.79911        -0.000024     -0.000074     -0.000054
      1.07692     -2.29111      5.51633         0.000044     -0.000234     -0.000098
     -1.09942      5.14300      4.81561         0.000784      0.000857      0.000684
     -4.19884     -3.35588      7.81085         0.002144      0.000226     -0.000308
     -3.33679     -0.84261      7.91664         0.000960      0.000551      0.000320
     -1.68333      0.12372      9.79044         0.000474     -0.000124     -0.000107
     -1.72128      1.34011      2.46286         0.006308     -0.008073     -0.005166
     -1.65897      1.06724      7.30586         0.000729     -0.000960      0.000690
     -0.88638      1.80959      4.88979         0.000637     -0.000544      0.000740
     -0.79453      3.51148      6.92430         0.000033      0.000075      0.000364
     -0.74456     -1.38999      7.80050         0.002334     -0.001705      0.001924
     -0.51108     -1.06699     11.91221        -0.002605      0.004105     -0.004424
     -4.57496      1.42801      9.90761         0.000263      0.000738      0.000843
      0.76767     -3.51115      7.72611         0.000989     -0.000142      0.002710
      0.88689      5.51608      6.58286         0.000561      0.000552      0.000028
      0.83902      1.15139      2.95212         0.001417     -0.000337      0.000622
      0.90569     -1.86683      9.83541        -0.001867     -0.017612      0.019577
      0.94654      1.48419      6.78482         0.001010     -0.000595     -0.000372
      1.57805     -4.92788      9.81838        -0.005363      0.014584      0.017646
      1.91911     -1.13624      7.52886        -0.001512     -0.001027      0.003162
      1.82281     -0.45849      4.84301         0.001061      0.000347      0.000599
     -2.11212      1.00404     12.23492        -0.000456      0.001724      0.003701
     -5.83500     -1.31837      7.22510         0.005112      0.007488     -0.006179
     -1.66085      5.96682      7.20229         0.000394      0.000824      0.000607
      3.42798      1.19584      3.55220         0.003144      0.001732      0.001660
      3.75571      0.86751      6.55913         0.001020      0.001374     -0.005756
      4.56770      3.37787      6.99254         0.027034      0.001667     -0.100712
     -4.60531     -1.81757      8.16265        -0.003788     -0.002664     -0.000194
     -1.84811     -0.26502      8.21164        -0.002712      0.001407     -0.000645
     -1.84404     -0.32870     11.34848        -0.000176     -0.001692     -0.000931
     -0.64080      5.02025      6.36263        -0.001236     -0.000737     -0.001527
     -0.55494      1.95308      6.48741        -0.000746      0.000886     -0.001475
     -0.51264      1.97708      3.32242        -0.003924      0.002330     -0.000332
      0.73895     -1.95291      8.22894        -0.001992     -0.000032     -0.012775
      0.77401     -1.94861     11.43914        -0.006352     -0.057487      0.048101
      0.93668     -5.00445      8.33226        -0.005546     -0.001349     -0.012034
      2.12959      0.28845      3.34159        -0.002266     -0.000902     -0.000634
      4.98307      1.87310      6.45833        -0.013719      0.054119      0.050671
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30289095 eV

  ML energy  without entropy=     -320.30289095  ML energy(sigma->0) =     -320.30289095

      MLFF:  cpu time      0.0214: real time      0.0219
     LOOP+:  cpu time      0.0214: real time      0.0219
 Finite differences progress:
  Degree of freedom:  93/126
  Displacement:        1/  2
  Total:             185/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


 Subroutine INISYM returns: Found  1 space group operations
 (whereof  1 operations are pure point group operations),
 and found     1 'primitive' translations

 
 KPOINTS: auto k-points                           

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    1    1    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.60495   -14.13194   -11.80866    -0.37022    -0.29958     0.02483
  in kB     -27.09193   -28.14134   -23.51493    -0.73723    -0.59657     0.04945
  external pressure =      -26.25 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.25 kB
  Total+kin.   -27.092     -28.141     -23.515      -0.737      -0.597       0.049
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925         0.002222     -0.000745      0.000555
     -4.36816      2.20643      9.09076        -0.000002      0.000214      0.000232
      0.76779     -1.50740      4.81293         0.000712      0.000025      0.000607
     -0.18013     -1.04183      5.12405         0.000146      0.000048     -0.000219
      0.70327     -1.92676      3.79911         0.000191     -0.000017      0.000063
      1.07692     -2.29111      5.51633         0.000151      0.000185      0.000123
     -1.09942      5.14300      4.81561        -0.001269     -0.000938     -0.000827
     -4.19884     -3.35588      7.81085        -0.001902     -0.000010      0.000351
     -3.33679     -0.84261      7.91664        -0.001398      0.000001     -0.000060
     -1.68333      0.12372      9.79044        -0.000249      0.000049      0.000121
     -1.72128      1.34011      2.46286        -0.005984      0.008160      0.004870
     -1.65897      1.06724      7.30586        -0.000044      0.000599     -0.000720
     -0.88638      1.80959      4.88979        -0.001206      0.000991     -0.000857
     -0.79453      3.51148      6.92430        -0.000387      0.000037     -0.000310
     -0.74456     -1.38999      7.80050        -0.003032      0.000833     -0.001788
     -0.51108     -1.06699     11.91221         0.002456     -0.004507      0.004477
     -4.57496      1.42801      9.90761         0.000162      0.000363      0.000411
      0.76767     -3.51115      7.72611        -0.000439      0.000052     -0.003006
      0.88689      5.51608      6.58286        -0.000664     -0.000777     -0.000495
      0.83902      1.15139      2.95212        -0.001389      0.000433      0.000085
      0.90569     -1.86683      9.83541         0.001559      0.017513     -0.019836
      0.94654      1.48419      6.78482        -0.000666      0.001275     -0.000648
      1.57805     -4.92788      9.81838         0.005574     -0.014876     -0.017834
      1.91911     -1.13624      7.52886         0.000656      0.001659     -0.003037
      1.82281     -0.45849      4.84301        -0.000506     -0.000559     -0.000561
     -2.11212      1.00404     12.23492         0.000454     -0.002117     -0.003636
     -5.83500     -1.31837      7.22510        -0.005238     -0.007685      0.005832
     -1.66085      5.96682      7.20229        -0.000371     -0.000494     -0.000769
      3.42798      1.19584      3.55220        -0.003152     -0.001458     -0.001628
      3.75571      0.86751      6.55913        -0.000758     -0.001711      0.005983
      4.56770      3.37787      6.97254        -0.027225     -0.001479      0.099928
     -4.60531     -1.81757      8.16265         0.003549      0.002858      0.000236
     -1.84811     -0.26502      8.21164         0.002618     -0.001709      0.000716
     -1.84404     -0.32870     11.34848        -0.000011      0.001335      0.000769
     -0.64080      5.02025      6.36263         0.000767      0.000774      0.001304
     -0.55494      1.95308      6.48741         0.000792     -0.000549      0.001090
     -0.51264      1.97708      3.32242         0.004063     -0.001906      0.000589
      0.73895     -1.95291      8.22894         0.001327     -0.000285      0.012653
      0.77401     -1.94861     11.43914         0.006031      0.057113     -0.047402
      0.93668     -5.00445      8.33226         0.005792      0.001266      0.011941
      2.12959      0.28845      3.34159         0.002519      0.001091      0.000809
      4.98307      1.87310      6.45833         0.014152     -0.055052     -0.050114
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30289295 eV

  ML energy  without entropy=     -320.30289295  ML energy(sigma->0) =     -320.30289295

      MLFF:  cpu time      0.0197: real time      0.0349
     LOOP+:  cpu time      0.0197: real time      0.0349
 Finite differences progress:
  Degree of freedom:  93/126
  Displacement:        2/  2
  Total:             186/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


 Subroutine INISYM returns: Found  1 space group operations
 (whereof  1 operations are pure point group operations),
 and found     1 'primitive' translations

 
 KPOINTS: auto k-points                           

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    1    1    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.58144   -14.14380   -12.09393    -0.13395    -0.27617    -0.10662
  in kB     -27.04511   -28.16496   -24.08299    -0.26675    -0.54995    -0.21232
  external pressure =      -26.43 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.43 kB
  Total+kin.   -27.045     -28.165     -24.083      -0.267      -0.550      -0.212
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925         0.001154      0.000080      0.000150
     -4.36816      2.20643      9.09076        -0.001350      0.000738      0.000271
      0.76779     -1.50740      4.81293         0.000994     -0.000179     -0.000673
     -0.18013     -1.04183      5.12405         0.000220      0.000142      0.000280
      0.70327     -1.92676      3.79911         0.000064     -0.000022     -0.000070
      1.07692     -2.29111      5.51633         0.000102     -0.000087      0.000083
     -1.09942      5.14300      4.81561         0.050047     -0.003471     -0.058077
     -4.19884     -3.35588      7.81085         0.045512     -0.048706     -0.011438
     -3.33679     -0.84261      7.91664         0.168674      0.108390     -0.029914
     -1.68333      0.12372      9.79044        -0.009596     -0.004066     -0.016739
     -1.72128      1.34011      2.46286         0.006112      0.003328      0.002141
     -1.65897      1.06724      7.30586        -0.009902     -0.013852      0.006066
     -0.88638      1.80959      4.88979         0.001172      0.001185     -0.002009
     -0.79453      3.51148      6.92430         0.000315     -0.005798      0.004226
     -0.74456     -1.38999      7.80050        -0.019433      0.004081     -0.001123
     -0.51108     -1.06699     11.91221        -0.017260      0.005072     -0.005141
     -4.57496      1.42801      9.90761         0.001516     -0.000045      0.000123
      0.76767     -3.51115      7.72611        -0.001971      0.000947     -0.002120
      0.88689      5.51608      6.58286         0.004693      0.001446      0.000517
      0.83902      1.15139      2.95212        -0.001917      0.003025      0.000683
      0.90569     -1.86683      9.83541        -0.008851     -0.001498     -0.019487
      0.94654      1.48419      6.78482        -0.002201     -0.000579     -0.000292
      1.57805     -4.92788      9.81838         0.000521     -0.002031     -0.002304
      1.91911     -1.13624      7.52886        -0.002640      0.000762     -0.001603
      1.82281     -0.45849      4.84301        -0.000087      0.000422      0.000023
     -2.11212      1.00404     12.23492        -0.001608      0.000654     -0.001579
     -5.83500     -1.31837      7.22510         0.150794     -0.053084      0.092852
     -1.66085      5.96682      7.20229        -0.001151      0.002718      0.004362
      3.42798      1.19584      3.55220        -0.000576      0.000867      0.000206
      3.75571      0.86751      6.55913        -0.001098     -0.002492     -0.000246
      4.56770      3.37787      6.98254        -0.006906     -0.017238     -0.003624
     -4.59531     -1.81757      8.16265        -0.473053     -0.019724     -0.013218
     -1.84811     -0.26502      8.21164         0.058347      0.030438      0.007240
     -1.84404     -0.32870     11.34848         0.010019     -0.006433      0.014063
     -0.64080      5.02025      6.36263        -0.007033      0.000504     -0.010464
     -0.55494      1.95308      6.48741         0.005447      0.008997     -0.004738
     -0.51264      1.97708      3.32242        -0.004416     -0.011712      0.003057
      0.73895     -1.95291      8.22894         0.011123     -0.004212      0.012100
      0.77401     -1.94861     11.43914         0.054291      0.012868      0.033964
      0.93668     -5.00445      8.33226         0.001300     -0.000256      0.001735
      2.12959      0.28845      3.34159         0.002149     -0.003325     -0.001257
      4.98307      1.87310      6.45833        -0.003517      0.012148      0.001973
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30102884 eV

  ML energy  without entropy=     -320.30102884  ML energy(sigma->0) =     -320.30102884

      MLFF:  cpu time      0.0214: real time      0.0218
     LOOP+:  cpu time      0.0214: real time      0.0218
 Finite differences progress:
  Degree of freedom:  94/126
  Displacement:        1/  2
  Total:             187/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


 Subroutine INISYM returns: Found  1 space group operations
 (whereof  1 operations are pure point group operations),
 and found     1 'primitive' translations

 
 KPOINTS: auto k-points                           

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    1    1    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.63644   -14.50123   -11.69765    -0.57404    -0.31851     0.24132
  in kB     -27.15463   -28.87671   -23.29387    -1.14310    -0.63426     0.48054
  external pressure =      -26.44 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.44 kB
  Total+kin.   -27.155     -28.877     -23.294      -1.143      -0.634       0.481
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925        -0.001083      0.000348     -0.000359
     -4.36816      2.20643      9.09076         0.001482     -0.000432      0.000103
      0.76779     -1.50740      4.81293        -0.000334     -0.000123      0.000715
     -0.18013     -1.04183      5.12405        -0.000069     -0.000264     -0.000263
      0.70327     -1.92676      3.79911         0.000104     -0.000069      0.000080
      1.07692     -2.29111      5.51633         0.000090      0.000039     -0.000057
     -1.09942      5.14300      4.81561        -0.049809      0.003485      0.057943
     -4.19884     -3.35588      7.81085        -0.045833      0.049318      0.011514
     -3.33679     -0.84261      7.91664        -0.161653     -0.100658      0.028431
     -1.68333      0.12372      9.79044         0.009759      0.003944      0.016614
     -1.72128      1.34011      2.46286        -0.005793     -0.003265     -0.002384
     -1.65897      1.06724      7.30586         0.010527      0.013414     -0.006053
     -0.88638      1.80959      4.88979        -0.001772     -0.000778      0.002008
     -0.79453      3.51148      6.92430        -0.000677      0.005842     -0.004138
     -0.74456     -1.38999      7.80050         0.018567     -0.004930      0.001285
     -0.51108     -1.06699     11.91221         0.017154     -0.005480      0.005191
     -4.57496      1.42801      9.90761        -0.001066      0.001117      0.001109
      0.76767     -3.51115      7.72611         0.002501     -0.001020      0.001848
      0.88689      5.51608      6.58286        -0.004735     -0.001632     -0.000980
      0.83902      1.15139      2.95212         0.002010     -0.002975      0.000029
      0.90569     -1.86683      9.83541         0.008482      0.001108      0.019521
      0.94654      1.48419      6.78482         0.002515      0.001237     -0.000706
      1.57805     -4.92788      9.81838        -0.000472      0.002007      0.002304
      1.91911     -1.13624      7.52886         0.001750     -0.000151      0.001756
      1.82281     -0.45849      4.84301         0.000630     -0.000648      0.000019
     -2.11212      1.00404     12.23492         0.001614     -0.001043      0.001622
     -5.83500     -1.31837      7.22510        -0.157124      0.056220     -0.099370
     -1.66085      5.96682      7.20229         0.001160     -0.002353     -0.004477
      3.42798      1.19584      3.55220         0.000579     -0.000576     -0.000177
      3.75571      0.86751      6.55913         0.001371      0.002185      0.000465
      4.56770      3.37787      6.98254         0.006940      0.017113      0.003715
     -4.61531     -1.81757      8.16265         0.471287      0.008512      0.021504
     -1.84811     -0.26502      8.21164        -0.057876     -0.030242     -0.007182
     -1.84404     -0.32870     11.34848        -0.010185      0.006009     -0.014120
     -0.64080      5.02025      6.36263         0.006541     -0.000471      0.010151
     -0.55494      1.95308      6.48741        -0.005341     -0.008597      0.004286
     -0.51264      1.97708      3.32242         0.004481      0.012195     -0.002920
      0.73895     -1.95291      8.22894        -0.011743      0.003887     -0.012246
      0.77401     -1.94861     11.43914        -0.054829     -0.013413     -0.034430
      0.93668     -5.00445      8.33226        -0.001065      0.000153     -0.001816
      2.12959      0.28845      3.34159        -0.001938      0.003519      0.001422
      4.98307      1.87310      6.45833         0.003855     -0.012532     -0.001959
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30103679 eV

  ML energy  without entropy=     -320.30103679  ML energy(sigma->0) =     -320.30103679

      MLFF:  cpu time      0.0198: real time      0.0327
     LOOP+:  cpu time      0.0198: real time      0.0327
 Finite differences progress:
  Degree of freedom:  94/126
  Displacement:        2/  2
  Total:             188/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


 Subroutine INISYM returns: Found  1 space group operations
 (whereof  1 operations are pure point group operations),
 and found     1 'primitive' translations

 
 KPOINTS: auto k-points                           

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    1    1    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.39795   -14.62033   -11.86337    -0.16770    -0.39051     0.08492
  in kB     -26.67973   -29.11389   -23.62387    -0.33395    -0.77763     0.16911
  external pressure =      -26.47 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.47 kB
  Total+kin.   -26.680     -29.114     -23.624      -0.334      -0.778       0.169
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925         0.000288      0.001620     -0.000631
     -4.36816      2.20643      9.09076        -0.000355      0.002777      0.000740
      0.76779     -1.50740      4.81293         0.000510      0.000770     -0.000364
     -0.18013     -1.04183      5.12405        -0.000082      0.000129      0.000376
      0.70327     -1.92676      3.79911        -0.000050     -0.000714     -0.000017
      1.07692     -2.29111      5.51633         0.000064     -0.000344     -0.000121
     -1.09942      5.14300      4.81561        -0.002572      0.031074      0.011582
     -4.19884     -3.35588      7.81085        -0.049909      0.208735      0.043630
     -3.33679     -0.84261      7.91664         0.107107      0.110683     -0.022173
     -1.68333      0.12372      9.79044        -0.006485     -0.003091     -0.010000
     -1.72128      1.34011      2.46286        -0.013161     -0.012976     -0.007025
     -1.65897      1.06724      7.30586        -0.008206     -0.009306      0.006440
     -0.88638      1.80959      4.88979        -0.004530     -0.011918      0.020069
     -0.79453      3.51148      6.92430        -0.001156      0.002409      0.000685
     -0.74456     -1.38999      7.80050        -0.014191      0.004965      0.001377
     -0.51108     -1.06699     11.91221         0.004285      0.000114     -0.000732
     -4.57496      1.42801      9.90761         0.001396      0.000266      0.000338
      0.76767     -3.51115      7.72611        -0.000023      0.000733     -0.000379
      0.88689      5.51608      6.58286         0.000920      0.001563     -0.001479
      0.83902      1.15139      2.95212         0.012083     -0.017086     -0.000453
      0.90569     -1.86683      9.83541         0.001125      0.002109      0.004773
      0.94654      1.48419      6.78482         0.000622     -0.001539      0.003073
      1.57805     -4.92788      9.81838        -0.001160     -0.000256     -0.003667
      1.91911     -1.13624      7.52886        -0.001512      0.000357      0.000789
      1.82281     -0.45849      4.84301         0.001705     -0.002576      0.001395
     -2.11212      1.00404     12.23492         0.000479     -0.001217     -0.002048
     -5.83500     -1.31837      7.22510        -0.051419      0.052614     -0.040420
     -1.66085      5.96682      7.20229         0.001224     -0.001232     -0.000170
      3.42798      1.19584      3.55220         0.002848     -0.000482     -0.000271
      3.75571      0.86751      6.55913        -0.002464     -0.001565     -0.000640
      4.56770      3.37787      6.98254        -0.001227      0.007708     -0.002714
     -4.60531     -1.80757      8.16265        -0.019193     -0.453386      0.009877
     -1.84811     -0.26502      8.21164         0.037496      0.015924      0.003133
     -1.84404     -0.32870     11.34848        -0.000905     -0.000914      0.007329
     -0.64080      5.02025      6.36263        -0.001186     -0.003909     -0.000954
     -0.55494      1.95308      6.48741         0.003838      0.005665     -0.018070
     -0.51264      1.97708      3.32242         0.004951      0.078388     -0.010789
      0.73895     -1.95291      8.22894         0.004672     -0.003906     -0.000722
      0.77401     -1.94861     11.43914        -0.007162     -0.011784     -0.002656
      0.93668     -5.00445      8.33226        -0.000234      0.000581      0.002398
      2.12959      0.28845      3.34159        -0.010892      0.008339     -0.000844
      4.98307      1.87310      6.45833         0.012460      0.000678      0.009335
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30111614 eV

  ML energy  without entropy=     -320.30111614  ML energy(sigma->0) =     -320.30111614

      MLFF:  cpu time      0.0197: real time      0.0248
     LOOP+:  cpu time      0.0197: real time      0.0248
 Finite differences progress:
  Degree of freedom:  95/126
  Displacement:        1/  2
  Total:             189/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


 Subroutine INISYM returns: Found  1 space group operations
 (whereof  1 operations are pure point group operations),
 and found     1 'primitive' translations

 
 KPOINTS: auto k-points                           

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    1    1    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.81946   -14.01788   -11.93568    -0.54815    -0.19443     0.04264
  in kB     -27.51909   -27.91420   -23.76785    -1.09155    -0.38718     0.08492
  external pressure =      -26.40 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.40 kB
  Total+kin.   -27.519     -27.914     -23.768      -1.092      -0.387       0.085
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925        -0.000228     -0.001199      0.000428
     -4.36816      2.20643      9.09076         0.000481     -0.002521     -0.000353
      0.76779     -1.50740      4.81293         0.000144     -0.001077      0.000411
     -0.18013     -1.04183      5.12405         0.000229     -0.000251     -0.000355
      0.70327     -1.92676      3.79911         0.000220      0.000635      0.000020
      1.07692     -2.29111      5.51633         0.000133      0.000297      0.000151
     -1.09942      5.14300      4.81561         0.002586     -0.031536     -0.013248
     -4.19884     -3.35588      7.81085         0.054359     -0.222634     -0.047131
     -3.33679     -0.84261      7.91664        -0.102461     -0.108006      0.021493
     -1.68333      0.12372      9.79044         0.006679      0.003025      0.009964
     -1.72128      1.34011      2.46286         0.013684      0.013203      0.006886
     -1.65897      1.06724      7.30586         0.008894      0.008972     -0.006501
     -0.88638      1.80959      4.88979         0.003989      0.012460     -0.020371
     -0.79453      3.51148      6.92430         0.000794     -0.002395     -0.000624
     -0.74456     -1.38999      7.80050         0.013452     -0.005853     -0.001252
     -0.51108     -1.06699     11.91221        -0.004529     -0.000485      0.000783
     -4.57496      1.42801      9.90761        -0.000975      0.000888      0.000940
      0.76767     -3.51115      7.72611         0.000559     -0.000839      0.000088
      0.88689      5.51608      6.58286        -0.000975     -0.001753      0.001048
      0.83902      1.15139      2.95212        -0.012135      0.017321      0.001185
      0.90569     -1.86683      9.83541        -0.001507     -0.002539     -0.004877
      0.94654      1.48419      6.78482        -0.000327      0.002211     -0.004114
      1.57805     -4.92788      9.81838         0.001237      0.000215      0.003706
      1.91911     -1.13624      7.52886         0.000659      0.000263     -0.000669
      1.82281     -0.45849      4.84301        -0.001180      0.002389     -0.001375
     -2.11212      1.00404     12.23492        -0.000496      0.000865      0.002116
     -5.83500     -1.31837      7.22510         0.051149     -0.053596      0.039886
     -1.66085      5.96682      7.20229        -0.001245      0.001636      0.000087
      3.42798      1.19584      3.55220        -0.002893      0.000778      0.000294
      3.75571      0.86751      6.55913         0.002777      0.001254      0.000870
      4.56770      3.37787      6.98254         0.001267     -0.008077      0.002808
     -4.60531     -1.82757      8.16265         0.008967      0.467092     -0.003504
     -1.84811     -0.26502      8.21164        -0.037363     -0.016228     -0.003085
     -1.84404     -0.32870     11.34848         0.000830      0.000448     -0.007426
     -0.64080      5.02025      6.36263         0.000716      0.003971      0.000566
     -0.55494      1.95308      6.48741        -0.003749     -0.005283      0.017813
     -0.51264      1.97708      3.32242        -0.004811     -0.078760      0.011000
      0.73895     -1.95291      8.22894        -0.005328      0.003624      0.000645
      0.77401     -1.94861     11.43914         0.006994      0.011384      0.002602
      0.93668     -5.00445      8.33226         0.000484     -0.000682     -0.002498
      2.12959      0.28845      3.34159         0.011239     -0.008246      0.001017
      4.98307      1.87310      6.45833        -0.012319     -0.000971     -0.009425
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30106897 eV

  ML energy  without entropy=     -320.30106897  ML energy(sigma->0) =     -320.30106897

      MLFF:  cpu time      0.0202: real time      0.0232
     LOOP+:  cpu time      0.0202: real time      0.0232
 Finite differences progress:
  Degree of freedom:  95/126
  Displacement:        2/  2
  Total:             190/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


 Subroutine INISYM returns: Found  1 space group operations
 (whereof  1 operations are pure point group operations),
 and found     1 'primitive' translations

 
 KPOINTS: auto k-points                           

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    1    1    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.78282   -14.42335   -11.55096    -0.32770    -0.24670    -0.14567
  in kB     -27.44613   -28.72164   -23.00176    -0.65255    -0.49127    -0.29008
  external pressure =      -26.39 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.39 kB
  Total+kin.   -27.446     -28.722     -23.002      -0.653      -0.491      -0.290
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925         0.001000     -0.000913      0.000961
     -4.36816      2.20643      9.09076         0.000147      0.001009     -0.000789
      0.76779     -1.50740      4.81293        -0.000368     -0.000011      0.000833
     -0.18013     -1.04183      5.12405        -0.000026     -0.000163      0.000182
      0.70327     -1.92676      3.79911         0.000045     -0.000145     -0.000019
      1.07692     -2.29111      5.51633         0.000004     -0.000095      0.000323
     -1.09942      5.14300      4.81561        -0.064298      0.013112      0.233655
     -4.19884     -3.35588      7.81085        -0.010042      0.041263      0.042965
     -3.33679     -0.84261      7.91664        -0.027823     -0.020353      0.035283
     -1.68333      0.12372      9.79044        -0.000789      0.001349      0.004873
     -1.72128      1.34011      2.46286        -0.000804     -0.003440     -0.000086
     -1.65897      1.06724      7.30586         0.002538      0.003835     -0.001390
     -0.88638      1.80959      4.88979        -0.001862      0.001061      0.006082
     -0.79453      3.51148      6.92430        -0.001173      0.015223     -0.012060
     -0.74456     -1.38999      7.80050         0.001552     -0.000392     -0.001058
     -0.51108     -1.06699     11.91221        -0.016916      0.003188     -0.001245
     -4.57496      1.42801      9.90761         0.000290     -0.002439      0.002233
      0.76767     -3.51115      7.72611         0.000329     -0.001720     -0.002028
      0.88689      5.51608      6.58286        -0.018850     -0.006367     -0.011412
      0.83902      1.15139      2.95212         0.003715     -0.005563     -0.000633
      0.90569     -1.86683      9.83541        -0.005152     -0.001358     -0.011045
      0.94654      1.48419      6.78482        -0.001820      0.003437     -0.001133
      1.57805     -4.92788      9.81838        -0.000523     -0.002139     -0.001819
      1.91911     -1.13624      7.52886        -0.000140      0.001230     -0.002469
      1.82281     -0.45849      4.84301         0.001250     -0.000557     -0.002102
     -2.11212      1.00404     12.23492        -0.002585     -0.002129     -0.001366
     -5.83500     -1.31837      7.22510         0.091507     -0.040120      0.100223
     -1.66085      5.96682      7.20229         0.005660     -0.009297     -0.017144
      3.42798      1.19584      3.55220        -0.000517     -0.002612     -0.001878
      3.75571      0.86751      6.55913        -0.001079     -0.001641     -0.000341
      4.56770      3.37787      6.98254        -0.006812     -0.013058     -0.000184
     -4.60531     -1.81757      8.17265        -0.012085      0.005573     -0.463996
     -1.84811     -0.26502      8.21164        -0.004522     -0.003638     -0.002600
     -1.84404     -0.32870     11.34848         0.018019      0.004064      0.001337
     -0.64080      5.02025      6.36263         0.009812     -0.001075      0.075191
     -0.55494      1.95308      6.48741         0.000692     -0.015218      0.000503
     -0.51264      1.97708      3.32242         0.001681      0.008525     -0.007625
      0.73895     -1.95291      8.22894         0.000031      0.000669      0.007675
      0.77401     -1.94861     11.43914         0.041894      0.009640      0.019237
      0.93668     -5.00445      8.33226         0.000962      0.002052      0.002225
      2.12959      0.28845      3.34159        -0.004175      0.010461      0.008853
      4.98307      1.87310      6.45833         0.001236      0.008748      0.001788
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30108643 eV

  ML energy  without entropy=     -320.30108643  ML energy(sigma->0) =     -320.30108643

      MLFF:  cpu time      0.0196: real time      0.0423
     LOOP+:  cpu time      0.0196: real time      0.0423
 Finite differences progress:
  Degree of freedom:  96/126
  Displacement:        1/  2
  Total:             191/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


 Subroutine INISYM returns: Found  1 space group operations
 (whereof  1 operations are pure point group operations),
 and found     1 'primitive' translations

 
 KPOINTS: auto k-points                           

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    1    1    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.43652   -14.23095   -12.23074    -0.38923    -0.34311     0.27074
  in kB     -26.75653   -28.33849   -24.35542    -0.77508    -0.68324     0.53912
  external pressure =      -26.48 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.48 kB
  Total+kin.   -26.757     -28.338     -24.355      -0.775      -0.683       0.539
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925        -0.000936      0.001347     -0.001181
     -4.36816      2.20643      9.09076        -0.000010     -0.000705      0.001154
      0.76779     -1.50740      4.81293         0.001020     -0.000290     -0.000777
     -0.18013     -1.04183      5.12405         0.000177      0.000035     -0.000169
      0.70327     -1.92676      3.79911         0.000126      0.000057      0.000024
      1.07692     -2.29111      5.51633         0.000193      0.000049     -0.000298
     -1.09942      5.14300      4.81561         0.058836     -0.012390     -0.218829
     -4.19884     -3.35588      7.81085         0.010053     -0.040360     -0.042083
     -3.33679     -0.84261      7.91664         0.026430      0.020251     -0.034352
     -1.68333      0.12372      9.79044         0.001004     -0.001412     -0.004793
     -1.72128      1.34011      2.46286         0.001119      0.003477     -0.000158
     -1.65897      1.06724      7.30586        -0.001800     -0.004093      0.001321
     -0.88638      1.80959      4.88979         0.001267     -0.000588     -0.006081
     -0.79453      3.51148      6.92430         0.000804     -0.014957      0.012001
     -0.74456     -1.38999      7.80050        -0.002158     -0.000520      0.001192
     -0.51108     -1.06699     11.91221         0.016700     -0.003581      0.001297
     -4.57496      1.42801      9.90761         0.000126      0.003495     -0.000958
      0.76767     -3.51115      7.72611         0.000229      0.001613      0.001750
      0.88689      5.51608      6.58286         0.018508      0.006071      0.010864
      0.83902      1.15139      2.95212        -0.003592      0.005560      0.001336
      0.90569     -1.86683      9.83541         0.004831      0.000947      0.011054
      0.94654      1.48419      6.78482         0.002128     -0.002727      0.000126
      1.57805     -4.92788      9.81838         0.000577      0.002102      0.001798
      1.91911     -1.13624      7.52886        -0.000702     -0.000623      0.002608
      1.82281     -0.45849      4.84301        -0.000696      0.000323      0.002108
     -2.11212      1.00404     12.23492         0.002548      0.001731      0.001423
     -5.83500     -1.31837      7.22510        -0.095878      0.041602     -0.102123
     -1.66085      5.96682      7.20229        -0.005580      0.009559      0.016868
      3.42798      1.19584      3.55220         0.000519      0.002856      0.001879
      3.75571      0.86751      6.55913         0.001343      0.001314      0.000556
      4.56770      3.37787      6.98254         0.006834      0.012813      0.000246
     -4.60531     -1.81757      8.15265         0.022543     -0.007855      0.448612
     -1.84811     -0.26502      8.21164         0.004314      0.003281      0.002655
     -1.84404     -0.32870     11.34848        -0.017986     -0.004413     -0.001509
     -0.64080      5.02025      6.36263        -0.010282      0.001143     -0.074640
     -0.55494      1.95308      6.48741        -0.000628      0.015366     -0.000894
     -0.51264      1.97708      3.32242        -0.001588     -0.008023      0.007726
      0.73895     -1.95291      8.22894        -0.000744     -0.000937     -0.007790
      0.77401     -1.94861     11.43914        -0.042355     -0.010133     -0.019305
      0.93668     -5.00445      8.33226        -0.000716     -0.002140     -0.002304
      2.12959      0.28845      3.34159         0.004355     -0.010157     -0.008584
      4.98307      1.87310      6.45833        -0.000931     -0.009086     -0.001766
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30113804 eV

  ML energy  without entropy=     -320.30113804  ML energy(sigma->0) =     -320.30113804

      MLFF:  cpu time      0.0214: real time      0.0218
     LOOP+:  cpu time      0.0214: real time      0.0218
 Finite differences progress:
  Degree of freedom:  96/126
  Displacement:        2/  2
  Total:             192/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


 Subroutine INISYM returns: Found  1 space group operations
 (whereof  1 operations are pure point group operations),
 and found     1 'primitive' translations

 
 KPOINTS: auto k-points                           

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    1    1    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.76434   -14.18325   -11.82708    -0.64667    -0.30938    -0.04825
  in kB     -27.40933   -28.24351   -23.55160    -1.28773    -0.61608    -0.09609
  external pressure =      -26.40 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.40 kB
  Total+kin.   -27.409     -28.244     -23.552      -1.288      -0.616      -0.096
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925         0.008522      0.004020     -0.005939
     -4.36816      2.20643      9.09076        -0.001073     -0.004131      0.002189
      0.76779     -1.50740      4.81293        -0.000266     -0.000354     -0.001506
     -0.18013     -1.04183      5.12405         0.000821      0.000086     -0.000729
      0.70327     -1.92676      3.79911         0.000048     -0.000077     -0.000108
      1.07692     -2.29111      5.51633         0.000393     -0.000349     -0.000148
     -1.09942      5.14300      4.81561        -0.010558     -0.006252      0.016598
     -4.19884     -3.35588      7.81085        -0.005207     -0.021869     -0.000563
     -3.33679     -0.84261      7.91664         0.201824      0.067194      0.036094
     -1.68333      0.12372      9.79044         0.033300      0.005242      0.015903
     -1.72128      1.34011      2.46286        -0.000751     -0.001703     -0.000184
     -1.65897      1.06724      7.30586         0.032781      0.019040     -0.013022
     -0.88638      1.80959      4.88979        -0.000794     -0.003192      0.005392
     -0.79453      3.51148      6.92430        -0.000264     -0.005473      0.003240
     -0.74456     -1.38999      7.80050         0.126041     -0.102509     -0.037574
     -0.51108     -1.06699     11.91221        -0.001029     -0.000494     -0.001997
     -4.57496      1.42801      9.90761         0.001083      0.005443     -0.001749
      0.76767     -3.51115      7.72611        -0.006373      0.013206      0.000574
      0.88689      5.51608      6.58286         0.003238      0.001573      0.000851
      0.83902      1.15139      2.95212         0.000510     -0.001789      0.001194
      0.90569     -1.86683      9.83541        -0.008699      0.002689     -0.016274
      0.94654      1.48419      6.78482        -0.002226     -0.003191      0.002751
      1.57805     -4.92788      9.81838        -0.000796      0.001574     -0.001088
      1.91911     -1.13624      7.52886        -0.012166     -0.001042      0.003541
      1.82281     -0.45849      4.84301        -0.000428      0.000504      0.002910
     -2.11212      1.00404     12.23492         0.000164      0.000232     -0.001772
     -5.83500     -1.31837      7.22510        -0.019376     -0.003696     -0.008738
     -1.66085      5.96682      7.20229        -0.000978      0.000319      0.002804
      3.42798      1.19584      3.55220         0.000878      0.001858      0.000218
      3.75571      0.86751      6.55913        -0.002201     -0.000963      0.000435
      4.56770      3.37787      6.98254        -0.002078     -0.000005     -0.002626
     -4.60531     -1.81757      8.16265         0.057581      0.037277     -0.004471
     -1.83811     -0.26502      8.21164        -0.459126      0.002005      0.007614
     -1.84404     -0.32870     11.34848        -0.004068     -0.002107      0.004376
     -0.64080      5.02025      6.36263        -0.000140      0.005029     -0.013772
     -0.55494      1.95308      6.48741         0.005980      0.017999     -0.014280
     -0.51264      1.97708      3.32242         0.001037      0.011498     -0.004909
      0.73895     -1.95291      8.22894         0.050994     -0.028227      0.006581
      0.77401     -1.94861     11.43914         0.010813      0.001410      0.016884
      0.93668     -5.00445      8.33226         0.000947     -0.009984      0.001740
      2.12959      0.28845      3.34159         0.000416     -0.000451     -0.001442
      4.98307      1.87310      6.45833         0.001226     -0.000340      0.001000
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30108934 eV

  ML energy  without entropy=     -320.30108934  ML energy(sigma->0) =     -320.30108934

      MLFF:  cpu time      0.0210: real time      0.0217
     LOOP+:  cpu time      0.0210: real time      0.0217
 Finite differences progress:
  Degree of freedom:  97/126
  Displacement:        1/  2
  Total:             193/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


 Subroutine INISYM returns: Found  1 space group operations
 (whereof  1 operations are pure point group operations),
 and found     1 'primitive' translations

 
 KPOINTS: auto k-points                           

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    1    1    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.44658   -14.46116   -11.97226    -0.06468    -0.27587     0.17983
  in kB     -26.77657   -28.79692   -23.84069    -0.12881    -0.54934     0.35811
  external pressure =      -26.47 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.47 kB
  Total+kin.   -26.777     -28.797     -23.841      -0.129      -0.549       0.358
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925        -0.008418     -0.003517      0.005695
     -4.36816      2.20643      9.09076         0.001174      0.004526     -0.001856
      0.76779     -1.50740      4.81293         0.000912      0.000064      0.001565
     -0.18013     -1.04183      5.12405        -0.000689     -0.000196      0.000764
      0.70327     -1.92676      3.79911         0.000122     -0.000013      0.000125
      1.07692     -2.29111      5.51633        -0.000195      0.000291      0.000167
     -1.09942      5.14300      4.81561         0.010207      0.006244     -0.016897
     -4.19884     -3.35588      7.81085         0.005521      0.022295      0.000641
     -3.33679     -0.84261      7.91664        -0.214985     -0.072669     -0.038653
     -1.68333      0.12372      9.79044        -0.033416     -0.005706     -0.017239
     -1.72128      1.34011      2.46286         0.001130      0.001792     -0.000037
     -1.65897      1.06724      7.30586        -0.032572     -0.020531      0.013611
     -0.88638      1.80959      4.88979         0.000249      0.003650     -0.005530
     -0.79453      3.51148      6.92430        -0.000079      0.005648     -0.003203
     -0.74456     -1.38999      7.80050        -0.122838      0.095970      0.035680
     -0.51108     -1.06699     11.91221         0.000936      0.000070      0.002043
     -4.57496      1.42801      9.90761        -0.000673     -0.004443      0.003052
      0.76767     -3.51115      7.72611         0.006880     -0.013229     -0.000848
      0.88689      5.51608      6.58286        -0.003444     -0.001831     -0.001335
      0.83902      1.15139      2.95212        -0.000454      0.001902     -0.000486
      0.90569     -1.86683      9.83541         0.008293     -0.003041      0.016125
      0.94654      1.48419      6.78482         0.002575      0.003794     -0.003728
      1.57805     -4.92788      9.81838         0.000838     -0.001601      0.001068
      1.91911     -1.13624      7.52886         0.011184      0.001651     -0.003365
      1.82281     -0.45849      4.84301         0.000959     -0.000742     -0.002871
     -2.11212      1.00404     12.23492        -0.000215     -0.000551      0.001884
     -5.83500     -1.31837      7.22510         0.019425      0.003585      0.008503
     -1.66085      5.96682      7.20229         0.001000      0.000001     -0.002989
      3.42798      1.19584      3.55220        -0.000886     -0.001558     -0.000190
      3.75571      0.86751      6.55913         0.002457      0.000626     -0.000213
      4.56770      3.37787      6.98254         0.002126     -0.000235      0.002704
     -4.60531     -1.81757      8.16265        -0.058645     -0.037580      0.004363
     -1.85811     -0.26502      8.21164         0.469265      0.011422     -0.001844
     -1.84404     -0.32870     11.34848         0.003996      0.001709     -0.004551
     -0.64080      5.02025      6.36263        -0.000271     -0.005026      0.013677
     -0.55494      1.95308      6.48741        -0.006095     -0.017626      0.013871
     -0.51264      1.97708      3.32242        -0.000981     -0.011205      0.005116
      0.73895     -1.95291      8.22894        -0.051407      0.027548     -0.006659
      0.77401     -1.94861     11.43914        -0.011197     -0.001949     -0.016942
      0.93668     -5.00445      8.33226        -0.000666      0.009816     -0.001844
      2.12959      0.28845      3.34159        -0.000174      0.000648      0.001638
      4.98307      1.87310      6.45833        -0.000949     -0.000003     -0.001007
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30105621 eV

  ML energy  without entropy=     -320.30105621  ML energy(sigma->0) =     -320.30105621

      MLFF:  cpu time      0.0194: real time      0.0352
     LOOP+:  cpu time      0.0194: real time      0.0352
 Finite differences progress:
  Degree of freedom:  97/126
  Displacement:        2/  2
  Total:             194/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


 Subroutine INISYM returns: Found  1 space group operations
 (whereof  1 operations are pure point group operations),
 and found     1 'primitive' translations

 
 KPOINTS: auto k-points                           

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    1    1    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.89271   -14.24125   -11.73942    -0.23457    -0.48670     0.04416
  in kB     -27.66496   -28.35900   -23.37705    -0.46710    -0.96918     0.08793
  external pressure =      -26.47 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.47 kB
  Total+kin.   -27.665     -28.359     -23.377      -0.467      -0.969       0.088
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925         0.003845     -0.008560      0.002111
     -4.36816      2.20643      9.09076         0.000290      0.002168     -0.001098
      0.76779     -1.50740      4.81293        -0.000140     -0.000056      0.001755
     -0.18013     -1.04183      5.12405        -0.000319     -0.000398      0.000391
      0.70327     -1.92676      3.79911        -0.000168      0.000208      0.000147
      1.07692     -2.29111      5.51633        -0.000131      0.000120      0.000423
     -1.09942      5.14300      4.81561        -0.004424     -0.003507      0.008827
     -4.19884     -3.35588      7.81085        -0.003403     -0.007909      0.001681
     -3.33679     -0.84261      7.91664         0.068138      0.056151      0.014726
     -1.68333      0.12372      9.79044         0.005340      0.042137      0.045520
     -1.72128      1.34011      2.46286        -0.000182     -0.001168      0.001526
     -1.65897      1.06724      7.30586         0.018458      0.184181     -0.105571
     -0.88638      1.80959      4.88979        -0.005057     -0.005462      0.019597
     -0.79453      3.51148      6.92430        -0.003628     -0.016992      0.004509
     -0.74456     -1.38999      7.80050        -0.092562      0.130691      0.036171
     -0.51108     -1.06699     11.91221        -0.004349      0.003434     -0.003080
     -4.57496      1.42801      9.90761        -0.000289     -0.001018      0.002836
      0.76767     -3.51115      7.72611         0.006108     -0.011293     -0.001092
      0.88689      5.51608      6.58286         0.002074      0.001994     -0.001146
      0.83902      1.15139      2.95212        -0.000803     -0.001576      0.002382
      0.90569     -1.86683      9.83541         0.006070     -0.001906      0.012161
      0.94654      1.48419      6.78482        -0.019058      0.002101      0.002629
      1.57805     -4.92788      9.81838         0.000717     -0.001444      0.000726
      1.91911     -1.13624      7.52886         0.013404      0.005125     -0.004102
      1.82281     -0.45849      4.84301        -0.000315      0.001776      0.000087
     -2.11212      1.00404     12.23492         0.001377     -0.002471     -0.003002
     -5.83500     -1.31837      7.22510        -0.008065     -0.000484     -0.002081
     -1.66085      5.96682      7.20229         0.000229     -0.001847      0.000460
      3.42798      1.19584      3.55220        -0.000191     -0.001842     -0.000196
      3.75571      0.86751      6.55913        -0.000555      0.000108      0.000223
      4.56770      3.37787      6.98254        -0.000788     -0.001912      0.001599
     -4.60531     -1.81757      8.16265         0.030083      0.016224     -0.003496
     -1.84811     -0.25502      8.21164        -0.007958     -0.457037      0.025192
     -1.84404     -0.32870     11.34848        -0.001027     -0.004970      0.006979
     -0.64080      5.02025      6.36263         0.000736      0.011322     -0.008917
     -0.55494      1.95308      6.48741         0.035409      0.035655     -0.033291
     -0.51264      1.97708      3.32242         0.002815      0.007347     -0.011012
      0.73895     -1.95291      8.22894        -0.044818      0.018770     -0.007435
      0.77401     -1.94861     11.43914         0.004867      0.000025     -0.005707
      0.93668     -5.00445      8.33226        -0.002359      0.009475      0.000007
      2.12959      0.28845      3.34159         0.000450      0.001555     -0.000507
      4.98307      1.87310      6.45833         0.000179      0.001288     -0.000932
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30111152 eV

  ML energy  without entropy=     -320.30111152  ML energy(sigma->0) =     -320.30111152

      MLFF:  cpu time      0.0197: real time      0.0308
     LOOP+:  cpu time      0.0197: real time      0.0308
 Finite differences progress:
  Degree of freedom:  98/126
  Displacement:        1/  2
  Total:             195/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


 Subroutine INISYM returns: Found  1 space group operations
 (whereof  1 operations are pure point group operations),
 and found     1 'primitive' translations

 
 KPOINTS: auto k-points                           

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    1    1    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.32449   -14.40554   -12.05194    -0.48285    -0.11041     0.08139
  in kB     -26.53345   -28.68617   -23.99938    -0.96150    -0.21986     0.16208
  external pressure =      -26.41 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.41 kB
  Total+kin.   -26.533     -28.686     -23.999      -0.962      -0.220       0.162
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925        -0.003726      0.008967     -0.002319
     -4.36816      2.20643      9.09076        -0.000191     -0.001794      0.001451
      0.76779     -1.50740      4.81293         0.000785     -0.000243     -0.001701
     -0.18013     -1.04183      5.12405         0.000459      0.000280     -0.000362
      0.70327     -1.92676      3.79911         0.000331     -0.000287     -0.000120
      1.07692     -2.29111      5.51633         0.000325     -0.000156     -0.000395
     -1.09942      5.14300      4.81561         0.003955      0.003400     -0.008902
     -4.19884     -3.35588      7.81085         0.003696      0.008118     -0.001593
     -3.33679     -0.84261      7.91664        -0.069553     -0.055197     -0.014771
     -1.68333      0.12372      9.79044        -0.005105     -0.042826     -0.046048
     -1.72128      1.34011      2.46286         0.000559      0.001242     -0.001727
     -1.65897      1.06724      7.30586        -0.016029     -0.176050      0.098307
     -0.88638      1.80959      4.88979         0.004467      0.005868     -0.019545
     -0.79453      3.51148      6.92430         0.003249      0.016966     -0.004419
     -0.74456     -1.38999      7.80050         0.097547     -0.135634     -0.038068
     -0.51108     -1.06699     11.91221         0.004202     -0.003851      0.003119
     -4.57496      1.42801      9.90761         0.000729      0.002065     -0.001559
      0.76767     -3.51115      7.72611        -0.005612      0.011272      0.000820
      0.88689      5.51608      6.58286        -0.002258     -0.002276      0.000676
      0.83902      1.15139      2.95212         0.000855      0.001679     -0.001659
      0.90569     -1.86683      9.83541        -0.006479      0.001511     -0.012292
      0.94654      1.48419      6.78482         0.019208     -0.001412     -0.003632
      1.57805     -4.92788      9.81838        -0.000671      0.001411     -0.000746
      1.91911     -1.13624      7.52886        -0.014370     -0.004517      0.004248
      1.82281     -0.45849      4.84301         0.000831     -0.002002     -0.000033
     -2.11212      1.00404     12.23492        -0.001426      0.002153      0.003115
     -5.83500     -1.31837      7.22510         0.007965      0.000333      0.001801
     -1.66085      5.96682      7.20229        -0.000209      0.002147     -0.000620
      3.42798      1.19584      3.55220         0.000179      0.002144      0.000224
      3.75571      0.86751      6.55913         0.000816     -0.000433     -0.000004
      4.56770      3.37787      6.98254         0.000807      0.001638     -0.001516
     -4.60531     -1.81757      8.16265        -0.030600     -0.015928      0.003422
     -1.84811     -0.27502      8.21164         0.001392      0.452169     -0.014716
     -1.84404     -0.32870     11.34848         0.000963      0.004600     -0.007170
     -0.64080      5.02025      6.36263        -0.001141     -0.011178      0.008657
     -0.55494      1.95308      6.48741        -0.035097     -0.034983      0.032486
     -0.51264      1.97708      3.32242        -0.002734     -0.006945      0.011110
      0.73895     -1.95291      8.22894         0.044486     -0.019135      0.007327
      0.77401     -1.94861     11.43914        -0.005141     -0.000520      0.005651
      0.93668     -5.00445      8.33226         0.002637     -0.009634     -0.000115
      2.12959      0.28845      3.34159        -0.000202     -0.001348      0.000697
      4.98307      1.87310      6.45833         0.000099     -0.001615      0.000921
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30112979 eV

  ML energy  without entropy=     -320.30112979  ML energy(sigma->0) =     -320.30112979

      MLFF:  cpu time      0.0204: real time      0.0369
     LOOP+:  cpu time      0.0204: real time      0.0369
 Finite differences progress:
  Degree of freedom:  98/126
  Displacement:        2/  2
  Total:             196/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


 Subroutine INISYM returns: Found  1 space group operations
 (whereof  1 operations are pure point group operations),
 and found     1 'primitive' translations

 
 KPOINTS: auto k-points                           

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    1    1    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.71581   -14.51306   -11.57383    -0.36676    -0.11847     0.12542
  in kB     -27.31269   -28.90027   -23.04730    -0.73033    -0.23592     0.24974
  external pressure =      -26.42 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.42 kB
  Total+kin.   -27.313     -28.900     -23.047      -0.730      -0.236       0.250
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925        -0.005937      0.002378      0.000390
     -4.36816      2.20643      9.09076         0.000222      0.001747     -0.001895
      0.76779     -1.50740      4.81293        -0.000281      0.000635      0.000264
     -0.18013     -1.04183      5.12405        -0.000887     -0.000370      0.001260
      0.70327     -1.92676      3.79911         0.000049      0.000034     -0.000102
      1.07692     -2.29111      5.51633        -0.000334      0.000374      0.000497
     -1.09942      5.14300      4.81561        -0.001381      0.001275      0.005210
     -4.19884     -3.35588      7.81085        -0.000885     -0.002006     -0.001136
     -3.33679     -0.84261      7.91664         0.036134      0.014742      0.037413
     -1.68333      0.12372      9.79044         0.018939      0.049323      0.221343
     -1.72128      1.34011      2.46286        -0.000664     -0.000143     -0.002218
     -1.65897      1.06724      7.30586        -0.011817     -0.099376      0.096792
     -0.88638      1.80959      4.88979         0.002153      0.003493     -0.010270
     -0.79453      3.51148      6.92430         0.004159      0.015917     -0.002125
     -0.74456     -1.38999      7.80050        -0.035485      0.034900      0.046085
     -0.51108     -1.06699     11.91221        -0.012256      0.009097     -0.012048
     -4.57496      1.42801      9.90761         0.002137     -0.002688      0.003183
      0.76767     -3.51115      7.72611         0.003390     -0.006546     -0.000778
      0.88689      5.51608      6.58286         0.015590      0.012923     -0.010637
      0.83902      1.15139      2.95212         0.001528     -0.000846     -0.001448
      0.90569     -1.86683      9.83541        -0.000227      0.001414      0.006769
      0.94654      1.48419      6.78482         0.014070      0.001926     -0.001892
      1.57805     -4.92788      9.81838         0.000109     -0.001032     -0.001953
      1.91911     -1.13624      7.52886         0.003963     -0.000372      0.000454
      1.82281     -0.45849      4.84301         0.001810     -0.001056     -0.001358
     -2.11212      1.00404     12.23492         0.005122     -0.009479     -0.016907
     -5.83500     -1.31837      7.22510        -0.005180     -0.000163     -0.001614
     -1.66085      5.96682      7.20229         0.003326      0.001259     -0.001622
      3.42798      1.19584      3.55220         0.002690     -0.000867     -0.001855
      3.75571      0.86751      6.55913         0.001330      0.000281     -0.000241
      4.56770      3.37787      6.98254        -0.001648      0.002428     -0.000636
     -4.60531     -1.81757      8.16265         0.007075      0.003233     -0.002662
     -1.84811     -0.26502      8.22164         0.003090      0.015139     -0.453245
     -1.84404     -0.32870     11.34848        -0.005670     -0.010219      0.073277
     -0.64080      5.02025      6.36263        -0.013707     -0.013195      0.000591
     -0.55494      1.95308      6.48741        -0.024955     -0.029219      0.021779
     -0.51264      1.97708      3.32242        -0.001266      0.000689      0.007778
      0.73895     -1.95291      8.22894        -0.009736      0.003118     -0.008238
      0.77401     -1.94861     11.43914         0.013271     -0.007898      0.001012
      0.93668     -5.00445      8.33226        -0.006488      0.009412      0.008029
      2.12959      0.28845      3.34159        -0.002098      0.000854      0.001696
      4.98307      1.87310      6.45833         0.000742     -0.001115      0.001061
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30114081 eV

  ML energy  without entropy=     -320.30114081  ML energy(sigma->0) =     -320.30114081

      MLFF:  cpu time      0.0212: real time      0.0310
     LOOP+:  cpu time      0.0212: real time      0.0310
 Finite differences progress:
  Degree of freedom:  99/126
  Displacement:        1/  2
  Total:             197/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


 Subroutine INISYM returns: Found  1 space group operations
 (whereof  1 operations are pure point group operations),
 and found     1 'primitive' translations

 
 KPOINTS: auto k-points                           

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    1    1    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.51137   -14.13325   -12.20728    -0.34572    -0.46830     0.00579
  in kB     -26.90557   -28.14395   -24.30871    -0.68845    -0.93253     0.01154
  external pressure =      -26.45 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.45 kB
  Total+kin.   -26.906     -28.144     -24.309      -0.688      -0.933       0.012
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925         0.005994     -0.001978     -0.000574
     -4.36816      2.20643      9.09076        -0.000113     -0.001438      0.002277
      0.76779     -1.50740      4.81293         0.000939     -0.000928     -0.000202
     -0.18013     -1.04183      5.12405         0.001038      0.000255     -0.001259
      0.70327     -1.92676      3.79911         0.000129     -0.000133      0.000108
      1.07692     -2.29111      5.51633         0.000535     -0.000423     -0.000465
     -1.09942      5.14300      4.81561         0.000926     -0.001346     -0.005242
     -4.19884     -3.35588      7.81085         0.001133      0.002143      0.001212
     -3.33679     -0.84261      7.91664        -0.035717     -0.013796     -0.036442
     -1.68333      0.12372      9.79044        -0.017049     -0.045419     -0.206406
     -1.72128      1.34011      2.46286         0.001035      0.000201      0.002008
     -1.65897      1.06724      7.30586         0.013234      0.103305     -0.098210
     -0.88638      1.80959      4.88979        -0.002733     -0.003089      0.010245
     -0.79453      3.51148      6.92430        -0.004498     -0.015798      0.002193
     -0.74456     -1.38999      7.80050         0.034603     -0.035496     -0.045116
     -0.51108     -1.06699     11.91221         0.011928     -0.009371      0.011933
     -4.57496      1.42801      9.90761        -0.001646      0.003760     -0.001914
      0.76767     -3.51115      7.72611        -0.002813      0.006371      0.000482
      0.88689      5.51608      6.58286        -0.015514     -0.012979      0.010053
      0.83902      1.15139      2.95212        -0.001473      0.000926      0.002165
      0.90569     -1.86683      9.83541        -0.000176     -0.001772     -0.006738
      0.94654      1.48419      6.78482        -0.013789     -0.001259      0.000868
      1.57805     -4.92788      9.81838        -0.000054      0.000972      0.001912
      1.91911     -1.13624      7.52886        -0.004803      0.001017     -0.000338
      1.82281     -0.45849      4.84301        -0.001289      0.000827      0.001385
     -2.11212      1.00404     12.23492        -0.005106      0.009016      0.016807
     -5.83500     -1.31837      7.22510         0.005003      0.000024      0.001317
     -1.66085      5.96682      7.20229        -0.003264     -0.000935      0.001456
      3.42798      1.19584      3.55220        -0.002663      0.001124      0.001853
      3.75571      0.86751      6.55913        -0.001059     -0.000607      0.000459
      4.56770      3.37787      6.98254         0.001640     -0.002665      0.000725
     -4.60531     -1.81757      8.16265        -0.007348     -0.002985      0.002593
     -1.84811     -0.26502      8.20164        -0.006372     -0.024659      0.437651
     -1.84404     -0.32870     11.34848         0.005551      0.009808     -0.072443
     -0.64080      5.02025      6.36263         0.013123      0.013177     -0.000870
     -0.55494      1.95308      6.48741         0.025115      0.029796     -0.022203
     -0.51264      1.97708      3.32242         0.001343     -0.000263     -0.007633
      0.73895     -1.95291      8.22894         0.009040     -0.003416      0.008073
      0.77401     -1.94861     11.43914        -0.013367      0.007291     -0.001113
      0.93668     -5.00445      8.33226         0.006674     -0.009398     -0.008030
      2.12959      0.28845      3.34159         0.002329     -0.000650     -0.001496
      4.98307      1.87310      6.45833        -0.000462      0.000790     -0.001081
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30119228 eV

  ML energy  without entropy=     -320.30119228  ML energy(sigma->0) =     -320.30119228

      MLFF:  cpu time      0.0213: real time      0.0217
     LOOP+:  cpu time      0.0213: real time      0.0217
 Finite differences progress:
  Degree of freedom:  99/126
  Displacement:        2/  2
  Total:             198/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


 Subroutine INISYM returns: Found  1 space group operations
 (whereof  1 operations are pure point group operations),
 and found     1 'primitive' translations

 
 KPOINTS: auto k-points                           

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    1    1    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.58300   -14.43393   -11.86932    -0.66852    -0.38622     0.18955
  in kB     -27.04822   -28.74270   -23.63571    -1.33125    -0.76909     0.37746
  external pressure =      -26.48 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.48 kB
  Total+kin.   -27.048     -28.743     -23.636      -1.331      -0.769       0.377
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925         0.000532      0.000525     -0.001650
     -4.36816      2.20643      9.09076         0.000172     -0.001171      0.001295
      0.76779     -1.50740      4.81293         0.001281      0.000194     -0.000851
     -0.18013     -1.04183      5.12405         0.000366      0.000124     -0.000259
      0.70327     -1.92676      3.79911         0.000319      0.000238      0.000109
      1.07692     -2.29111      5.51633         0.000256     -0.000062     -0.000259
     -1.09942      5.14300      4.81561        -0.010185     -0.001981     -0.015103
     -4.19884     -3.35588      7.81085        -0.001799      0.000090     -0.002714
     -3.33679     -0.84261      7.91664         0.002149      0.001696     -0.000380
     -1.68333      0.12372      9.79044         0.033408      0.003730     -0.015681
     -1.72128      1.34011      2.46286        -0.000924      0.001614     -0.000211
     -1.65897      1.06724      7.30586         0.000031     -0.002560      0.001900
     -0.88638      1.80959      4.88979        -0.000668     -0.001754     -0.001083
     -0.79453      3.51148      6.92430        -0.007269     -0.013709      0.001877
     -0.74456     -1.38999      7.80050         0.000606     -0.000050      0.002933
     -0.51108     -1.06699     11.91221         0.177773     -0.083284      0.065835
     -4.57496      1.42801      9.90761         0.000880      0.002202     -0.000705
      0.76767     -3.51115      7.72611        -0.000221      0.006031      0.003037
      0.88689      5.51608      6.58286         0.149009      0.099151     -0.015929
      0.83902      1.15139      2.95212        -0.002882      0.001676      0.000783
      0.90569     -1.86683      9.83541        -0.008811      0.006375      0.018628
      0.94654      1.48419      6.78482         0.001235     -0.001471      0.000374
      1.57805     -4.92788      9.81838        -0.000593      0.003400      0.006095
      1.91911     -1.13624      7.52886        -0.001624      0.000091      0.003105
      1.82281     -0.45849      4.84301        -0.002153     -0.001245      0.003536
     -2.11212      1.00404     12.23492         0.035250     -0.030610     -0.020092
     -5.83500     -1.31837      7.22510        -0.018430      0.002510     -0.007311
     -1.66085      5.96682      7.20229        -0.012447      0.004249      0.005092
      3.42798      1.19584      3.55220        -0.002008      0.002113      0.002370
      3.75571      0.86751      6.55913         0.000379      0.001896      0.001525
      4.56770      3.37787      6.98254        -0.007421      0.019566     -0.000041
     -4.60531     -1.81757      8.16265         0.009996     -0.000761      0.017939
     -1.84811     -0.26502      8.21164        -0.004072     -0.001135     -0.005538
     -1.83404     -0.32870     11.34848        -0.464665      0.024583     -0.007106
     -0.64080      5.02025      6.36263         0.054809      0.023545      0.004815
     -0.55494      1.95308      6.48741        -0.000554      0.011300      0.000105
     -0.51264      1.97708      3.32242         0.001510     -0.000061      0.000971
      0.73895     -1.95291      8.22894         0.000526     -0.005566     -0.013894
      0.77401     -1.94861     11.43914         0.058569     -0.040042     -0.007939
      0.93668     -5.00445      8.33226         0.005871     -0.015092     -0.013047
      2.12959      0.28845      3.34159         0.009360     -0.005407     -0.007790
      4.98307      1.87310      6.45833         0.002439     -0.010935     -0.004742
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30107203 eV

  ML energy  without entropy=     -320.30107203  ML energy(sigma->0) =     -320.30107203

      MLFF:  cpu time      0.0195: real time      0.0353
     LOOP+:  cpu time      0.0195: real time      0.0353
 Finite differences progress:
  Degree of freedom: 100/126
  Displacement:        1/  2
  Total:             199/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


 Subroutine INISYM returns: Found  1 space group operations
 (whereof  1 operations are pure point group operations),
 and found     1 'primitive' translations

 
 KPOINTS: auto k-points                           

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    1    1    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.63127   -14.20814   -11.92870    -0.04405    -0.20766    -0.05513
  in kB     -27.14434   -28.29308   -23.75396    -0.08772    -0.41352    -0.10978
  external pressure =      -26.40 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.40 kB
  Total+kin.   -27.144     -28.293     -23.754      -0.088      -0.414      -0.110
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925        -0.000465     -0.000098      0.001452
     -4.36816      2.20643      9.09076        -0.000042      0.001474     -0.000910
      0.76779     -1.50740      4.81293        -0.000651     -0.000497      0.000915
     -0.18013     -1.04183      5.12405        -0.000220     -0.000251      0.000271
      0.70327     -1.92676      3.79911        -0.000141     -0.000321     -0.000107
      1.07692     -2.29111      5.51633        -0.000060      0.000006      0.000287
     -1.09942      5.14300      4.81561         0.009737      0.001919      0.015077
     -4.19884     -3.35588      7.81085         0.002021      0.000162      0.002800
     -3.33679     -0.84261      7.91664        -0.002668     -0.001184      0.000627
     -1.68333      0.12372      9.79044        -0.033535     -0.004269      0.017053
     -1.72128      1.34011      2.46286         0.001286     -0.001532     -0.000008
     -1.65897      1.06724      7.30586         0.000669      0.002256     -0.001993
     -0.88638      1.80959      4.88979         0.000102      0.002238      0.001006
     -0.79453      3.51148      6.92430         0.006927      0.013882     -0.001828
     -0.74456     -1.38999      7.80050        -0.001256     -0.000875     -0.002821
     -0.51108     -1.06699     11.91221        -0.169396      0.076850     -0.061405
     -4.57496      1.42801      9.90761        -0.000483     -0.001101      0.001946
      0.76767     -3.51115      7.72611         0.000738     -0.006049     -0.003304
      0.88689      5.51608      6.58286        -0.155630     -0.106274      0.016375
      0.83902      1.15139      2.95212         0.002974     -0.001619     -0.000080
      0.90569     -1.86683      9.83541         0.008409     -0.006729     -0.018493
      0.94654      1.48419      6.78482        -0.000916      0.002186     -0.001384
      1.57805     -4.92788      9.81838         0.000628     -0.003417     -0.006027
      1.91911     -1.13624      7.52886         0.000768      0.000516     -0.002958
      1.82281     -0.45849      4.84301         0.002716      0.001029     -0.003552
     -2.11212      1.00404     12.23492        -0.034642      0.029330      0.019672
     -5.83500     -1.31837      7.22510         0.018231     -0.002627      0.007028
     -1.66085      5.96682      7.20229         0.012566     -0.003964     -0.005307
      3.42798      1.19584      3.55220         0.001934     -0.001880     -0.002347
      3.75571      0.86751      6.55913        -0.000109     -0.002208     -0.001310
      4.56770      3.37787      6.98254         0.007393     -0.019710      0.000124
     -4.60531     -1.81757      8.16265        -0.010208      0.000974     -0.018067
     -1.84811     -0.26502      8.21164         0.003993      0.000855      0.005684
     -1.85404     -0.32870     11.34848         0.462346     -0.010044      0.000660
     -0.64080      5.02025      6.36263        -0.055761     -0.023946     -0.005059
     -0.55494      1.95308      6.48741         0.000591     -0.011070     -0.000481
     -0.51264      1.97708      3.32242        -0.001445      0.000429     -0.000809
      0.73895     -1.95291      8.22894        -0.001221      0.005244      0.013692
      0.77401     -1.94861     11.43914        -0.058385      0.039043      0.007863
      0.93668     -5.00445      8.33226        -0.005486      0.015018      0.012963
      2.12959      0.28845      3.34159        -0.009177      0.005693      0.008066
      4.98307      1.87310      6.45833        -0.002133      0.010561      0.004687
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30108033 eV

  ML energy  without entropy=     -320.30108033  ML energy(sigma->0) =     -320.30108033

      MLFF:  cpu time      0.0200: real time      0.0242
     LOOP+:  cpu time      0.0200: real time      0.0242
 Finite differences progress:
  Degree of freedom: 100/126
  Displacement:        2/  2
  Total:             200/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


 Subroutine INISYM returns: Found  1 space group operations
 (whereof  1 operations are pure point group operations),
 and found     1 'primitive' translations

 
 KPOINTS: auto k-points                           

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    1    1    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.91175   -14.23552   -11.71704    -0.45787    -0.12454    -0.02260
  in kB     -27.70286   -28.34760   -23.33248    -0.91178    -0.24801    -0.04501
  external pressure =      -26.46 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.46 kB
  Total+kin.   -27.703     -28.348     -23.332      -0.912      -0.248      -0.045
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925         0.000046      0.001303      0.000336
     -4.36816      2.20643      9.09076        -0.001005      0.001414     -0.001405
      0.76779     -1.50740      4.81293         0.000333      0.000799     -0.000754
     -0.18013     -1.04183      5.12405         0.000009     -0.000048      0.000043
      0.70327     -1.92676      3.79911         0.000100     -0.000328     -0.000128
      1.07692     -2.29111      5.51633         0.000030      0.000127      0.000200
     -1.09942      5.14300      4.81561        -0.007663     -0.000942     -0.009278
     -4.19884     -3.35588      7.81085         0.001453     -0.001472     -0.001173
     -3.33679     -0.84261      7.91664         0.005047      0.004092      0.002390
     -1.68333      0.12372      9.79044         0.004720      0.045819     -0.055126
     -1.72128      1.34011      2.46286         0.000657     -0.001183     -0.001704
     -1.65897      1.06724      7.30586        -0.001091     -0.002681      0.003341
     -0.88638      1.80959      4.88979        -0.000767     -0.001342     -0.000654
     -0.79453      3.51148      6.92430        -0.005412     -0.009651      0.001567
     -0.74456     -1.38999      7.80050        -0.002509      0.002727      0.002830
     -0.51108     -1.06699     11.91221        -0.079684      0.073507     -0.034870
     -4.57496      1.42801      9.90761         0.001065      0.000943      0.001655
      0.76767     -3.51115      7.72611         0.005495     -0.016987     -0.004160
      0.88689      5.51608      6.58286         0.098355      0.113186     -0.012071
      0.83902      1.15139      2.95212         0.001350      0.000554      0.000463
      0.90569     -1.86683      9.83541         0.004689     -0.003871     -0.011775
      0.94654      1.48419      6.78482        -0.000041     -0.002273     -0.000173
      1.57805     -4.92788      9.81838         0.002259     -0.006962     -0.019197
      1.91911     -1.13624      7.52886        -0.000374     -0.001987     -0.000905
      1.82281     -0.45849      4.84301         0.001050      0.000966     -0.000058
     -2.11212      1.00404     12.23492        -0.028547      0.178960      0.101310
     -5.83500     -1.31837      7.22510         0.011063     -0.000065      0.001746
     -1.66085      5.96682      7.20229        -0.012221      0.006393      0.005538
      3.42798      1.19584      3.55220         0.018232      0.003427     -0.005554
      3.75571      0.86751      6.55913         0.000747     -0.001414     -0.001794
      4.56770      3.37787      6.98254         0.004775     -0.009542     -0.001479
     -4.60531     -1.81757      8.16265        -0.006376     -0.000561      0.004186
     -1.84811     -0.26502      8.21164        -0.001948     -0.004920     -0.009941
     -1.84404     -0.31870     11.34848         0.020050     -0.456373     -0.015877
     -0.64080      5.02025      6.36263         0.040533      0.014315      0.003475
     -0.55494      1.95308      6.48741         0.002075      0.009367     -0.001335
     -0.51264      1.97708      3.32242        -0.000172      0.001599      0.000823
      0.73895     -1.95291      8.22894        -0.000677      0.009570      0.009133
      0.77401     -1.94861     11.43914        -0.035792      0.019927      0.006051
      0.93668     -5.00445      8.33226        -0.030980      0.036066      0.037300
      2.12959      0.28845      3.34159        -0.005302     -0.009692     -0.004030
      4.98307      1.87310      6.45833        -0.003569      0.007235      0.011053
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30111496 eV

  ML energy  without entropy=     -320.30111496  ML energy(sigma->0) =     -320.30111496

      MLFF:  cpu time      0.0216: real time      0.0220
     LOOP+:  cpu time      0.0216: real time      0.0220
 Finite differences progress:
  Degree of freedom: 101/126
  Displacement:        1/  2
  Total:             201/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


 Subroutine INISYM returns: Found  1 space group operations
 (whereof  1 operations are pure point group operations),
 and found     1 'primitive' translations

 
 KPOINTS: auto k-points                           

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    1    1    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.30265   -14.41225   -12.07365    -0.25503    -0.45649     0.15026
  in kB     -26.48995   -28.69953   -24.04261    -0.50786    -0.90902     0.29922
  external pressure =      -26.41 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.41 kB
  Total+kin.   -26.490     -28.700     -24.043      -0.508      -0.909       0.299
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925         0.000018     -0.000865     -0.000540
     -4.36816      2.20643      9.09076         0.001136     -0.001122      0.001783
      0.76779     -1.50740      4.81293         0.000306     -0.001093      0.000804
     -0.18013     -1.04183      5.12405         0.000142     -0.000076     -0.000030
      0.70327     -1.92676      3.79911         0.000073      0.000237      0.000139
      1.07692     -2.29111      5.51633         0.000166     -0.000183     -0.000168
     -1.09942      5.14300      4.81561         0.007201      0.000858      0.009200
     -4.19884     -3.35588      7.81085        -0.001202      0.001682      0.001244
     -3.33679     -0.84261      7.91664        -0.005509     -0.003570     -0.002137
     -1.68333      0.12372      9.79044        -0.004541     -0.046548      0.055247
     -1.72128      1.34011      2.46286        -0.000298      0.001258      0.001464
     -1.65897      1.06724      7.30586         0.001789      0.002371     -0.003437
     -0.88638      1.80959      4.88979         0.000199      0.001810      0.000570
     -0.79453      3.51148      6.92430         0.005069      0.009773     -0.001510
     -0.74456     -1.38999      7.80050         0.001849     -0.003662     -0.002711
     -0.51108     -1.06699     11.91221         0.081801     -0.074052      0.035939
     -4.57496      1.42801      9.90761        -0.000646      0.000175     -0.000395
      0.76767     -3.51115      7.72611        -0.004925      0.016797      0.003848
      0.88689      5.51608      6.58286        -0.103823     -0.116283      0.012190
      0.83902      1.15139      2.95212        -0.001279     -0.000462      0.000246
      0.90569     -1.86683      9.83541        -0.005034      0.003433      0.011699
      0.94654      1.48419      6.78482         0.000369      0.002953     -0.000833
      1.57805     -4.92788      9.81838        -0.002210      0.006883      0.019105
      1.91911     -1.13624      7.52886        -0.000481      0.002575      0.001035
      1.82281     -0.45849      4.84301        -0.000489     -0.001189      0.000081
     -2.11212      1.00404     12.23492         0.026229     -0.170852     -0.094159
     -5.83500     -1.31837      7.22510        -0.011101     -0.000091     -0.002001
     -1.66085      5.96682      7.20229         0.012290     -0.006063     -0.005703
      3.42798      1.19584      3.55220        -0.018107     -0.003135      0.005538
      3.75571      0.86751      6.55913        -0.000465      0.001096      0.001994
      4.56770      3.37787      6.98254        -0.004782      0.009263      0.001548
     -4.60531     -1.81757      8.16265         0.006066      0.000800     -0.004292
     -1.84811     -0.26502      8.21164         0.001867      0.004650      0.010087
     -1.84404     -0.33870     11.34848        -0.014577      0.450883      0.006611
     -0.64080      5.02025      6.36263        -0.041301     -0.014321     -0.003715
     -0.55494      1.95308      6.48741        -0.002037     -0.009079      0.000960
     -0.51264      1.97708      3.32242         0.000247     -0.001224     -0.000656
      0.73895     -1.95291      8.22894        -0.000032     -0.009776     -0.009219
      0.77401     -1.94861     11.43914         0.035711     -0.020373     -0.006114
      0.93668     -5.00445      8.33226         0.030978     -0.035801     -0.036929
      2.12959      0.28845      3.34159         0.005488      0.009866      0.004222
      4.98307      1.87310      6.45833         0.003847     -0.007546     -0.011005
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30113608 eV

  ML energy  without entropy=     -320.30113608  ML energy(sigma->0) =     -320.30113608

      MLFF:  cpu time      0.0194: real time      0.0268
     LOOP+:  cpu time      0.0194: real time      0.0268
 Finite differences progress:
  Degree of freedom: 101/126
  Displacement:        2/  2
  Total:             202/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


 Subroutine INISYM returns: Found  1 space group operations
 (whereof  1 operations are pure point group operations),
 and found     1 'primitive' translations

 
 KPOINTS: auto k-points                           

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    1    1    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.50273   -14.15393   -12.20534    -0.44842    -0.10106     0.09026
  in kB     -26.88837   -28.18513   -24.30484    -0.89295    -0.20125     0.17974
  external pressure =      -26.46 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.46 kB
  Total+kin.   -26.888     -28.185     -24.305      -0.893      -0.201       0.180
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925        -0.001524     -0.000235      0.001105
     -4.36816      2.20643      9.09076         0.001625     -0.001758      0.000190
      0.76779     -1.50740      4.81293        -0.000498     -0.000677      0.000563
     -0.18013     -1.04183      5.12405        -0.000110     -0.000292     -0.000134
      0.70327     -1.92676      3.79911         0.000033     -0.000038     -0.000024
      1.07692     -2.29111      5.51633         0.000129     -0.000551      0.000384
     -1.09942      5.14300      4.81561        -0.000193     -0.001058      0.003930
     -4.19884     -3.35588      7.81085        -0.001732     -0.002712     -0.000631
     -3.33679     -0.84261      7.91664        -0.015574     -0.007679     -0.010733
     -1.68333      0.12372      9.79044        -0.019412     -0.053906      0.207698
     -1.72128      1.34011      2.46286        -0.000839      0.000229     -0.002245
     -1.65897      1.06724      7.30586         0.003391      0.009008     -0.015966
     -0.88638      1.80959      4.88979         0.000031      0.001025     -0.002219
     -0.79453      3.51148      6.92430         0.000902      0.003269     -0.000828
     -0.74456     -1.38999      7.80050         0.011372     -0.012715     -0.011421
     -0.51108     -1.06699     11.91221         0.060812     -0.034107      0.057280
     -4.57496      1.42801      9.90761        -0.001127      0.001922      0.002120
      0.76767     -3.51115      7.72611         0.006170     -0.015882     -0.001252
      0.88689      5.51608      6.58286        -0.012998     -0.009661      0.031579
      0.83902      1.15139      2.95212         0.001720     -0.000471      0.000496
      0.90569     -1.86683      9.83541        -0.000686     -0.001853      0.008622
      0.94654      1.48419      6.78482         0.003449      0.001739     -0.001919
      1.57805     -4.92788      9.81838         0.001019     -0.003788     -0.009715
      1.91911     -1.13624      7.52886         0.002632     -0.000870     -0.000905
      1.82281     -0.45849      4.84301         0.002353      0.001391     -0.001434
     -2.11212      1.00404     12.23492        -0.017678      0.098400      0.092884
     -5.83500     -1.31837      7.22510        -0.009106     -0.000015     -0.001841
     -1.66085      5.96682      7.20229         0.001239      0.001374      0.000695
      3.42798      1.19584      3.55220         0.012614      0.000542     -0.003579
      3.75571      0.86751      6.55913         0.001777      0.000781     -0.001727
      4.56770      3.37787      6.98254        -0.002584      0.005157     -0.000813
     -4.60531     -1.81757      8.16265         0.013855      0.007445      0.001403
     -1.84811     -0.26502      8.21164         0.004421      0.006955      0.072452
     -1.84404     -0.32870     11.35848        -0.005215     -0.016295     -0.443932
     -0.64080      5.02025      6.36263        -0.002437     -0.000815     -0.002942
     -0.55494      1.95308      6.48741        -0.006832     -0.008648      0.007427
     -0.51264      1.97708      3.32242         0.000291      0.001200      0.000901
      0.73895     -1.95291      8.22894        -0.013358      0.014448      0.000758
      0.77401     -1.94861     11.43914         0.014046     -0.007792     -0.009177
      0.93668     -5.00445      8.33226        -0.023066      0.031285      0.025035
      2.12959      0.28845      3.34159        -0.008082     -0.002883      0.000220
      4.98307      1.87310      6.45833        -0.000830     -0.001466      0.007696
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30116112 eV

  ML energy  without entropy=     -320.30116112  ML energy(sigma->0) =     -320.30116112

      MLFF:  cpu time      0.0195: real time      0.0356
     LOOP+:  cpu time      0.0195: real time      0.0356
 Finite differences progress:
  Degree of freedom: 102/126
  Displacement:        1/  2
  Total:             203/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


 Subroutine INISYM returns: Found  1 space group operations
 (whereof  1 operations are pure point group operations),
 and found     1 'primitive' translations

 
 KPOINTS: auto k-points                           

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    1    1    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.72292   -14.49212   -11.57667    -0.26772    -0.49277     0.03595
  in kB     -27.32684   -28.85857   -23.05296    -0.53311    -0.98126     0.07159
  external pressure =      -26.41 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.41 kB
  Total+kin.   -27.327     -28.859     -23.053      -0.533      -0.981       0.072
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925         0.001592      0.000663     -0.001312
     -4.36816      2.20643      9.09076        -0.001498      0.002056      0.000202
      0.76779     -1.50740      4.81293         0.001141      0.000385     -0.000518
     -0.18013     -1.04183      5.12405         0.000261      0.000170      0.000150
      0.70327     -1.92676      3.79911         0.000137     -0.000054      0.000034
      1.07692     -2.29111      5.51633         0.000066      0.000493     -0.000350
     -1.09942      5.14300      4.81561        -0.000298      0.000989     -0.004121
     -4.19884     -3.35588      7.81085         0.002008      0.002962      0.000695
     -3.33679     -0.84261      7.91664         0.015359      0.008344      0.011106
     -1.68333      0.12372      9.79044         0.021223      0.058527     -0.222393
     -1.72128      1.34011      2.46286         0.001207     -0.000167      0.002013
     -1.65897      1.06724      7.30586        -0.002739     -0.009445      0.016044
     -0.88638      1.80959      4.88979        -0.000610     -0.000588      0.002161
     -0.79453      3.51148      6.92430        -0.001314     -0.003267      0.000908
     -0.74456     -1.38999      7.80050        -0.012217      0.011972      0.011695
     -0.51108     -1.06699     11.91221        -0.060227      0.033397     -0.057944
     -4.57496      1.42801      9.90761         0.001597     -0.000830     -0.000877
      0.76767     -3.51115      7.72611        -0.005650      0.015823      0.000964
      0.88689      5.51608      6.58286         0.014048      0.010440     -0.032511
      0.83902      1.15139      2.95212        -0.001663      0.000566      0.000216
      0.90569     -1.86683      9.83541         0.000300      0.001479     -0.008753
      0.94654      1.48419      6.78482        -0.003167     -0.001087      0.000940
      1.57805     -4.92788      9.81838        -0.000961      0.003705      0.009668
      1.91911     -1.13624      7.52886        -0.003536      0.001476      0.001045
      1.82281     -0.45849      4.84301        -0.001802     -0.001607      0.001468
     -2.11212      1.00404     12.23492         0.016858     -0.094717     -0.091625
     -5.83500     -1.31837      7.22510         0.009130     -0.000121      0.001596
     -1.66085      5.96682      7.20229        -0.001269     -0.001002     -0.000825
      3.42798      1.19584      3.55220        -0.012587     -0.000258      0.003602
      3.75571      0.86751      6.55913        -0.001497     -0.001113      0.001931
      4.56770      3.37787      6.98254         0.002623     -0.005500      0.000887
     -4.60531     -1.81757      8.16265        -0.014328     -0.007309     -0.001443
     -1.84811     -0.26502      8.21164        -0.004507     -0.007193     -0.073266
     -1.84404     -0.32870     11.33848         0.002463      0.006057      0.458979
     -0.64080      5.02025      6.36263         0.002056      0.000872      0.002735
     -0.55494      1.95308      6.48741         0.006958      0.009099     -0.007898
     -0.51264      1.97708      3.32242        -0.000216     -0.000822     -0.000727
      0.73895     -1.95291      8.22894         0.012830     -0.014824     -0.000832
      0.77401     -1.94861     11.43914        -0.014339      0.007277      0.009139
      0.93668     -5.00445      8.33226         0.023168     -0.031068     -0.025047
      2.12959      0.28845      3.34159         0.008298      0.003043     -0.000048
      4.98307      1.87310      6.45833         0.001104      0.001179     -0.007687
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30111188 eV

  ML energy  without entropy=     -320.30111188  ML energy(sigma->0) =     -320.30111188

      MLFF:  cpu time      0.0196: real time      0.0249
     LOOP+:  cpu time      0.0196: real time      0.0249
 Finite differences progress:
  Degree of freedom: 102/126
  Displacement:        2/  2
  Total:             204/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


 Subroutine INISYM returns: Found  1 space group operations
 (whereof  1 operations are pure point group operations),
 and found     1 'primitive' translations

 
 KPOINTS: auto k-points                           

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    1    1    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.31771   -14.38932   -12.05505    -0.13164    -0.33389     0.16240
  in kB     -26.51993   -28.65386   -24.00556    -0.26214    -0.66489     0.32340
  external pressure =      -26.39 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.39 kB
  Total+kin.   -26.520     -28.654     -24.006      -0.262      -0.665       0.323
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925         0.000362     -0.001249     -0.003064
     -4.36816      2.20643      9.09076        -0.000176      0.000435     -0.000289
      0.76779     -1.50740      4.81293         0.001984      0.001995     -0.001152
     -0.18013     -1.04183      5.12405        -0.000085      0.000031      0.000278
      0.70327     -1.92676      3.79911         0.001174      0.000194     -0.002052
      1.07692     -2.29111      5.51633        -0.000074     -0.000442      0.000095
     -1.09942      5.14300      4.81561         0.046768     -0.004378      0.061351
     -4.19884     -3.35588      7.81085         0.002089     -0.002513     -0.003508
     -3.33679     -0.84261      7.91664         0.006272      0.003120     -0.001031
     -1.68333      0.12372      9.79044        -0.008009     -0.008934      0.015625
     -1.72128      1.34011      2.46286        -0.001562      0.000321     -0.000846
     -1.65897      1.06724      7.30586         0.000563     -0.001773      0.002354
     -0.88638      1.80959      4.88979        -0.000490     -0.000684     -0.000141
     -0.79453      3.51148      6.92430         0.030777      0.020244     -0.007587
     -0.74456     -1.38999      7.80050        -0.001678      0.000394      0.002661
     -0.51108     -1.06699     11.91221        -0.017812      0.001242     -0.002417
     -4.57496      1.42801      9.90761         0.002026      0.000219      0.001316
      0.76767     -3.51115      7.72611         0.001260     -0.001226     -0.000440
      0.88689      5.51608      6.58286         0.229552      0.064523      0.030434
      0.83902      1.15139      2.95212        -0.007841      0.009292      0.003080
      0.90569     -1.86683      9.83541        -0.002537      0.000728      0.001041
      0.94654      1.48419      6.78482         0.002975     -0.000302      0.000507
      1.57805     -4.92788      9.81838         0.000579     -0.000719     -0.001527
      1.91911     -1.13624      7.52886        -0.000672      0.000587      0.001098
      1.82281     -0.45849      4.84301        -0.002811      0.000114      0.012710
     -2.11212      1.00404     12.23492        -0.002689     -0.018120     -0.008220
     -5.83500     -1.31837      7.22510        -0.003630      0.000371     -0.003949
     -1.66085      5.96682      7.20229         0.111913     -0.074382     -0.069144
      3.42798      1.19584      3.55220         0.011181      0.010095      0.004759
      3.75571      0.86751      6.55913         0.000374      0.000406      0.000989
      4.56770      3.37787      6.98254        -0.002134      0.001592     -0.000953
     -4.60531     -1.81757      8.16265        -0.006968     -0.000846      0.010035
     -1.84811     -0.26502      8.21164         0.000007      0.000799     -0.013457
     -1.84404     -0.32870     11.34848         0.055611      0.040975     -0.002300
     -0.63080      5.02025      6.36263        -0.458159     -0.011213     -0.004915
     -0.55494      1.95308      6.48741        -0.003213      0.002428     -0.001068
     -0.51264      1.97708      3.32242         0.004507     -0.002046     -0.000217
      0.73895     -1.95291      8.22894         0.000946     -0.000325     -0.001101
      0.77401     -1.94861     11.43914         0.012728     -0.005703      0.000647
      0.93668     -5.00445      8.33226        -0.008806      0.006143      0.007010
      2.12959      0.28845      3.34159         0.004258     -0.030805     -0.027558
      4.98307      1.87310      6.45833         0.001439     -0.000593      0.000948
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30111317 eV

  ML energy  without entropy=     -320.30111317  ML energy(sigma->0) =     -320.30111317

      MLFF:  cpu time      0.0203: real time      0.0232
     LOOP+:  cpu time      0.0203: real time      0.0232
 Finite differences progress:
  Degree of freedom: 103/126
  Displacement:        1/  2
  Total:             205/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


 Subroutine INISYM returns: Found  1 space group operations
 (whereof  1 operations are pure point group operations),
 and found     1 'primitive' translations

 
 KPOINTS: auto k-points                           

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    1    1    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.89277   -14.25955   -11.74010    -0.57765    -0.25022    -0.03310
  in kB     -27.66506   -28.39545   -23.37839    -1.15029    -0.49828    -0.06591
  external pressure =      -26.48 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.48 kB
  Total+kin.   -27.665     -28.395     -23.378      -1.150      -0.498      -0.066
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925        -0.000324      0.001690      0.002870
     -4.36816      2.20643      9.09076         0.000301     -0.000138      0.000662
      0.76779     -1.50740      4.81293        -0.001323     -0.002280      0.001201
     -0.18013     -1.04183      5.12405         0.000242     -0.000152     -0.000271
      0.70327     -1.92676      3.79911        -0.001019     -0.000292      0.002060
      1.07692     -2.29111      5.51633         0.000275      0.000395     -0.000073
     -1.09942      5.14300      4.81561        -0.046338      0.004344     -0.061395
     -4.19884     -3.35588      7.81085        -0.001818      0.002690      0.003579
     -3.33679     -0.84261      7.91664        -0.006628     -0.002544      0.001349
     -1.68333      0.12372      9.79044         0.008120      0.008763     -0.015444
     -1.72128      1.34011      2.46286         0.001928     -0.000266      0.000613
     -1.65897      1.06724      7.30586         0.000089      0.001336     -0.002335
     -0.88638      1.80959      4.88979        -0.000082      0.001105     -0.000031
     -0.79453      3.51148      6.92430        -0.030569     -0.018625      0.007161
     -0.74456     -1.38999      7.80050         0.000970     -0.001268     -0.002506
     -0.51108     -1.06699     11.91221         0.017488     -0.001623      0.002452
     -4.57496      1.42801      9.90761        -0.001587      0.000851     -0.000032
      0.76767     -3.51115      7.72611        -0.000707      0.001101      0.000147
      0.88689      5.51608      6.58286        -0.215667     -0.059254     -0.028633
      0.83902      1.15139      2.95212         0.007921     -0.009228     -0.002396
      0.90569     -1.86683      9.83541         0.002126     -0.001114     -0.001067
      0.94654      1.48419      6.78482        -0.002589      0.000975     -0.001528
      1.57805     -4.92788      9.81838        -0.000527      0.000652      0.001488
      1.91911     -1.13624      7.52886        -0.000182      0.000021     -0.000970
      1.82281     -0.45849      4.84301         0.003385     -0.000375     -0.012743
     -2.11212      1.00404     12.23492         0.002620      0.017564      0.008200
     -5.83500     -1.31837      7.22510         0.003492     -0.000506      0.003629
     -1.66085      5.96682      7.20229        -0.114207      0.078616      0.072431
      3.42798      1.19584      3.55220        -0.011168     -0.009900     -0.004789
      3.75571      0.86751      6.55913        -0.000099     -0.000735     -0.000777
      4.56770      3.37787      6.98254         0.002114     -0.001836      0.001050
     -4.60531     -1.81757      8.16265         0.006606      0.001057     -0.010061
     -1.84811     -0.26502      8.21164        -0.000123     -0.001078      0.013373
     -1.84404     -0.32870     11.34848        -0.054957     -0.040856      0.002192
     -0.65080      5.02025      6.36263         0.444146     -0.000043     -0.000738
     -0.55494      1.95308      6.48741         0.003240     -0.002007      0.000706
     -0.51264      1.97708      3.32242        -0.004443      0.002477      0.000433
      0.73895     -1.95291      8.22894        -0.001607      0.000038      0.000990
      0.77401     -1.94861     11.43914        -0.012860      0.005146     -0.000741
      0.93668     -5.00445      8.33226         0.009005     -0.006162     -0.007028
      2.12959      0.28845      3.34159        -0.004088      0.031192      0.027923
      4.98307      1.87310      6.45833        -0.001155      0.000267     -0.000952
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30116286 eV

  ML energy  without entropy=     -320.30116286  ML energy(sigma->0) =     -320.30116286

      MLFF:  cpu time      0.0193: real time      0.0407
     LOOP+:  cpu time      0.0193: real time      0.0407
 Finite differences progress:
  Degree of freedom: 103/126
  Displacement:        2/  2
  Total:             206/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


 Subroutine INISYM returns: Found  1 space group operations
 (whereof  1 operations are pure point group operations),
 and found     1 'primitive' translations

 
 KPOINTS: auto k-points                           

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    1    1    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.36987   -14.60761   -11.83162    -0.41824    -0.07830     0.01523
  in kB     -26.62380   -29.08855   -23.56064    -0.83286    -0.15592     0.03033
  external pressure =      -26.42 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.42 kB
  Total+kin.   -26.624     -29.089     -23.561      -0.833      -0.156       0.030
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925        -0.007721      0.006986      0.004407
     -4.36816      2.20643      9.09076         0.001152      0.003141     -0.002205
      0.76779     -1.50740      4.81293        -0.001969     -0.002750      0.000678
     -0.18013     -1.04183      5.12405         0.000258      0.000099     -0.000574
      0.70327     -1.92676      3.79911        -0.000738     -0.000504      0.001065
      1.07692     -2.29111      5.51633         0.000005      0.000106     -0.000096
     -1.09942      5.14300      4.81561        -0.004993      0.032347     -0.018732
     -4.19884     -3.35588      7.81085         0.000011      0.002401     -0.001315
     -3.33679     -0.84261      7.91664        -0.001460     -0.000248      0.002009
     -1.68333      0.12372      9.79044        -0.003266     -0.003240      0.007694
     -1.72128      1.34011      2.46286         0.000617     -0.001150     -0.002815
     -1.65897      1.06724      7.30586        -0.007157     -0.019547      0.007650
     -0.88638      1.80959      4.88979         0.000778     -0.012542     -0.021115
     -0.79453      3.51148      6.92430         0.018446      0.221953     -0.071835
     -0.74456     -1.38999      7.80050        -0.000719     -0.002957      0.001800
     -0.51108     -1.06699     11.91221        -0.007311      0.000691     -0.000856
     -4.57496      1.42801      9.90761         0.001066     -0.001887      0.002577
      0.76767     -3.51115      7.72611        -0.000541     -0.003522     -0.000570
      0.88689      5.51608      6.58286         0.064536      0.050282      0.010503
      0.83902      1.15139      2.95212         0.011229     -0.009760     -0.005353
      0.90569     -1.86683      9.83541        -0.000974      0.000207      0.000600
      0.94654      1.48419      6.78482         0.017209     -0.018129     -0.001522
      1.57805     -4.92788      9.81838        -0.001216     -0.001444     -0.002589
      1.91911     -1.13624      7.52886         0.000693     -0.001585     -0.000113
      1.82281     -0.45849      4.84301         0.005591     -0.000695     -0.014113
     -2.11212      1.00404     12.23492        -0.001852     -0.003469     -0.001661
     -5.83500     -1.31837      7.22510        -0.000352      0.000482      0.000147
     -1.66085      5.96682      7.20229        -0.079479      0.100154      0.066736
      3.42798      1.19584      3.55220        -0.006360     -0.009265     -0.006385
      3.75571      0.86751      6.55913         0.001354     -0.001264     -0.001830
      4.56770      3.37787      6.98254        -0.000105      0.000652     -0.000708
     -4.60531     -1.81757      8.16265         0.000314     -0.003828     -0.001091
     -1.84811     -0.26502      8.21164         0.004945      0.011035     -0.013116
     -1.84404     -0.32870     11.34848         0.023769      0.014059     -0.000903
     -0.64080      5.03025      6.36263        -0.003585     -0.474254     -0.001948
     -0.55494      1.95308      6.48741        -0.006876      0.080996      0.008643
     -0.51264      1.97708      3.32242        -0.008688      0.005487      0.016805
      0.73895     -1.95291      8.22894        -0.000369      0.001529     -0.000453
      0.77401     -1.94861     11.43914         0.003214     -0.003639     -0.000779
      0.93668     -5.00445      8.33226         0.005311      0.008228      0.004269
      2.12959      0.28845      3.34159        -0.014808      0.034356      0.034876
      4.98307      1.87310      6.45833         0.000042      0.000488      0.002216
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30101087 eV

  ML energy  without entropy=     -320.30101087  ML energy(sigma->0) =     -320.30101087

      MLFF:  cpu time      0.0197: real time      0.0249
     LOOP+:  cpu time      0.0197: real time      0.0249
 Finite differences progress:
  Degree of freedom: 104/126
  Displacement:        1/  2
  Total:             207/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


 Subroutine INISYM returns: Found  1 space group operations
 (whereof  1 operations are pure point group operations),
 and found     1 'primitive' translations

 
 KPOINTS: auto k-points                           

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    1    1    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.85195   -14.03176   -11.96322    -0.29619    -0.51781     0.10940
  in kB     -27.58379   -27.94185   -23.82270    -0.58980    -1.03113     0.21785
  external pressure =      -26.45 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.45 kB
  Total+kin.   -27.584     -27.942     -23.823      -0.590      -1.031       0.218
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925         0.007856     -0.006622     -0.004603
     -4.36816      2.20643      9.09076        -0.001035     -0.002799      0.002569
      0.76779     -1.50740      4.81293         0.002619      0.002470     -0.000643
     -0.18013     -1.04183      5.12405        -0.000083     -0.000217      0.000569
      0.70327     -1.92676      3.79911         0.000926      0.000415     -0.001076
      1.07692     -2.29111      5.51633         0.000194     -0.000152      0.000110
     -1.09942      5.14300      4.81561         0.004893     -0.032884      0.020147
     -4.19884     -3.35588      7.81085         0.000254     -0.002269      0.001403
     -3.33679     -0.84261      7.91664         0.001132      0.000880     -0.001768
     -1.68333      0.12372      9.79044         0.003480      0.003219     -0.007758
     -1.72128      1.34011      2.46286        -0.000217      0.001216      0.002630
     -1.65897      1.06724      7.30586         0.007901      0.019356     -0.007746
     -0.88638      1.80959      4.88979        -0.001337      0.013116      0.021296
     -0.79453      3.51148      6.92430        -0.020367     -0.236017      0.077880
     -0.74456     -1.38999      7.80050         0.000010      0.002116     -0.001674
     -0.51108     -1.06699     11.91221         0.007162     -0.001079      0.000916
     -4.57496      1.42801      9.90761        -0.000620      0.002996     -0.001329
      0.76767     -3.51115      7.72611         0.001080      0.003392      0.000277
      0.88689      5.51608      6.58286        -0.064352     -0.051285     -0.010840
      0.83902      1.15139      2.95212        -0.011169      0.009852      0.006074
      0.90569     -1.86683      9.83541         0.000595     -0.000604     -0.000652
      0.94654      1.48419      6.78482        -0.017089      0.019043      0.000485
      1.57805     -4.92788      9.81838         0.001255      0.001388      0.002556
      1.91911     -1.13624      7.52886        -0.001555      0.002222      0.000231
      1.82281     -0.45849      4.84301        -0.005025      0.000466      0.014111
     -2.11212      1.00404     12.23492         0.001804      0.003121      0.001731
     -5.83500     -1.31837      7.22510         0.000245     -0.000624     -0.000455
     -1.66085      5.96682      7.20229         0.076008     -0.098128     -0.063862
      3.42798      1.19584      3.55220         0.006314      0.009482      0.006379
      3.75571      0.86751      6.55913        -0.001103      0.000939      0.002040
      4.56770      3.37787      6.98254         0.000113     -0.000931      0.000804
     -4.60531     -1.81757      8.16265        -0.000662      0.004052      0.001127
     -1.84811     -0.26502      8.21164        -0.005111     -0.011465      0.013256
     -1.84404     -0.32870     11.34848        -0.023724     -0.014580      0.000783
     -0.64080      5.01025      6.36263         0.007539      0.488344     -0.009236
     -0.55494      1.95308      6.48741         0.006948     -0.081521     -0.008979
     -0.51264      1.97708      3.32242         0.008768     -0.005040     -0.016778
      0.73895     -1.95291      8.22894        -0.000291     -0.001815      0.000354
      0.77401     -1.94861     11.43914        -0.003460      0.003152      0.000697
      0.93668     -5.00445      8.33226        -0.005014     -0.008298     -0.004343
      2.12959      0.28845      3.34159         0.014877     -0.034097     -0.034464
      4.98307      1.87310      6.45833         0.000242     -0.000807     -0.002222
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30096361 eV

  ML energy  without entropy=     -320.30096361  ML energy(sigma->0) =     -320.30096361

      MLFF:  cpu time      0.0197: real time      0.0239
     LOOP+:  cpu time      0.0197: real time      0.0239
 Finite differences progress:
  Degree of freedom: 104/126
  Displacement:        2/  2
  Total:             208/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


 Subroutine INISYM returns: Found  1 space group operations
 (whereof  1 operations are pure point group operations),
 and found     1 'primitive' translations

 
 KPOINTS: auto k-points                           

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    1    1    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.51945   -14.11410   -12.25289    -0.41163    -0.21906    -0.11428
  in kB     -26.92167   -28.10580   -24.39952    -0.81968    -0.43623    -0.22757
  external pressure =      -26.48 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.48 kB
  Total+kin.   -26.922     -28.106     -24.400      -0.820      -0.436      -0.228
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925         0.000546      0.000105      0.003442
     -4.36816      2.20643      9.09076        -0.000634     -0.001993      0.001174
      0.76779     -1.50740      4.81293        -0.001730     -0.002920      0.000736
     -0.18013     -1.04183      5.12405         0.000204      0.000130     -0.000405
      0.70327     -1.92676      3.79911        -0.001590     -0.000003      0.001379
      1.07692     -2.29111      5.51633         0.000166      0.000357      0.000132
     -1.09942      5.14300      4.81561         0.060703     -0.017074      0.226841
     -4.19884     -3.35588      7.81085         0.004726     -0.017302     -0.011632
     -3.33679     -0.84261      7.91664         0.015446      0.009722     -0.010560
     -1.68333      0.12372      9.79044         0.000577     -0.001158      0.004816
     -1.72128      1.34011      2.46286        -0.000289     -0.002958     -0.001094
     -1.65897      1.06724      7.30586         0.004554      0.007610     -0.002342
     -0.88638      1.80959      4.88979         0.001725     -0.000056      0.008378
     -0.79453      3.51148      6.92430        -0.007398     -0.073901      0.057632
     -0.74456     -1.38999      7.80050         0.003176     -0.000205     -0.000672
     -0.51108     -1.06699     11.91221        -0.004574      0.000305     -0.000927
     -4.57496      1.42801      9.90761         0.000076      0.003601      0.001455
      0.76767     -3.51115      7.72611        -0.000084     -0.001721     -0.000119
      0.88689      5.51608      6.58286         0.026334      0.009422      0.034390
      0.83902      1.15139      2.95212         0.010659     -0.012056     -0.001636
      0.90569     -1.86683      9.83541        -0.001230     -0.000297     -0.002023
      0.94654      1.48419      6.78482        -0.004075      0.005120     -0.000885
      1.57805     -4.92788      9.81838        -0.001295     -0.001074     -0.001425
      1.91911     -1.13624      7.52886        -0.000099      0.000786     -0.001549
      1.82281     -0.45849      4.84301         0.003586      0.001167     -0.007846
     -2.11212      1.00404     12.23492        -0.001661     -0.001269      0.000403
     -5.83500     -1.31837      7.22510        -0.009728      0.001304     -0.015919
     -1.66085      5.96682      7.20229        -0.070294      0.063821      0.083432
      3.42798      1.19584      3.55220        -0.006818     -0.009826     -0.004669
      3.75571      0.86751      6.55913        -0.001090     -0.000939     -0.001588
      4.56770      3.37787      6.98254        -0.002566     -0.002115     -0.001354
     -4.60531     -1.81757      8.16265        -0.010491     -0.000635      0.074477
     -1.84811     -0.26502      8.21164        -0.013707     -0.008898      0.000784
     -1.84404     -0.32870     11.34848         0.004875      0.003361     -0.002903
     -0.64080      5.02025      6.37263         0.002261      0.002255     -0.460298
     -0.55494      1.95308      6.48741         0.000571     -0.015035     -0.007778
     -0.51264      1.97708      3.32242        -0.005489      0.019046      0.000358
      0.73895     -1.95291      8.22894        -0.001219      0.000360      0.000455
      0.77401     -1.94861     11.43914         0.011987      0.001607      0.007218
      0.93668     -5.00445      8.33226         0.005871      0.005067      0.000476
      2.12959      0.28845      3.34159        -0.013790      0.034632      0.027593
      4.98307      1.87310      6.45833         0.001807      0.001661      0.002051
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30107794 eV

  ML energy  without entropy=     -320.30107794  ML energy(sigma->0) =     -320.30107794

      MLFF:  cpu time      0.0194: real time      0.0429
     LOOP+:  cpu time      0.0194: real time      0.0429
 Finite differences progress:
  Degree of freedom: 105/126
  Displacement:        1/  2
  Total:             209/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


 Subroutine INISYM returns: Found  1 space group operations
 (whereof  1 operations are pure point group operations),
 and found     1 'primitive' translations

 
 KPOINTS: auto k-points                           

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    1    1    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.70361   -14.53581   -11.53020    -0.30594    -0.37143     0.24923
  in kB     -27.28840   -28.94557   -22.96041    -0.60922    -0.73964     0.49630
  external pressure =      -26.40 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.40 kB
  Total+kin.   -27.288     -28.946     -22.960      -0.609      -0.740       0.496
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925        -0.000505      0.000345     -0.003625
     -4.36816      2.20643      9.09076         0.000767      0.002318     -0.000800
      0.76779     -1.50740      4.81293         0.002407      0.002625     -0.000708
     -0.18013     -1.04183      5.12405        -0.000047     -0.000253      0.000415
      0.70327     -1.92676      3.79911         0.001738     -0.000095     -0.001374
      1.07692     -2.29111      5.51633         0.000033     -0.000405     -0.000110
     -1.09942      5.14300      4.81561        -0.066176      0.018392     -0.242112
     -4.19884     -3.35588      7.81085        -0.004523      0.017724      0.011853
     -3.33679     -0.84261      7.91664        -0.016060     -0.009276      0.010942
     -1.68333      0.12372      9.79044        -0.000392      0.001094     -0.004893
     -1.72128      1.34011      2.46286         0.000688      0.003062      0.000890
     -1.65897      1.06724      7.30586        -0.003922     -0.008044      0.002332
     -0.88638      1.80959      4.88979        -0.002309      0.000563     -0.008532
     -0.79453      3.51148      6.92430         0.006908      0.073238     -0.058380
     -0.74456     -1.38999      7.80050        -0.003920     -0.000675      0.000797
     -0.51108     -1.06699     11.91221         0.004498     -0.000706      0.001003
     -4.57496      1.42801      9.90761         0.000339     -0.002558     -0.000207
      0.76767     -3.51115      7.72611         0.000627      0.001627     -0.000169
      0.88689      5.51608      6.58286        -0.027712     -0.010041     -0.035499
      0.83902      1.15139      2.95212        -0.010619      0.012181      0.002338
      0.90569     -1.86683      9.83541         0.000876     -0.000103      0.002004
      0.94654      1.48419      6.78482         0.004442     -0.004475     -0.000137
      1.57805     -4.92788      9.81838         0.001342      0.001026      0.001413
      1.91911     -1.13624      7.52886        -0.000750     -0.000178      0.001669
      1.82281     -0.45849      4.84301        -0.002993     -0.001443      0.007797
     -2.11212      1.00404     12.23492         0.001616      0.000948     -0.000313
     -5.83500     -1.31837      7.22510         0.009739     -0.001457      0.015757
     -1.66085      5.96682      7.20229         0.067776     -0.061150     -0.082928
      3.42798      1.19584      3.55220         0.006799      0.010049      0.004673
      3.75571      0.86751      6.55913         0.001365      0.000605      0.001799
      4.56770      3.37787      6.98254         0.002626      0.001866      0.001478
     -4.60531     -1.81757      8.16265         0.010124      0.000889     -0.075355
     -1.84811     -0.26502      8.21164         0.013741      0.008675     -0.000676
     -1.84404     -0.32870     11.34848        -0.005001     -0.003829      0.002775
     -0.64080      5.02025      6.35263         0.006498     -0.004970      0.476562
     -0.55494      1.95308      6.48741        -0.000510      0.015388      0.007455
     -0.51264      1.97708      3.32242         0.005568     -0.018813     -0.000151
      0.73895     -1.95291      8.22894         0.000551     -0.000650     -0.000552
      0.77401     -1.94861     11.43914        -0.012377     -0.002119     -0.007384
      0.93668     -5.00445      8.33226        -0.005589     -0.005174     -0.000574
      2.12959      0.28845      3.34159         0.013869     -0.034207     -0.027404
      4.98307      1.87310      6.45833        -0.001532     -0.001994     -0.002070
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30102527 eV

  ML energy  without entropy=     -320.30102527  ML energy(sigma->0) =     -320.30102527

      MLFF:  cpu time      0.0213: real time      0.0217
     LOOP+:  cpu time      0.0213: real time      0.0217
 Finite differences progress:
  Degree of freedom: 105/126
  Displacement:        2/  2
  Total:             210/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


 Subroutine INISYM returns: Found  1 space group operations
 (whereof  1 operations are pure point group operations),
 and found     1 'primitive' translations

 
 KPOINTS: auto k-points                           

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    1    1    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.29401   -14.39713   -12.00476    -0.58592    -0.26672     0.20469
  in kB     -26.47273   -28.66942   -23.90542    -1.16675    -0.53113     0.40760
  external pressure =      -26.35 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.35 kB
  Total+kin.   -26.473     -28.669     -23.905      -1.167      -0.531       0.408
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925         0.039981     -0.033226     -0.004294
     -4.36816      2.20643      9.09076         0.000179      0.000662     -0.000229
      0.76779     -1.50740      4.81293        -0.002876     -0.003410     -0.001548
     -0.18013     -1.04183      5.12405        -0.000627      0.000001      0.000097
      0.70327     -1.92676      3.79911         0.000197     -0.001031     -0.000938
      1.07692     -2.29111      5.51633         0.000263     -0.000565      0.000302
     -1.09942      5.14300      4.81561        -0.000994      0.001563     -0.001531
     -4.19884     -3.35588      7.81085         0.001113      0.001421     -0.003009
     -3.33679     -0.84261      7.91664        -0.009686     -0.008640      0.002884
     -1.68333      0.12372      9.79044         0.000324     -0.004801      0.016239
     -1.72128      1.34011      2.46286        -0.002164     -0.000161     -0.002867
     -1.65897      1.06724      7.30586         0.123945      0.068733     -0.066316
     -0.88638      1.80959      4.88979         0.039612      0.002910      0.040651
     -0.79453      3.51148      6.92430         0.034829     -0.030272     -0.008834
     -0.74456     -1.38999      7.80050         0.010141     -0.013436      0.001179
     -0.51108     -1.06699     11.91221        -0.000147     -0.001260      0.001147
     -4.57496      1.42801      9.90761        -0.000668      0.000018      0.002055
      0.76767     -3.51115      7.72611         0.001133      0.000477     -0.000267
      0.88689      5.51608      6.58286         0.003583      0.001691      0.000761
      0.83902      1.15139      2.95212         0.005162     -0.001663     -0.001969
      0.90569     -1.86683      9.83541         0.000910     -0.000041     -0.000622
      0.94654      1.48419      6.78482         0.269033     -0.072461      0.047752
      1.57805     -4.92788      9.81838        -0.001662     -0.000589      0.000573
      1.91911     -1.13624      7.52886        -0.001405      0.014700     -0.004780
      1.82281     -0.45849      4.84301        -0.000990      0.010562      0.011786
     -2.11212      1.00404     12.23492        -0.000296     -0.000070      0.001484
     -5.83500     -1.31837      7.22510        -0.002037     -0.000586     -0.001020
     -1.66085      5.96682      7.20229        -0.000303      0.002794      0.001658
      3.42798      1.19584      3.55220        -0.000678      0.000228      0.001317
      3.75571      0.86751      6.55913        -0.012379     -0.000057      0.001314
      4.56770      3.37787      6.98254        -0.002182     -0.001532     -0.000721
     -4.60531     -1.81757      8.16265         0.005226      0.003887      0.000644
     -1.84811     -0.26502      8.21164         0.005894      0.034940     -0.024859
     -1.84404     -0.32870     11.34848        -0.000637      0.001839     -0.006952
     -0.64080      5.02025      6.36263        -0.003456     -0.006898      0.000440
     -0.54494      1.95308      6.48741        -0.496933      0.036143     -0.004251
     -0.51264      1.97708      3.32242        -0.004933      0.000611      0.007353
      0.73895     -1.95291      8.22894        -0.008684     -0.003244      0.002843
      0.77401     -1.94861     11.43914         0.000986      0.000206      0.000653
      0.93668     -5.00445      8.33226         0.001118     -0.000207     -0.001049
      2.12959      0.28845      3.34159         0.001275     -0.001783     -0.008100
      4.98307      1.87310      6.45833         0.008832      0.002549      0.001023
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30092150 eV

  ML energy  without entropy=     -320.30092150  ML energy(sigma->0) =     -320.30092150

      MLFF:  cpu time      0.0194: real time      0.0338
     LOOP+:  cpu time      0.0194: real time      0.0338
 Finite differences progress:
  Degree of freedom: 106/126
  Displacement:        1/  2
  Total:             211/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


 Subroutine INISYM returns: Found  1 space group operations
 (whereof  1 operations are pure point group operations),
 and found     1 'primitive' translations

 
 KPOINTS: auto k-points                           

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    1    1    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.91389   -14.25071   -11.79080    -0.13205    -0.32933    -0.07401
  in kB     -27.70713   -28.37784   -23.47935    -0.26295    -0.65581    -0.14738
  external pressure =      -26.52 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.52 kB
  Total+kin.   -27.707     -28.378     -23.479      -0.263      -0.656      -0.147
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925        -0.039303      0.033091      0.004062
     -4.36816      2.20643      9.09076        -0.000051     -0.000379      0.000603
      0.76779     -1.50740      4.81293         0.003492      0.003094      0.001592
     -0.18013     -1.04183      5.12405         0.000783     -0.000180     -0.000104
      0.70327     -1.92676      3.79911        -0.000028      0.000961      0.000969
      1.07692     -2.29111      5.51633        -0.000068      0.000564     -0.000260
     -1.09942      5.14300      4.81561         0.000505     -0.001614      0.001334
     -4.19884     -3.35588      7.81085        -0.000839     -0.001144      0.003051
     -3.33679     -0.84261      7.91664         0.009318      0.009232     -0.002648
     -1.68333      0.12372      9.79044        -0.000083      0.004764     -0.016315
     -1.72128      1.34011      2.46286         0.002459      0.000209      0.002576
     -1.65897      1.06724      7.30586        -0.126340     -0.073198      0.070038
     -0.88638      1.80959      4.88979        -0.039294     -0.002487     -0.039643
     -0.79453      3.51148      6.92430        -0.034427      0.028979      0.008647
     -0.74456     -1.38999      7.80050        -0.010830      0.012649     -0.001061
     -0.51108     -1.06699     11.91221        -0.000030      0.000859     -0.001098
     -4.57496      1.42801      9.90761         0.001108      0.001103     -0.000816
      0.76767     -3.51115      7.72611        -0.000586     -0.000551     -0.000023
      0.88689      5.51608      6.58286        -0.003630     -0.001889     -0.001228
      0.83902      1.15139      2.95212        -0.005038      0.001724      0.002698
      0.90569     -1.86683      9.83541        -0.001281     -0.000330      0.000550
      0.94654      1.48419      6.78482        -0.252492      0.067068     -0.045127
      1.57805     -4.92788      9.81838         0.001674      0.000531     -0.000574
      1.91911     -1.13624      7.52886         0.000527     -0.013905      0.004843
      1.82281     -0.45849      4.84301         0.001548     -0.010692     -0.011611
     -2.11212      1.00404     12.23492         0.000278     -0.000285     -0.001418
     -5.83500     -1.31837      7.22510         0.001962      0.000450      0.000747
     -1.66085      5.96682      7.20229         0.000293     -0.002385     -0.001775
      3.42798      1.19584      3.55220         0.000501      0.000076     -0.001118
      3.75571      0.86751      6.55913         0.012483     -0.000285     -0.001092
      4.56770      3.37787      6.98254         0.002145      0.001216      0.000817
     -4.60531     -1.81757      8.16265        -0.005562     -0.003701     -0.000676
     -1.84811     -0.26502      8.21164        -0.006180     -0.035566      0.025210
     -1.84404     -0.32870     11.34848         0.000507     -0.002273      0.006838
     -0.64080      5.02025      6.36263         0.002997      0.006929     -0.000641
     -0.56494      1.95308      6.48741         0.482055     -0.023781     -0.004546
     -0.51264      1.97708      3.32242         0.004956     -0.000217     -0.007237
      0.73895     -1.95291      8.22894         0.008002      0.002870     -0.002917
      0.77401     -1.94861     11.43914        -0.001237     -0.000715     -0.000749
      0.93668     -5.00445      8.33226        -0.000856      0.000103      0.000953
      2.12959      0.28845      3.34159        -0.001024      0.001948      0.008165
      4.98307      1.87310      6.45833        -0.008414     -0.002844     -0.001017
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30097076 eV

  ML energy  without entropy=     -320.30097076  ML energy(sigma->0) =     -320.30097076

      MLFF:  cpu time      0.0196: real time      0.0333
     LOOP+:  cpu time      0.0196: real time      0.0333
 Finite differences progress:
  Degree of freedom: 106/126
  Displacement:        2/  2
  Total:             212/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


 Subroutine INISYM returns: Found  1 space group operations
 (whereof  1 operations are pure point group operations),
 and found     1 'primitive' translations

 
 KPOINTS: auto k-points                           

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    1    1    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.85577   -14.03530   -11.97218    -0.43829    -0.12619     0.09014
  in kB     -27.59139   -27.94889   -23.84055    -0.87279    -0.25128     0.17951
  external pressure =      -26.46 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.46 kB
  Total+kin.   -27.591     -27.949     -23.841      -0.873      -0.251       0.180
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925        -0.019447      0.012492      0.002174
     -4.36816      2.20643      9.09076         0.000619     -0.000437     -0.000012
      0.76779     -1.50740      4.81293        -0.000810      0.000757      0.001424
     -0.18013     -1.04183      5.12405         0.000765      0.000398     -0.000080
      0.70327     -1.92676      3.79911        -0.000401      0.000921      0.000803
      1.07692     -2.29111      5.51633        -0.000157     -0.000335     -0.000135
     -1.09942      5.14300      4.81561         0.000671     -0.012980      0.021831
     -4.19884     -3.35588      7.81085        -0.000091      0.002882      0.000148
     -3.33679     -0.84261      7.91664        -0.011162     -0.008802      0.005426
     -1.68333      0.12372      9.79044        -0.003089     -0.005305      0.016223
     -1.72128      1.34011      2.46286         0.000334      0.000238     -0.000604
     -1.65897      1.06724      7.30586         0.070681      0.085898     -0.052049
     -0.88638      1.80959      4.88979         0.002434      0.034223      0.017559
     -0.79453      3.51148      6.92430        -0.029243      0.215993      0.053929
     -0.74456     -1.38999      7.80050         0.004306     -0.011541      0.003634
     -0.51108     -1.06699     11.91221        -0.002242     -0.001299      0.001415
     -4.57496      1.42801      9.90761        -0.000542     -0.000548      0.001466
      0.76767     -3.51115      7.72611         0.001061     -0.003218      0.000252
      0.88689      5.51608      6.58286        -0.017996     -0.019501      0.002740
      0.83902      1.15139      2.95212         0.001240     -0.001285     -0.001165
      0.90569     -1.86683      9.83541         0.001001     -0.001712      0.002958
      0.94654      1.48419      6.78482        -0.070536      0.058056     -0.015821
      1.57805     -4.92788      9.81838         0.000449      0.000063     -0.000379
      1.91911     -1.13624      7.52886         0.001705     -0.003324      0.001094
      1.82281     -0.45849      4.84301         0.001948     -0.003610     -0.006702
     -2.11212      1.00404     12.23492        -0.001618     -0.002455      0.000540
     -5.83500     -1.31837      7.22510        -0.000661     -0.001162      0.002055
     -1.66085      5.96682      7.20229         0.007384     -0.018769     -0.007055
      3.42798      1.19584      3.55220        -0.000065     -0.002297     -0.001770
      3.75571      0.86751      6.55913         0.004825     -0.000083     -0.000697
      4.56770      3.37787      6.98254         0.000066      0.000560      0.000765
     -4.60531     -1.81757      8.16265         0.008647      0.005568     -0.015391
     -1.84811     -0.26502      8.21164         0.017657      0.035100     -0.029348
     -1.84404     -0.32870     11.34848         0.011181      0.009038     -0.008937
     -0.64080      5.02025      6.36263         0.001979      0.081786     -0.015335
     -0.55494      1.96308      6.48741         0.032483     -0.461055      0.010593
     -0.51264      1.97708      3.32242        -0.000245     -0.002104      0.002652
      0.73895     -1.95291      8.22894        -0.006477      0.007575     -0.004249
      0.77401     -1.94861     11.43914        -0.000010      0.000327     -0.002398
      0.93668     -5.00445      8.33226         0.000182      0.001692      0.000135
      2.12959      0.28845      3.34159        -0.005087      0.010416      0.011636
      4.98307      1.87310      6.45833        -0.001739     -0.002163      0.000674
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30110155 eV

  ML energy  without entropy=     -320.30110155  ML energy(sigma->0) =     -320.30110155

      MLFF:  cpu time      0.0207: real time      0.0239
     LOOP+:  cpu time      0.0207: real time      0.0239
 Finite differences progress:
  Degree of freedom: 107/126
  Displacement:        1/  2
  Total:             213/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


 Subroutine INISYM returns: Found  1 space group operations
 (whereof  1 operations are pure point group operations),
 and found     1 'primitive' translations

 
 KPOINTS: auto k-points                           

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    1    1    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.36520   -14.60202   -11.82379    -0.27678    -0.45866     0.03475
  in kB     -26.61451   -29.07741   -23.54505    -0.55115    -0.91335     0.06921
  external pressure =      -26.41 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.41 kB
  Total+kin.   -26.615     -29.077     -23.545      -0.551      -0.913       0.069
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925         0.019616     -0.012047     -0.002369
     -4.36816      2.20643      9.09076        -0.000508      0.000736      0.000384
      0.76779     -1.50740      4.81293         0.001479     -0.001028     -0.001340
     -0.18013     -1.04183      5.12405        -0.000639     -0.000584      0.000069
      0.70327     -1.92676      3.79911         0.000575     -0.000987     -0.000788
      1.07692     -2.29111      5.51633         0.000357      0.000297      0.000161
     -1.09942      5.14300      4.81561        -0.001136      0.012810     -0.021695
     -4.19884     -3.35588      7.81085         0.000349     -0.002574     -0.000091
     -3.33679     -0.84261      7.91664         0.010753      0.009346     -0.005143
     -1.68333      0.12372      9.79044         0.003300      0.005214     -0.016246
     -1.72128      1.34011      2.46286        -0.000005     -0.000184      0.000323
     -1.65897      1.06724      7.30586        -0.073092     -0.087437      0.054452
     -0.88638      1.80959      4.88979        -0.002783     -0.033414     -0.016203
     -0.79453      3.51148      6.92430         0.026451     -0.201592     -0.049477
     -0.74456     -1.38999      7.80050        -0.005040      0.010684     -0.003512
     -0.51108     -1.06699     11.91221         0.002031      0.000907     -0.001373
     -4.57496      1.42801      9.90761         0.000990      0.001632     -0.000214
      0.76767     -3.51115      7.72611        -0.000523      0.003157     -0.000543
      0.88689      5.51608      6.58286         0.017669      0.019111     -0.003188
      0.83902      1.15139      2.95212        -0.001099      0.001308      0.001824
      0.90569     -1.86683      9.83541        -0.001381      0.001315     -0.003025
      0.94654      1.48419      6.78482         0.071287     -0.056527      0.015009
      1.57805     -4.92788      9.81838        -0.000407     -0.000111      0.000353
      1.91911     -1.13624      7.52886        -0.002565      0.003902     -0.000954
      1.82281     -0.45849      4.84301        -0.001350      0.003302      0.006638
     -2.11212      1.00404     12.23492         0.001582      0.002056     -0.000493
     -5.83500     -1.31837      7.22510         0.000607      0.001016     -0.002287
     -1.66085      5.96682      7.20229        -0.007309      0.018931      0.006837
      3.42798      1.19584      3.55220         0.000051      0.002539      0.001794
      3.75571      0.86751      6.55913        -0.004519     -0.000255      0.000896
      4.56770      3.37787      6.98254        -0.000063     -0.000829     -0.000670
     -4.60531     -1.81757      8.16265        -0.008948     -0.005380      0.015193
     -1.84811     -0.26502      8.21164        -0.017967     -0.035539      0.029667
     -1.84404     -0.32870     11.34848        -0.011190     -0.009408      0.008809
     -0.64080      5.02025      6.36263        -0.002455     -0.080733      0.015084
     -0.55494      1.94308      6.48741        -0.027442      0.446708     -0.019597
     -0.51264      1.97708      3.32242         0.000295      0.002479     -0.002488
      0.73895     -1.95291      8.22894         0.005867     -0.007920      0.004181
      0.77401     -1.94861     11.43914        -0.000252     -0.000852      0.002297
      0.93668     -5.00445      8.33226         0.000072     -0.001787     -0.000211
      2.12959      0.28845      3.34159         0.005287     -0.010091     -0.011409
      4.98307      1.87310      6.45833         0.002053      0.001827     -0.000656
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30114717 eV

  ML energy  without entropy=     -320.30114717  ML energy(sigma->0) =     -320.30114717

      MLFF:  cpu time      0.0303: real time      0.0439
     LOOP+:  cpu time      0.0303: real time      0.0439
 Finite differences progress:
  Degree of freedom: 107/126
  Displacement:        2/  2
  Total:             214/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


 Subroutine INISYM returns: Found  1 space group operations
 (whereof  1 operations are pure point group operations),
 and found     1 'primitive' translations

 
 KPOINTS: auto k-points                           

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    1    1    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.47851   -14.17731   -12.21306    -0.31445    -0.36884    -0.06410
  in kB     -26.84013   -28.23167   -24.32021    -0.62618    -0.73449    -0.12764
  external pressure =      -26.46 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.46 kB
  Total+kin.   -26.840     -28.232     -24.320      -0.626      -0.734      -0.128
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925         0.005446     -0.003810     -0.004103
     -4.36816      2.20643      9.09076        -0.000199     -0.000191      0.000799
      0.76779     -1.50740      4.81293        -0.000539      0.001186     -0.001068
     -0.18013     -1.04183      5.12405         0.000422      0.000520     -0.000307
      0.70327     -1.92676      3.79911        -0.000141      0.000352      0.000410
      1.07692     -2.29111      5.51633         0.000010     -0.000153     -0.000336
     -1.09942      5.14300      4.81561         0.001728      0.001066      0.006581
     -4.19884     -3.35588      7.81085         0.003567      0.017778     -0.012477
     -3.33679     -0.84261      7.91664         0.010151      0.010775     -0.002280
     -1.68333      0.12372      9.79044         0.001215      0.003411     -0.010211
     -1.72128      1.34011      2.46286        -0.010002     -0.002300     -0.017823
     -1.65897      1.06724      7.30586        -0.069025     -0.053265      0.078302
     -0.88638      1.80959      4.88979         0.039192      0.015984      0.201091
     -0.79453      3.51148      6.92430        -0.007237      0.050697      0.044022
     -0.74456     -1.38999      7.80050        -0.006000      0.011558     -0.000945
     -0.51108     -1.06699     11.91221        -0.001577      0.000476     -0.001616
     -4.57496      1.42801      9.90761         0.001253      0.000620     -0.000579
      0.76767     -3.51115      7.72611        -0.000128      0.001490     -0.000203
      0.88689      5.51608      6.58286        -0.002657     -0.003516     -0.000650
      0.83902      1.15139      2.95212         0.015318     -0.008034     -0.011907
      0.90569     -1.86683      9.83541        -0.001363      0.001134     -0.001746
      0.94654      1.48419      6.78482         0.042600     -0.013361      0.042976
      1.57805     -4.92788      9.81838        -0.000812      0.000148     -0.002502
      1.91911     -1.13624      7.52886        -0.002239      0.002249      0.000445
      1.82281     -0.45849      4.84301         0.001824     -0.000872      0.003077
     -2.11212      1.00404     12.23492         0.000547     -0.001044     -0.002073
     -5.83500     -1.31837      7.22510        -0.000499      0.002793     -0.001071
     -1.66085      5.96682      7.20229         0.003429     -0.006154     -0.001986
      3.42798      1.19584      3.55220         0.002497     -0.000214      0.000262
      3.75571      0.86751      6.55913        -0.004260     -0.000458     -0.000292
      4.56770      3.37787      6.98254        -0.002567      0.001528     -0.001221
     -4.60531     -1.81757      8.16265        -0.004671     -0.017740      0.000680
     -1.84811     -0.26502      8.21164        -0.014212     -0.033153      0.022048
     -1.84404     -0.32870     11.34848         0.000233     -0.001369      0.007597
     -0.64080      5.02025      6.36263        -0.001110      0.008826     -0.007694
     -0.55494      1.95308      6.49741         0.003751      0.017129     -0.412365
     -0.51264      1.97708      3.32242        -0.009406     -0.002990      0.073540
      0.73895     -1.95291      8.22894         0.005241     -0.005605      0.001520
      0.77401     -1.94861     11.43914         0.001649     -0.002046      0.001924
      0.93668     -5.00445      8.33226        -0.000823     -0.000408      0.001031
      2.12959      0.28845      3.34159        -0.012181      0.008476      0.000517
      4.98307      1.87310      6.45833         0.011575     -0.001512      0.008635
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30131671 eV

  ML energy  without entropy=     -320.30131671  ML energy(sigma->0) =     -320.30131671

      MLFF:  cpu time      0.0303: real time      0.0316
     LOOP+:  cpu time      0.0303: real time      0.0316
 Finite differences progress:
  Degree of freedom: 108/126
  Displacement:        1/  2
  Total:             215/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


 Subroutine INISYM returns: Found  1 space group operations
 (whereof  1 operations are pure point group operations),
 and found     1 'primitive' translations

 
 KPOINTS: auto k-points                           

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    1    1    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.74505   -14.47329   -11.56708    -0.39590    -0.22015     0.19681
  in kB     -27.37091   -28.82108   -23.03385    -0.78837    -0.43840     0.39192
  external pressure =      -26.41 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.41 kB
  Total+kin.   -27.371     -28.821     -23.034      -0.788      -0.438       0.392
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925        -0.005424      0.004282      0.003921
     -4.36816      2.20643      9.09076         0.000332      0.000482     -0.000422
      0.76779     -1.50740      4.81293         0.001200     -0.001483      0.001134
     -0.18013     -1.04183      5.12405        -0.000266     -0.000680      0.000323
      0.70327     -1.92676      3.79911         0.000296     -0.000418     -0.000390
      1.07692     -2.29111      5.51633         0.000184      0.000111      0.000363
     -1.09942      5.14300      4.81561        -0.002223     -0.001186     -0.006791
     -4.19884     -3.35588      7.81085        -0.003345     -0.017768      0.012697
     -3.33679     -0.84261      7.91664        -0.010596     -0.010277      0.002550
     -1.68333      0.12372      9.79044        -0.000987     -0.003468      0.010187
     -1.72128      1.34011      2.46286         0.010466      0.002385      0.017766
     -1.65897      1.06724      7.30586         0.067212      0.050832     -0.077727
     -0.88638      1.80959      4.88979        -0.043165     -0.016937     -0.216481
     -0.79453      3.51148      6.92430         0.006867     -0.050786     -0.044803
     -0.74456     -1.38999      7.80050         0.005287     -0.012438      0.001091
     -0.51108     -1.06699     11.91221         0.001406     -0.000855      0.001663
     -4.57496      1.42801      9.90761        -0.000817      0.000490      0.001828
      0.76767     -3.51115      7.72611         0.000671     -0.001591     -0.000085
      0.88689      5.51608      6.58286         0.002601      0.003375      0.000175
      0.83902      1.15139      2.95212        -0.015458      0.008224      0.012745
      0.90569     -1.86683      9.83541         0.000991     -0.001535      0.001708
      0.94654      1.48419      6.78482        -0.043186      0.014303     -0.044879
      1.57805     -4.92788      9.81838         0.000874     -0.000197      0.002522
      1.91911     -1.13624      7.52886         0.001383     -0.001688     -0.000302
      1.82281     -0.45849      4.84301        -0.001297      0.000631     -0.003123
     -2.11212      1.00404     12.23492        -0.000561      0.000683      0.002133
     -5.83500     -1.31837      7.22510         0.000448     -0.002978      0.000823
     -1.66085      5.96682      7.20229        -0.003472      0.006600      0.001863
      3.42798      1.19584      3.55220        -0.002635      0.000511     -0.000166
      3.75571      0.86751      6.55913         0.004622      0.000134      0.000507
      4.56770      3.37787      6.98254         0.002631     -0.001825      0.001345
     -4.60531     -1.81757      8.16265         0.004353      0.018144     -0.000717
     -1.84811     -0.26502      8.21164         0.013939      0.032625     -0.021933
     -1.84404     -0.32870     11.34848        -0.000353      0.000925     -0.007728
     -0.64080      5.02025      6.36263         0.000664     -0.008796      0.007539
     -0.55494      1.95308      6.47741         0.003461     -0.013124      0.429051
     -0.51264      1.97708      3.32242         0.009455      0.003346     -0.074531
      0.73895     -1.95291      8.22894        -0.005882      0.005299     -0.001623
      0.77401     -1.94861     11.43914        -0.001928      0.001539     -0.002039
      0.93668     -5.00445      8.33226         0.001071      0.000311     -0.001109
      2.12959      0.28845      3.34159         0.012590     -0.008395     -0.000353
      4.98307      1.87310      6.45833        -0.011409      0.001193     -0.008731
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30126354 eV

  ML energy  without entropy=     -320.30126354  ML energy(sigma->0) =     -320.30126354

      MLFF:  cpu time      0.0218: real time      0.0342
     LOOP+:  cpu time      0.0218: real time      0.0342
 Finite differences progress:
  Degree of freedom: 108/126
  Displacement:        2/  2
  Total:             216/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


 Subroutine INISYM returns: Found  1 space group operations
 (whereof  1 operations are pure point group operations),
 and found     1 'primitive' translations

 
 KPOINTS: auto k-points                           

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    1    1    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.55435   -14.21581   -12.08393    -0.60203    -0.32196    -0.13770
  in kB     -26.99117   -28.30834   -24.06308    -1.19884    -0.64113    -0.27420
  external pressure =      -26.45 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.45 kB
  Total+kin.   -26.991     -28.308     -24.063      -1.199      -0.641      -0.274
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925         0.008025      0.002916      0.006866
     -4.36816      2.20643      9.09076         0.000210      0.000127     -0.000150
      0.76779     -1.50740      4.81293        -0.004595     -0.004040      0.001671
     -0.18013     -1.04183      5.12405        -0.000042     -0.000132      0.000015
      0.70327     -1.92676      3.79911        -0.000115     -0.000177     -0.000323
      1.07692     -2.29111      5.51633         0.000392     -0.000592      0.000359
     -1.09942      5.14300      4.81561         0.001543      0.000073     -0.000664
     -4.19884     -3.35588      7.81085         0.036992      0.036360     -0.008413
     -3.33679     -0.84261      7.91664        -0.001046     -0.001111      0.000352
     -1.68333      0.12372      9.79044        -0.000233     -0.000358      0.000116
     -1.72128      1.34011      2.46286         0.159455      0.070235      0.093263
     -1.65897      1.06724      7.30586        -0.000404     -0.001809      0.003093
     -0.88638      1.80959      4.88979         0.042892      0.004890     -0.049556
     -0.79453      3.51148      6.92430        -0.000284      0.005077      0.003396
     -0.74456     -1.38999      7.80050        -0.000940     -0.001660     -0.000118
     -0.51108     -1.06699     11.91221        -0.001577      0.001920     -0.000077
     -4.57496      1.42801      9.90761        -0.000243      0.000018      0.002015
      0.76767     -3.51115      7.72611        -0.002320     -0.000807     -0.002104
      0.88689      5.51608      6.58286        -0.001985      0.001104      0.000427
      0.83902      1.15139      2.95212         0.174479     -0.090940     -0.042985
      0.90569     -1.86683      9.83541        -0.000502      0.001792     -0.002482
      0.94654      1.48419      6.78482         0.004753     -0.001004      0.000674
      1.57805     -4.92788      9.81838        -0.005322      0.002196     -0.020352
      1.91911     -1.13624      7.52886        -0.001973     -0.000192     -0.001094
      1.82281     -0.45849      4.84301        -0.001749      0.011633     -0.014777
     -2.11212      1.00404     12.23492        -0.002273     -0.000727     -0.001167
     -5.83500     -1.31837      7.22510         0.004766     -0.001873      0.001833
     -1.66085      5.96682      7.20229        -0.009731      0.014780      0.007051
      3.42798      1.19584      3.55220        -0.019759     -0.002524     -0.005134
      3.75571      0.86751      6.55913        -0.015750     -0.005600     -0.005860
      4.56770      3.37787      6.98254        -0.008856      0.015672     -0.003946
     -4.60531     -1.81757      8.16265        -0.004583      0.004941      0.001592
     -1.84811     -0.26502      8.21164         0.000938      0.002631     -0.001276
     -1.84404     -0.32870     11.34848         0.001437     -0.000421      0.000180
     -0.64080      5.02025      6.36263         0.004269     -0.008744     -0.005676
     -0.55494      1.95308      6.48741        -0.004929     -0.000106     -0.009659
     -0.50264      1.97708      3.32242        -0.471208     -0.000455     -0.011620
      0.73895     -1.95291      8.22894         0.000767      0.000065      0.001574
      0.77401     -1.94861     11.43914        -0.000345     -0.013282      0.002400
      0.93668     -5.00445      8.33226         0.012471      0.003953      0.010822
      2.12959      0.28845      3.34159         0.057799     -0.036589      0.011039
      4.98307      1.87310      6.45833         0.049576     -0.007238      0.038695
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30104013 eV

  ML energy  without entropy=     -320.30104013  ML energy(sigma->0) =     -320.30104013

      MLFF:  cpu time      0.0204: real time      0.0232
     LOOP+:  cpu time      0.0204: real time      0.0232
 Finite differences progress:
  Degree of freedom: 109/126
  Displacement:        1/  2
  Total:             217/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


 Subroutine INISYM returns: Found  1 space group operations
 (whereof  1 operations are pure point group operations),
 and found     1 'primitive' translations

 
 KPOINTS: auto k-points                           

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    1    1    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.66138   -14.43060   -11.70872    -0.11635    -0.26073     0.27039
  in kB     -27.20429   -28.73607   -23.31590    -0.23169    -0.51920     0.53844
  external pressure =      -26.42 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.42 kB
  Total+kin.   -27.204     -28.736     -23.316      -0.232      -0.519       0.538
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925        -0.008021     -0.002491     -0.007004
     -4.36816      2.20643      9.09076        -0.000066      0.000165      0.000512
      0.76779     -1.50740      4.81293         0.005212      0.003695     -0.001611
     -0.18013     -1.04183      5.12405         0.000196      0.000028     -0.000012
      0.70327     -1.92676      3.79911         0.000277      0.000088      0.000339
      1.07692     -2.29111      5.51633        -0.000200      0.000564     -0.000347
     -1.09942      5.14300      4.81561        -0.002062     -0.000123      0.000639
     -4.19884     -3.35588      7.81085        -0.037264     -0.037215      0.008711
     -3.33679     -0.84261      7.91664         0.000670      0.001729     -0.000079
     -1.68333      0.12372      9.79044         0.000454      0.000294     -0.000112
     -1.72128      1.34011      2.46286        -0.165251     -0.074529     -0.099442
     -1.65897      1.06724      7.30586         0.001067      0.001417     -0.003070
     -0.88638      1.80959      4.88979        -0.042766     -0.004455      0.048932
     -0.79453      3.51148      6.92430        -0.000086     -0.004892     -0.003312
     -0.74456     -1.38999      7.80050         0.000248      0.000770      0.000246
     -0.51108     -1.06699     11.91221         0.001406     -0.002320      0.000128
     -4.57496      1.42801      9.90761         0.000660      0.001089     -0.000738
      0.76767     -3.51115      7.72611         0.002847      0.000683      0.001831
      0.88689      5.51608      6.58286         0.001845     -0.001310     -0.000875
      0.83902      1.15139      2.95212        -0.165736      0.084497      0.040865
      0.90569     -1.86683      9.83541         0.000131     -0.002209      0.002450
      0.94654      1.48419      6.78482        -0.004358      0.001653     -0.001705
      1.57805     -4.92788      9.81838         0.005351     -0.002264      0.020433
      1.91911     -1.13624      7.52886         0.001136      0.000814      0.001218
      1.82281     -0.45849      4.84301         0.002286     -0.011742      0.014692
     -2.11212      1.00404     12.23492         0.002224      0.000366      0.001259
     -5.83500     -1.31837      7.22510        -0.004897      0.001721     -0.002117
     -1.66085      5.96682      7.20229         0.009684     -0.014359     -0.007160
      3.42798      1.19584      3.55220         0.019570      0.002794      0.005157
      3.75571      0.86751      6.55913         0.016057      0.005298      0.006080
      4.56770      3.37787      6.98254         0.008916     -0.016085      0.004041
     -4.60531     -1.81757      8.16265         0.004314     -0.004823     -0.001677
     -1.84811     -0.26502      8.21164        -0.001080     -0.002918      0.001333
     -1.84404     -0.32870     11.34848        -0.001517     -0.000002     -0.000327
     -0.64080      5.02025      6.36263        -0.004682      0.008712      0.005381
     -0.55494      1.95308      6.48741         0.004960      0.000434      0.009202
     -0.52264      1.97708      3.32242         0.468537      0.013237      0.021264
      0.73895     -1.95291      8.22894        -0.001432     -0.000341     -0.001675
      0.77401     -1.94861     11.43914         0.000125      0.012837     -0.002490
      0.93668     -5.00445      8.33226        -0.012180     -0.004026     -0.010933
      2.12959      0.28845      3.34159        -0.057038      0.036307     -0.010912
      4.98307      1.87310      6.45833        -0.049535      0.006914     -0.039111
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30104853 eV

  ML energy  without entropy=     -320.30104853  ML energy(sigma->0) =     -320.30104853

      MLFF:  cpu time      0.0194: real time      0.0333
     LOOP+:  cpu time      0.0194: real time      0.0333
 Finite differences progress:
  Degree of freedom: 109/126
  Displacement:        2/  2
  Total:             218/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


 Subroutine INISYM returns: Found  1 space group operations
 (whereof  1 operations are pure point group operations),
 and found     1 'primitive' translations

 
 KPOINTS: auto k-points                           

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    1    1    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.85171   -14.00489   -11.95602    -0.23518    -0.41893     0.03840
  in kB     -27.58330   -27.88834   -23.80836    -0.46833    -0.83422     0.07648
  external pressure =      -26.43 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.43 kB
  Total+kin.   -27.583     -27.888     -23.808      -0.468      -0.834       0.076
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925         0.000637      0.000608     -0.004434
     -4.36816      2.20643      9.09076         0.000096      0.000308      0.000311
      0.76779     -1.50740      4.81293         0.002672      0.001579     -0.000627
     -0.18013     -1.04183      5.12405        -0.000136      0.000757     -0.000156
      0.70327     -1.92676      3.79911        -0.000414      0.000212     -0.000279
      1.07692     -2.29111      5.51633        -0.000089      0.000560     -0.000606
     -1.09942      5.14300      4.81561         0.004977     -0.012174     -0.020717
     -4.19884     -3.35588      7.81085         0.039023      0.221807     -0.053993
     -3.33679     -0.84261      7.91664        -0.010265     -0.016468     -0.000048
     -1.68333      0.12372      9.79044        -0.002017     -0.001789     -0.001395
     -1.72128      1.34011      2.46286         0.069958      0.068478      0.050413
     -1.65897      1.06724      7.30586        -0.001117     -0.002150      0.001085
     -0.88638      1.80959      4.88979         0.004706      0.033990     -0.023974
     -0.79453      3.51148      6.92430         0.000326      0.003577      0.000202
     -0.74456     -1.38999      7.80050        -0.003558     -0.000933      0.000805
     -0.51108     -1.06699     11.91221         0.002640     -0.001108      0.000323
     -4.57496      1.42801      9.90761         0.000375     -0.000958     -0.000357
      0.76767     -3.51115      7.72611         0.000250      0.000870     -0.000204
      0.88689      5.51608      6.58286        -0.000681     -0.001548     -0.003281
      0.83902      1.15139      2.95212        -0.085312      0.081656      0.025975
      0.90569     -1.86683      9.83541         0.001035     -0.000129      0.002774
      0.94654      1.48419      6.78482        -0.000063      0.001547      0.001590
      1.57805     -4.92788      9.81838        -0.000323      0.003139     -0.007185
      1.91911     -1.13624      7.52886        -0.001044     -0.000699      0.001784
      1.82281     -0.45849      4.84301         0.000824     -0.006830      0.007173
     -2.11212      1.00404     12.23492         0.001125     -0.000400     -0.001105
     -5.83500     -1.31837      7.22510         0.014697     -0.012183      0.006942
     -1.66085      5.96682      7.20229         0.007278     -0.007929     -0.006986
      3.42798      1.19584      3.55220         0.012776      0.002520      0.002278
      3.75571      0.86751      6.55913        -0.005443     -0.001060     -0.000436
      4.56770      3.37787      6.98254        -0.000082      0.009609      0.002163
     -4.60531     -1.81757      8.16265        -0.012116      0.079106      0.008247
     -1.84811     -0.26502      8.21164         0.011350      0.007043      0.000510
     -1.84404     -0.32870     11.34848        -0.000287      0.001208      0.000947
     -0.64080      5.02025      6.36263        -0.002473      0.005264      0.018887
     -0.55494      1.95308      6.48741         0.000438     -0.002137     -0.003400
     -0.51264      1.98708      3.32242        -0.009649     -0.460250      0.000905
      0.73895     -1.95291      8.22894         0.000156      0.000237     -0.001324
      0.77401     -1.94861     11.43914        -0.012675     -0.002056     -0.007677
      0.93668     -5.00445      8.33226        -0.004408     -0.003412      0.002385
      2.12959      0.28845      3.34159        -0.035922      0.021177     -0.005668
      4.98307      1.87310      6.45833         0.012739     -0.011037      0.008155
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30110625 eV

  ML energy  without entropy=     -320.30110625  ML energy(sigma->0) =     -320.30110625

      MLFF:  cpu time      0.0211: real time      0.0226
     LOOP+:  cpu time      0.0211: real time      0.0226
 Finite differences progress:
  Degree of freedom: 110/126
  Displacement:        1/  2
  Total:             219/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


 Subroutine INISYM returns: Found  1 space group operations
 (whereof  1 operations are pure point group operations),
 and found     1 'primitive' translations

 
 KPOINTS: auto k-points                           

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    1    1    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.36721   -14.63415   -11.84135    -0.47605    -0.17622     0.09020
  in kB     -26.61851   -29.14140   -23.58002    -0.94797    -0.35091     0.17963
  external pressure =      -26.45 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.45 kB
  Total+kin.   -26.619     -29.141     -23.580      -0.948      -0.351       0.180
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925        -0.000568     -0.000144      0.004248
     -4.36816      2.20643      9.09076         0.000048     -0.000002      0.000041
      0.76779     -1.50740      4.81293        -0.002007     -0.001870      0.000638
     -0.18013     -1.04183      5.12405         0.000287     -0.000923      0.000204
      0.70327     -1.92676      3.79911         0.000567     -0.000301      0.000309
      1.07692     -2.29111      5.51633         0.000286     -0.000605      0.000635
     -1.09942      5.14300      4.81561        -0.005408      0.011981      0.020358
     -4.19884     -3.35588      7.81085        -0.035782     -0.207201      0.049789
     -3.33679     -0.84261      7.91664         0.009761      0.016883      0.000329
     -1.68333      0.12372      9.79044         0.002206      0.001696      0.001372
     -1.72128      1.34011      2.46286        -0.070787     -0.067805     -0.051574
     -1.65897      1.06724      7.30586         0.001755      0.001727     -0.001045
     -0.88638      1.80959      4.88979        -0.004936     -0.032976      0.022509
     -0.79453      3.51148      6.92430        -0.000693     -0.003376     -0.000163
     -0.74456     -1.38999      7.80050         0.002807      0.000043     -0.000686
     -0.51108     -1.06699     11.91221        -0.002774      0.000712     -0.000264
     -4.57496      1.42801      9.90761         0.000037      0.002049      0.001633
      0.76767     -3.51115      7.72611         0.000282     -0.000962     -0.000088
      0.88689      5.51608      6.58286         0.000523      0.001333      0.002800
      0.83902      1.15139      2.95212         0.088570     -0.082094     -0.026162
      0.90569     -1.86683      9.83541        -0.001385     -0.000267     -0.002782
      0.94654      1.48419      6.78482         0.000449     -0.000892     -0.002570
      1.57805     -4.92788      9.81838         0.000374     -0.003158      0.007136
      1.91911     -1.13624      7.52886         0.000195      0.001300     -0.001651
      1.82281     -0.45849      4.84301        -0.000281      0.006600     -0.007135
     -2.11212      1.00404     12.23492        -0.001143      0.000029      0.001165
     -5.83500     -1.31837      7.22510        -0.014602      0.011870     -0.007109
     -1.66085      5.96682      7.20229        -0.007252      0.008226      0.006779
      3.42798      1.19584      3.55220        -0.012790     -0.002240     -0.002248
      3.75571      0.86751      6.55913         0.005659      0.000726      0.000648
      4.56770      3.37787      6.98254         0.000128     -0.009806     -0.002073
     -4.60531     -1.81757      8.16265         0.011789     -0.078043     -0.008300
     -1.84811     -0.26502      8.21164        -0.011353     -0.007248     -0.000442
     -1.84404     -0.32870     11.34848         0.000203     -0.001615     -0.001075
     -0.64080      5.02025      6.36263         0.002050     -0.005263     -0.018972
     -0.55494      1.95308      6.48741        -0.000390      0.002446      0.002939
     -0.51264      1.96708      3.32242         0.004123      0.445226      0.006870
      0.73895     -1.95291      8.22894        -0.000811     -0.000523      0.001214
      0.77401     -1.94861     11.43914         0.012276      0.001490      0.007505
      0.93668     -5.00445      8.33226         0.004659      0.003302     -0.002440
      2.12959      0.28845      3.34159         0.036383     -0.020969      0.005824
      4.98307      1.87310      6.45833        -0.012457      0.010645     -0.008168
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30115383 eV

  ML energy  without entropy=     -320.30115383  ML energy(sigma->0) =     -320.30115383

      MLFF:  cpu time      0.0196: real time      0.0515
     LOOP+:  cpu time      0.0196: real time      0.0515
 Finite differences progress:
  Degree of freedom: 110/126
  Displacement:        2/  2
  Total:             220/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


 Subroutine INISYM returns: Found  1 space group operations
 (whereof  1 operations are pure point group operations),
 and found     1 'primitive' translations

 
 KPOINTS: auto k-points                           

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    1    1    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.80747   -14.43757   -11.53912    -0.39022    -0.37038    -0.11757
  in kB     -27.49520   -28.74994   -22.97818    -0.77706    -0.73755    -0.23413
  external pressure =      -26.41 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.41 kB
  Total+kin.   -27.495     -28.750     -22.978      -0.777      -0.738      -0.234
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925         0.013470     -0.004070      0.000413
     -4.36816      2.20643      9.09076        -0.000293      0.000372      0.000457
      0.76779     -1.50740      4.81293         0.000443     -0.000011     -0.001134
     -0.18013     -1.04183      5.12405         0.000770     -0.000806     -0.000010
      0.70327     -1.92676      3.79911         0.000240      0.000314      0.000161
      1.07692     -2.29111      5.51633         0.000235     -0.000411      0.000322
     -1.09942      5.14300      4.81561        -0.002279     -0.001561      0.006754
     -4.19884     -3.35588      7.81085        -0.008197     -0.048334      0.045676
     -3.33679     -0.84261      7.91664         0.003576      0.006609     -0.000357
     -1.68333      0.12372      9.79044         0.000626      0.000974     -0.002209
     -1.72128      1.34011      2.46286         0.093192      0.050273      0.096908
     -1.65897      1.06724      7.30586         0.006769      0.008331     -0.016508
     -0.88638      1.80959      4.88979        -0.053791     -0.023049      0.241757
     -0.79453      3.51148      6.92430         0.000484     -0.016134     -0.011445
     -0.74456     -1.38999      7.80050        -0.000374      0.003208     -0.001355
     -0.51108     -1.06699     11.91221        -0.001466      0.001007     -0.000174
     -4.57496      1.42801      9.90761         0.000541      0.000587      0.000366
      0.76767     -3.51115      7.72611         0.000219      0.001764     -0.002217
      0.88689      5.51608      6.58286        -0.001672     -0.002853     -0.000145
      0.83902      1.15139      2.95212        -0.041266      0.024627      0.040835
      0.90569     -1.86683      9.83541        -0.000801      0.001520     -0.001787
      0.94654      1.48419      6.78482        -0.016849      0.005886     -0.013258
      1.57805     -4.92788      9.81838        -0.003852      0.001249     -0.011318
      1.91911     -1.13624      7.52886        -0.002327      0.002226     -0.001216
      1.82281     -0.45849      4.84301        -0.000460     -0.001909      0.006131
     -2.11212      1.00404     12.23492         0.000451     -0.001251     -0.002227
     -5.83500     -1.31837      7.22510        -0.001907      0.003769     -0.000567
     -1.66085      5.96682      7.20229         0.003077     -0.005123     -0.001687
      3.42798      1.19584      3.55220         0.003485     -0.000237      0.000154
      3.75571      0.86751      6.55913        -0.013933     -0.004000     -0.002538
      4.56770      3.37787      6.98254        -0.007754      0.011747     -0.000427
     -4.60531     -1.81757      8.16265         0.002847     -0.010810     -0.007734
     -1.84811     -0.26502      8.21164        -0.005101     -0.011271      0.007789
     -1.84404     -0.32870     11.34848         0.000849      0.000530      0.000743
     -0.64080      5.02025      6.36263        -0.000550      0.016927      0.000132
     -0.55494      1.95308      6.48741         0.007300      0.002706      0.074352
     -0.51264      1.97708      3.33242        -0.012012     -0.000956     -0.475032
      0.73895     -1.95291      8.22894         0.000490     -0.002477      0.001704
      0.77401     -1.94861     11.43914         0.002777     -0.009065      0.001813
      0.93668     -5.00445      8.33226         0.001861     -0.000391      0.008856
      2.12959      0.28845      3.34159        -0.007504      0.005261     -0.004554
      4.98307      1.87310      6.45833         0.038683     -0.005167      0.022579
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30103332 eV

  ML energy  without entropy=     -320.30103332  ML energy(sigma->0) =     -320.30103332

      MLFF:  cpu time      0.0199: real time      0.0249
     LOOP+:  cpu time      0.0199: real time      0.0249
 Finite differences progress:
  Degree of freedom: 111/126
  Displacement:        1/  2
  Total:             221/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


 Subroutine INISYM returns: Found  1 space group operations
 (whereof  1 operations are pure point group operations),
 and found     1 'primitive' translations

 
 KPOINTS: auto k-points                           

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    1    1    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.41298   -14.21504   -12.24216    -0.32030    -0.22069     0.24291
  in kB     -26.70964   -28.30681   -24.37816    -0.63782    -0.43947     0.48370
  external pressure =      -26.46 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.46 kB
  Total+kin.   -26.710     -28.307     -24.378      -0.638      -0.439       0.484
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925        -0.013291      0.004428     -0.000623
     -4.36816      2.20643      9.09076         0.000425     -0.000081     -0.000083
      0.76779     -1.50740      4.81293         0.000223     -0.000272      0.001162
     -0.18013     -1.04183      5.12405        -0.000615      0.000677      0.000014
      0.70327     -1.92676      3.79911        -0.000081     -0.000377     -0.000146
      1.07692     -2.29111      5.51633        -0.000044      0.000371     -0.000300
     -1.09942      5.14300      4.81561         0.001777      0.001418     -0.006786
     -4.19884     -3.35588      7.81085         0.008314      0.048227     -0.044735
     -3.33679     -0.84261      7.91664        -0.003927     -0.005964      0.000623
     -1.68333      0.12372      9.79044        -0.000397     -0.001024      0.002171
     -1.72128      1.34011      2.46286        -0.096379     -0.052006     -0.097926
     -1.65897      1.06724      7.30586        -0.006019     -0.008615      0.016342
     -0.88638      1.80959      4.88979         0.049070      0.021708     -0.226218
     -0.79453      3.51148      6.92430        -0.000834      0.016036      0.011346
     -0.74456     -1.38999      7.80050        -0.000331     -0.004040      0.001455
     -0.51108     -1.06699     11.91221         0.001282     -0.001391      0.000229
     -4.57496      1.42801      9.90761        -0.000112      0.000527      0.000886
      0.76767     -3.51115      7.72611         0.000336     -0.001862      0.001939
      0.88689      5.51608      6.58286         0.001523      0.002601     -0.000305
      0.83902      1.15139      2.95212         0.040806     -0.024287     -0.039266
      0.90569     -1.86683      9.83541         0.000428     -0.001923      0.001734
      0.94654      1.48419      6.78482         0.016938     -0.005126      0.012063
      1.57805     -4.92788      9.81838         0.003915     -0.001287      0.011348
      1.91911     -1.13624      7.52886         0.001461     -0.001590      0.001339
      1.82281     -0.45849      4.84301         0.000947      0.001695     -0.006034
     -2.11212      1.00404     12.23492        -0.000464      0.000889      0.002301
     -5.83500     -1.31837      7.22510         0.001785     -0.003908      0.000289
     -1.66085      5.96682      7.20229        -0.003013      0.005348      0.001486
      3.42798      1.19584      3.55220        -0.003400      0.000535     -0.000097
      3.75571      0.86751      6.55913         0.014156      0.003680      0.002751
      4.56770      3.37787      6.98254         0.007785     -0.012044      0.000494
     -4.60531     -1.81757      8.16265        -0.003130      0.010981      0.007617
     -1.84811     -0.26502      8.21164         0.004924      0.010851     -0.007622
     -1.84404     -0.32870     11.34848        -0.000932     -0.000949     -0.000886
     -0.64080      5.02025      6.36263         0.000101     -0.016656     -0.000377
     -0.55494      1.95308      6.48741        -0.007289     -0.002434     -0.073716
     -0.51264      1.97708      3.31242         0.020798      0.005057      0.458052
      0.73895     -1.95291      8.22894        -0.001151      0.002177     -0.001798
      0.77401     -1.94861     11.43914        -0.003017      0.008559     -0.001901
      0.93668     -5.00445      8.33226        -0.001648      0.000271     -0.008934
      2.12959      0.28845      3.34159         0.007690     -0.005021      0.004693
      4.98307      1.87310      6.45833        -0.038610      0.004820     -0.022583
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30108882 eV

  ML energy  without entropy=     -320.30108882  ML energy(sigma->0) =     -320.30108882

      MLFF:  cpu time      0.0196: real time      0.0296
     LOOP+:  cpu time      0.0196: real time      0.0296
 Finite differences progress:
  Degree of freedom: 111/126
  Displacement:        2/  2
  Total:             222/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


 Subroutine INISYM returns: Found  1 space group operations
 (whereof  1 operations are pure point group operations),
 and found     1 'primitive' translations

 
 KPOINTS: auto k-points                           

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    1    1    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.71877   -14.25965   -11.80441    -0.09351    -0.34924    -0.10156
  in kB     -27.31858   -28.39564   -23.50647    -0.18621    -0.69545    -0.20225
  external pressure =      -26.41 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.41 kB
  Total+kin.   -27.319     -28.396     -23.506      -0.186      -0.695      -0.202
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925         0.005499      0.028933     -0.022442
     -4.36816      2.20643      9.09076         0.000855     -0.000297      0.000007
      0.76779     -1.50740      4.81293        -0.002474     -0.001538     -0.002185
     -0.18013     -1.04183      5.12405        -0.000925     -0.000289      0.001325
      0.70327     -1.92676      3.79911         0.000264     -0.000325     -0.000436
      1.07692     -2.29111      5.51633        -0.000446     -0.000612     -0.001830
     -1.09942      5.14300      4.81561        -0.002612     -0.000931      0.001040
     -4.19884     -3.35588      7.81085        -0.002140     -0.001826     -0.000415
     -3.33679     -0.84261      7.91664        -0.017389      0.000196      0.000213
     -1.68333      0.12372      9.79044        -0.005816      0.008833      0.017792
     -1.72128      1.34011      2.46286        -0.001495     -0.000530     -0.000834
     -1.65897      1.06724      7.30586        -0.002431      0.018023     -0.006542
     -0.88638      1.80959      4.88979         0.000697      0.000854     -0.001547
     -0.79453      3.51148      6.92430         0.000480      0.001539     -0.000394
     -0.74456     -1.38999      7.80050         0.180768     -0.052301      0.043547
     -0.51108     -1.06699     11.91221         0.003471     -0.002015     -0.000936
     -4.57496      1.42801      9.90761        -0.001215      0.001032      0.000900
      0.76767     -3.51115      7.72611         0.030832      0.001209     -0.001028
      0.88689      5.51608      6.58286        -0.001469     -0.000903      0.002015
      0.83902      1.15139      2.95212        -0.000320     -0.000955      0.001018
      0.90569     -1.86683      9.83541         0.029448      0.000995      0.021038
      0.94654      1.48419      6.78482         0.008872     -0.008345      0.001278
      1.57805     -4.92788      9.81838         0.000632      0.000373      0.000455
      1.91911     -1.13624      7.52886         0.188688      0.105628     -0.091434
      1.82281     -0.45849      4.84301         0.002272     -0.001136      0.012137
     -2.11212      1.00404     12.23492         0.000937      0.000252      0.002261
     -5.83500     -1.31837      7.22510        -0.001589      0.000383     -0.000942
     -1.66085      5.96682      7.20229        -0.000294      0.000105      0.000705
      3.42798      1.19584      3.55220         0.001356      0.001295      0.000522
      3.75571      0.86751      6.55913        -0.006043     -0.006211      0.003107
      4.56770      3.37787      6.98254        -0.000036      0.000182     -0.001602
     -4.60531     -1.81757      8.16265         0.011219      0.005097      0.000356
     -1.84811     -0.26502      8.21164         0.050875     -0.044554     -0.009342
     -1.84404     -0.32870     11.34848         0.000829     -0.000526     -0.013086
     -0.64080      5.02025      6.36263         0.001051     -0.000015     -0.001000
     -0.55494      1.95308      6.48741        -0.008296     -0.005955      0.005339
     -0.51264      1.97708      3.32242         0.001131      0.000673      0.000898
      0.74895     -1.95291      8.22894        -0.463630     -0.047252      0.041748
      0.77401     -1.94861     11.43914        -0.001550      0.000160      0.002630
      0.93668     -5.00445      8.33226        -0.002680     -0.003109     -0.001807
      2.12959      0.28845      3.34159        -0.000311      0.001650     -0.003466
      4.98307      1.87310      6.45833         0.002985      0.002212      0.000938
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30106955 eV

  ML energy  without entropy=     -320.30106955  ML energy(sigma->0) =     -320.30106955

      MLFF:  cpu time      0.0198: real time      0.0259
     LOOP+:  cpu time      0.0198: real time      0.0259
 Finite differences progress:
  Degree of freedom: 112/126
  Displacement:        1/  2
  Total:             223/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


 Subroutine INISYM returns: Found  1 space group operations
 (whereof  1 operations are pure point group operations),
 and found     1 'primitive' translations

 
 KPOINTS: auto k-points                           

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    1    1    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.49262   -14.38817   -11.99141    -0.62122    -0.24804     0.23005
  in kB     -26.86824   -28.65157   -23.87883    -1.23705    -0.49392     0.45811
  external pressure =      -26.47 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.47 kB
  Total+kin.   -26.868     -28.652     -23.879      -1.237      -0.494       0.458
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925        -0.005349     -0.028209      0.021999
     -4.36816      2.20643      9.09076        -0.000734      0.000600      0.000353
      0.76779     -1.50740      4.81293         0.003123      0.001225      0.002154
     -0.18013     -1.04183      5.12405         0.001111      0.000144     -0.001206
      0.70327     -1.92676      3.79911        -0.000098      0.000243      0.000464
      1.07692     -2.29111      5.51633         0.000612      0.000583      0.001882
     -1.09942      5.14300      4.81561         0.002162      0.000854     -0.001161
     -4.19884     -3.35588      7.81085         0.002407      0.002067      0.000471
     -3.33679     -0.84261      7.91664         0.017140      0.000356      0.000063
     -1.68333      0.12372      9.79044         0.006124     -0.009032     -0.018050
     -1.72128      1.34011      2.46286         0.001852      0.000579      0.000622
     -1.65897      1.06724      7.30586         0.003177     -0.018588      0.006580
     -0.88638      1.80959      4.88979        -0.001263     -0.000433      0.001493
     -0.79453      3.51148      6.92430        -0.000841     -0.001456      0.000457
     -0.74456     -1.38999      7.80050        -0.192268      0.056428     -0.046954
     -0.51108     -1.06699     11.91221        -0.003714      0.001668      0.000991
     -4.57496      1.42801      9.90761         0.001648      0.000076      0.000369
      0.76767     -3.51115      7.72611        -0.030402      0.000505      0.001130
      0.88689      5.51608      6.58286         0.001333      0.000682     -0.002490
      0.83902      1.15139      2.95212         0.000373      0.001054     -0.000301
      0.90569     -1.86683      9.83541        -0.030244     -0.001331     -0.022664
      0.94654      1.48419      6.78482        -0.008521      0.008873     -0.002263
      1.57805     -4.92788      9.81838        -0.000591     -0.000413     -0.000398
      1.91911     -1.13624      7.52886        -0.183271     -0.098634      0.086108
      1.82281     -0.45849      4.84301        -0.001722      0.000878     -0.011920
     -2.11212      1.00404     12.23492        -0.000912     -0.000697     -0.002248
     -5.83500     -1.31837      7.22510         0.001600     -0.000510      0.000737
     -1.66085      5.96682      7.20229         0.000315      0.000215     -0.000861
      3.42798      1.19584      3.55220        -0.001417     -0.001076     -0.000470
      3.75571      0.86751      6.55913         0.006233      0.005810     -0.002858
      4.56770      3.37787      6.98254         0.000042     -0.000528      0.001717
     -4.60531     -1.81757      8.16265        -0.011647     -0.004903     -0.000419
     -1.84811     -0.26502      8.21164        -0.051525      0.044747      0.009431
     -1.84404     -0.32870     11.34848        -0.000918      0.000119      0.013102
     -0.64080      5.02025      6.36263        -0.001502      0.000064      0.000771
     -0.55494      1.95308      6.48741         0.008389      0.006388     -0.005784
     -0.51264      1.97708      3.32242        -0.001068     -0.000294     -0.000743
      0.72895     -1.95291      8.22894         0.468229      0.033430     -0.031657
      0.77401     -1.94861     11.43914         0.001290     -0.000687     -0.002786
      0.93668     -5.00445      8.33226         0.002911      0.003103      0.001689
      2.12959      0.28845      3.34159         0.000600     -0.001419      0.003626
      4.98307      1.87310      6.45833        -0.002666     -0.002479     -0.000977
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30105867 eV

  ML energy  without entropy=     -320.30105867  ML energy(sigma->0) =     -320.30105867

      MLFF:  cpu time      0.0202: real time      0.0232
     LOOP+:  cpu time      0.0202: real time      0.0232
 Finite differences progress:
  Degree of freedom: 112/126
  Displacement:        2/  2
  Total:             224/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


 Subroutine INISYM returns: Found  1 space group operations
 (whereof  1 operations are pure point group operations),
 and found     1 'primitive' translations

 
 KPOINTS: auto k-points                           

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    1    1    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.33313   -14.59172   -11.83438    -0.29231    -0.46656     0.00815
  in kB     -26.55065   -29.05691   -23.56613    -0.58209    -0.92908     0.01622
  external pressure =      -26.39 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.39 kB
  Total+kin.   -26.551     -29.057     -23.566      -0.582      -0.929       0.016
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925         0.014591      0.024896     -0.023690
     -4.36816      2.20643      9.09076        -0.000119      0.001173      0.000545
      0.76779     -1.50740      4.81293        -0.000836     -0.001457     -0.001081
     -0.18013     -1.04183      5.12405         0.000079      0.000347     -0.000716
      0.70327     -1.92676      3.79911         0.000094     -0.000053     -0.000426
      1.07692     -2.29111      5.51633        -0.000185     -0.001918      0.001744
     -1.09942      5.14300      4.81561         0.000730      0.000314     -0.000820
     -4.19884     -3.35588      7.81085        -0.000022      0.001381      0.000611
     -3.33679     -0.84261      7.91664         0.007872      0.000439      0.000032
     -1.68333      0.12372      9.79044         0.004455     -0.003898     -0.010050
     -1.72128      1.34011      2.46286         0.000260     -0.001082      0.002519
     -1.65897      1.06724      7.30586         0.002430     -0.004934      0.001787
     -0.88638      1.80959      4.88979         0.000543     -0.001166      0.003292
     -0.79453      3.51148      6.92430         0.000366     -0.002747      0.000453
     -0.74456     -1.38999      7.80050        -0.054950      0.050360     -0.017948
     -0.51108     -1.06699     11.91221         0.000291     -0.001196     -0.000796
     -4.57496      1.42801      9.90761        -0.000082     -0.000783     -0.000798
      0.76767     -3.51115      7.72611        -0.001859      0.204368      0.054950
      0.88689      5.51608      6.58286         0.000368     -0.002061     -0.002353
      0.83902      1.15139      2.95212        -0.002423     -0.000940      0.001135
      0.90569     -1.86683      9.83541         0.000786      0.028939      0.011478
      0.94654      1.48419      6.78482         0.003115     -0.009048      0.003889
      1.57805     -4.92788      9.81838         0.004370     -0.010465      0.021508
      1.91911     -1.13624      7.52886         0.106993      0.107633     -0.062626
      1.82281     -0.45849      4.84301        -0.000625     -0.001315      0.009617
     -2.11212      1.00404     12.23492         0.007716     -0.019516     -0.008610
     -5.83500     -1.31837      7.22510         0.001021      0.000517      0.000099
     -1.66085      5.96682      7.20229        -0.001450     -0.002082     -0.000449
      3.42798      1.19584      3.55220        -0.014758     -0.017983      0.004284
      3.75571      0.86751      6.55913        -0.007161     -0.005660      0.005272
      4.56770      3.37787      6.98254        -0.000214      0.002904      0.000165
     -4.60531     -1.81757      8.16265        -0.004219     -0.003642      0.000763
     -1.84811     -0.26502      8.21164        -0.028034      0.018774      0.003292
     -1.84404     -0.32870     11.34848        -0.005422      0.009403      0.014551
     -0.64080      5.02025      6.36263        -0.000409      0.001692      0.000384
     -0.55494      1.95308      6.48741        -0.003049      0.007934     -0.005664
     -0.51264      1.97708      3.32242         0.000235      0.000573     -0.002248
      0.73895     -1.94291      8.22894        -0.042316     -0.454945      0.028338
      0.77401     -1.94861     11.43914        -0.000229     -0.001827      0.000326
      0.93668     -5.00445      8.33226        -0.005132      0.075096     -0.013558
      2.12959      0.28845      3.34159         0.011236      0.008083     -0.003178
      4.98307      1.87310      6.45833         0.005942      0.003890     -0.016023
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30110621 eV

  ML energy  without entropy=     -320.30110621  ML energy(sigma->0) =     -320.30110621

      MLFF:  cpu time      0.0204: real time      0.0230
     LOOP+:  cpu time      0.0204: real time      0.0230
 Finite differences progress:
  Degree of freedom: 113/126
  Displacement:        1/  2
  Total:             225/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


 Subroutine INISYM returns: Found  1 space group operations
 (whereof  1 operations are pure point group operations),
 and found     1 'primitive' translations

 
 KPOINTS: auto k-points                           

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    1    1    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.88734   -14.04814   -11.96281    -0.42053    -0.11696     0.11783
  in kB     -27.65425   -27.97445   -23.82188    -0.83741    -0.23291     0.23464
  external pressure =      -26.48 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.48 kB
  Total+kin.   -27.654     -27.974     -23.822      -0.837      -0.233       0.235
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925        -0.014381     -0.024396      0.023311
     -4.36816      2.20643      9.09076         0.000270     -0.000806     -0.000110
      0.76779     -1.50740      4.81293         0.001481      0.001155      0.001062
     -0.18013     -1.04183      5.12405         0.000108     -0.000509      0.000859
      0.70327     -1.92676      3.79911         0.000069     -0.000034      0.000454
      1.07692     -2.29111      5.51633         0.000381      0.001901     -0.001794
     -1.09942      5.14300      4.81561        -0.001210     -0.000397      0.000721
     -4.19884     -3.35588      7.81085         0.000296     -0.001168     -0.000547
     -3.33679     -0.84261      7.91664        -0.008323      0.000131      0.000241
     -1.68333      0.12372      9.79044        -0.004225      0.003853      0.010076
     -1.72128      1.34011      2.46286         0.000083      0.001146     -0.002774
     -1.65897      1.06724      7.30586        -0.001709      0.004574     -0.001821
     -0.88638      1.80959      4.88979        -0.001104      0.001614     -0.003354
     -0.79453      3.51148      6.92430        -0.000718      0.002831     -0.000394
     -0.74456     -1.38999      7.80050         0.053646     -0.051781      0.017780
     -0.51108     -1.06699     11.91221        -0.000544      0.000874      0.000879
     -4.57496      1.42801      9.90761         0.000530      0.001908      0.002112
      0.76767     -3.51115      7.72611         0.002684     -0.218395     -0.060187
      0.88689      5.51608      6.58286        -0.000494      0.001867      0.001895
      0.83902      1.15139      2.95212         0.002514      0.001037     -0.000415
      0.90569     -1.86683      9.83541        -0.001251     -0.029646     -0.013224
      0.94654      1.48419      6.78482        -0.002781      0.009629     -0.004875
      1.57805     -4.92788      9.81838        -0.004436      0.010579     -0.021843
      1.91911     -1.13624      7.52886        -0.104177     -0.106266      0.060471
      1.82281     -0.45849      4.84301         0.001178      0.001092     -0.009539
     -2.11212      1.00404     12.23492        -0.007803      0.019345      0.008761
     -5.83500     -1.31837      7.22510        -0.001044     -0.000651     -0.000309
     -1.66085      5.96682      7.20229         0.001492      0.002443      0.000306
      3.42798      1.19584      3.55220         0.014925      0.018473     -0.004278
      3.75571      0.86751      6.55913         0.007428      0.005339     -0.005079
      4.56770      3.37787      6.98254         0.000231     -0.003264     -0.000088
     -4.60531     -1.81757      8.16265         0.003880      0.003888     -0.000843
     -1.84811     -0.26502      8.21164         0.027745     -0.019134     -0.003242
     -1.84404     -0.32870     11.34848         0.005387     -0.009942     -0.014721
     -0.64080      5.02025      6.36263        -0.000046     -0.001652     -0.000626
     -0.55494      1.95308      6.48741         0.003067     -0.007562      0.005240
     -0.51264      1.97708      3.32242        -0.000170     -0.000188      0.002407
      0.73895     -1.96291      8.22894         0.038363      0.469059     -0.019111
      0.77401     -1.94861     11.43914        -0.000031      0.001318     -0.000448
      0.93668     -5.00445      8.33226         0.005434     -0.076146      0.013529
      2.12959      0.28845      3.34159        -0.011076     -0.007935      0.003360
      4.98307      1.87310      6.45833        -0.005665     -0.004185      0.016158
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30106116 eV

  ML energy  without entropy=     -320.30106116  ML energy(sigma->0) =     -320.30106116

      MLFF:  cpu time      0.0215: real time      0.0219
     LOOP+:  cpu time      0.0215: real time      0.0219
 Finite differences progress:
  Degree of freedom: 113/126
  Displacement:        2/  2
  Total:             226/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


 Subroutine INISYM returns: Found  1 space group operations
 (whereof  1 operations are pure point group operations),
 and found     1 'primitive' translations

 
 KPOINTS: auto k-points                           

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    1    1    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.77323   -14.49567   -11.49936    -0.42107    -0.23288     0.17039
  in kB     -27.42702   -28.86565   -22.89901    -0.83850    -0.46373     0.33931
  external pressure =      -26.40 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.40 kB
  Total+kin.   -27.427     -28.866     -22.899      -0.838      -0.464       0.339
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925        -0.010613     -0.023429      0.013568
     -4.36816      2.20643      9.09076         0.000602      0.001482      0.000135
      0.76779     -1.50740      4.81293         0.001794     -0.003803      0.003023
     -0.18013     -1.04183      5.12405        -0.000620      0.000194      0.002451
      0.70327     -1.92676      3.79911        -0.000198      0.000171     -0.001190
      1.07692     -2.29111      5.51633        -0.000813      0.003250      0.005695
     -1.09942      5.14300      4.81561        -0.001326     -0.000140     -0.002270
     -4.19884     -3.35588      7.81085        -0.002644      0.001779     -0.001276
     -3.33679     -0.84261      7.91664        -0.007783      0.000340     -0.000353
     -1.68333      0.12372      9.79044         0.003006      0.000042      0.006490
     -1.72128      1.34011      2.46286        -0.000935      0.002781     -0.001180
     -1.65897      1.06724      7.30586        -0.001879      0.003514     -0.000732
     -0.88638      1.80959      4.88979        -0.001126      0.001173     -0.001508
     -0.79453      3.51148      6.92430        -0.000253      0.001128     -0.000333
     -0.74456     -1.38999      7.80050         0.041843     -0.017270      0.043893
     -0.51108     -1.06699     11.91221         0.013664     -0.008878     -0.012643
     -4.57496      1.42801      9.90761        -0.000408     -0.000752      0.001006
      0.76767     -3.51115      7.72611        -0.000992      0.057715      0.048487
      0.88689      5.51608      6.58286         0.002970     -0.000373     -0.000189
      0.83902      1.15139      2.95212        -0.001054      0.000463     -0.000350
      0.90569     -1.86683      9.83541         0.025270      0.011798      0.259694
      0.94654      1.48419      6.78482        -0.003400      0.008899     -0.001969
      1.57805     -4.92788      9.81838         0.002050      0.003525      0.007590
      1.91911     -1.13624      7.52886        -0.090844     -0.060669      0.085564
      1.82281     -0.45849      4.84301         0.001290      0.001675     -0.005421
     -2.11212      1.00404     12.23492         0.003804     -0.007196     -0.002081
     -5.83500     -1.31837      7.22510        -0.012345     -0.003034     -0.016806
     -1.66085      5.96682      7.20229         0.000778     -0.000128     -0.001791
      3.42798      1.19584      3.55220        -0.002966     -0.004780      0.001406
      3.75571      0.86751      6.55913         0.006805      0.006688     -0.001405
      4.56770      3.37787      6.98254         0.000927      0.016537     -0.012794
     -4.60531     -1.81757      8.16265         0.012080     -0.000567      0.007743
     -1.84811     -0.26502      8.21164         0.006570     -0.007536     -0.008147
     -1.84404     -0.32870     11.34848        -0.013929      0.009027      0.000733
     -0.64080      5.02025      6.36263        -0.001272     -0.000382      0.000387
     -0.55494      1.95308      6.48741         0.002899     -0.004051      0.001378
     -0.51264      1.97708      3.32242         0.001667     -0.001085      0.001837
      0.73895     -1.95291      8.23894         0.033942      0.022292     -0.487774
      0.77401     -1.94861     11.43914        -0.003107     -0.001601      0.074956
      0.93668     -5.00445      8.33226        -0.002591      0.008700     -0.010028
      2.12959      0.28845      3.34159         0.000169     -0.000635      0.003601
      4.98307      1.87310      6.45833        -0.001033     -0.016865      0.000603
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30097182 eV

  ML energy  without entropy=     -320.30097182  ML energy(sigma->0) =     -320.30097182

      MLFF:  cpu time      0.0214: real time      0.0225
     LOOP+:  cpu time      0.0214: real time      0.0225
 Finite differences progress:
  Degree of freedom: 114/126
  Displacement:        1/  2
  Total:             227/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


 Subroutine INISYM returns: Found  1 space group operations
 (whereof  1 operations are pure point group operations),
 and found     1 'primitive' translations

 
 KPOINTS: auto k-points                           

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    1    1    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.45045   -14.15631   -12.27919    -0.29049    -0.35613    -0.03906
  in kB     -26.78426   -28.18987   -24.45189    -0.57846    -0.70916    -0.07778
  external pressure =      -26.48 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.48 kB
  Total+kin.   -26.784     -28.190     -24.452      -0.578      -0.709      -0.078
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925         0.010769      0.024051     -0.013760
     -4.36816      2.20643      9.09076        -0.000414     -0.001049      0.000413
      0.76779     -1.50740      4.81293        -0.001167      0.003555     -0.003119
     -0.18013     -1.04183      5.12405         0.000790     -0.000366     -0.002341
      0.70327     -1.92676      3.79911         0.000361     -0.000280      0.001219
      1.07692     -2.29111      5.51633         0.001003     -0.003341     -0.005677
     -1.09942      5.14300      4.81561         0.000825      0.000054      0.002130
     -4.19884     -3.35588      7.81085         0.002855     -0.001539      0.001311
     -3.33679     -0.84261      7.91664         0.007283      0.000211      0.000618
     -1.68333      0.12372      9.79044        -0.002684     -0.000168     -0.006442
     -1.72128      1.34011      2.46286         0.001274     -0.002675      0.000943
     -1.65897      1.06724      7.30586         0.002585     -0.003847      0.000691
     -0.88638      1.80959      4.88979         0.000559     -0.000727      0.001417
     -0.79453      3.51148      6.92430        -0.000105     -0.001014      0.000391
     -0.74456     -1.38999      7.80050        -0.042178      0.016305     -0.042879
     -0.51108     -1.06699     11.91221        -0.013665      0.008378      0.012485
     -4.57496      1.42801      9.90761         0.000834      0.001862      0.000261
      0.76767     -3.51115      7.72611         0.001576     -0.057992     -0.047907
      0.88689      5.51608      6.58286        -0.003063      0.000146     -0.000265
      0.83902      1.15139      2.95212         0.001108     -0.000366      0.001058
      0.90569     -1.86683      9.83541        -0.023590     -0.011137     -0.242208
      0.94654      1.48419      6.78482         0.003723     -0.008263      0.000959
      1.57805     -4.92788      9.81838        -0.002021     -0.003440     -0.007533
      1.91911     -1.13624      7.52886         0.092192      0.062817     -0.084856
      1.82281     -0.45849      4.84301        -0.000752     -0.001895      0.005436
     -2.11212      1.00404     12.23492        -0.003765      0.006753      0.002120
     -5.83500     -1.31837      7.22510         0.012145      0.002858      0.016329
     -1.66085      5.96682      7.20229        -0.000755      0.000455      0.001626
      3.42798      1.19584      3.55220         0.002932      0.005020     -0.001369
      3.75571      0.86751      6.55913        -0.006530     -0.006986      0.001620
      4.56770      3.37787      6.98254        -0.000906     -0.016586      0.012635
     -4.60531     -1.81757      8.16265        -0.012265      0.000800     -0.007722
     -1.84811     -0.26502      8.21164        -0.006669      0.007227      0.008165
     -1.84404     -0.32870     11.34848         0.013657     -0.009325     -0.000858
     -0.64080      5.02025      6.36263         0.000819      0.000425     -0.000620
     -0.55494      1.95308      6.48741        -0.002862      0.004379     -0.001766
     -0.51264      1.97708      3.32242        -0.001581      0.001453     -0.001665
      0.73895     -1.95291      8.21894        -0.039480     -0.025248      0.466886
      0.77401     -1.94861     11.43914         0.002881      0.001076     -0.073555
      0.93668     -5.00445      8.33226         0.002817     -0.008801      0.009879
      2.12959      0.28845      3.34159         0.000125      0.000874     -0.003425
      4.98307      1.87310      6.45833         0.001337      0.016346     -0.000629
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30104222 eV

  ML energy  without entropy=     -320.30104222  ML energy(sigma->0) =     -320.30104222

      MLFF:  cpu time      0.0210: real time      0.0222
     LOOP+:  cpu time      0.0210: real time      0.0222
 Finite differences progress:
  Degree of freedom: 114/126
  Displacement:        2/  2
  Total:             228/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


 Subroutine INISYM returns: Found  1 space group operations
 (whereof  1 operations are pure point group operations),
 and found     1 'primitive' translations

 
 KPOINTS: auto k-points                           

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    1    1    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.59120   -14.41503   -11.82160    -0.10888    -0.28953     0.26803
  in kB     -27.06455   -28.70506   -23.54070    -0.21682    -0.57655     0.53374
  external pressure =      -26.44 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.44 kB
  Total+kin.   -27.065     -28.705     -23.541      -0.217      -0.577       0.534
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925        -0.000020      0.001826     -0.000561
     -4.36816      2.20643      9.09076         0.000466      0.000561      0.001025
      0.76779     -1.50740      4.81293         0.000535     -0.000223      0.000008
     -0.18013     -1.04183      5.12405         0.000066     -0.000071     -0.000046
      0.70327     -1.92676      3.79911         0.000049      0.000003      0.000001
      1.07692     -2.29111      5.51633         0.000203      0.000049      0.000004
     -1.09942      5.14300      4.81561        -0.007031      0.001018     -0.023145
     -4.19884     -3.35588      7.81085        -0.009380      0.016953     -0.004619
     -3.33679     -0.84261      7.91664        -0.018016     -0.005832     -0.006433
     -1.68333      0.12372      9.79044        -0.007954      0.006324     -0.018568
     -1.72128      1.34011      2.46286         0.004341     -0.001247      0.001247
     -1.65897      1.06724      7.30586        -0.001747     -0.000912     -0.001460
     -0.88638      1.80959      4.88979        -0.000251      0.002345     -0.002686
     -0.79453      3.51148      6.92430        -0.002253     -0.000514     -0.002010
     -0.74456     -1.38999      7.80050         0.000980     -0.001710      0.000565
     -0.51108     -1.06699     11.91221         0.157142     -0.085901     -0.049293
     -4.57496      1.42801      9.90761        -0.001114      0.000236     -0.000897
      0.76767     -3.51115      7.72611        -0.000017      0.002652      0.001305
      0.88689      5.51608      6.58286        -0.020429     -0.003621     -0.004206
      0.83902      1.15139      2.95212        -0.001737      0.002442      0.000208
      0.90569     -1.86683      9.83541         0.030094     -0.000401     -0.019665
      0.94654      1.48419      6.78482        -0.000376     -0.000818     -0.000831
      1.57805     -4.92788      9.81838         0.002076      0.001290      0.000640
      1.91911     -1.13624      7.52886         0.000306     -0.000201      0.000334
      1.82281     -0.45849      4.84301        -0.000030     -0.000289      0.000018
     -2.11212      1.00404     12.23492        -0.010502      0.013942      0.005463
     -5.83500     -1.31837      7.22510         0.171680      0.070216      0.073231
     -1.66085      5.96682      7.20229        -0.002356     -0.000199     -0.001650
      3.42798      1.19584      3.55220        -0.002053      0.000883      0.000963
      3.75571      0.86751      6.55913         0.000020     -0.000366      0.000485
      4.56770      3.37787      6.98254         0.035831      0.024030     -0.006271
     -4.60531     -1.81757      8.16265         0.054561     -0.006942      0.042291
     -1.84811     -0.26502      8.21164         0.010996      0.004850      0.013326
     -1.84404     -0.32870     11.34848         0.058236     -0.035757      0.014128
     -0.64080      5.02025      6.36263         0.012550      0.003348      0.012088
     -0.55494      1.95308      6.48741         0.001148      0.000280      0.001591
     -0.51264      1.97708      3.32242        -0.000225     -0.012336      0.002971
      0.73895     -1.95291      8.22894        -0.001752     -0.000250     -0.002995
      0.78401     -1.94861     11.43914        -0.456852      0.011786     -0.021328
      0.93668     -5.00445      8.33226         0.004629     -0.007911     -0.007023
      2.12959      0.28845      3.34159         0.001785     -0.000065      0.000295
      4.98307      1.87310      6.45833        -0.003598      0.000532      0.001500
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30110968 eV

  ML energy  without entropy=     -320.30110968  ML energy(sigma->0) =     -320.30110968

      MLFF:  cpu time      0.0195: real time      0.0401
     LOOP+:  cpu time      0.0195: real time      0.0401
 Finite differences progress:
  Degree of freedom: 115/126
  Displacement:        1/  2
  Total:             229/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


 Subroutine INISYM returns: Found  1 space group operations
 (whereof  1 operations are pure point group operations),
 and found     1 'primitive' translations

 
 KPOINTS: auto k-points                           

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    1    1    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.62227   -14.23118   -11.97345    -0.60718    -0.29290    -0.13556
  in kB     -27.12641   -28.33895   -23.84306    -1.20910    -0.58326    -0.26995
  external pressure =      -26.44 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.44 kB
  Total+kin.   -27.126     -28.339     -23.843      -1.209      -0.583      -0.270
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925         0.000107     -0.001412      0.000381
     -4.36816      2.20643      9.09076        -0.000325     -0.000239     -0.000639
      0.76779     -1.50740      4.81293         0.000114     -0.000079      0.000049
     -0.18013     -1.04183      5.12405         0.000084     -0.000055      0.000060
      0.70327     -1.92676      3.79911         0.000118     -0.000094      0.000011
      1.07692     -2.29111      5.51633        -0.000007     -0.000100      0.000026
     -1.09942      5.14300      4.81561         0.006569     -0.001086      0.022917
     -4.19884     -3.35588      7.81085         0.009591     -0.016571      0.004670
     -3.33679     -0.84261      7.91664         0.017554      0.006355      0.006694
     -1.68333      0.12372      9.79044         0.008181     -0.006438      0.018679
     -1.72128      1.34011      2.46286        -0.003898      0.001287     -0.001437
     -1.65897      1.06724      7.30586         0.002408      0.000530      0.001450
     -0.88638      1.80959      4.88979        -0.000313     -0.001872      0.002588
     -0.79453      3.51148      6.92430         0.001907      0.000648      0.002050
     -0.74456     -1.38999      7.80050        -0.001783      0.000870     -0.000461
     -0.51108     -1.06699     11.91221        -0.164712      0.091927      0.052658
     -4.57496      1.42801      9.90761         0.001539      0.000843      0.002138
      0.76767     -3.51115      7.72611         0.000572     -0.002829     -0.001649
      0.88689      5.51608      6.58286         0.020441      0.003425      0.003741
      0.83902      1.15139      2.95212         0.001781     -0.002327      0.000504
      0.90569     -1.86683      9.83541        -0.030785      0.000052      0.021178
      0.94654      1.48419      6.78482         0.000688      0.001501     -0.000180
      1.57805     -4.92788      9.81838        -0.001995     -0.001388     -0.000748
      1.91911     -1.13624      7.52886        -0.001113      0.000851     -0.000271
      1.82281     -0.45849      4.84301         0.000576      0.000066      0.000003
     -2.11212      1.00404     12.23492         0.010520     -0.014362     -0.005436
     -5.83500     -1.31837      7.22510        -0.163361     -0.065555     -0.068035
     -1.66085      5.96682      7.20229         0.002410      0.000521      0.001462
      3.42798      1.19584      3.55220         0.002060     -0.000618     -0.000945
      3.75571      0.86751      6.55913         0.000206     -0.000042     -0.000282
      4.56770      3.37787      6.98254        -0.035439     -0.022921      0.006114
     -4.60531     -1.81757      8.16265        -0.054558      0.007212     -0.041954
     -1.84811     -0.26502      8.21164        -0.011015     -0.005157     -0.013313
     -1.84404     -0.32870     11.34848        -0.058719      0.035745     -0.014255
     -0.64080      5.02025      6.36263        -0.013039     -0.003326     -0.012275
     -0.55494      1.95308      6.48741        -0.001076      0.000039     -0.001986
     -0.51264      1.97708      3.32242         0.000245      0.012616     -0.002823
      0.73895     -1.95291      8.22894         0.001088     -0.000052      0.002993
      0.76401     -1.94861     11.43914         0.455508     -0.025439      0.010903
      0.93668     -5.00445      8.33226        -0.004414      0.007887      0.006999
      2.12959      0.28845      3.34159        -0.001552      0.000270     -0.000091
      4.98307      1.87310      6.45833         0.003840     -0.000682     -0.001488
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30111596 eV

  ML energy  without entropy=     -320.30111596  ML energy(sigma->0) =     -320.30111596

      MLFF:  cpu time      0.0203: real time      0.0255
     LOOP+:  cpu time      0.0203: real time      0.0255
 Finite differences progress:
  Degree of freedom: 115/126
  Displacement:        2/  2
  Total:             230/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


 Subroutine INISYM returns: Found  1 space group operations
 (whereof  1 operations are pure point group operations),
 and found     1 'primitive' translations

 
 KPOINTS: auto k-points                           

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    1    1    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.37073   -14.65124   -11.87647    -0.45988    -0.16799     0.06309
  in kB     -26.62551   -29.17544   -23.64995    -0.91577    -0.33453     0.12564
  external pressure =      -26.48 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.48 kB
  Total+kin.   -26.626     -29.175     -23.650      -0.916      -0.335       0.126
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925         0.008994      0.005965     -0.000395
     -4.36816      2.20643      9.09076        -0.000207      0.000492      0.000357
      0.76779     -1.50740      4.81293         0.000398      0.000151      0.000039
     -0.18013     -1.04183      5.12405         0.000172      0.000086      0.000031
      0.70327     -1.92676      3.79911         0.000067     -0.000091      0.000063
      1.07692     -2.29111      5.51633         0.000133      0.000147     -0.000081
     -1.09942      5.14300      4.81561        -0.000901      0.002250     -0.007302
     -4.19884     -3.35588      7.81085        -0.001111      0.010009      0.000621
     -3.33679     -0.84261      7.91664        -0.005636     -0.000886     -0.000083
     -1.68333      0.12372      9.79044         0.004908     -0.004005      0.010559
     -1.72128      1.34011      2.46286         0.014723     -0.011066      0.006053
     -1.65897      1.06724      7.30586        -0.000430     -0.001464      0.001700
     -0.88638      1.80959      4.88979         0.000741      0.000529      0.002923
     -0.79453      3.51148      6.92430         0.000401      0.001093     -0.000183
     -0.74456     -1.38999      7.80050        -0.001742      0.000564      0.001298
     -0.51108     -1.06699     11.91221        -0.091125      0.091281      0.036062
     -4.57496      1.42801      9.90761         0.001072     -0.000203      0.000500
      0.76767     -3.51115      7.72611         0.000827      0.002807     -0.000007
      0.88689      5.51608      6.58286         0.013712      0.003501      0.000678
      0.83902      1.15139      2.95212         0.002658     -0.000857      0.000782
      0.90569     -1.86683      9.83541        -0.000151      0.028633     -0.011304
      0.94654      1.48419      6.78482        -0.002203     -0.000194      0.000086
      1.57805     -4.92788      9.81838         0.005204     -0.010010     -0.020773
      1.91911     -1.13624      7.52886        -0.000928     -0.000699      0.000394
      1.82281     -0.45849      4.84301        -0.001015     -0.001388     -0.000727
     -2.11212      1.00404     12.23492         0.007687     -0.009007     -0.005878
     -5.83500     -1.31837      7.22510         0.064551      0.063488      0.033868
     -1.66085      5.96682      7.20229         0.001292     -0.000079     -0.001184
      3.42798      1.19584      3.55220        -0.000308     -0.001833     -0.003187
      3.75571      0.86751      6.55913        -0.009527     -0.017038     -0.001225
      4.56770      3.37787      6.98254         0.023843      0.214430     -0.054955
     -4.60531     -1.81757      8.16265         0.012966     -0.011436      0.009833
     -1.84811     -0.26502      8.21164         0.001623      0.000103     -0.007569
     -1.84404     -0.32870     11.34848        -0.039674      0.019911     -0.007591
     -0.64080      5.02025      6.36263        -0.005649     -0.003366      0.001734
     -0.55494      1.95308      6.48741         0.000491      0.000751     -0.001984
     -0.51264      1.97708      3.32242        -0.012946     -0.001569     -0.008686
      0.73895     -1.95291      8.22894         0.000089     -0.001711     -0.001342
      0.77401     -1.93861     11.43914         0.020897     -0.451375     -0.006887
      0.93668     -5.00445      8.33226        -0.001491      0.006245      0.020238
      2.12959      0.28845      3.34159         0.000056      0.001718      0.001245
      4.98307      1.87310      6.45833        -0.012458      0.074126      0.012281
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30112291 eV

  ML energy  without entropy=     -320.30112291  ML energy(sigma->0) =     -320.30112291

      MLFF:  cpu time      0.0257: real time      0.0276
     LOOP+:  cpu time      0.0257: real time      0.0276
 Finite differences progress:
  Degree of freedom: 116/126
  Displacement:        1/  2
  Total:             231/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


 Subroutine INISYM returns: Found  1 space group operations
 (whereof  1 operations are pure point group operations),
 and found     1 'primitive' translations

 
 KPOINTS: auto k-points                           

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    1    1    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.84782   -13.98603   -11.92097    -0.25334    -0.42745     0.06479
  in kB     -27.57555   -27.85078   -23.73857    -0.50449    -0.85120     0.12901
  external pressure =      -26.39 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.39 kB
  Total+kin.   -27.576     -27.851     -23.739      -0.504      -0.851       0.129
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925        -0.009031     -0.005626      0.000211
     -4.36816      2.20643      9.09076         0.000341     -0.000190      0.000031
      0.76779     -1.50740      4.81293         0.000247     -0.000458      0.000017
     -0.18013     -1.04183      5.12405        -0.000023     -0.000211     -0.000016
      0.70327     -1.92676      3.79911         0.000099     -0.000003     -0.000051
      1.07692     -2.29111      5.51633         0.000061     -0.000199      0.000111
     -1.09942      5.14300      4.81561         0.000429     -0.002357      0.007253
     -4.19884     -3.35588      7.81085         0.001325     -0.009863     -0.000558
     -3.33679     -0.84261      7.91664         0.005293      0.001460      0.000364
     -1.68333      0.12372      9.79044        -0.004697      0.003958     -0.010557
     -1.72128      1.34011      2.46286        -0.014518      0.011252     -0.006357
     -1.65897      1.06724      7.30586         0.001112      0.001112     -0.001730
     -0.88638      1.80959      4.88979        -0.001330     -0.000081     -0.003046
     -0.79453      3.51148      6.92430        -0.000759     -0.000988      0.000241
     -0.74456     -1.38999      7.80050         0.000976     -0.001414     -0.001212
     -0.51108     -1.06699     11.91221         0.087221     -0.090608     -0.034639
     -4.57496      1.42801      9.90761        -0.000647      0.001313      0.000743
      0.76767     -3.51115      7.72611        -0.000270     -0.003003     -0.000293
      0.88689      5.51608      6.58286        -0.013844     -0.003724     -0.001135
      0.83902      1.15139      2.95212        -0.002645      0.000959     -0.000080
      0.90569     -1.86683      9.83541        -0.000357     -0.029411      0.012920
      0.94654      1.48419      6.78482         0.002561      0.000875     -0.001092
      1.57805     -4.92788      9.81838        -0.005223      0.010017      0.021009
      1.91911     -1.13624      7.52886         0.000133      0.001372     -0.000345
      1.82281     -0.45849      4.84301         0.001578      0.001187      0.000765
     -2.11212      1.00404     12.23492        -0.007716      0.008679      0.005979
     -5.83500     -1.31837      7.22510        -0.063515     -0.064181     -0.033466
     -1.66085      5.96682      7.20229        -0.001273      0.000414      0.001033
      3.42798      1.19584      3.55220         0.000341      0.002126      0.003251
      3.75571      0.86751      6.55913         0.009880      0.016842      0.001435
      4.56770      3.37787      6.98254        -0.025718     -0.229611      0.059746
     -4.60531     -1.81757      8.16265        -0.013317      0.011733     -0.009940
     -1.84811     -0.26502      8.21164        -0.001736     -0.000442      0.007620
     -1.84404     -0.32870     11.34848         0.039416     -0.020390      0.007478
     -0.64080      5.02025      6.36263         0.005199      0.003425     -0.001992
     -0.55494      1.95308      6.48741        -0.000430     -0.000427      0.001601
     -0.51264      1.97708      3.32242         0.013174      0.001977      0.008937
      0.73895     -1.95291      8.22894        -0.000758      0.001434      0.001337
      0.77401     -1.95861     11.43914        -0.016303      0.466070     -0.001704
      0.93668     -5.00445      8.33226         0.001697     -0.006310     -0.020461
      2.12959      0.28845      3.34159         0.000181     -0.001529     -0.001061
      4.98307      1.87310      6.45833         0.012847     -0.075176     -0.012347
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30107739 eV

  ML energy  without entropy=     -320.30107739  ML energy(sigma->0) =     -320.30107739

      MLFF:  cpu time      0.0197: real time      0.0383
     LOOP+:  cpu time      0.0197: real time      0.0383
 Finite differences progress:
  Degree of freedom: 116/126
  Displacement:        2/  2
  Total:             232/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


 Subroutine INISYM returns: Found  1 space group operations
 (whereof  1 operations are pure point group operations),
 and found     1 'primitive' translations

 
 KPOINTS: auto k-points                           

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    1    1    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.41844   -14.21370   -12.32587    -0.34124    -0.25380     0.15225
  in kB     -26.72052   -28.30414   -24.54486    -0.67953    -0.50539     0.30319
  external pressure =      -26.52 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.52 kB
  Total+kin.   -26.721     -28.304     -24.545      -0.680      -0.505       0.303
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925        -0.003536     -0.007177      0.005721
     -4.36816      2.20643      9.09076         0.000032      0.000561      0.000725
      0.76779     -1.50740      4.81293         0.000281     -0.000433      0.002380
     -0.18013     -1.04183      5.12405         0.000006      0.000129     -0.000543
      0.70327     -1.92676      3.79911         0.000134     -0.000029      0.000289
      1.07692     -2.29111      5.51633         0.000166     -0.000075      0.000169
     -1.09942      5.14300      4.81561        -0.003782      0.000210     -0.009365
     -4.19884     -3.35588      7.81085        -0.006243      0.009696     -0.001103
     -3.33679     -0.84261      7.91664        -0.012224     -0.002814     -0.001956
     -1.68333      0.12372      9.79044        -0.001955     -0.001115      0.006736
     -1.72128      1.34011      2.46286        -0.001758      0.003829     -0.000379
     -1.65897      1.06724      7.30586        -0.001824      0.001655     -0.000921
     -0.88638      1.80959      4.88979        -0.000720      0.001740     -0.001595
     -0.79453      3.51148      6.92430        -0.000055      0.001720     -0.001693
     -0.74456     -1.38999      7.80050        -0.015128      0.005662     -0.011950
     -0.51108     -1.06699     11.91221        -0.048780      0.032368      0.048934
     -4.57496      1.42801      9.90761         0.000459     -0.000332      0.000025
      0.76767     -3.51115      7.72611         0.000273     -0.014351     -0.011862
      0.88689      5.51608      6.58286         0.004463      0.000286     -0.000282
      0.83902      1.15139      2.95212        -0.001284      0.001286      0.000199
      0.90569     -1.86683      9.83541        -0.020313     -0.013121      0.248918
      0.94654      1.48419      6.78482         0.000267      0.003224     -0.001674
      1.57805     -4.92788      9.81838        -0.001773     -0.003201      0.006222
      1.91911     -1.13624      7.52886         0.007958      0.008599     -0.016901
      1.82281     -0.45849      4.84301         0.000617      0.000369     -0.002006
     -2.11212      1.00404     12.23492         0.003896     -0.006657     -0.001741
     -5.83500     -1.31837      7.22510         0.070781      0.035171      0.066696
     -1.66085      5.96682      7.20229         0.000547     -0.000816     -0.002324
      3.42798      1.19584      3.55220        -0.001319     -0.002647     -0.000383
      3.75571      0.86751      6.55913         0.003201      0.005921      0.000472
      4.56770      3.37787      6.98254        -0.005952     -0.052282      0.047352
     -4.60531     -1.81757      8.16265         0.034090     -0.002492      0.019194
     -1.84811     -0.26502      8.21164         0.016774     -0.005783      0.001110
     -1.84404     -0.32870     11.34848        -0.007911      0.005848     -0.009176
     -0.64080      5.02025      6.36263         0.000484     -0.000705      0.007178
     -0.55494      1.95308      6.48741         0.000731     -0.002175      0.001778
     -0.51264      1.97708      3.32242         0.002473     -0.007411      0.001930
      0.73895     -1.95291      8.22894         0.002352      0.000251      0.073518
      0.77401     -1.94861     11.44914        -0.018014     -0.003893     -0.456450
      0.93668     -5.00445      8.33226        -0.001326      0.016417      0.001297
      2.12959      0.28845      3.34159         0.001018      0.001028      0.000981
      4.98307      1.87310      6.45833         0.002896     -0.008462     -0.009521
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30109370 eV

  ML energy  without entropy=     -320.30109370  ML energy(sigma->0) =     -320.30109370

      MLFF:  cpu time      0.0200: real time      0.0308
     LOOP+:  cpu time      0.0200: real time      0.0308
 Finite differences progress:
  Degree of freedom: 117/126
  Displacement:        1/  2
  Total:             233/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


 Subroutine INISYM returns: Found  1 space group operations
 (whereof  1 operations are pure point group operations),
 and found     1 'primitive' translations

 
 KPOINTS: auto k-points                           

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    1    1    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.80436   -14.43901   -11.45087    -0.37145    -0.33701    -0.02484
  in kB     -27.48901   -28.75282   -22.80245    -0.73968    -0.67110    -0.04947
  external pressure =      -26.35 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.35 kB
  Total+kin.   -27.489     -28.753     -22.802      -0.740      -0.671      -0.049
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925         0.003673      0.007712     -0.006003
     -4.36816      2.20643      9.09076         0.000100     -0.000257     -0.000350
      0.76779     -1.50740      4.81293         0.000368      0.000135     -0.002362
     -0.18013     -1.04183      5.12405         0.000153     -0.000256      0.000578
      0.70327     -1.92676      3.79911         0.000032     -0.000063     -0.000278
      1.07692     -2.29111      5.51633         0.000034      0.000025     -0.000132
     -1.09942      5.14300      4.81561         0.003289     -0.000309      0.009262
     -4.19884     -3.35588      7.81085         0.006502     -0.009498      0.001190
     -3.33679     -0.84261      7.91664         0.011916      0.003378      0.002239
     -1.68333      0.12372      9.79044         0.002225      0.001024     -0.006835
     -1.72128      1.34011      2.46286         0.002185     -0.003793      0.000176
     -1.65897      1.06724      7.30586         0.002531     -0.002054      0.000904
     -0.88638      1.80959      4.88979         0.000154     -0.001294      0.001525
     -0.79453      3.51148      6.92430        -0.000311     -0.001615      0.001748
     -0.74456     -1.38999      7.80050         0.014579     -0.006612      0.012244
     -0.51108     -1.06699     11.91221         0.048633     -0.032774     -0.049831
     -4.57496      1.42801      9.90761        -0.000038      0.001434      0.001223
      0.76767     -3.51115      7.72611         0.000274      0.014410      0.011729
      0.88689      5.51608      6.58286        -0.004688     -0.000528     -0.000200
      0.83902      1.15139      2.95212         0.001345     -0.001194      0.000510
      0.90569     -1.86683      9.83541         0.021582      0.013724     -0.266981
      0.94654      1.48419      6.78482         0.000053     -0.002587      0.000687
      1.57805     -4.92788      9.81838         0.001823      0.003220     -0.006321
      1.91911     -1.13624      7.52886        -0.008863     -0.008054      0.017181
      1.82281     -0.45849      4.84301        -0.000080     -0.000601      0.002068
     -2.11212      1.00404     12.23492        -0.003979      0.006407      0.001841
     -5.83500     -1.31837      7.22510        -0.069129     -0.034540     -0.067265
     -1.66085      5.96682      7.20229        -0.000535      0.001143      0.002159
      3.42798      1.19584      3.55220         0.001339      0.002969      0.000409
      3.75571      0.86751      6.55913        -0.002981     -0.006331     -0.000268
      4.56770      3.37787      6.98254         0.005983      0.052247     -0.048164
     -4.60531     -1.81757      8.16265        -0.034309      0.002766     -0.019350
     -1.84811     -0.26502      8.21164        -0.017053      0.005575     -0.001015
     -1.84404     -0.32870     11.34848         0.007892     -0.006318      0.009140
     -0.64080      5.02025      6.36263        -0.000904      0.000771     -0.007424
     -0.55494      1.95308      6.48741        -0.000670      0.002520     -0.002185
     -0.51264      1.97708      3.32242        -0.002418      0.007772     -0.001783
      0.73895     -1.95291      8.22894        -0.003062     -0.000523     -0.074991
      0.77401     -1.94861     11.42914         0.014168      0.001341      0.477495
      0.93668     -5.00445      8.33226         0.001598     -0.016746     -0.001385
      2.12959      0.28845      3.34159        -0.000782     -0.000830     -0.000779
      4.98307      1.87310      6.45833        -0.002629      0.008206      0.009591
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30102426 eV

  ML energy  without entropy=     -320.30102426  ML energy(sigma->0) =     -320.30102426

      MLFF:  cpu time      0.0200: real time      0.0249
     LOOP+:  cpu time      0.0200: real time      0.0249
 Finite differences progress:
  Degree of freedom: 117/126
  Displacement:        2/  2
  Total:             234/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


 Subroutine INISYM returns: Found  1 space group operations
 (whereof  1 operations are pure point group operations),
 and found     1 'primitive' translations

 
 KPOINTS: auto k-points                           

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    1    1    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.83805   -14.35922   -11.66896    -0.57870    -0.18029     0.05156
  in kB     -27.55610   -28.59393   -23.23674    -1.15238    -0.35902     0.10268
  external pressure =      -26.46 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.46 kB
  Total+kin.   -27.556     -28.594     -23.237      -1.152      -0.359       0.103
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925         0.000632      0.001218     -0.007535
     -4.36816      2.20643      9.09076        -0.000432     -0.000283      0.001316
      0.76779     -1.50740      4.81293         0.005539      0.006321     -0.002622
     -0.18013     -1.04183      5.12405        -0.000271     -0.000421      0.000368
      0.70327     -1.92676      3.79911        -0.000143     -0.000655      0.000224
      1.07692     -2.29111      5.51633        -0.000163     -0.000553      0.000535
     -1.09942      5.14300      4.81561         0.000669     -0.000675     -0.001434
     -4.19884     -3.35588      7.81085        -0.002161      0.001948     -0.000773
     -3.33679     -0.84261      7.91664        -0.000113      0.000749      0.001170
     -1.68333      0.12372      9.79044        -0.001429      0.003608      0.013007
     -1.72128      1.34011      2.46286        -0.004352      0.001254     -0.006695
     -1.65897      1.06724      7.30586         0.000060      0.000103      0.000985
     -0.88638      1.80959      4.88979        -0.002737      0.001102      0.000782
     -0.79453      3.51148      6.92430         0.000625     -0.001183     -0.000319
     -0.74456     -1.38999      7.80050        -0.000386      0.000462      0.001332
     -0.51108     -1.06699     11.91221        -0.007555      0.008173      0.002305
     -4.57496      1.42801      9.90761         0.001153      0.001021     -0.000428
      0.76767     -3.51115      7.72611         0.031663     -0.022747      0.009572
      0.88689      5.51608      6.58286         0.009441      0.010357      0.001915
      0.83902      1.15139      2.95212        -0.017475      0.002770     -0.002425
      0.90569     -1.86683      9.83541         0.000220      0.000319      0.003033
      0.94654      1.48419      6.78482        -0.000704      0.001111      0.001478
      1.57805     -4.92788      9.81838         0.066891      0.003284      0.081317
      1.91911     -1.13624      7.52886         0.002395      0.002419      0.001301
      1.82281     -0.45849      4.84301        -0.009900     -0.011851      0.011017
     -2.11212      1.00404     12.23492         0.104045     -0.070043     -0.080114
     -5.83500     -1.31837      7.22510        -0.001804      0.000125     -0.000701
     -1.66085      5.96682      7.20229        -0.002865     -0.014691     -0.010251
      3.42798      1.19584      3.55220         0.176122      0.065631     -0.011043
      3.75571      0.86751      6.55913         0.008980      0.004479      0.000671
      4.56770      3.37787      6.98254         0.003025     -0.003924     -0.005620
     -4.60531     -1.81757      8.16265         0.001028     -0.000244      0.000811
     -1.84811     -0.26502      8.21164         0.000774     -0.002665     -0.006543
     -1.84404     -0.32870     11.34848         0.005650     -0.031273     -0.023279
     -0.64080      5.02025      6.36263        -0.009108      0.005150      0.005586
     -0.55494      1.95308      6.48741         0.001018      0.000219     -0.001140
     -0.51264      1.97708      3.32242         0.012307     -0.004330      0.001831
      0.73895     -1.95291      8.22894        -0.003127     -0.005484     -0.002772
      0.77401     -1.94861     11.43914         0.004386     -0.001871     -0.001537
      0.94668     -5.00445      8.33226        -0.414426      0.020153      0.004073
      2.12959      0.28845      3.34159         0.055282      0.035529      0.003593
      4.98307      1.87310      6.45833        -0.012751     -0.004611      0.017010
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30131359 eV

  ML energy  without entropy=     -320.30131359  ML energy(sigma->0) =     -320.30131359

      MLFF:  cpu time      0.0202: real time      0.0231
     LOOP+:  cpu time      0.0202: real time      0.0231
 Finite differences progress:
  Degree of freedom: 118/126
  Displacement:        1/  2
  Total:             235/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


 Subroutine INISYM returns: Found  1 space group operations
 (whereof  1 operations are pure point group operations),
 and found     1 'primitive' translations

 
 KPOINTS: auto k-points                           

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    1    1    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.37730   -14.28837   -12.12323    -0.12775    -0.40570     0.07382
  in kB     -26.63861   -28.45284   -24.14134    -0.25439    -0.80788     0.14699
  external pressure =      -26.41 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.41 kB
  Total+kin.   -26.639     -28.453     -24.141      -0.254      -0.808       0.147
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925        -0.000560     -0.000818      0.007438
     -4.36816      2.20643      9.09076         0.000562      0.000588     -0.000959
      0.76779     -1.50740      4.81293        -0.004940     -0.006668      0.002696
     -0.18013     -1.04183      5.12405         0.000449      0.000308     -0.000368
      0.70327     -1.92676      3.79911         0.000330      0.000581     -0.000209
      1.07692     -2.29111      5.51633         0.000366      0.000512     -0.000498
     -1.09942      5.14300      4.81561        -0.001159      0.000604      0.001348
     -4.19884     -3.35588      7.81085         0.002442     -0.001759      0.000832
     -3.33679     -0.84261      7.91664        -0.000307     -0.000189     -0.000903
     -1.68333      0.12372      9.79044         0.001633     -0.003663     -0.013024
     -1.72128      1.34011      2.46286         0.004775     -0.001204      0.006529
     -1.65897      1.06724      7.30586         0.000625     -0.000457     -0.001016
     -0.88638      1.80959      4.88979         0.002198     -0.000663     -0.000884
     -0.79453      3.51148      6.92430        -0.000992      0.001319      0.000383
     -0.74456     -1.38999      7.80050        -0.000384     -0.001286     -0.001198
     -0.51108     -1.06699     11.91221         0.007376     -0.008550     -0.002229
     -4.57496      1.42801      9.90761        -0.000722      0.000077      0.001734
      0.76767     -3.51115      7.72611        -0.030809      0.021228     -0.009377
      0.88689      5.51608      6.58286        -0.009601     -0.010548     -0.002362
      0.83902      1.15139      2.95212         0.017686     -0.002669      0.003139
      0.90569     -1.86683      9.83541        -0.000581     -0.000673     -0.002974
      0.94654      1.48419      6.78482         0.001027     -0.000435     -0.002510
      1.57805     -4.92788      9.81838        -0.067329     -0.003355     -0.079738
      1.91911     -1.13624      7.52886        -0.003201     -0.001729     -0.001207
      1.82281     -0.45849      4.84301         0.010576      0.011719     -0.011057
     -2.11212      1.00404     12.23492        -0.102491      0.066540      0.076807
     -5.83500     -1.31837      7.22510         0.001733     -0.000265      0.000447
     -1.66085      5.96682      7.20229         0.002941      0.015156      0.010168
      3.42798      1.19584      3.55220        -0.187523     -0.071582      0.012067
      3.75571      0.86751      6.55913        -0.008772     -0.004826     -0.000500
      4.56770      3.37787      6.98254        -0.003019      0.003679      0.005717
     -4.60531     -1.81757      8.16265        -0.001337      0.000475     -0.000867
     -1.84811     -0.26502      8.21164        -0.000840      0.002331      0.006619
     -1.84404     -0.32870     11.34848        -0.005706      0.030686      0.022954
     -0.64080      5.02025      6.36263         0.008703     -0.005174     -0.005874
     -0.55494      1.95308      6.48741        -0.000956      0.000109      0.000755
     -0.51264      1.97708      3.32242        -0.012344      0.004737     -0.001677
      0.73895     -1.95291      8.22894         0.002464      0.005081      0.002636
      0.77401     -1.94861     11.43914        -0.004657      0.001317      0.001387
      0.92668     -5.00445      8.33226         0.425010     -0.009026     -0.003786
      2.12959      0.28845      3.34159        -0.055771     -0.035844     -0.003411
      4.98307      1.87310      6.45833         0.013104      0.004337     -0.017031
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30127667 eV

  ML energy  without entropy=     -320.30127667  ML energy(sigma->0) =     -320.30127667

      MLFF:  cpu time      0.0212: real time      0.0216
     LOOP+:  cpu time      0.0212: real time      0.0216
 Finite differences progress:
  Degree of freedom: 118/126
  Displacement:        2/  2
  Total:             236/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


 Subroutine INISYM returns: Found  1 space group operations
 (whereof  1 operations are pure point group operations),
 and found     1 'primitive' translations

 
 KPOINTS: auto k-points                           

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    1    1    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.84628   -14.05820   -11.93330    -0.39793    -0.52257     0.17556
  in kB     -27.57248   -27.99449   -23.76313    -0.79241    -1.04062     0.34960
  external pressure =      -26.44 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.44 kB
  Total+kin.   -27.572     -27.994     -23.763      -0.792      -1.041       0.350
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925         0.004845      0.008487     -0.009694
     -4.36816      2.20643      9.09076         0.000196     -0.000343      0.000192
      0.76779     -1.50740      4.81293         0.003600      0.002753     -0.002746
     -0.18013     -1.04183      5.12405         0.000052     -0.000506      0.001204
      0.70327     -1.92676      3.79911        -0.000278     -0.000545      0.000232
      1.07692     -2.29111      5.51633        -0.000020      0.001536     -0.002584
     -1.09942      5.14300      4.81561        -0.001653     -0.001401     -0.003148
     -4.19884     -3.35588      7.81085         0.000217      0.000900     -0.000583
     -3.33679     -0.84261      7.91664         0.001541     -0.000867     -0.001637
     -1.68333      0.12372      9.79044         0.003649     -0.004700     -0.015122
     -1.72128      1.34011      2.46286        -0.001040      0.001134     -0.002100
     -1.65897      1.06724      7.30586         0.001700     -0.002367     -0.000549
     -0.88638      1.80959      4.88979        -0.001191      0.000584      0.000486
     -0.79453      3.51148      6.92430        -0.000904     -0.002926     -0.000222
     -0.74456     -1.38999      7.80050         0.014001     -0.017750     -0.000722
     -0.51108     -1.06699     11.91221         0.010408     -0.009721     -0.004847
     -4.57496      1.42801      9.90761        -0.000643      0.001934     -0.000662
      0.76767     -3.51115      7.72611        -0.022471      0.227075     -0.080589
      0.88689      5.51608      6.58286        -0.005383     -0.010464     -0.005015
      0.83902      1.15139      2.95212        -0.010180      0.002007     -0.001518
      0.90569     -1.86683      9.83541         0.000821     -0.011746     -0.022238
      0.94654      1.48419      6.78482        -0.000246     -0.001758      0.001137
      1.57805     -4.92788      9.81838         0.002722      0.032858      0.006701
      1.91911     -1.13624      7.52886        -0.008923     -0.018424      0.006975
      1.82281     -0.45849      4.84301        -0.004702     -0.006690      0.007076
     -2.11212      1.00404     12.23492        -0.069153      0.092702      0.073296
     -5.83500     -1.31837      7.22510         0.000183     -0.001324     -0.002759
     -1.66085      5.96682      7.20229        -0.003122     -0.004911     -0.002818
      3.42798      1.19584      3.55220         0.068463      0.060717     -0.003450
      3.75571      0.86751      6.55913         0.001152      0.001308      0.002771
      4.56770      3.37787      6.98254         0.000316      0.000798     -0.001260
     -4.60531     -1.81757      8.16265        -0.000363      0.000741      0.002066
     -1.84811     -0.26502      8.21164        -0.009991      0.009435      0.009445
     -1.84404     -0.32870     11.34848        -0.015001      0.035660      0.030950
     -0.64080      5.02025      6.36263         0.005899      0.008265      0.004991
     -0.55494      1.95308      6.48741        -0.000125      0.001904     -0.000560
     -0.51264      1.97708      3.32242         0.004006     -0.003178     -0.000265
      0.73895     -1.95291      8.22894        -0.003498      0.075841      0.008697
      0.77401     -1.94861     11.43914        -0.008027      0.005991      0.016593
      0.93668     -4.99445      8.33226         0.015481     -0.484069     -0.009984
      2.12959      0.28845      3.34159         0.030068      0.016366      0.000959
      4.98307      1.87310      6.45833        -0.002407     -0.005305      0.001298
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30098345 eV

  ML energy  without entropy=     -320.30098345  ML energy(sigma->0) =     -320.30098345

      MLFF:  cpu time      0.0202: real time      0.0316
     LOOP+:  cpu time      0.0202: real time      0.0316
 Finite differences progress:
  Degree of freedom: 119/126
  Displacement:        1/  2
  Total:             237/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


 Subroutine INISYM returns: Found  1 space group operations
 (whereof  1 operations are pure point group operations),
 and found     1 'primitive' translations

 
 KPOINTS: auto k-points                           

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    1    1    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.37416   -14.58290   -11.86030    -0.31966    -0.07400    -0.04956
  in kB     -26.63236   -29.03935   -23.61776    -0.63654    -0.14736    -0.09869
  external pressure =      -26.43 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.43 kB
  Total+kin.   -26.632     -29.039     -23.618      -0.637      -0.147      -0.099
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925        -0.004720     -0.007948      0.009440
     -4.36816      2.20643      9.09076        -0.000070      0.000631      0.000164
      0.76779     -1.50740      4.81293        -0.002939     -0.003037      0.002775
     -0.18013     -1.04183      5.12405         0.000121      0.000362     -0.001161
      0.70327     -1.92676      3.79911         0.000455      0.000456     -0.000206
      1.07692     -2.29111      5.51633         0.000211     -0.001567      0.002588
     -1.09942      5.14300      4.81561         0.001178      0.001319      0.003060
     -4.19884     -3.35588      7.81085         0.000053     -0.000678      0.000648
     -3.33679     -0.84261      7.91664        -0.001917      0.001419      0.001912
     -1.68333      0.12372      9.79044        -0.003428      0.004620      0.015119
     -1.72128      1.34011      2.46286         0.001441     -0.001080      0.001933
     -1.65897      1.06724      7.30586        -0.000997      0.001968      0.000536
     -0.88638      1.80959      4.88979         0.000627     -0.000136     -0.000561
     -0.79453      3.51148      6.92430         0.000549      0.003063      0.000281
     -0.74456     -1.38999      7.80050        -0.014570      0.016715      0.000889
     -0.51108     -1.06699     11.91221        -0.010596      0.009338      0.004885
     -4.57496      1.42801      9.90761         0.001086     -0.000816      0.001945
      0.76767     -3.51115      7.72611         0.021277     -0.213832      0.074065
      0.88689      5.51608      6.58286         0.005283      0.010293      0.004587
      0.83902      1.15139      2.95212         0.010228     -0.001899      0.002217
      0.90569     -1.86683      9.83541        -0.001200      0.011245      0.021914
      0.94654      1.48419      6.78482         0.000569      0.002402     -0.002144
      1.57805     -4.92788      9.81838        -0.003244     -0.033023     -0.008316
      1.91911     -1.13624      7.52886         0.008005      0.018859     -0.006776
      1.82281     -0.45849      4.84301         0.005261      0.006440     -0.006994
     -2.11212      1.00404     12.23492         0.071889     -0.094247     -0.076276
     -5.83500     -1.31837      7.22510        -0.000287      0.001175      0.002464
     -1.66085      5.96682      7.20229         0.003183      0.005236      0.002646
      3.42798      1.19584      3.55220        -0.070254     -0.060359      0.003508
      3.75571      0.86751      6.55913        -0.000968     -0.001706     -0.002509
      4.56770      3.37787      6.98254        -0.000319     -0.000988      0.001355
     -4.60531     -1.81757      8.16265         0.000046     -0.000521     -0.002126
     -1.84811     -0.26502      8.21164         0.009808     -0.009674     -0.009365
     -1.84404     -0.32870     11.34848         0.015108     -0.036207     -0.031401
     -0.64080      5.02025      6.36263        -0.006407     -0.008261     -0.005250
     -0.55494      1.95308      6.48741         0.000186     -0.001575      0.000158
     -0.51264      1.97708      3.32242        -0.003974      0.003536      0.000398
      0.73895     -1.95291      8.22894         0.002712     -0.075400     -0.008805
      0.77401     -1.94861     11.43914         0.007770     -0.006564     -0.016570
      0.93668     -5.01445      8.33226        -0.013810      0.471586      0.021168
      2.12959      0.28845      3.34159        -0.030084     -0.016154     -0.000770
      4.98307      1.87310      6.45833         0.002736      0.005011     -0.001421
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30102571 eV

  ML energy  without entropy=     -320.30102571  ML energy(sigma->0) =     -320.30102571

      MLFF:  cpu time      0.0198: real time      0.0248
     LOOP+:  cpu time      0.0198: real time      0.0248
 Finite differences progress:
  Degree of freedom: 119/126
  Displacement:        2/  2
  Total:             238/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


 Subroutine INISYM returns: Found  1 space group operations
 (whereof  1 operations are pure point group operations),
 and found     1 'primitive' translations

 
 KPOINTS: auto k-points                           

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    1    1    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.61517   -14.52827   -11.62296    -0.24142    -0.33990     0.29076
  in kB     -27.11227   -28.93056   -23.14514    -0.48075    -0.67685     0.57900
  external pressure =      -26.40 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.40 kB
  Total+kin.   -27.112     -28.931     -23.145      -0.481      -0.677       0.579
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925        -0.011112     -0.006184      0.002005
     -4.36816      2.20643      9.09076         0.000783     -0.001831      0.003654
      0.76779     -1.50740      4.81293        -0.000519     -0.001254     -0.000353
     -0.18013     -1.04183      5.12405        -0.000041     -0.000295      0.000184
      0.70327     -1.92676      3.79911         0.000236      0.000058      0.000114
      1.07692     -2.29111      5.51633         0.000124     -0.000121      0.001172
     -1.09942      5.14300      4.81561        -0.001750     -0.001331     -0.001620
     -4.19884     -3.35588      7.81085        -0.002351     -0.001901     -0.001386
     -3.33679     -0.84261      7.91664        -0.001756     -0.000904     -0.002021
     -1.68333      0.12372      9.79044         0.002134     -0.003286     -0.010942
     -1.72128      1.34011      2.46286        -0.009194      0.001219     -0.016685
     -1.65897      1.06724      7.30586         0.000853      0.000830     -0.002255
     -0.88638      1.80959      4.88979        -0.000973      0.000182     -0.002489
     -0.79453      3.51148      6.92430        -0.000791     -0.001338     -0.000016
     -0.74456     -1.38999      7.80050        -0.004044      0.004212     -0.000884
     -0.51108     -1.06699     11.91221         0.011668     -0.013234     -0.001122
     -4.57496      1.42801      9.90761        -0.001571      0.002175     -0.000871
      0.76767     -3.51115      7.72611         0.009755     -0.077822      0.062976
      0.88689      5.51608      6.58286        -0.007312     -0.011800     -0.002839
      0.83902      1.15139      2.95212        -0.000425      0.000406      0.000423
      0.90569     -1.86683      9.83541         0.002400     -0.002083      0.008324
      0.94654      1.48419      6.78482         0.003230      0.000822     -0.001317
      1.57805     -4.92788      9.81838         0.089481      0.008560      0.227204
      1.91911     -1.13624      7.52886         0.003853      0.007822     -0.001531
      1.82281     -0.45849      4.84301         0.001644      0.001156      0.000671
     -2.11212      1.00404     12.23492        -0.079278      0.071761      0.113050
     -5.83500     -1.31837      7.22510        -0.000434     -0.003324     -0.001103
     -1.66085      5.96682      7.20229        -0.000451      0.002815      0.002454
      3.42798      1.19584      3.55220        -0.009327     -0.002884      0.029475
      3.75571      0.86751      6.55913         0.016349      0.009606     -0.011571
      4.56770      3.37787      6.98254         0.004698     -0.015973     -0.012009
     -4.60531     -1.81757      8.16265         0.001624      0.002561      0.002242
     -1.84811     -0.26502      8.21164         0.001754     -0.000107      0.008055
     -1.84404     -0.32870     11.34848        -0.012965      0.036790      0.024952
     -0.64080      5.02025      6.36263         0.006773      0.004329      0.000413
     -0.55494      1.95308      6.48741        -0.000964      0.000337      0.000868
     -0.51264      1.97708      3.32242         0.010963      0.002597      0.009010
      0.73895     -1.95291      8.22894        -0.002092     -0.013747     -0.010056
      0.77401     -1.94861     11.43914        -0.007150      0.020157      0.001278
      0.93668     -5.00445      8.34226        -0.002061     -0.015002     -0.490876
      2.12959      0.28845      3.34159        -0.001088     -0.001831     -0.002401
      4.98307      1.87310      6.45833        -0.010671     -0.002143      0.075823
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30094853 eV

  ML energy  without entropy=     -320.30094853  ML energy(sigma->0) =     -320.30094853

      MLFF:  cpu time      0.0197: real time      0.0296
     LOOP+:  cpu time      0.0197: real time      0.0296
 Finite differences progress:
  Degree of freedom: 120/126
  Displacement:        1/  2
  Total:             239/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


 Subroutine INISYM returns: Found  1 space group operations
 (whereof  1 operations are pure point group operations),
 and found     1 'primitive' translations

 
 KPOINTS: auto k-points                           

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    1    1    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.60512   -14.12026   -12.16193    -0.47686    -0.24571    -0.15513
  in kB     -27.09227   -28.11808   -24.21839    -0.94959    -0.48930    -0.30892
  external pressure =      -26.48 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.48 kB
  Total+kin.   -27.092     -28.118     -24.218      -0.950      -0.489      -0.309
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925         0.011109      0.006569     -0.002190
     -4.36816      2.20643      9.09076        -0.000679      0.002118     -0.003284
      0.76779     -1.50740      4.81293         0.001186      0.000978      0.000391
     -0.18013     -1.04183      5.12405         0.000195      0.000170     -0.000169
      0.70327     -1.92676      3.79911        -0.000064     -0.000141     -0.000105
      1.07692     -2.29111      5.51633         0.000071      0.000073     -0.001138
     -1.09942      5.14300      4.81561         0.001271      0.001250      0.001509
     -4.19884     -3.35588      7.81085         0.002571      0.002100      0.001416
     -3.33679     -0.84261      7.91664         0.001345      0.001469      0.002299
     -1.68333      0.12372      9.79044        -0.001944      0.003248      0.010961
     -1.72128      1.34011      2.46286         0.009459     -0.001153      0.016340
     -1.65897      1.06724      7.30586        -0.000174     -0.001191      0.002239
     -0.88638      1.80959      4.88979         0.000386      0.000271      0.002380
     -0.79453      3.51148      6.92430         0.000434      0.001448      0.000073
     -0.74456     -1.38999      7.80050         0.003294     -0.005049      0.001040
     -0.51108     -1.06699     11.91221        -0.011835      0.012825      0.001183
     -4.57496      1.42801      9.90761         0.001998     -0.001053      0.002062
      0.76767     -3.51115      7.72611        -0.009219      0.078966     -0.062691
      0.88689      5.51608      6.58286         0.007212      0.011601      0.002375
      0.83902      1.15139      2.95212         0.000372     -0.000289      0.000250
      0.90569     -1.86683      9.83541        -0.002747      0.001627     -0.008302
      0.94654      1.48419      6.78482        -0.002889     -0.000138      0.000311
      1.57805     -4.92788      9.81838        -0.082904     -0.007811     -0.214003
      1.91911     -1.13624      7.52886        -0.004666     -0.007165      0.001666
      1.82281     -0.45849      4.84301        -0.001112     -0.001422     -0.000592
     -2.11212      1.00404     12.23492         0.083159     -0.075825     -0.115509
     -5.83500     -1.31837      7.22510         0.000332      0.003144      0.000829
     -1.66085      5.96682      7.20229         0.000476     -0.002542     -0.002660
      3.42798      1.19584      3.55220         0.010690      0.003740     -0.029590
      3.75571      0.86751      6.55913        -0.015871     -0.009815      0.011728
      4.56770      3.37787      6.98254        -0.004632      0.015533      0.011964
     -4.60531     -1.81757      8.16265        -0.001927     -0.002334     -0.002288
     -1.84811     -0.26502      8.21164        -0.001830     -0.000229     -0.008004
     -1.84404     -0.32870     11.34848         0.013045     -0.037441     -0.025130
     -0.64080      5.02025      6.36263        -0.007265     -0.004283     -0.000636
     -0.55494      1.95308      6.48741         0.001038     -0.000009     -0.001272
     -0.51264      1.97708      3.32242        -0.010792     -0.002228     -0.008780
      0.73895     -1.95291      8.22894         0.001404      0.013344      0.009851
      0.77401     -1.94861     11.43914         0.006872     -0.020542     -0.001404
      0.93668     -5.00445      8.32226        -0.009810      0.016269      0.479522
      2.12959      0.28845      3.34159         0.001456      0.002110      0.002615
      4.98307      1.87310      6.45833         0.010984      0.001805     -0.075255
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30098692 eV

  ML energy  without entropy=     -320.30098692  ML energy(sigma->0) =     -320.30098692

      MLFF:  cpu time      0.0213: real time      0.0218
     LOOP+:  cpu time      0.0213: real time      0.0218
 Finite differences progress:
  Degree of freedom: 120/126
  Displacement:        2/  2
  Total:             240/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


 Subroutine INISYM returns: Found  1 space group operations
 (whereof  1 operations are pure point group operations),
 and found     1 'primitive' translations

 
 KPOINTS: auto k-points                           

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    1    1    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.59643   -14.28477   -11.92179     0.00544    -0.14598     0.03087
  in kB     -27.07495   -28.44568   -23.74020     0.01083    -0.29069     0.06147
  external pressure =      -26.42 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.42 kB
  Total+kin.   -27.075     -28.446     -23.740       0.011      -0.291       0.061
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925        -0.008351     -0.003792     -0.005228
     -4.36816      2.20643      9.09076         0.000023      0.000292     -0.000870
      0.76779     -1.50740      4.81293         0.008565      0.008212     -0.010747
     -0.18013     -1.04183      5.12405         0.001515      0.001158     -0.000682
      0.70327     -1.92676      3.79911         0.000219      0.003569      0.001252
      1.07692     -2.29111      5.51633        -0.000693      0.000706      0.000095
     -1.09942      5.14300      4.81561        -0.000647      0.002742      0.004747
     -4.19884     -3.35588      7.81085        -0.006560      0.020494     -0.000584
     -3.33679     -0.84261      7.91664        -0.000037      0.002119      0.001062
     -1.68333      0.12372      9.79044        -0.001297      0.000052      0.003347
     -1.72128      1.34011      2.46286        -0.018424      0.002278     -0.008161
     -1.65897      1.06724      7.30586        -0.000756     -0.000278      0.002474
     -0.88638      1.80959      4.88979        -0.009642      0.004663      0.016160
     -0.79453      3.51148      6.92430        -0.000705      0.005162      0.003172
     -0.74456     -1.38999      7.80050         0.000606     -0.001941      0.001118
     -0.51108     -1.06699     11.91221        -0.003014      0.001400      0.000282
     -4.57496      1.42801      9.90761         0.000989     -0.000520      0.002984
      0.76767     -3.51115      7.72611        -0.005682     -0.016960      0.003897
      0.88689      5.51608      6.58286        -0.001369      0.002079      0.002670
      0.83902      1.15139      2.95212         0.190782     -0.108797      0.051291
      0.90569     -1.86683      9.83541        -0.000353     -0.002018     -0.001088
      0.94654      1.48419      6.78482         0.000759      0.001983      0.003321
      1.57805     -4.92788      9.81838        -0.010632     -0.003773     -0.013865
      1.91911     -1.13624      7.52886        -0.000662     -0.002173      0.002454
      1.82281     -0.45849      4.84301         0.035206      0.012038     -0.014248
     -2.11212      1.00404     12.23492        -0.012546      0.003139      0.007582
     -5.83500     -1.31837      7.22510        -0.000972      0.001614     -0.000280
     -1.66085      5.96682      7.20229         0.031572     -0.021571     -0.019782
      3.42798      1.19584      3.55220         0.207713      0.125998      0.028302
      3.75571      0.86751      6.55913         0.000090     -0.000092     -0.005499
      4.56770      3.37787      6.98254        -0.001887     -0.000151     -0.002359
     -4.60531     -1.81757      8.16265         0.001877     -0.010922     -0.004269
     -1.84811     -0.26502      8.21164         0.000238      0.000177     -0.002171
     -1.84404     -0.32870     11.34848         0.009259     -0.005650     -0.008304
     -0.64080      5.02025      6.36263         0.003844     -0.014788     -0.013898
     -0.55494      1.95308      6.48741         0.001185     -0.004996     -0.012529
     -0.51264      1.97708      3.32242         0.057251     -0.035747     -0.007499
      0.73895     -1.95291      8.22894        -0.000782      0.011052     -0.000034
      0.77401     -1.94861     11.43914         0.001538     -0.000318      0.000848
      0.93668     -5.00445      8.33226         0.055938      0.030289     -0.001292
      2.13959      0.28845      3.34159        -0.535975     -0.006406     -0.022057
      4.98307      1.87310      6.45833         0.011814     -0.000322      0.018392
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30071553 eV

  ML energy  without entropy=     -320.30071553  ML energy(sigma->0) =     -320.30071553

      MLFF:  cpu time      0.0198: real time      0.0363
     LOOP+:  cpu time      0.0198: real time      0.0363
 Finite differences progress:
  Degree of freedom: 121/126
  Displacement:        1/  2
  Total:             241/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


 Subroutine INISYM returns: Found  1 space group operations
 (whereof  1 operations are pure point group operations),
 and found     1 'primitive' translations

 
 KPOINTS: auto k-points                           

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    1    1    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.61868   -14.35714   -11.87900    -0.71746    -0.44504     0.10510
  in kB     -27.11926   -28.58979   -23.65498    -1.42870    -0.88622     0.20928
  external pressure =      -26.45 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.45 kB
  Total+kin.   -27.119     -28.590     -23.655      -1.429      -0.886       0.209
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925         0.008370      0.004175      0.004780
     -4.36816      2.20643      9.09076         0.000104      0.000005      0.001231
      0.76779     -1.50740      4.81293        -0.007856     -0.008640      0.010926
     -0.18013     -1.04183      5.12405        -0.001323     -0.001246      0.000603
      0.70327     -1.92676      3.79911         0.000024     -0.003575     -0.001250
      1.07692     -2.29111      5.51633         0.000891     -0.000688     -0.000156
     -1.09942      5.14300      4.81561         0.000180     -0.002843     -0.004928
     -4.19884     -3.35588      7.81085         0.006858     -0.020394      0.000662
     -3.33679     -0.84261      7.91664        -0.000374     -0.001576     -0.000800
     -1.68333      0.12372      9.79044         0.001514     -0.000109     -0.003320
     -1.72128      1.34011      2.46286         0.018905     -0.002238      0.007966
     -1.65897      1.06724      7.30586         0.001447     -0.000081     -0.002525
     -0.88638      1.80959      4.88979         0.009206     -0.004301     -0.016428
     -0.79453      3.51148      6.92430         0.000362     -0.005137     -0.003132
     -0.74456     -1.38999      7.80050        -0.001310      0.001033     -0.000995
     -0.51108     -1.06699     11.91221         0.002809     -0.001755     -0.000226
     -4.57496      1.42801      9.90761        -0.000575      0.001594     -0.001614
      0.76767     -3.51115      7.72611         0.006185      0.016742     -0.004172
      0.88689      5.51608      6.58286         0.001236     -0.002198     -0.003063
      0.83902      1.15139      2.95212        -0.198365      0.115744     -0.053572
      0.90569     -1.86683      9.83541        -0.000020      0.001585      0.001034
      0.94654      1.48419      6.78482        -0.000449     -0.001317     -0.004412
      1.57805     -4.92788      9.81838         0.010617      0.003662      0.013797
      1.91911     -1.13624      7.52886        -0.000199      0.002761     -0.002298
      1.82281     -0.45849      4.84301        -0.034092     -0.011552      0.013461
     -2.11212      1.00404     12.23492         0.012380     -0.003476     -0.007424
     -5.83500     -1.31837      7.22510         0.000905     -0.001780      0.000015
     -1.66085      5.96682      7.20229        -0.032002      0.023070      0.020376
      3.42798      1.19584      3.55220        -0.198940     -0.117950     -0.026581
      3.75571      0.86751      6.55913         0.000204     -0.000213      0.005574
      4.56770      3.37787      6.98254         0.001933     -0.000163      0.002425
     -4.60531     -1.81757      8.16265        -0.002210      0.011209      0.004262
     -1.84811     -0.26502      8.21164        -0.000352     -0.000476      0.002255
     -1.84404     -0.32870     11.34848        -0.009279      0.005141      0.008076
     -0.64080      5.02025      6.36263        -0.004504      0.014899      0.013761
     -0.55494      1.95308      6.48741        -0.001115      0.005379      0.012242
     -0.51264      1.97708      3.32242        -0.057581      0.036552      0.007695
      0.73895     -1.95291      8.22894         0.000129     -0.011261     -0.000079
      0.77401     -1.94861     11.43914        -0.001799     -0.000192     -0.000952
      0.93668     -5.00445      8.33226        -0.055114     -0.029860      0.001254
      2.11959      0.28845      3.34159         0.534779     -0.010562      0.023837
      4.98307      1.87310      6.45833        -0.011577      0.000034     -0.018306
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30071792 eV

  ML energy  without entropy=     -320.30071792  ML energy(sigma->0) =     -320.30071792

      MLFF:  cpu time      0.0215: real time      0.0219
     LOOP+:  cpu time      0.0215: real time      0.0219
 Finite differences progress:
  Degree of freedom: 121/126
  Displacement:        2/  2
  Total:             242/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


 Subroutine INISYM returns: Found  1 space group operations
 (whereof  1 operations are pure point group operations),
 and found     1 'primitive' translations

 
 KPOINTS: auto k-points                           

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    1    1    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.25221   -14.40785   -12.14041    -0.33525    -0.43787     0.21679
  in kB     -26.38950   -28.69076   -24.17554    -0.66760    -0.87195     0.43169
  external pressure =      -26.42 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.42 kB
  Total+kin.   -26.390     -28.691     -24.176      -0.668      -0.872       0.432
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925        -0.004107     -0.011447     -0.010662
     -4.36816      2.20643      9.09076         0.000523      0.000236     -0.001282
      0.76779     -1.50740      4.81293         0.011647      0.015136     -0.011926
     -0.18013     -1.04183      5.12405         0.000231     -0.000744      0.000344
      0.70327     -1.92676      3.79911         0.002393      0.001332     -0.000817
      1.07692     -2.29111      5.51633        -0.000770     -0.000607      0.000623
     -1.09942      5.14300      4.81561         0.003237     -0.005971     -0.019657
     -4.19884     -3.35588      7.81085         0.004464     -0.010658     -0.000938
     -3.33679     -0.84261      7.91664         0.000411     -0.000755     -0.001639
     -1.68333      0.12372      9.79044         0.001139      0.001176     -0.000521
     -1.72128      1.34011      2.46286         0.012331     -0.000226      0.003186
     -1.65897      1.06724      7.30586         0.000332     -0.002203     -0.000590
     -0.88638      1.80959      4.88979         0.005975     -0.003348     -0.011810
     -0.79453      3.51148      6.92430         0.003731     -0.016503     -0.003756
     -0.74456     -1.38999      7.80050        -0.000360     -0.002574      0.000545
     -0.51108     -1.06699     11.91221         0.001027      0.000410      0.000241
     -4.57496      1.42801      9.90761        -0.000097      0.001357      0.002574
      0.76767     -3.51115      7.72611        -0.004018     -0.009669      0.001802
      0.88689      5.51608      6.58286         0.017544      0.002308     -0.003051
      0.83902      1.15139      2.95212        -0.114739      0.101926     -0.036236
      0.90569     -1.86683      9.83541        -0.000370     -0.001577     -0.000836
      0.94654      1.48419      6.78482         0.000299      0.002263     -0.001021
      1.57805     -4.92788      9.81838        -0.006190     -0.002904     -0.006354
      1.91911     -1.13624      7.52886        -0.001465     -0.001906      0.004758
      1.82281     -0.45849      4.84301         0.012885      0.058119     -0.043232
     -2.11212      1.00404     12.23492        -0.009134      0.004816      0.007035
     -5.83500     -1.31837      7.22510         0.000567     -0.001466     -0.001250
     -1.66085      5.96682      7.20229        -0.021658      0.172031      0.123991
      3.42798      1.19584      3.55220         0.126199      0.114872      0.022305
      3.75571      0.86751      6.55913         0.003139      0.002921     -0.001758
      4.56770      3.37787      6.98254         0.001289     -0.001746     -0.000953
     -4.60531     -1.81757      8.16265        -0.003572      0.008399      0.010261
     -1.84811     -0.26502      8.21164        -0.000603      0.001295      0.000795
     -1.84404     -0.32870     11.34848        -0.005573     -0.009975     -0.003030
     -0.64080      5.02025      6.36263        -0.031108      0.034166      0.034123
     -0.55494      1.95308      6.48741        -0.001823      0.010394      0.008238
     -0.51264      1.97708      3.32242        -0.036471      0.021209      0.005208
      0.73895     -1.95291      8.22894         0.001201      0.007864     -0.000812
      0.77401     -1.94861     11.43914        -0.000306      0.001363      0.000874
      0.93668     -5.00445      8.33226         0.035900      0.016204     -0.001993
      2.12959      0.29845      3.34159         0.001222     -0.496344     -0.066161
      4.98307      1.87310      6.45833        -0.005319      0.000825      0.003382
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30091000 eV

  ML energy  without entropy=     -320.30091000  ML energy(sigma->0) =     -320.30091000

      MLFF:  cpu time      0.0198: real time      0.0337
     LOOP+:  cpu time      0.0198: real time      0.0337
 Finite differences progress:
  Degree of freedom: 122/126
  Displacement:        1/  2
  Total:             243/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


 Subroutine INISYM returns: Found  1 space group operations
 (whereof  1 operations are pure point group operations),
 and found     1 'primitive' translations

 
 KPOINTS: auto k-points                           

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    1    1    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.96221   -14.24701   -11.64955    -0.37925    -0.14568    -0.08623
  in kB     -27.80336   -28.37049   -23.19809    -0.75522    -0.29009    -0.17171
  external pressure =      -26.46 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.46 kB
  Total+kin.   -27.803     -28.370     -23.198      -0.755      -0.290      -0.172
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925         0.004146      0.011871      0.010238
     -4.36816      2.20643      9.09076        -0.000402      0.000042      0.001655
      0.76779     -1.50740      4.81293        -0.011085     -0.015476      0.012111
     -0.18013     -1.04183      5.12405         0.000038      0.000683     -0.000474
      0.70327     -1.92676      3.79911        -0.002196     -0.001281      0.000820
      1.07692     -2.29111      5.51633         0.000980      0.000632     -0.000698
     -1.09942      5.14300      4.81561        -0.003726      0.005909      0.019627
     -4.19884     -3.35588      7.81085        -0.004177      0.010865      0.001027
     -3.33679     -0.84261      7.91664        -0.000833      0.001309      0.001920
     -1.68333      0.12372      9.79044        -0.000936     -0.001245      0.000520
     -1.72128      1.34011      2.46286        -0.011960      0.000281     -0.003407
     -1.65897      1.06724      7.30586         0.000358      0.001864      0.000555
     -0.88638      1.80959      4.88979        -0.006482      0.003779      0.011705
     -0.79453      3.51148      6.92430        -0.004106      0.016702      0.003825
     -0.74456     -1.38999      7.80050        -0.000349      0.001697     -0.000423
     -0.51108     -1.06699     11.91221        -0.001216     -0.000794     -0.000188
     -4.57496      1.42801      9.90761         0.000488     -0.000295     -0.001221
      0.76767     -3.51115      7.72611         0.004559      0.009585     -0.002108
      0.88689      5.51608      6.58286        -0.017860     -0.002496      0.002646
      0.83902      1.15139      2.95212         0.110661     -0.100508      0.035635
      0.90569     -1.86683      9.83541         0.000003      0.001166      0.000792
      0.94654      1.48419      6.78482         0.000018     -0.001587     -0.000055
      1.57805     -4.92788      9.81838         0.006237      0.002842      0.006344
      1.91911     -1.13624      7.52886         0.000606      0.002505     -0.004611
      1.82281     -0.45849      4.84301        -0.012422     -0.058276      0.044435
     -2.11212      1.00404     12.23492         0.009033     -0.005214     -0.006950
     -5.83500     -1.31837      7.22510        -0.000634      0.001308      0.001004
     -1.66085      5.96682      7.20229         0.022958     -0.177333     -0.130965
      3.42798      1.19584      3.55220        -0.121406     -0.112951     -0.021598
      3.75571      0.86751      6.55913        -0.002880     -0.003249      0.001883
      4.56770      3.37787      6.98254        -0.001266      0.001473      0.001040
     -4.60531     -1.81757      8.16265         0.003272     -0.008186     -0.010358
     -1.84811     -0.26502      8.21164         0.000496     -0.001609     -0.000709
     -1.84404     -0.32870     11.34848         0.005527      0.009583      0.002896
     -0.64080      5.02025      6.36263         0.030884     -0.034283     -0.034711
     -0.55494      1.95308      6.48741         0.001908     -0.010113     -0.008633
     -0.51264      1.97708      3.32242         0.036427     -0.020936     -0.005074
      0.73895     -1.95291      8.22894        -0.001868     -0.008155      0.000697
      0.77401     -1.94861     11.43914         0.000029     -0.001884     -0.000985
      0.93668     -5.00445      8.33226        -0.035476     -0.016316      0.001949
      2.12959      0.27845      3.34159        -0.002959      0.499243      0.073201
      4.98307      1.87310      6.45833         0.005610     -0.001153     -0.003357
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30089898 eV

  ML energy  without entropy=     -320.30089898  ML energy(sigma->0) =     -320.30089898

      MLFF:  cpu time      0.0199: real time      0.0308
     LOOP+:  cpu time      0.0199: real time      0.0308
 Finite differences progress:
  Degree of freedom: 122/126
  Displacement:        2/  2
  Total:             244/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


 Subroutine INISYM returns: Found  1 space group operations
 (whereof  1 operations are pure point group operations),
 and found     1 'primitive' translations

 
 KPOINTS: auto k-points                           

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    1    1    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.62924   -14.45512   -11.78769    -0.20693    -0.52856     0.05550
  in kB     -27.14030   -28.78489   -23.47316    -0.41206    -1.05253     0.11052
  external pressure =      -26.47 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.47 kB
  Total+kin.   -27.140     -28.785     -23.473      -0.412      -1.053       0.111
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925         0.003664      0.007784      0.040269
     -4.36816      2.20643      9.09076        -0.000907     -0.000884      0.002474
      0.76779     -1.50740      4.81293        -0.022661     -0.025463      0.001434
     -0.18013     -1.04183      5.12405         0.002522      0.002431      0.001013
      0.70327     -1.92676      3.79911         0.005670      0.005281     -0.001717
      1.07692     -2.29111      5.51633         0.003575      0.004279      0.000548
     -1.09942      5.14300      4.81561         0.001888     -0.003775     -0.013109
     -4.19884     -3.35588      7.81085        -0.001314      0.003388     -0.001569
     -3.33679     -0.84261      7.91664         0.001498      0.001102     -0.002004
     -1.68333      0.12372      9.79044         0.001845      0.000698     -0.001381
     -1.72128      1.34011      2.46286        -0.005990      0.000370     -0.001939
     -1.65897      1.06724      7.30586         0.002277     -0.001265     -0.000799
     -0.88638      1.80959      4.88979        -0.002481     -0.001154      0.005863
     -0.79453      3.51148      6.92430         0.004797     -0.017659     -0.001220
     -0.74456     -1.38999      7.80050         0.001961      0.000194     -0.001575
     -0.51108     -1.06699     11.91221         0.001442     -0.000411      0.000052
     -4.57496      1.42801      9.90761         0.001047      0.002732     -0.002482
      0.76767     -3.51115      7.72611         0.000141     -0.000402      0.000758
      0.88689      5.51608      6.58286         0.015592     -0.000271     -0.002535
      0.83902      1.15139      2.95212         0.049339     -0.034095      0.044737
      0.90569     -1.86683      9.83541         0.000062      0.000068     -0.001110
      0.94654      1.48419      6.78482         0.007477     -0.006897     -0.005978
      1.57805     -4.92788      9.81838        -0.000572     -0.000426      0.000629
      1.91911     -1.13624      7.52886         0.001415      0.003663     -0.008823
      1.82281     -0.45849      4.84301        -0.018767     -0.052288      0.137989
     -2.11212      1.00404     12.23492        -0.001637      0.001951      0.002722
     -5.83500     -1.31837      7.22510        -0.001126     -0.000053     -0.002407
     -1.66085      5.96682      7.20229        -0.018621      0.123704      0.134252
      3.42798      1.19584      3.55220         0.027234      0.020835      0.029370
      3.75571      0.86751      6.55913        -0.009089     -0.005443     -0.004202
      4.56770      3.37787      6.98254        -0.001199     -0.001980     -0.000672
     -4.60531     -1.81757      8.16265        -0.001488     -0.000847      0.008679
     -1.84811     -0.26502      8.21164        -0.001598     -0.000756      0.001642
     -1.84404     -0.32870     11.34848        -0.007960     -0.004319      0.000079
     -0.64080      5.02025      6.36263        -0.027914      0.034583      0.027407
     -0.55494      1.95308      6.48741        -0.008133      0.011705      0.000225
     -0.51264      1.97708      3.32242         0.011114     -0.005611     -0.004555
      0.73895     -1.95291      8.22894        -0.003903     -0.003461      0.003479
      0.77401     -1.94861     11.43914         0.000055      0.000890      0.000819
      0.93668     -5.00445      8.33226         0.003533      0.000765     -0.002536
      2.12959      0.28845      3.35159        -0.021975     -0.063470     -0.386110
      4.98307      1.87310      6.45833         0.009189      0.004507      0.002281
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30146721 eV

  ML energy  without entropy=     -320.30146721  ML energy(sigma->0) =     -320.30146721

      MLFF:  cpu time      0.0197: real time      0.0359
     LOOP+:  cpu time      0.0197: real time      0.0359
 Finite differences progress:
  Degree of freedom: 123/126
  Displacement:        1/  2
  Total:             245/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


 Subroutine INISYM returns: Found  1 space group operations
 (whereof  1 operations are pure point group operations),
 and found     1 'primitive' translations

 
 KPOINTS: auto k-points                           

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    1    1    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.59900   -14.18874   -12.00342    -0.50793    -0.06255     0.06962
  in kB     -27.08008   -28.25445   -23.90276    -1.01146    -0.12455     0.13863
  external pressure =      -26.41 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.41 kB
  Total+kin.   -27.080     -28.254     -23.903      -1.011      -0.125       0.139
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925        -0.003632     -0.007347     -0.040086
     -4.36816      2.20643      9.09076         0.001057      0.001211     -0.002146
      0.76779     -1.50740      4.81293         0.022911      0.024743     -0.001390
     -0.18013     -1.04183      5.12405        -0.002074     -0.002425     -0.001102
      0.70327     -1.92676      3.79911        -0.005367     -0.005211      0.001833
      1.07692     -2.29111      5.51633        -0.003281     -0.004098     -0.000648
     -1.09942      5.14300      4.81561        -0.002380      0.003742      0.013053
     -4.19884     -3.35588      7.81085         0.001547     -0.003081      0.001644
     -3.33679     -0.84261      7.91664        -0.001918     -0.000531      0.002283
     -1.68333      0.12372      9.79044        -0.001631     -0.000764      0.001364
     -1.72128      1.34011      2.46286         0.006258     -0.000315      0.001691
     -1.65897      1.06724      7.30586        -0.001579      0.000914      0.000771
     -0.88638      1.80959      4.88979         0.001934      0.001577     -0.005882
     -0.79453      3.51148      6.92430        -0.005157      0.017787      0.001288
     -0.74456     -1.38999      7.80050        -0.002635     -0.001049      0.001678
     -0.51108     -1.06699     11.91221        -0.001616      0.000024      0.000002
     -4.57496      1.42801      9.90761        -0.000667     -0.001689      0.003849
      0.76767     -3.51115      7.72611         0.000448      0.000414     -0.001095
      0.88689      5.51608      6.58286        -0.015841      0.000086      0.002085
      0.83902      1.15139      2.95212        -0.049135      0.033962     -0.043328
      0.90569     -1.86683      9.83541        -0.000424     -0.000457      0.001052
      0.94654      1.48419      6.78482        -0.007047      0.007483      0.004844
      1.57805     -4.92788      9.81838         0.000653      0.000383     -0.000576
      1.91911     -1.13624      7.52886        -0.002232     -0.003020      0.008917
      1.82281     -0.45849      4.84301         0.017607      0.047701     -0.130266
     -2.11212      1.00404     12.23492         0.001647     -0.002354     -0.002710
     -5.83500     -1.31837      7.22510         0.001051     -0.000088      0.002159
     -1.66085      5.96682      7.20229         0.019677     -0.129711     -0.138039
      3.42798      1.19584      3.55220        -0.028412     -0.021541     -0.029856
      3.75571      0.86751      6.55913         0.009205      0.005040      0.004306
      4.56770      3.37787      6.98254         0.001205      0.001695      0.000771
     -4.60531     -1.81757      8.16265         0.001192      0.001014     -0.008759
     -1.84811     -0.26502      8.21164         0.001482      0.000448     -0.001550
     -1.84404     -0.32870     11.34848         0.007896      0.003934     -0.000189
     -0.64080      5.02025      6.36263         0.027564     -0.034755     -0.027585
     -0.55494      1.95308      6.48741         0.008132     -0.011341     -0.000645
     -0.51264      1.97708      3.32242        -0.010836      0.005879      0.004691
      0.73895     -1.95291      8.22894         0.003189      0.003077     -0.003546
      0.77401     -1.94861     11.43914        -0.000330     -0.001416     -0.000941
      0.93668     -5.00445      8.33226        -0.003473     -0.000964      0.002481
      2.12959      0.28845      3.33159         0.023808      0.075828      0.381875
      4.98307      1.87310      6.45833        -0.008798     -0.004786     -0.002296
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30148004 eV

  ML energy  without entropy=     -320.30148004  ML energy(sigma->0) =     -320.30148004

      MLFF:  cpu time      0.0209: real time      0.0219
     LOOP+:  cpu time      0.0209: real time      0.0219
 Finite differences progress:
  Degree of freedom: 123/126
  Displacement:        2/  2
  Total:             246/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


 Subroutine INISYM returns: Found  1 space group operations
 (whereof  1 operations are pure point group operations),
 and found     1 'primitive' translations

 
 KPOINTS: auto k-points                           

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    1    1    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.66791   -14.53162   -11.70671    -0.61535    -0.35009     0.22172
  in kB     -27.21730   -28.93723   -23.31190    -1.22536    -0.69713     0.44152
  external pressure =      -26.49 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.49 kB
  Total+kin.   -27.217     -28.937     -23.312      -1.225      -0.697       0.442
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925         0.044828      0.023806      0.002477
     -4.36816      2.20643      9.09076         0.000118      0.000324     -0.000148
      0.76779     -1.50740      4.81293         0.004102      0.002139      0.002399
     -0.18013     -1.04183      5.12405        -0.000508      0.000085     -0.000751
      0.70327     -1.92676      3.79911        -0.000103      0.000211     -0.000187
      1.07692     -2.29111      5.51633        -0.000284     -0.000602     -0.000498
     -1.09942      5.14300      4.81561         0.000158     -0.002278     -0.002289
     -4.19884     -3.35588      7.81085        -0.007134     -0.017711     -0.003637
     -3.33679     -0.84261      7.91664        -0.001310     -0.001956     -0.000018
     -1.68333      0.12372      9.79044        -0.000225      0.000455     -0.000223
     -1.72128      1.34011      2.46286         0.158988     -0.058145      0.094853
     -1.65897      1.06724      7.30586        -0.000930     -0.000017     -0.001691
     -0.88638      1.80959      4.88979        -0.006529     -0.001028     -0.020732
     -0.79453      3.51148      6.92430        -0.001665      0.000240     -0.002111
     -0.74456     -1.38999      7.80050        -0.002038     -0.000997     -0.000001
     -0.51108     -1.06699     11.91221        -0.001875      0.002754      0.000393
     -4.57496      1.42801      9.90761         0.000331      0.000329      0.000977
      0.76767     -3.51115      7.72611         0.002664     -0.005715      0.005225
      0.88689      5.51608      6.58286        -0.000838      0.000574     -0.000284
      0.83902      1.15139      2.95212        -0.016295      0.005044     -0.004006
      0.90569     -1.86683      9.83541         0.000550      0.000670     -0.003314
      0.94654      1.48419      6.78482        -0.014743      0.003001     -0.002853
      1.57805     -4.92788      9.81838         0.056354      0.003918     -0.062474
      1.91911     -1.13624      7.52886        -0.007520     -0.008443      0.003823
      1.82281     -0.45849      4.84301        -0.007194     -0.003923     -0.008509
     -2.11212      1.00404     12.23492        -0.000698      0.003077      0.005680
     -5.83500     -1.31837      7.22510         0.006243      0.003608      0.001699
     -1.66085      5.96682      7.20229        -0.001932      0.001479     -0.000915
      3.42798      1.19584      3.55220         0.005932      0.003045     -0.002387
      3.75571      0.86751      6.55913         0.197605      0.133524     -0.015715
      4.56770      3.37787      6.98254         0.044550     -0.040347     -0.013950
     -4.60531     -1.81757      8.16265        -0.003860      0.012545      0.001050
     -1.84811     -0.26502      8.21164         0.001029     -0.000114      0.000649
     -1.84404     -0.32870     11.34848         0.002258     -0.003911     -0.001029
     -0.64080      5.02025      6.36263         0.001077     -0.000075      0.001549
     -0.55494      1.95308      6.48741         0.008630     -0.001720      0.011317
     -0.51264      1.97708      3.32242         0.049717      0.012795      0.038912
      0.73895     -1.95291      8.22894         0.002473      0.005636     -0.001221
      0.77401     -1.94861     11.43914        -0.003841     -0.012953      0.002720
      0.93668     -5.00445      8.33226        -0.012766     -0.002598     -0.010854
      2.12959      0.28845      3.34159         0.011839     -0.005375      0.009051
      4.99307      1.87310      6.45833        -0.507160     -0.051352     -0.022977
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30085637 eV

  ML energy  without entropy=     -320.30085637  ML energy(sigma->0) =     -320.30085637

      MLFF:  cpu time      0.0199: real time      0.0439
     LOOP+:  cpu time      0.0199: real time      0.0439
 Finite differences progress:
  Degree of freedom: 124/126
  Displacement:        1/  2
  Total:             247/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


 Subroutine INISYM returns: Found  1 space group operations
 (whereof  1 operations are pure point group operations),
 and found     1 'primitive' translations

 
 KPOINTS: auto k-points                           

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    1    1    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.55012   -14.11131   -12.08506    -0.09209    -0.24398    -0.08645
  in kB     -26.98273   -28.10025   -24.06533    -0.18337    -0.48585    -0.17215
  external pressure =      -26.38 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.38 kB
  Total+kin.   -26.983     -28.100     -24.065      -0.183      -0.486      -0.172
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925        -0.045437     -0.023877     -0.002679
     -4.36816      2.20643      9.09076         0.000013     -0.000020      0.000517
      0.76779     -1.50740      4.81293        -0.003471     -0.002470     -0.002341
     -0.18013     -1.04183      5.12405         0.000676     -0.000188      0.000760
      0.70327     -1.92676      3.79911         0.000274     -0.000285      0.000207
      1.07692     -2.29111      5.51633         0.000493      0.000575      0.000530
     -1.09942      5.14300      4.81561        -0.000643      0.002171      0.002168
     -4.19884     -3.35588      7.81085         0.007337      0.017762      0.003687
     -3.33679     -0.84261      7.91664         0.000892      0.002498      0.000282
     -1.68333      0.12372      9.79044         0.000447     -0.000516      0.000205
     -1.72128      1.34011      2.46286        -0.152532      0.054728     -0.089161
     -1.65897      1.06724      7.30586         0.001645     -0.000337      0.001639
     -0.88638      1.80959      4.88979         0.005971      0.001470      0.020576
     -0.79453      3.51148      6.92430         0.001318     -0.000152      0.002152
     -0.74456     -1.38999      7.80050         0.001362      0.000141      0.000111
     -0.51108     -1.06699     11.91221         0.001654     -0.003076     -0.000339
     -4.57496      1.42801      9.90761         0.000089      0.000773      0.000286
      0.76767     -3.51115      7.72611        -0.002125      0.005669     -0.005541
      0.88689      5.51608      6.58286         0.000705     -0.000815     -0.000175
      0.83902      1.15139      2.95212         0.016290     -0.004936      0.004718
      0.90569     -1.86683      9.83541        -0.000894     -0.001073      0.003210
      0.94654      1.48419      6.78482         0.015265     -0.002376      0.001802
      1.57805     -4.92788      9.81838        -0.057010     -0.004059      0.062114
      1.91911     -1.13624      7.52886         0.006716      0.009129     -0.003734
      1.82281     -0.45849      4.84301         0.007808      0.003771      0.008612
     -2.11212      1.00404     12.23492         0.000677     -0.003481     -0.005667
     -5.83500     -1.31837      7.22510        -0.006273     -0.003741     -0.001941
     -1.66085      5.96682      7.20229         0.001934     -0.001129      0.000782
      3.42798      1.19584      3.55220        -0.006012     -0.002820      0.002490
      3.75571      0.86751      6.55913        -0.205616     -0.142677      0.016856
      4.56770      3.37787      6.98254        -0.044075      0.039520      0.013926
     -4.60531     -1.81757      8.16265         0.003512     -0.012235     -0.001117
     -1.84811     -0.26502      8.21164        -0.001146     -0.000194     -0.000555
     -1.84404     -0.32870     11.34848        -0.002314      0.003505      0.000905
     -0.64080      5.02025      6.36263        -0.001518      0.000125     -0.001791
     -0.55494      1.95308      6.48741        -0.008616      0.002071     -0.011668
     -0.51264      1.97708      3.32242        -0.049395     -0.012398     -0.038378
      0.73895     -1.95291      8.22894        -0.003178     -0.005971      0.001149
      0.77401     -1.94861     11.43914         0.003597      0.012354     -0.002804
      0.93668     -5.00445      8.33226         0.013089      0.002545      0.010800
      2.12959      0.28845      3.34159        -0.011553      0.005554     -0.008935
      4.97307      1.87310      6.45833         0.510042      0.064463      0.016341
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30084489 eV

  ML energy  without entropy=     -320.30084489  ML energy(sigma->0) =     -320.30084489

      MLFF:  cpu time      0.0335: real time      0.0342
     LOOP+:  cpu time      0.0335: real time      0.0342
 Finite differences progress:
  Degree of freedom: 124/126
  Displacement:        2/  2
  Total:             248/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


 Subroutine INISYM returns: Found  1 space group operations
 (whereof  1 operations are pure point group operations),
 and found     1 'primitive' translations

 
 KPOINTS: auto k-points                           

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    1    1    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.85766   -14.10966   -11.89150    -0.57426    -0.18174     0.01566
  in kB     -27.59516   -28.09698   -23.67987    -1.14353    -0.36190     0.03119
  external pressure =      -26.46 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.46 kB
  Total+kin.   -27.595     -28.097     -23.680      -1.144      -0.362       0.031
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925         0.030309      0.012080      0.000234
     -4.36816      2.20643      9.09076         0.000001      0.000185      0.000243
      0.76779     -1.50740      4.81293         0.002553      0.002752      0.000652
     -0.18013     -1.04183      5.12405        -0.000190     -0.000371     -0.000181
      0.70327     -1.92676      3.79911         0.000151     -0.000017      0.000025
      1.07692     -2.29111      5.51633         0.000013     -0.000358     -0.000349
     -1.09942      5.14300      4.81561        -0.001442     -0.000348     -0.003541
     -4.19884     -3.35588      7.81085        -0.000218      0.008273     -0.001634
     -3.33679     -0.84261      7.91664        -0.002734     -0.000991     -0.000443
     -1.68333      0.12372      9.79044         0.001966     -0.002085      0.001447
     -1.72128      1.34011      2.46286        -0.051722      0.053730     -0.039302
     -1.65897      1.06724      7.30586        -0.000164     -0.000331      0.000655
     -0.88638      1.80959      4.88979         0.000546      0.002228      0.005874
     -0.79453      3.51148      6.92430        -0.000456      0.000661      0.000057
     -0.74456     -1.38999      7.80050         0.000448     -0.002200      0.003365
     -0.51108     -1.06699     11.91221         0.010698     -0.015979     -0.000393
     -4.57496      1.42801      9.90761         0.000204      0.000450      0.000503
      0.76767     -3.51115      7.72611        -0.000466      0.001583      0.001349
      0.88689      5.51608      6.58286         0.002859     -0.000737     -0.000637
      0.83902      1.15139      2.95212         0.004964      0.000007      0.000327
      0.90569     -1.86683      9.83541        -0.001330     -0.011383      0.020389
      0.94654      1.48419      6.78482        -0.009896      0.004190      0.000390
      1.57805     -4.92788      9.81838         0.004827      0.032618     -0.006530
      1.91911     -1.13624      7.52886        -0.007747     -0.006756      0.006031
      1.82281     -0.45849      4.84301        -0.004174     -0.004437     -0.004773
     -2.11212      1.00404     12.23492         0.000986     -0.000526      0.001961
     -5.83500     -1.31837      7.22510        -0.013200     -0.012395     -0.006020
     -1.66085      5.96682      7.20229         0.000554     -0.000767     -0.001572
      3.42798      1.19584      3.55220         0.002458      0.002122     -0.002643
      3.75571      0.86751      6.55913         0.133748      0.142901     -0.012864
      4.56770      3.37787      6.98254        -0.045691      0.189311      0.056975
     -4.60531     -1.81757      8.16265         0.012261      0.000936      0.008933
     -1.84811     -0.26502      8.21164        -0.000224      0.001304     -0.000914
     -1.84404     -0.32870     11.34848        -0.010833      0.007231     -0.001391
     -0.64080      5.02025      6.36263        -0.000657      0.000671      0.001715
     -0.55494      1.95308      6.48741         0.002724     -0.001833     -0.001564
     -0.51264      1.97708      3.32242        -0.007065     -0.010695     -0.004936
      0.73895     -1.95291      8.22894         0.001999      0.003876     -0.016725
      0.77401     -1.94861     11.43914         0.000426      0.074766     -0.008393
      0.93668     -5.00445      8.33226        -0.004323     -0.005198     -0.001962
      2.12959      0.28845      3.34159        -0.000074      0.001107      0.004712
      4.98307      1.88310      6.45833        -0.052088     -0.465573      0.000929
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30107295 eV

  ML energy  without entropy=     -320.30107295  ML energy(sigma->0) =     -320.30107295

      MLFF:  cpu time      0.0299: real time      0.0377
     LOOP+:  cpu time      0.0299: real time      0.0377
 Finite differences progress:
  Degree of freedom: 125/126
  Displacement:        1/  2
  Total:             249/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


 Subroutine INISYM returns: Found  1 space group operations
 (whereof  1 operations are pure point group operations),
 and found     1 'primitive' translations

 
 KPOINTS: auto k-points                           

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    1    1    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.35740   -14.53089   -11.90613    -0.13978    -0.40127     0.11223
  in kB     -26.59897   -28.93577   -23.70901    -0.27834    -0.79907     0.22348
  external pressure =      -26.41 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.41 kB
  Total+kin.   -26.599     -28.936     -23.709      -0.278      -0.799       0.223
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925        -0.030592     -0.011736     -0.000437
     -4.36816      2.20643      9.09076         0.000132      0.000120      0.000128
      0.76779     -1.50740      4.81293        -0.001909     -0.003062     -0.000600
     -0.18013     -1.04183      5.12405         0.000346      0.000254      0.000188
      0.70327     -1.92676      3.79911         0.000019     -0.000069     -0.000008
      1.07692     -2.29111      5.51633         0.000187      0.000315      0.000374
     -1.09942      5.14300      4.81561         0.000933      0.000257      0.003384
     -4.19884     -3.35588      7.81085         0.000414     -0.007997      0.001686
     -3.33679     -0.84261      7.91664         0.002280      0.001535      0.000699
     -1.68333      0.12372      9.79044        -0.001724      0.001994     -0.001443
     -1.72128      1.34011      2.46286         0.052369     -0.052967      0.039449
     -1.65897      1.06724      7.30586         0.000852     -0.000036     -0.000677
     -0.88638      1.80959      4.88979        -0.001103     -0.001751     -0.005883
     -0.79453      3.51148      6.92430         0.000099     -0.000542      0.000003
     -0.74456     -1.38999      7.80050        -0.001116      0.001322     -0.003209
     -0.51108     -1.06699     11.91221        -0.010805      0.015503      0.000429
     -4.57496      1.42801      9.90761         0.000218      0.000650      0.000753
      0.76767     -3.51115      7.72611         0.001000     -0.001583     -0.001668
      0.88689      5.51608      6.58286        -0.002945      0.000492      0.000179
      0.83902      1.15139      2.95212        -0.004823      0.000069      0.000398
      0.90569     -1.86683      9.83541         0.000953      0.010856     -0.020173
      0.94654      1.48419      6.78482         0.010261     -0.003536     -0.001399
      1.57805     -4.92788      9.81838        -0.005407     -0.032776      0.008123
      1.91911     -1.13624      7.52886         0.006883      0.007371     -0.005881
      1.82281     -0.45849      4.84301         0.004747      0.004239      0.004853
     -2.11212      1.00404     12.23492        -0.000975      0.000091     -0.001992
     -5.83500     -1.31837      7.22510         0.012982      0.012129      0.005697
     -1.66085      5.96682      7.20229        -0.000535      0.001086      0.001414
      3.42798      1.19584      3.55220        -0.002533     -0.001893      0.002721
      3.75571      0.86751      6.55913        -0.140264     -0.146429      0.013675
      4.56770      3.37787      6.98254         0.041991     -0.177821     -0.052291
     -4.60531     -1.81757      8.16265        -0.012420     -0.000714     -0.008901
     -1.84811     -0.26502      8.21164         0.000112     -0.001599      0.000991
     -1.84404     -0.32870     11.34848         0.010662     -0.007550      0.001255
     -0.64080      5.02025      6.36263         0.000203     -0.000624     -0.001940
     -0.55494      1.95308      6.48741        -0.002669      0.002157      0.001141
     -0.51264      1.97708      3.32242         0.007088      0.010987      0.005052
      0.73895     -1.95291      8.22894        -0.002691     -0.004200      0.016486
      0.77401     -1.94861     11.43914        -0.000788     -0.074536      0.008273
      0.93668     -5.00445      8.33226         0.004624      0.005118      0.001982
      2.12959      0.28845      3.34159         0.000282     -0.000871     -0.004580
      4.98307      1.86310      6.45833         0.063661      0.455749     -0.008249
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30110785 eV

  ML energy  without entropy=     -320.30110785  ML energy(sigma->0) =     -320.30110785

      MLFF:  cpu time      0.0232: real time      0.0236
     LOOP+:  cpu time      0.0232: real time      0.0236
 Finite differences progress:
  Degree of freedom: 125/126
  Displacement:        2/  2
  Total:             250/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


 Subroutine INISYM returns: Found  1 space group operations
 (whereof  1 operations are pure point group operations),
 and found     1 'primitive' translations

 
 KPOINTS: auto k-points                           

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    1    1    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.45626   -14.22008   -12.17596    -0.42029    -0.29910     0.26625
  in kB     -26.79583   -28.31685   -24.24634    -0.83693    -0.59561     0.53018
  external pressure =      -26.45 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.45 kB
  Total+kin.   -26.796     -28.317     -24.246      -0.837      -0.596       0.530
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925        -0.002002     -0.002119     -0.002077
     -4.36816      2.20643      9.09076         0.000222     -0.000063      0.000816
      0.76779     -1.50740      4.81293         0.001389     -0.000632      0.000498
     -0.18013     -1.04183      5.12405         0.000273      0.000394     -0.000092
      0.70327     -1.92676      3.79911         0.000061      0.000184     -0.000050
      1.07692     -2.29111      5.51633         0.000077      0.000158     -0.000079
     -1.09942      5.14300      4.81561        -0.000678     -0.002173     -0.002041
     -4.19884     -3.35588      7.81085        -0.007106     -0.012894     -0.000870
     -3.33679     -0.84261      7.91664        -0.001480     -0.001236     -0.000130
     -1.68333      0.12372      9.79044         0.000810     -0.000859     -0.002037
     -1.72128      1.34011      2.46286         0.092864     -0.040126      0.095600
     -1.65897      1.06724      7.30586         0.000839      0.000754     -0.002339
     -0.88638      1.80959      4.88979        -0.004033     -0.000349     -0.011110
     -0.79453      3.51148      6.92430        -0.000157     -0.001767     -0.002118
     -0.74456     -1.38999      7.80050        -0.002213      0.002455     -0.000492
     -0.51108     -1.06699     11.91221         0.004545     -0.007238     -0.000710
     -4.57496      1.42801      9.90761        -0.000214      0.000671     -0.000861
      0.76767     -3.51115      7.72611        -0.003860      0.014789     -0.012678
      0.88689      5.51608      6.58286        -0.000474     -0.003452     -0.001924
      0.83902      1.15139      2.95212        -0.015778      0.003284     -0.001790
      0.90569     -1.86683      9.83541        -0.002099      0.001025      0.008071
      0.94654      1.48419      6.78482        -0.000735      0.001075     -0.001779
      1.57805     -4.92788      9.81838        -0.060378     -0.006111      0.187052
      1.91911     -1.13624      7.52886         0.001105      0.003444     -0.000597
      1.82281     -0.45849      4.84301        -0.001249      0.000298      0.001829
     -2.11212      1.00404     12.23492         0.003656     -0.009299     -0.016853
     -5.83500     -1.31837      7.22510        -0.002359     -0.004943     -0.000262
     -1.66085      5.96682      7.20229        -0.002804     -0.001453     -0.001370
      3.42798      1.19584      3.55220        -0.021160     -0.008924     -0.009246
      3.75571      0.86751      6.55913        -0.015019     -0.011648      0.034738
      4.56770      3.37787      6.98254        -0.013401      0.051403      0.050148
     -4.60531     -1.81757      8.16265         0.001807      0.009509      0.001744
     -1.84811     -0.26502      8.21164         0.000947     -0.001080      0.001118
     -1.84404     -0.32870     11.34848        -0.004734      0.010777      0.007593
     -0.64080      5.02025      6.36263         0.000726      0.002238      0.001942
     -0.55494      1.95308      6.48741         0.001068      0.000823      0.008488
     -0.51264      1.97708      3.32242         0.039034      0.008329      0.022638
      0.73895     -1.95291      8.22894         0.000619     -0.016145      0.000558
      0.77401     -1.94861     11.43914         0.001357      0.012008     -0.009579
      0.93668     -5.00445      8.33226         0.017104      0.001295      0.075149
      2.12959      0.28845      3.34159         0.018427      0.003449      0.002384
      4.98307      1.87310      6.46833        -0.024999      0.004146     -0.419283
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30128622 eV

  ML energy  without entropy=     -320.30128622  ML energy(sigma->0) =     -320.30128622

      MLFF:  cpu time      0.0210: real time      0.0362
     LOOP+:  cpu time      0.0210: real time      0.0362
 Finite differences progress:
  Degree of freedom: 126/126
  Displacement:        1/  2
  Total:             251/252
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


 Subroutine INISYM returns: Found  1 space group operations
 (whereof  1 operations are pure point group operations),
 and found     1 'primitive' translations

 
 KPOINTS: auto k-points                           

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    1    1    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               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:    -13.76281   -14.43269   -11.60820    -0.29676    -0.29269    -0.14228
  in kB     -27.40627   -28.74023   -23.11575    -0.59095    -0.58285    -0.28332
  external pressure =      -26.42 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.42 kB
  Total+kin.   -27.406     -28.740     -23.116      -0.591      -0.583      -0.283
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948755000 -0.000050000  4.901433000     0.083868664  0.000000717  0.068010425
    -3.974564000  6.883894000  4.901255000    -0.041935232  0.072633501  0.068007972
    -3.974439000 -6.883777000  4.901246000    -0.041936554 -0.072634351  0.068008634

  length of vectors
     9.338455520  9.338493249  9.338349078     0.107978566  0.107978116  0.107979618


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925         0.002184      0.002612      0.001868
     -4.36816      2.20643      9.09076        -0.000087      0.000370     -0.000446
      0.76779     -1.50740      4.81293        -0.000731      0.000343     -0.000440
     -0.18013     -1.04183      5.12405        -0.000123     -0.000516      0.000102
      0.70327     -1.92676      3.79911         0.000106     -0.000270      0.000061
      1.07692     -2.29111      5.51633         0.000115     -0.000217      0.000122
     -1.09942      5.14300      4.81561         0.000189      0.002079      0.001937
     -4.19884     -3.35588      7.81085         0.007351      0.013088      0.000962
     -3.33679     -0.84261      7.91664         0.001070      0.001793      0.000395
     -1.68333      0.12372      9.79044        -0.000596      0.000806      0.002050
     -1.72128      1.34011      2.46286        -0.088535      0.038611     -0.094485
     -1.65897      1.06724      7.30586        -0.000157     -0.001112      0.002301
     -0.88638      1.80959      4.88979         0.003452      0.000815      0.011012
     -0.79453      3.51148      6.92430        -0.000209      0.001881      0.002168
     -0.74456     -1.38999      7.80050         0.001529     -0.003372      0.000625
     -0.51108     -1.06699     11.91221        -0.004791      0.006960      0.000767
     -4.57496      1.42801      9.90761         0.000638      0.000427      0.002131
      0.76767     -3.51115      7.72611         0.004454     -0.015028      0.012490
      0.88689      5.51608      6.58286         0.000342      0.003260      0.001485
      0.83902      1.15139      2.95212         0.015905     -0.003190      0.002507
      0.90569     -1.86683      9.83541         0.001756     -0.001493     -0.008174
      0.94654      1.48419      6.78482         0.000960     -0.000377      0.000761
      1.57805     -4.92788      9.81838         0.065852      0.006865     -0.200280
      1.91911     -1.13624      7.52886        -0.002025     -0.002934      0.000766
      1.82281     -0.45849      4.84301         0.001766     -0.000552     -0.001842
     -2.11212      1.00404     12.23492        -0.003713      0.008989      0.017022
     -5.83500     -1.31837      7.22510         0.002338      0.004845      0.000015
     -1.66085      5.96682      7.20229         0.002837      0.001803      0.001221
      3.42798      1.19584      3.55220         0.021420      0.009308      0.009351
      3.75571      0.86751      6.55913         0.016700      0.012399     -0.034924
      4.56770      3.37787      6.98254         0.013345     -0.051290     -0.050646
     -4.60531     -1.81757      8.16265        -0.002124     -0.009251     -0.001810
     -1.84811     -0.26502      8.21164        -0.001060      0.000773     -0.001023
     -1.84404     -0.32870     11.34848         0.004696     -0.011281     -0.007790
     -0.64080      5.02025      6.36263        -0.001174     -0.002200     -0.002179
     -0.55494      1.95308      6.48741        -0.000972     -0.000507     -0.008878
     -0.51264      1.97708      3.32242        -0.038774     -0.007993     -0.022523
      0.73895     -1.95291      8.22894        -0.001296      0.016036     -0.000675
      0.77401     -1.94861     11.43914        -0.001630     -0.012623      0.009532
      0.93668     -5.00445      8.33226        -0.016934     -0.001425     -0.075931
      2.12959      0.28845      3.34159        -0.018271     -0.003289     -0.002193
      4.98307      1.87310      6.44833         0.014197     -0.005138      0.432589
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30124192 eV

  ML energy  without entropy=     -320.30124192  ML energy(sigma->0) =     -320.30124192

      MLFF:  cpu time      0.0198: real time      0.0248
     LOOP+:  cpu time      0.0198: real time      0.0248
 Finite differences progress:
  Degree of freedom: 126/126
  Displacement:        2/  2
  Total:             252/252
 
 SECOND DERIVATIVES (NOT SYMMETRIZED)
 ------------------------------------
               1X          1Y          1Z          2X          2Y          2Z          3X          3Y          3Z          4X          4Y          4Z          5X          5Y          5Z          6X          6Y          6Z          7X          7Y          7Z          8X          8Y          8Z          9X          9Y          9Z         10X         10Y         10Z         11X         11Y         11Z         12X         12Y         12Z         13X         13Y         13Z         14X         14Y         14Z         15X         15Y         15Z         16X         16Y         16Z         17X         17Y         17Z         18X         18Y         18Z         19X         19Y         19Z         20X         20Y         20Z         21X         21Y         21Z         22X         22Y         22Z         23X         23Y         23Z         24X         24Y         24Z         25X         25Y         25Z         26X         26Y         26Z         27X         27Y         27Z         28X         28Y         28Z         29X         29Y         29Z         30X         30Y         30Z         31X         31Y         31Z         32X         32Y         32Z         33X         33Y         33Z         34X         34Y         34Z         35X         35Y         35Z         36X         36Y         36Z         37X         37Y         37Z         38X         38Y         38Z         39X         39Y         39Z         40X         40Y         40Z         41X         41Y         41Z         42X         42Y         42Z 
  1X   -37.025674   -1.892311    2.779596    0.051027   -0.073398    0.013526    0.282192    0.476507    0.630296    0.227261    0.131260    0.154828    0.046227    0.000523    0.024504   -0.059384    0.131756    0.008714   -0.047560    0.166532   -0.091917   -0.149622    0.028808   -0.234062   -0.224367   -0.064987    0.022932   -0.113887    0.010097    0.234195   -1.450703   -0.215469   -0.687672   -0.976199   -0.258578    0.350866   -0.708928    0.192060   -1.183640   -0.616579    1.009072    0.069728   -0.257843   -0.248867    0.170656    0.011306   -0.101499    0.069096    0.003923    0.015273    0.011403    0.030397   -0.441602    0.273214    0.063004    0.165755    0.047925   -0.036354    0.039300   -0.257658   -0.008204   -0.264545    0.424349    9.650841   -8.127230   -1.458285   -0.855816   -0.576889    1.222539    1.767672    1.897856   -1.365176    1.682217    0.246178   -0.136881   -0.085718   -0.000139    0.182146   -0.028207   -0.131897    0.019629    0.091513    0.082799   -0.145008    0.281286    0.046994    0.456516   18.730017    6.346853   -0.276637   -0.356123   -1.784716   -0.223047    0.111855    0.025808    0.096826    0.846998    0.378533   -0.596535    0.049838    0.001421   -0.155804    0.034308   -0.778835    0.052537    3.964241   -1.952979    0.543498    0.802294    0.060272    1.337996    0.542371    1.448545   -1.069052   -0.006349    0.901270   -0.360470    0.059572    0.478235   -1.111088   -0.836100   -0.412651    0.364674    4.513258    3.044886   -0.209256
  1Y    -1.888907  -32.775247    6.734199   -0.003940   -0.031463    0.092132    0.535430    0.542039    0.610923    0.155918   -0.014349    0.098315   -0.053235   -0.061327   -0.075786    0.006255    0.176358    0.137991    0.048088   -0.137578    0.085228   -0.038445   -0.134242    0.143224   -0.045037    0.065403   -0.012761   -0.083929    0.139957   -0.004984   -0.633740   -0.004232   -0.199468    1.092564    0.496105   -0.434580    0.616555   -0.106548    0.902691    0.503828   -0.840348   -0.068158   -1.414954    0.275191    0.097806   -0.052060   -0.104493    0.141126   -0.004280    0.009369   -0.009468   -0.397304   -1.362671    0.316468   -0.027429   -0.182413   -0.010251   -0.225188    0.366697   -0.184711   -0.439353   -0.421336    1.507840   -8.041440    9.789587    1.344086   -0.340447   -0.314820    0.618012    1.814842   14.076263   -8.429832    0.402513    2.309437    0.565827   -0.016279   -0.140796    0.037998   -0.025214   -0.075190    0.138859    0.153080   -0.084916   -0.383218    0.096343    0.231419    0.203419    6.282809    3.766268   -0.038700   -0.285605   -0.660861    0.093345   -0.013415    0.140937   -0.112998    0.376842   -0.876355    0.217742    0.031152    0.108395   -0.044895   -0.146948    0.680398   -0.011995   -3.316055    1.226913   -0.404560    0.270354    0.037585   -0.424861    2.857015    2.464536   -2.373851    0.161903    0.579580   -0.744454    0.101800    0.821781   -0.637673   -0.398399   -1.165914    0.756477    2.384315    1.190881   -0.236507
  1Z     2.778397    6.730824  -16.954720   -0.036826   -0.080247    0.031895    1.493366    1.666929    0.089963   -0.025267   -0.193564    0.048791   -0.320837   -0.440415    0.018306   -0.266666   -0.131568   -0.292513    0.003771   -0.044453   -0.069145   -0.085198    0.129019   -0.045846    0.099178    0.013031   -0.023763    0.135499   -0.063454   -0.091145   -0.023974    0.009132    0.024789    0.207136   -0.101736    0.025550    0.082108    0.069290    0.334081    0.123039   -0.231843   -0.046725    1.079364    0.010444    0.037385    0.071550   -0.034026   -0.131844    0.047678    0.045841   -0.157347    0.431523    1.191328   -0.043915    0.129661   -0.061201   -0.066656   -0.648584    0.594177   -0.598121    0.252852    0.272336   -0.918413   -1.118857    1.028927    1.969898   -0.143574    0.070215    0.167244   -1.158870   -7.945945    7.026837    0.173125    1.043420    3.825024    0.187179    0.104812   -0.088299   -0.046221    0.001981   -0.151743    0.309624   -0.324721   -1.056188    0.888512    0.660653   -0.502559   -0.577757   -0.166475    1.440694   -0.048164    0.069946   -0.064472    0.025451   -0.052962    0.107117   -0.581667    0.221514    0.048158   -0.155115    0.043797    0.120826   -0.296699    0.450474    0.353376   -0.417794    0.227130   -0.401197    0.693511   -0.434115    0.051783   -2.222050   -2.350009    1.366348   -0.047092   -0.030308    0.586176   -0.748652   -0.956682    0.209764   -0.500446   -1.045022    4.017850    0.257782    0.033525   -0.197243
  2X     0.051032   -0.003939   -0.036828   -4.140995  -14.446422   15.047912    0.028431    0.042452   -0.009678   -0.005154   -0.019687   -0.007746    0.104994   -0.097279    0.024323   -0.054297   -0.035151   -0.095606    0.042214   -0.015807    0.039247    0.035461    0.030059   -0.008457    0.089099   -0.074433   -0.057002    0.076550   -0.030853    0.031380   -0.006656    0.008300   -0.004727    0.009801   -0.006873   -0.049419    0.005716   -0.006341    0.069085    0.075923   -0.013491   -0.003480   -0.063621    0.062177    0.020412   -0.012630    0.049038   -0.029754    3.934455   14.388032  -15.047006    0.007231    0.019835    0.123827    0.042106    0.038532   -0.029106   -0.026344    0.005083    0.055003   -0.021824    0.006463   -0.025465   -0.056970   -0.004223   -0.003619    0.012183    0.000000   -0.018345   -0.011946    0.012313   -0.017856    0.014108    0.080557    0.063660    0.041286   -0.023812   -0.028553   -0.017507   -0.051370   -0.025668    0.029839    0.029661   -0.043414    0.015382    0.008108   -0.024224   -0.029588   -0.007476   -0.004529    0.003036    0.005752    0.006829   -0.141623   -0.041824    0.007841   -0.112394    0.024111    0.016765    0.010733   -0.107052    0.156184   -0.023830    0.109397   -0.070069    0.011526    0.056345   -0.026523    0.013821    0.002406   -0.035877    0.079467   -0.018132    0.053586    0.039522   -0.027422   -0.003437   -0.049742    0.013288    0.073089   -0.004045    0.046244   -0.098216    0.005251   -0.006568    0.015458
  2Y    -0.073378   -0.031445   -0.080249  -14.444477  -59.035174   59.476599    0.074367   -0.026850   -0.137168    0.053714    0.043267    0.116568    0.127835    0.331071    0.155028   -0.063179   -0.009018   -0.119069   -0.022311   -0.222873    0.114927   -0.034000   -0.061374    0.021490    0.077744    0.246875   -0.040252   -0.026877    0.109486   -0.079165   -0.003301   -0.008625   -0.014716   -0.487192    0.297316    0.241321    0.002443    0.015345   -0.016380   -0.039098   -0.070357    0.076203    0.058369   -0.073508   -0.024423    0.028136   -0.001291    0.030125   15.195492   57.603612  -59.764192    0.050929    0.029311    0.176807    0.018011   -0.085375    0.049665   -0.044210    0.015064    0.051389   -0.012903   -0.027513   -0.036540    0.062291   -0.028289   -0.022030   -0.001253    0.008223    0.016777    0.047073    0.015880   -0.025530    0.048003    0.121655    0.137525    0.042187    0.027363    0.099778   -0.147272   -0.109997   -0.114771    0.011181    0.009418    0.013978   -0.006034    0.017933    0.035096   -0.029953   -0.000077   -0.006171   -0.016728   -0.040228   -0.006197    0.058488    0.264822    0.085689   -0.432671    0.197886    0.159219   -0.132106    0.126668   -0.190629    0.028609    0.296822   -0.215486    0.052072   -0.058679   -0.033676   -0.001873    0.015491    0.022649   -0.046211    0.098817    0.128421    0.040045    0.034113    0.040939   -0.043468   -0.048687   -0.197285    0.014329    0.009676   -0.104627    0.017176    0.003250   -0.021638
  2Z     0.013530    0.092138    0.031875   15.051087   59.478083  -61.880672    0.095012    0.254695    0.027122    0.004071   -0.041052    0.013302   -0.100678   -0.182734    0.106034   -0.022849   -0.030178   -0.114082   -0.013228    0.100904    0.024835    0.003255    0.005739   -0.005440   -0.009423   -0.090858    0.085729   -0.017319   -0.007893    0.078684   -0.000033   -0.000379    0.013192    0.339221   -0.226252   -0.175479   -0.020760    0.012183   -0.009955   -0.013346    0.059010   -0.023545    0.014443   -0.038944   -0.027345   -0.021695    0.059944    0.004412  -15.601704  -58.928489   61.689691   -0.049191   -0.166547   -0.124579   -0.012878    0.076333   -0.002308    0.077300   -0.042814   -0.083412    0.003969   -0.012371   -0.035673    0.019069   -0.039656    0.004027   -0.008904   -0.000221   -0.044097    0.017964   -0.011356   -0.003861    0.039557    0.073500    0.002810   -0.074392    0.054851   -0.074653    0.033874    0.082826    0.079058   -0.007187    0.043770   -0.028552    0.031622    0.024739   -0.075604   -0.005653   -0.010549   -0.007841   -0.001744   -0.019271   -0.004609    0.008404    0.054817   -0.097088    0.202068   -0.127295   -0.208554    0.110167   -0.159329   -0.000658   -0.047508   -0.238599    0.098636   -0.041564   -0.019779    0.061055   -0.033083    0.013468    0.026988   -0.020021    0.030861   -0.013871    0.083174    0.016280    0.053758    0.113666    0.001428    0.346729   -0.105003   -0.146771    0.230815   -0.033290    0.005767    0.063128
  3X     0.282318    0.535568    1.493468    0.028432    0.074275    0.095026  -44.685306    9.633909    0.420415   22.461831  -10.678709   -6.209622    4.392479    0.163686    1.395126    6.782775   -5.313923    4.477903   -0.020629    0.043197    0.159787    0.062482   -0.081144    0.020022    0.033505   -0.035126    0.007566    0.005948   -0.023862    0.075468   -0.014954   -0.012781   -0.033889    0.046559    0.071645    0.042629    0.140783    0.094853   -0.015526    0.042805    0.103217   -0.002858    0.055674   -0.020302    0.118999   -0.034554    0.013722    0.003721   -0.023326    0.017406    0.001050   -0.082682   -0.102857    0.073731   -0.124574    0.034470    0.057916    0.522365   -0.367886    0.395428    0.037381    0.031437   -0.023398    0.332846   -0.055192   -0.176555   -0.154450   -0.092470   -0.026736    0.287824    0.305685   -0.216409    9.660408    4.386860    0.030743   -0.112373   -0.058058    0.076659   -0.041392    0.000628    0.001365    0.139165    0.479228    0.286640   -0.592612   -0.383617    0.274337   -0.277405   -0.113081   -0.154845   -0.077124   -0.092885   -0.038899    0.066351    0.018308   -0.069411   -0.058893   -0.046256   -0.060910    0.096627    0.001361   -0.081907    0.165334   -0.229395   -0.206834   -0.318366   -0.114374   -0.086961   -0.490363    0.233998    0.010998   -0.279785   -0.115880    0.148087    0.021036    0.007536   -0.004348    0.523961    0.326931   -0.085242    0.821197    1.136777   -2.278699    0.378704    0.223099    0.105967
  3Y     0.476676    0.542214    1.667050    0.042398   -0.027107    0.254758    9.630652  -45.681439    0.145742   -9.483310    9.789940    3.259874    0.051426    7.699383    8.963335   -6.507862   16.748688  -12.136254   -0.021982    0.018526    0.109233    0.065922   -0.179001    0.037938   -0.036811   -0.039758    0.015960    0.004984   -0.036468    0.004464    0.039098   -0.010665    0.005355    0.110257    0.041090   -0.048408    0.104142    0.033516   -0.029801    0.101066   -0.003047   -0.042781   -0.077790    0.093613    0.061211    0.008738   -0.023304    0.012139    0.087693    0.225260   -0.194139   -0.026311   -0.228516    0.304375   -0.124179    0.008876    0.055959    0.463472   -0.330787    0.342019    0.014701    0.036653   -0.053922    0.240386   -0.172614   -0.144174   -0.161762   -0.108070    0.078387    0.391030    0.444329    0.085895    4.400798    9.419338   -0.110045   -0.186089    0.023985    0.077215    0.015160   -0.010870    0.002742    0.164360    0.321048    0.412218   -0.554577   -0.443798    0.224396   -0.262128   -0.197027   -0.184003   -0.060101   -0.161846   -0.018046   -0.002816    0.092351    0.013968   -0.020887    0.009343    0.078158    0.034549    0.094602   -0.053090    0.213757   -0.260995   -0.277242   -0.325243    0.089240    0.133497   -0.386760    0.172465    0.012976   -0.138174   -0.130583   -0.367904   -0.007203    0.030462   -0.028402    0.649466    0.289526   -0.111577    0.842806    1.530714   -2.510321    0.230447    0.290732   -0.048753
  3Z     0.630435    0.611086    0.089932   -0.009678   -0.137172    0.027176    0.412970    0.137364  -56.998350   -5.930616    3.337347    6.756691    0.223997    7.984348   26.364729    5.390935  -11.086202   15.007153    0.009401   -0.027528   -0.071868   -0.030682    0.091677   -0.012291    0.046807    0.030395    0.006443    0.043707   -0.044440   -0.088297   -0.096508   -0.017350   -0.003356    0.006613   -0.030973    0.039965    0.045209   -0.107063    0.082531    0.056886   -0.157892   -0.001864   -0.011069   -0.077162    0.336983    0.032331   -0.003926   -0.071675    0.018324    0.057787   -0.060756    0.023248    0.161623    0.011599    0.108395    0.032085   -0.005975   -0.088555    0.046304    0.126120    0.023733    0.051484   -0.173838    0.093365   -0.015667    0.002032   -0.046337    0.051968   -0.026363    0.413043    0.283604    0.255768    0.347053    0.317351    7.282532    0.092406    0.005534    0.007738   -0.010842   -0.011452   -0.067268   -0.056191   -0.090990    0.125880   -0.034581   -0.140020    0.262453    0.104608    0.108709    0.154340   -0.054795   -0.036401   -0.058270   -0.069445   -0.038730    0.080480   -0.153558    0.172775    0.023323   -0.088270   -0.077874    0.054032   -0.117630    0.066062    0.072166   -0.157039    0.138202   -0.110094    0.164108   -0.063224   -0.114785   -0.216994   -0.107233    0.307055   -0.002064    0.001108    0.237095   -0.265926   -0.276063   -0.037198   -1.083824   -1.202081    0.141158    0.237032    0.062631    0.046877
  4X     0.227277    0.155981   -0.025309   -0.005143    0.053748    0.004083   22.462417   -9.487581   -5.933800  -24.634642    9.629876    6.500776   -0.681949   -0.046753    0.010119    0.425286   -0.591764   -0.159418   -0.004600    0.003242    0.011178   -0.004891    0.007926    0.011856   -0.044375    0.003356    0.007422   -0.004792    0.021621    0.020332    0.029165   -0.035826    0.007414    0.029824    0.007046   -0.005299   -0.060592    0.036318   -0.029678    0.021771    0.014200    0.007835    0.001715    0.000809    0.003847   -0.005801   -0.002250    0.007817    0.018618   -0.010104    0.006602    0.022338   -0.049826    0.020409   -0.010724   -0.000183    0.007762   -0.038245   -0.030531   -0.099963    0.005892   -0.010404    0.005372   -0.034466   -0.010612    0.055928    0.008544    0.019274   -0.011316    0.015997   -0.010943    0.023595    2.167045    0.368802   -0.559423    0.010937   -0.001425    0.012820    0.006747    0.001605   -0.001141   -0.001145   -0.043033   -0.024097    0.084146    0.020744   -0.058059    0.019435   -0.008631    0.038292    0.009555    0.002645   -0.007180    0.014489   -0.015559   -0.010143    0.075540   -0.038944   -0.096255    0.029333   -0.006662   -0.018542   -0.016367    0.017039    0.012544   -0.070482    0.070082    0.034370   -0.011861   -0.021188    0.069306   -0.101851   -0.001423   -0.070486   -0.000905    0.009739   -0.007327   -0.036021   -0.003422   -0.011783    0.141993    0.009776    0.229722   -0.059215   -0.026763    0.019819
  4Y     0.131279   -0.014238   -0.193604   -0.019633    0.043324   -0.040863  -10.672634    9.789487    3.337313    9.624737  -10.365253   -3.452811   -0.672010    0.231852   -0.082580   -1.499224    0.601732    0.891085    0.007232    0.044336   -0.008084   -0.017060   -0.022657   -0.005340   -0.023038    0.033013    0.015878   -0.029128   -0.005282    0.029901   -0.004234    0.023941    0.006638    0.031163    0.016310   -0.085825    0.016268   -0.136358    0.029500    0.018797   -0.029430   -0.022539    0.051427    0.004332   -0.002239    0.001185   -0.002512   -0.002941   -0.023767   -0.175401    0.102273    0.009580    0.058241   -0.048554   -0.011073    0.011575    0.000134   -0.108346    0.038220   -0.008020    0.006986   -0.006927    0.021364   -0.107594   -0.047933   -0.039374   -0.018274   -0.013717   -0.016589   -0.037419   -0.078084   -0.053601    3.162869   -0.067261   -0.597461   -0.016237    0.002069    0.011310   -0.001587   -0.001479   -0.007130   -0.112207   -0.128248   -0.005222    0.160254    0.112591   -0.033300    0.010853    0.018771    0.018577    0.002546    0.017756   -0.010848    0.020296    0.018986   -0.009908    0.014081   -0.033932   -0.031250    0.018747    0.001394   -0.023097    0.009158    0.015838    0.019130    0.009113    0.049198    0.059938   -0.008041    0.083992   -0.074122   -0.021687    0.042795    0.027913   -0.000804    0.014884    0.019212   -0.036438   -0.043360   -0.023241    0.120240   -0.071335    0.242834    0.013625   -0.031228    0.045543
  4Z     0.154841    0.098403    0.048781   -0.007737    0.116666    0.013337   -6.205175    3.259019    6.756406    6.496660   -3.452408   -6.224655   -2.002864    0.965271    0.316487    1.570395   -0.673678   -0.856027   -0.016435   -0.004268    0.029696    0.007403   -0.010993   -0.016506    0.058023    0.001112   -0.018630    0.000543    0.004714   -0.014509    0.021249    0.014906   -0.018881    0.021104   -0.062096   -0.015348    0.007107    0.018018    0.068007   -0.000066    0.005278   -0.027907   -0.006956   -0.020275   -0.111545    0.001837    0.002420    0.024349   -0.039559   -0.107225    0.049131   -0.045119    0.009561   -0.085211   -0.005334   -0.001891    0.009528    0.028786    0.059057   -0.047956    0.017001    0.004336    0.071078   -0.051783   -0.053147   -0.035095    0.014987    0.008485    0.004430   -0.123664   -0.019762   -0.052453    0.179729   -0.080789   -0.281148   -0.001693   -0.032642    0.011727   -0.009733   -0.000082    0.000346   -0.023176   -0.032469    0.069227   -0.046149   -0.046229   -0.002215   -0.011668   -0.027068   -0.039648    0.034250   -0.001780    0.022416    0.027160    0.036523    0.017560   -0.074602    0.037655    0.125875   -0.026507    0.003683   -0.014175    0.027454   -0.057140   -0.041008    0.010054   -0.007408   -0.031495    0.001338   -0.018002   -0.001235    0.126569   -0.078732    0.239628   -0.005303    0.002359   -0.056072    0.036833    0.118244    0.017651   -0.064270    0.040804    0.105771   -0.075531   -0.018431   -0.009711
  5X     0.046215   -0.053257   -0.320855    0.105005    0.127816   -0.100681    4.393213    0.051804    0.222667   -0.682360   -0.671877   -2.002770   -4.811936   -1.234742   -1.128742   -0.093814    0.191434    0.916278   -0.017884    0.027586    0.055695    0.014311   -0.017393   -0.004645    0.002598    0.014305    0.005009    0.006705   -0.016404   -0.002729    0.009481    0.036198   -0.009387    0.006894    0.016634   -0.010663   -0.002357   -0.008458    0.004427    0.028549   -0.017714    0.000623    0.059585   -0.021136   -0.109382   -0.001506    0.000439    0.000300   -0.031888   -0.071227    0.034818    0.001519    0.030031    0.001074   -0.055464    0.012276    0.034851   -0.036983    0.017546   -0.061653   -0.001718   -0.006216   -0.004733   -0.028716   -0.003324    0.026057   -0.001277   -0.004466    0.010079   -0.031672   -0.009475    0.061087    0.928712    1.572296    2.017164    0.007329   -0.006785    0.006603    0.000803    0.010402    0.005251   -0.068994   -0.132356    0.041187    0.081668    0.129568   -0.069069    0.069854    0.071149    0.036661    0.003348   -0.015948   -0.010704   -0.001966   -0.013521   -0.004091   -0.003723   -0.024981   -0.004034    0.022967    0.001353   -0.005212    0.109605   -0.083188   -0.166349    0.011254   -0.048801   -0.021870   -0.019570   -0.049052    0.016043    0.018096    0.001293   -0.027983   -0.003477   -0.001612    0.005074   -0.023635   -0.036649    0.014970    0.010089    0.229825    0.551861   -0.018860    0.006625   -0.002226
  5Y     0.000523   -0.061352   -0.440423   -0.097267    0.331346   -0.182812    0.164572    7.700811    7.976586   -0.046852    0.231782    0.965220   -1.234885   -8.396133   -9.048450    0.038187   -1.326234   -1.547853   -0.002343    0.032549    0.008019   -0.017565    0.007515    0.005938    0.022852   -0.048894   -0.019497    0.028785   -0.030326    0.010940    0.022069   -0.054520    0.023783    0.038189   -0.053870   -0.038175   -0.010134    0.012773   -0.050737    0.018135   -0.032705   -0.007932    0.021360   -0.019457   -0.008720   -0.010138    0.002636    0.001100    0.032486   -0.082418    0.071930    0.004744    0.065734   -0.095604    0.004346   -0.000145    0.014270   -0.072590   -0.027258   -0.078734   -0.001638   -0.003356   -0.009912   -0.018457    0.054893    0.049133    0.010460   -0.000224   -0.005891   -0.077495   -0.091782   -0.118551    0.993707    1.592466    1.807405    0.011588   -0.009913    0.004632   -0.000618    0.011198    0.008354   -0.191090   -0.052088    0.042988    0.067551    0.093646   -0.037846    0.079734    0.053808    0.045486   -0.013873    0.016997   -0.002822    0.002348   -0.067436   -0.010107   -0.003192    0.024756    0.008352    0.027926   -0.028263    0.000787    0.024289   -0.045933    0.004603   -0.099601    0.095388    0.038484   -0.013253    0.025663    0.034509   -0.028406   -0.000956    0.022549    0.004842   -0.004419    0.001663   -0.061791   -0.050061    0.009921    0.357665    0.131199    0.524679    0.024828    0.002582    0.022735
  5Z     0.024545   -0.075736    0.018458    0.024372    0.155132    0.106247    1.398115    8.971805   26.363345    0.010396   -0.082925    0.316926   -1.129920   -9.054889  -28.006989   -0.110212    0.411040    1.626654    0.051387   -0.017960   -0.101360    0.009446   -0.004138    0.017393    0.032442   -0.038376   -0.018383    0.006832   -0.006143    0.004798    0.025737   -0.027444    0.025897    0.004164   -0.004808    0.022392   -0.037319    0.072005   -0.034616   -0.002499   -0.002026    0.052323   -0.012427    0.007286    0.120416    0.011858   -0.008764    0.001252    0.005570   -0.013171   -0.022087    0.008708   -0.052405    0.117705    0.075969   -0.007207   -0.027351    0.012769   -0.067850   -0.027856   -0.006096   -0.008791   -0.054497    0.003901    0.044578    0.026546    0.018023    0.015001   -0.003815    0.003894    0.053611    0.060962   -0.011729   -0.373926   -0.718924   -0.024544    0.019030    0.005121   -0.010418   -0.010261   -0.003985   -0.178779   -0.062521    0.321007    0.021755    0.083068   -0.087394    0.027289    0.019693   -0.007494    0.007741    0.008532   -0.005820   -0.007495   -0.001846   -0.002164   -0.011650    0.013338   -0.010535    0.010803   -0.013327   -0.002883   -0.205595    0.107115    0.137620   -0.095289    0.079480    0.039964   -0.033103   -0.029397    0.015301   -0.045003   -0.044002   -0.120477   -0.000523    0.005676    0.028361    0.021666    0.021903    0.010942    0.124957   -0.082052   -0.177460   -0.019738    0.001672   -0.005544
  6X    -0.059338    0.006319   -0.266676   -0.054299   -0.063239   -0.022915    6.782650   -6.505224    5.388841    0.425144   -1.499040    1.570434   -0.093775    0.038221   -0.110047   -7.282643    5.229438   -5.008593    0.009228    0.003487   -0.013915    0.005144    0.007311   -0.004225   -0.014634    0.016856    0.017667    0.003128   -0.031931    0.003528   -0.014910   -0.003974   -0.015936    0.014678   -0.016761   -0.023823    0.016159   -0.063937    0.010076   -0.014960   -0.000398    0.022805   -0.019620    0.073592    0.021554   -0.003082   -0.005647   -0.006887    0.063426    0.062735   -0.014878    0.058049    0.029730   -0.080247    0.001366    0.000190    0.004102   -0.042199    0.049563   -0.035974   -0.010142    0.006746    0.002762   -0.026231   -0.038383    0.022315   -0.009892   -0.002041   -0.003718    0.043471   -0.059845    0.007919    0.226964    2.959400   -1.640268   -0.008373    0.024528   -0.017768    0.004691    0.004809    0.003220   -0.043263   -0.110428   -0.037737    0.101481    0.100703   -0.035134    0.048109    0.000126    0.047370    0.005966    0.006539   -0.005327    0.000609   -0.003449   -0.009443    0.029425   -0.022785   -0.043428    0.015800   -0.006794    0.003153   -0.017472   -0.009436    0.006670    0.016571   -0.025704   -0.008682    0.029597   -0.018794    0.013970   -0.052895   -0.028307   -0.090891    0.010509    0.003594    0.006560   -0.026415   -0.011566    0.002637   -0.079154   -0.087501    0.342813   -0.038867   -0.008705   -0.001884
  6Y     0.131861    0.176453   -0.131585   -0.035155   -0.009018   -0.030304   -5.315193   16.750055  -11.085944   -0.591792    0.601609   -0.674018    0.191399   -1.326016    0.410261    5.231673  -18.360348   12.460768   -0.000923   -0.001410    0.011129   -0.000669   -0.021413    0.017737    0.017121   -0.007595   -0.022936   -0.006300    0.043429    0.006212    0.031548   -0.030142    0.031073    0.041104    0.009270    0.002384   -0.028977    0.063095   -0.016235    0.012950   -0.041930   -0.010666    0.085430   -0.045712   -0.007348   -0.019672   -0.000360    0.001174    0.031111    0.096097   -0.021337   -0.042527    0.125490   -0.198887    0.020254    0.022726    0.008552   -0.048902   -0.007245   -0.008831   -0.012762    0.012766    0.031165    0.010190   -0.026023    0.040021    0.029931   -0.019078    0.044478   -0.100400   -0.055344   -0.178446    0.565840    2.116809   -1.364711    0.063851   -0.066285   -0.003462   -0.003943    0.005001   -0.003618   -0.041523   -0.027616   -0.023113    0.003578    0.040946   -0.024040    0.043387    0.038280    0.043030    0.030022    0.020737   -0.020969   -0.006277   -0.032060   -0.007203   -0.032029    0.013827    0.039891   -0.003419    0.015474   -0.052180   -0.041858    0.012889    0.038050   -0.056509   -0.031602   -0.013244   -0.057791    0.058209   -0.039111   -0.059736   -0.190945    0.329512    0.007459    0.017342   -0.004982   -0.053239    0.155198   -0.009768    0.069729   -0.061898    0.418742   -0.058842   -0.033661    0.018759
  6Z     0.008781    0.138105   -0.292513   -0.095628   -0.119069   -0.114114    4.478703  -12.136046   15.006599   -0.159020    0.891222   -0.855686    0.916370   -1.548460    1.626425   -5.010855   12.460269  -15.981796    0.013949    0.018299   -0.003239   -0.009166   -0.002484   -0.006403    0.036050    0.000262   -0.005001   -0.022769    0.031316    0.017738   -0.009454    0.039421   -0.021342    0.043891   -0.057960    0.003193    0.020484   -0.015117    0.037169    0.016450   -0.010407   -0.019015    0.046797   -0.017200   -0.056624    0.019009   -0.022240   -0.026653    0.023929    0.015770    0.064276    0.029559    0.057953   -0.018844    0.010523   -0.015244   -0.033675    0.011070    0.051751   -0.036342    0.024798    0.003104   -0.046335   -0.011517   -0.067388    0.024429   -0.001471    0.023200   -0.014310    0.039644   -0.036080    0.218353   -0.168053    0.404851   -0.293265   -0.062910    0.050071   -0.004924    0.006607    0.016107   -0.012988   -0.028969    0.022864   -0.034110    0.028103    0.017877    0.013224   -0.069406   -0.113526    0.003267    0.012707    0.021654   -0.011030    0.007002   -0.013618    0.031075   -0.015708    0.040877    0.048104   -0.027301    0.018410    0.036704    0.008401   -0.010302    0.012105    0.028089   -0.014795   -0.034954    0.035333   -0.062004    0.031081   -0.185627    0.177016    0.569016   -0.001082   -0.009618    0.015073    0.051648   -0.258663    0.115541    0.012449    0.065952    0.059855   -0.051412   -0.036131   -0.010064
  7X    -0.047565    0.048093    0.003772    0.042215   -0.022255   -0.013276   -0.020628   -0.021982    0.009393   -0.004602    0.007231   -0.016434   -0.017885   -0.002342    0.051425    0.009227   -0.000924    0.013956   -9.410333    0.913660    0.198280   -0.586449   -0.739255   -0.625114    1.099189    0.837592   -1.476440    0.216219    0.154087    0.043887   -0.101826   -0.104108   -0.023091    0.173460    0.210404   -0.131521   -0.089075   -0.025312   -0.007932   -0.606072    0.056851   -0.030386    0.357893   -0.113831   -0.019657    0.486932   -0.085613    0.127597   -0.056217   -0.085204   -0.018426    0.038231    0.014609    0.013673    1.427679    0.770000    1.699621    0.111339   -0.188408   -0.027353    0.160154   -0.005799    0.179152    0.079578   -0.067561   -0.009468   -0.005029    0.032689    0.042276    0.045608   -0.017738    0.011428    0.049946   -0.026614   -0.095106    0.046960    0.262404    0.151721   -0.018711   -0.091655    1.428776   -0.249666   -0.548180   -1.192709   -0.084835   -0.089182   -0.031149    0.018557    0.016178    0.010594    0.046324    0.098540    0.102697    4.992278   -0.257998   -6.151521   -1.038308   -0.418940   -0.115397   -0.996099   -0.743207    0.005312    4.654870   -0.494335    6.338759   -0.075007    0.090394    0.197544    0.180218    0.519335   -0.202801   -0.238720    0.096979   -0.107577   -0.680007   -0.066528   -0.353562    0.091422   -0.141536   -0.151075   -0.041309    0.348124    0.213402    0.040043   -0.118664   -0.043270
  7Y     0.166535   -0.137576   -0.044452   -0.015779   -0.222575    0.100612    0.043197    0.018527   -0.027523    0.003243    0.044330   -0.004270    0.027583    0.032544   -0.017957    0.003487   -0.001417    0.018300    0.913764   -5.529865    0.572432   -0.606768    0.987020    1.758721    1.229704   -0.074694   -1.019632    0.124628    0.022407   -0.004163    0.190207    0.158306    0.149859    0.241664    0.459167   -0.222423   -0.040231    0.364232   -0.005877   -0.263726    0.996217   -1.667452    0.168333   -0.033007   -0.042062    0.041399   -0.024287    0.010584   -0.068510    0.187000   -0.058019    0.026369    0.059740    0.022933    0.459670   -0.547404    0.492518   -0.320093    0.358514    0.070227   -0.014592   -0.040093   -0.075535   -0.332339    0.301520   -0.046244    0.040795    0.034282    0.081264   -0.003702    0.016916   -0.006566   -0.114946    0.068144    0.174099    0.031951    0.033420    0.076479   -0.322201   -0.559276   -0.633337   -0.282008   -0.004886    1.323402    0.035948    0.103325    0.094969    0.026908    0.042146    0.045891    0.035766   -0.076929    0.089706   -0.347740    3.130259    1.274212   -0.624797   -0.345368    0.131026   -0.195041   -0.090041   -0.102372   -0.436080    3.261248   -1.771841    0.158924   -1.289677    0.112612    0.009791   -1.207830   -0.148908   -0.089251    0.035563   -0.009689    0.105195    0.230378    0.025971   -0.063942   -0.135997   -0.129064    0.279209   -0.594036   -0.375839   -0.222525   -0.030241   -0.212591
  7Z    -0.091922    0.085232   -0.069144    0.039249    0.114908    0.024835    0.159776    0.109234   -0.071832    0.011181   -0.008081    0.029693    0.055672    0.008017   -0.101399   -0.013912    0.011128   -0.003253    0.198496    0.572820  -59.826543   -0.992689    2.976543    1.581419   -2.939319   -1.446545    1.175344    0.015816   -0.018725   -0.476106    0.191395    0.351948    0.074531   -0.490545   -0.875424    0.190488   -0.009807   -0.018078   -0.572116    0.547240   -2.991410    1.906166   -0.436612    0.055758    0.025699    0.981215   -0.143324    0.033517   -0.039398   -0.003187   -0.057123   -0.003326    0.122679    0.040664    2.869378    1.037321    1.135596   -0.599630    0.840472    0.022570    0.295385    0.117132    0.627963    0.339912   -0.412981   -0.014870    0.053713    0.087917    0.112491   -0.030789   -0.038933    0.090141   -0.189264   -0.014009    0.543581    0.174135    0.305622    0.094628    2.065053   -0.097998    3.593614   -1.081058    2.309075    3.955163    0.255786    0.485393    0.263407    0.083966    0.062757    0.072796    0.358558    0.457849    0.075545   -5.804649    1.242348   22.621641    1.674703    0.886418    0.522602   -1.508894   -0.923891    0.402552    6.141047   -1.945044   23.444838   -0.143273    2.176320    0.668587   -0.065186   -2.053713    0.676996    0.110057   -0.077078   -0.220019   -2.303043   -0.727734   -0.931330   -0.139133   -0.310360   -0.156469    0.483590   -1.964137   -1.307994   -0.222878   -0.346238   -0.198868
  8X    -0.149618   -0.038445   -0.085198    0.035462   -0.034016    0.003259    0.062482    0.065919   -0.030680   -0.004899   -0.017062    0.007404    0.014311   -0.017561    0.009447    0.005145   -0.000670   -0.009165   -0.586438   -0.606760   -0.993067   -7.656876    2.264566    2.668649    0.054750    1.457619    0.075561    0.093285    0.030599    0.176323    0.399728    1.296886    0.398422    0.136127    0.183792   -0.150139   -0.628824    0.319152   -0.563840   -0.037822    0.015999   -0.080507    0.218087    0.071058    0.036835    0.367601   -0.110535    0.090898   -0.000787    0.028248   -0.013853    0.124243    0.010817    0.124116   -0.074132   -0.026375   -0.024616    0.469658   -1.887578    0.110505    0.130271   -0.002254    0.388106   -0.044182    0.006436   -0.010493    0.043079    0.005673    0.341233    0.053639    0.001310    0.054270   -0.001411   -0.157948    0.142316    0.074050   -0.006419    0.030031    0.737881   -1.364051    0.473160    0.142785   -0.228740   -0.219405    0.182595   -0.018047    0.040035    0.354242    0.121717    0.142277    0.441505    0.094112    0.202305    4.566751   -5.208854   -1.004687   -0.536436   -0.354968   -0.100921   -0.191010    0.132761   -0.186981    0.195347   -0.012137    0.462492    0.097569   -0.021977    0.345634    3.712484    3.736825   -0.825489   -0.227326   -0.015880   -0.274926   -0.948583   -0.121818   -0.637326   -0.230191    0.008196   -0.246086   -0.670952    0.431978   -0.143025   -0.723591   -0.031568   -0.722873
  8Y     0.028809   -0.134243    0.129010    0.030048   -0.061362    0.005762   -0.081142   -0.178985    0.091666    0.007924   -0.022617   -0.011016   -0.017391    0.007504   -0.004130    0.007312   -0.021415   -0.002482   -0.738855    0.986889    2.976570    2.265380  -56.477636    0.726302    2.245378    3.464755    0.450926    0.306801    0.207429    0.397658    2.667722    1.983867    1.062180    0.555315    0.566200   -0.586844    0.490162    1.028832   -2.910656    0.025187   -0.463537    0.007118    0.501957   -0.122597   -0.098489   -0.465691    0.045257   -0.001551   -0.029042    0.122561    0.045283    0.003043   -0.090174   -0.001614    0.183421    0.061220    0.288043   -2.672499    3.697242   -0.318582   -0.145679   -0.119113   -0.401807   -0.195207    0.064055   -0.313420    0.049803   -0.137020    0.432374    0.034514    0.061399   -0.102406   -0.105367    0.396612   -0.329278   -0.056831    0.072082    0.103721   -2.843190    1.597787   -1.039966   -0.447215    0.580594    0.593605   -0.502647   -0.061133   -0.045236    0.491814    0.091975    0.108047    0.035309   -0.645185    0.011823   -4.904450   21.566007    4.083992   -2.208141   -0.801312   -0.207490   -0.003594   -0.157712   -0.283659   -0.260180    0.233466   -1.751272    0.128261    0.272795    1.777261    3.681250   21.447988   -4.831331   -0.194616    0.127448    0.165914    1.676161    0.993636    0.959685    0.185383    0.078871   -0.200088    2.044352   -1.075988    0.323413   -1.773566    0.813556   -1.299038
  8Z    -0.234059    0.143219   -0.045846   -0.008462    0.021509   -0.005439    0.020022    0.037936   -0.012291    0.011859   -0.005346   -0.016506   -0.004643    0.005937    0.017390   -0.004225    0.017738   -0.006404   -0.625171    1.758776    1.581838    2.668749    0.725798   -8.547237   -0.123119   -0.243471   -0.529032    0.045743   -0.009608    0.019420    0.573480    0.846755   -0.490389   -0.088336   -0.151679    0.340707   -0.330457   -1.629423    1.627585   -0.013248    0.023278    0.244418    0.046485   -0.085984    0.012764    0.182937   -0.030034    0.030712   -0.018687    0.063752   -0.000719   -0.010443    0.005885    0.034208    0.288277    0.122628    0.148840   -0.118902    0.182275   -0.499079    0.089241   -0.054553    0.124503    0.297821   -0.146518    0.187018    0.104037    0.077966    0.108326    0.040499   -0.077586    0.091066   -0.026451   -0.055705   -0.003129    0.048921    0.074484    0.065867    0.865091   -0.970697   -0.356998   -0.070933    0.159449    0.326955    0.069012    0.057995    0.038816    0.161459    0.038057    0.026633    0.177944    0.037578   -0.032949   -1.147369    4.534117    4.251998   -0.060226    0.163704   -0.117439   -0.275660   -0.120835   -0.066293   -0.354417   -0.135875   -1.174278   -0.303063    0.011911   -1.258757   -0.856095   -5.184496    4.520034   -0.044340    0.057877   -0.129345   -0.464455    0.058941   -0.114657   -0.080294   -0.061524   -0.140062   -0.062335   -0.098239   -0.160635   -0.366184   -0.165994   -0.091613
  9X    -0.224382   -0.045036    0.099185    0.089071    0.077752   -0.009353    0.033536   -0.036816    0.046790   -0.044394   -0.023050    0.058000    0.002599    0.022851    0.032451   -0.014640    0.017121    0.036061    1.098879    1.229717   -2.939680    0.054969    2.245403   -0.123276  -48.333008  -23.884521   -0.884956    1.012654    0.710189    2.667018    0.115685    0.215280    0.019191    1.925421    2.602103   -1.146726    0.101203    0.295357   -0.591441    0.042694    0.721786   -0.348316    4.155694   -1.005801    0.159115    0.796874   -0.294371    0.323761    0.012900   -0.085854   -0.037199    0.208070   -0.431753    0.035603   -0.424408   -0.208151    0.011134   -0.120284    0.204637   -0.044146    0.513687   -0.044458    1.008474    0.426897    0.105609   -0.120478    0.023912    0.015141    0.083099    0.526867    0.062807   -0.036406    0.021213   -0.009073   -0.080074   -0.080140    0.072738    0.292783    4.027916    1.217225    1.487889    0.058079   -0.143042   -0.366208   -0.047387   -0.058529   -0.007033    0.080675    0.050213    0.006959    0.345671    0.488097    0.117934   16.514157   10.479299   -2.713968   20.837709    6.888194    3.594824    0.240860    0.527841   -1.546599    0.645014   -0.129560    1.575263   -0.950178   -1.095689    1.037292   -0.085821   -1.001284    0.375128   -1.726321    0.809650   -0.753352   -1.778363   -0.546423   -1.206962    0.009680    0.172890   -0.155041    0.016858    0.062191    0.170779   -0.110121   -0.250679   -0.127516
  9Y    -0.064982    0.065407    0.013029   -0.074463    0.246962   -0.091023   -0.035125   -0.039753    0.030396    0.003354    0.033011    0.001112    0.014307   -0.048898   -0.038354    0.016856   -0.007594    0.000257    0.837423   -0.074675   -1.447070    1.457814    3.465428   -0.243477  -23.878530  -19.881871    0.637241    1.167659   -0.217346    1.701760    0.331649    0.380515    0.105222    2.638135    2.027765   -1.211552    0.164843    0.346484   -0.771635    0.075860    0.556457   -0.229609   -0.275930   -0.689699   -0.031576    0.274306   -0.154207    0.152419   -0.148250   -0.088391    0.254476    0.001717    0.039862    0.051576   -0.207980   -0.156828   -0.043944   -0.247185    0.363875   -0.036231    0.080282   -0.012272    0.112705    0.422150    0.063806   -0.139214    0.011138    0.035620    0.047562   -0.053104   -0.047855    0.035364   -0.000365    0.024435   -0.053005   -0.046576    0.063632    0.204123    1.196614   -0.230156    0.385744    0.009734   -0.040868   -0.170464   -0.064698    0.026446    0.007462    0.047967    0.040001    0.004599    0.126326    0.104872    0.027529   10.448418   10.933129   -2.030829    6.987335    5.566725    1.426910    0.144016    0.383074   -0.801148    0.283238   -0.056426    0.949947   -0.893575   -0.907392    1.052579   -0.141992   -1.667530    0.628648   -0.008015    0.015387    0.006464   -0.609312   -0.117331   -0.309564    0.046895   -0.114303   -0.118663    0.184771   -0.103200    0.081652   -0.222727   -0.126296   -0.151417
  9Z     0.022939   -0.012762   -0.023764   -0.056988   -0.040205    0.085593    0.007541    0.015963    0.006447    0.007431    0.015880   -0.018624    0.005009   -0.019525   -0.018389    0.017669   -0.022937   -0.005004   -1.476421   -1.019632    1.175650    0.075558    0.450758   -0.529026   -0.883418    0.636753   -6.802136    1.677176    0.668957    1.321716    0.002178    0.008692    0.035723   -0.882632   -0.934240   -0.216249   -0.023839   -0.063132    0.007307   -0.024514   -0.403367    0.193653   -0.404306    0.157575   -0.542950    0.383331   -0.188446    0.180875   -0.066087    0.115583    0.016105   -0.014734    0.065141    0.046484    0.019758   -0.058181    0.221556   -0.044585    0.045650    0.044661    0.072628   -0.002826    0.038203   -0.108360   -0.070126    0.037636    0.010469    0.026298    0.038992    0.004229    0.011287    0.050197   -0.016548    0.015105    0.048608   -0.067132    0.168811    0.292324    1.333195    0.330546   -0.120052   -0.124892    0.158744    0.302746   -0.045137    0.076145    0.092186    0.009362    0.004259    0.019115    0.110518    0.091522    0.018972   -2.915380   -2.182243    3.481523    3.734316    1.474427    3.692462   -0.050294    0.226326   -1.091959   -0.119050    0.188798   -1.075167    0.276604    0.528488   -0.241554    0.021520   -0.018860   -0.049009    0.007525   -0.010430   -0.048533   -0.656362   -0.022355   -0.209771    0.103622   -0.177426   -0.215958    0.093114   -0.177926   -0.214341   -0.015010   -0.057089   -0.026246
 10X    -0.113881   -0.083976    0.135472    0.076538   -0.027058   -0.017282    0.005952    0.004989    0.043703   -0.004794   -0.029126    0.000544    0.006705    0.028795    0.006831    0.003131   -0.006301   -0.022766    0.216212    0.124619    0.015825    0.093289    0.306823    0.045741    1.012841    1.167713    1.677176   -6.259456   -1.204163    0.162475    0.016644    0.004190   -0.004358   -0.616473    0.063452   -0.143536    0.014342    0.105831   -0.023244    0.107508    0.283214   -0.071652    0.026236   -0.854433   -1.135952    0.348319   -0.866893    1.308980    0.186451   -0.103746   -0.078541    0.068414   -0.287045   -0.081023    0.666864    1.121931   -1.339565    0.053320    0.005062   -0.015404    0.238892   -0.276566   -0.018908   -0.012762    0.088104   -0.100948    0.022246   -0.095402   -0.104039    0.133444    0.027564   -0.131072    0.039015   -0.014374   -0.105072   -0.410789   -0.138701   -0.469447    0.547607    0.026270    0.244519    0.188951   -0.074685   -0.133289    0.042893   -0.049350   -0.052855    0.041117   -0.011524   -0.039605    0.098323   -0.250303    0.036168   -0.967784   -0.658245   -0.089629    3.335489    0.522093    1.797419    3.346814    0.462924   -2.029839   -0.806485   -0.337315    0.048391    0.020327   -0.319468    0.110141   -0.034334   -0.211174    0.051194   -0.597013    0.433955    0.284419   -0.806771    0.480239   -0.208964   -0.153133    0.353867    0.203895   -0.140580    0.103744    0.173776   -0.033628    0.184470    0.070321
 10Y     0.010144    0.139962   -0.063496   -0.030887    0.109558   -0.007847   -0.023865   -0.036461   -0.044441    0.021626   -0.005286    0.004719   -0.016404   -0.030332   -0.006150   -0.031929    0.043437    0.031317    0.154093    0.022415   -0.018724    0.030602    0.207447   -0.009608    0.710501   -0.217328    0.668923   -1.204249   -8.695315    1.091827   -0.003945    0.054163   -0.004272    0.346737    0.131708   -1.641203    0.085414    0.124785   -0.202738    0.146295    0.363225   -0.091612   -0.996436    0.276010    1.333018   -0.664543    0.032416   -0.883408   -0.165605    0.026892    0.091771   -0.151709    0.360551    0.094843    1.438618    0.427595   -1.214245    0.006275    0.032808   -0.016284   -0.226246    0.120793    0.046676    0.143439   -0.009352   -0.047063   -0.042782    0.112180    0.168861   -0.221564   -0.055910    0.099669    0.022196   -0.008902    0.003276   -0.366706    0.055551    1.492388   -0.034547    0.008275    0.015628    0.195979   -0.087152   -0.087828   -0.148740   -0.001145    0.040786    0.002549    0.028893    0.011830   -0.086988    0.266513   -0.008639   -0.400507   -0.305801    0.138070    0.547356    4.247751    4.732537    0.399945    4.617866   -5.616567   -0.884861   -0.322984   -0.112633   -0.478254   -0.525928    0.343961   -0.032585   -0.174220    0.099880    0.893277   -0.387581    0.010569    0.638118   -0.398187   -0.106952    0.363557   -0.465999   -0.326686    0.008066    0.121049    0.073114    0.048565   -0.203958   -0.083266
 10Z     0.234218   -0.004940   -0.091156    0.031430   -0.079212    0.078635    0.075466    0.004466   -0.088296    0.020329    0.029909   -0.014482   -0.002728    0.010942    0.004803    0.003529    0.006213    0.017730    0.043872   -0.004173   -0.476105    0.176307    0.397660    0.019415    2.666973    1.701345    1.321365    0.162409    1.092140  -56.519080    0.056421    0.002566    0.087322   -0.941503   -1.920436    3.530369   -0.174845   -0.187401    0.617626   -0.332793   -0.894417    0.030397   -2.019842    2.168940    1.729687    2.190909   -2.031753    1.843746   -0.038029    0.075811   -0.096308   -0.417416    0.917640   -0.033406   -2.490559   -1.984221    1.036607   -0.104174    0.066204    0.054508    0.048424   -0.021467   -0.580777   -0.554949   -0.145597    0.106113   -0.031470    0.225603    0.587223   -0.394795    0.023076    0.040602   -0.087951    0.004994    0.111515   -1.392611    1.982375    3.670872    0.960695    0.032749    0.161707   -0.363778    0.015567    0.086076   -0.550965    0.055626    0.210304   -0.082795   -0.047257    0.059360    0.221849   -0.441781   -0.011432   -1.667582   -0.998174    0.483303    1.658427    4.581767   21.384902   -1.638095   -5.522288   21.501809    1.553375    0.772517    0.485454    1.627671    1.623350   -1.019845    0.011380   -0.138348   -0.219035    1.792044   -1.006236    0.646587   -1.862309    1.055783    0.678555    1.301533   -1.511934   -1.095059    0.333340   -0.052070   -0.137283   -0.021412    0.144461   -0.204327
 11X    -1.450805   -0.633693   -0.023978   -0.006661   -0.003304   -0.000027   -0.014942    0.039074   -0.096492    0.029160   -0.004251    0.021250    0.009472    0.022097    0.025735   -0.014912    0.031548   -0.009460   -0.101824    0.190216    0.191402    0.399516    2.667980    0.573638    0.115684    0.331663    0.002159    0.016644   -0.003946    0.056422  -39.823241   -1.793415  -25.158902   -0.087959   -0.063141    0.208119    0.028971    0.341442    2.227996    0.038860    0.093953    0.184963    0.079682   -0.013487    0.051219    0.166231   -0.351372   -0.013835    0.007710    0.007315   -0.006911    0.121764   -0.079210    0.188157    0.117530    0.000368    0.030039    4.361516   -1.085190    1.150753   -0.016107   -0.210588    0.265161    0.626061   -0.162482    0.174813   -0.055006   -0.393618    1.947059    0.252471    0.250106   -0.064002    0.321506   -0.113354    0.591738   -0.019676    0.078934    0.211321   -0.420726   -0.032854   -0.186010    0.242401   -0.295147   -0.118887    0.776598    0.111917    0.304690    3.744464    0.942124    1.314684    0.841383   -2.990548    0.614769    0.595244   -1.342224   -0.096169   -0.094058   -0.037027   -0.084922   -0.110470    0.047768   -0.102307   -0.174468    0.041686   -0.048807   -0.231157    0.016980   -1.023375   16.233239    7.038868    9.479526   -0.167344    0.008868   -0.110466    0.411943    1.462065   -0.197187   -0.456373   -0.124023   -0.932637   -1.866382    1.214358   -0.612374   15.574061   -5.206457    9.071134
 11Y    -0.215465   -0.004236    0.009131    0.008299   -0.008622   -0.000390   -0.012815   -0.010646   -0.017365   -0.035808    0.023948    0.014913    0.036197   -0.054527   -0.027448   -0.003974   -0.030144    0.039430   -0.104096    0.158305    0.351964    1.296950    1.984553    0.846771    0.215281    0.380533    0.008700    0.004188    0.054160    0.002566   -1.793435  -12.543278   -1.198418   -0.040122   -0.036952    0.032004    0.096260   -0.544788    0.264375   -0.021489    0.053903    0.063915    0.033192    0.041204   -0.077659   -0.236514    0.346804    0.006650   -0.011249    0.021182    0.011169   -0.014111    0.055676   -0.085932   -0.029064    0.044935    0.064706   -0.870605   -0.475407   -0.230552    0.039564    0.152880   -0.349718    0.180762   -0.062794    0.021127   -0.175657   -0.541201   -0.351049    0.106243    0.044737   -0.074542    0.055826    0.052848    0.018786    0.025582   -0.053424   -0.060700   -0.018893    0.250547   -0.021645   -0.087011   -0.000099    0.061015   -0.166687   -0.067639    0.000752    1.191604   -0.360483    0.383697   -1.536605    1.770709   -0.811628    0.329615   -1.308992   -0.345898   -0.174755   -0.120484   -0.017184    0.157295   -0.122044    0.019780    0.029346   -0.118270   -0.300991   -0.018523    0.021108   -0.234253    7.234724    6.813496    5.112752   -0.055457   -0.111385    0.272824   -0.126708   -1.115945    0.381140    0.122896    0.110702    0.118614    0.225765   -0.025324    0.034249   -5.640546    5.334453   -3.935659
 11Z    -0.687725   -0.199467    0.024782   -0.004725   -0.014720    0.013204   -0.033854    0.005336   -0.003347    0.007399    0.006620   -0.018893   -0.009390    0.023799    0.025906   -0.015938    0.031073   -0.021345   -0.023088    0.149861    0.074533    0.398312    1.062633   -0.490324    0.019210    0.105228    0.035722   -0.004359   -0.004273    0.087327  -25.154821   -1.198220  -23.757318   -0.133413   -0.175402    0.367648    1.538988    0.670270    3.881571    0.004708    0.375979    0.331845    0.053359   -0.091580    0.076371    0.028072   -0.078906    0.030524    0.005675    0.020228   -0.005923    0.160623   -0.370737    0.411492    0.066337    0.085818    0.063060    1.497836   -0.310880   -0.319833    0.018193   -0.138694    0.076854    0.595280   -0.179694    0.321311    1.434086   -0.785219    3.765212    0.108872    0.050236   -0.010543    0.175594   -0.032644    0.146743   -0.077095    0.223647    0.422631   -0.187848    0.008370   -0.098117    0.112762   -0.048079   -0.021771    0.638953    0.210195    0.276308    1.757606    0.400253   -0.161774    0.424034   -0.965797   -0.501725    0.226270   -0.695557    0.003593   -0.007313    0.162647   -0.211272   -0.010169   -0.158366   -0.212906   -0.072958   -0.272263   -0.099157   -0.272155   -0.046343   -1.779378    9.631682    5.099240    9.740433   -0.072815    0.264669   -0.106117    0.134216    0.620512   -0.027754   -0.661218   -0.201603   -1.651208   -0.806357    0.329615   -0.181542    9.197177   -3.937787    9.503178
 12X    -0.976222    1.092565    0.207148    0.009828   -0.487510    0.339606    0.046568    0.110246    0.006603    0.029819    0.031148    0.021100    0.006891    0.038196    0.004160    0.014686    0.041094    0.043893    0.173450    0.241662   -0.490570    0.136124    0.555349   -0.088347    1.925619    2.638086   -0.882607   -0.616479    0.346708   -0.941597   -0.087962   -0.040120   -0.133432  -18.262531  -13.067432   11.458545   -0.248764    0.262274   -1.176832   -0.228561    1.309236   -0.286174   -0.400059   -0.710599    0.368636    0.016758    0.061265   -0.032451    0.077202    0.443622   -0.382245    0.053081   -0.190316   -0.035163    0.155569    0.205354   -0.107682    0.091532   -0.019268   -0.123934    0.045653   -0.006006    0.186435    3.329309    0.234139   -1.125835    0.038485   -0.021322   -0.018400    0.014777   -0.249074    0.058017   -0.002000   -0.269691   -0.185615   -0.001495   -0.005773   -0.085224    0.301661    0.096043    0.129476   -0.078116    0.168807   -0.023256    0.056396   -0.009291   -0.057838    0.395750   -0.058283   -0.060540    0.061763    0.030593    0.038638   -1.021451   -0.854986    0.216948    3.267388    1.722603   -1.251941   -0.031917   -0.143995    0.306466    0.023673   -0.752874    0.423795   12.512395    7.188606   -6.812109   -0.073551   -0.143602    0.639377   -0.280444    0.206952   -0.223246   -0.207743   -0.077133   -0.217752   -0.028220    0.134848    0.051341   -0.110126   -0.001306    0.192796   -0.128736   -0.050812    0.049809
 12Y    -0.258578    0.496123   -0.101740   -0.006877    0.297384   -0.226448    0.071624    0.041115   -0.030948    0.007047    0.016286   -0.062104    0.016633   -0.053875   -0.004804   -0.016761    0.009281   -0.057963    0.210405    0.459135   -0.875416    0.183778    0.566223   -0.151687    2.602428    2.027426   -0.934420    0.063542    0.131912   -1.920501   -0.063141   -0.036950   -0.175413  -13.067838  -33.608617   21.304350    0.535810   -0.069420   -1.989925    1.278325    4.001552   -1.062829   -2.193015    2.950825   -1.073175   -0.029995    0.097913   -0.172638   -0.003926   -0.279880    0.212171   -0.288533    0.457960    0.028442    0.625342    0.639651   -0.208858    0.131492    0.032056   -0.148639   -0.246742    0.087028   -0.394074    1.429767   -0.932296   -0.218826   -0.021222    0.032011   -0.051135   -0.261492   -0.201387    0.162845    0.054145   -0.082481   -0.046204    0.039573   -0.077825   -0.172284    0.320860    0.047496    0.058413   -0.157560    0.488647    0.116330    0.029719    0.099905    0.016035    0.071156   -0.032477    0.011579   -0.001331    0.064948   -0.077950   -1.363233   -0.913875    0.396397    1.979463   18.009217  -10.135884   -0.240815   -0.252621    0.922595   -0.155501   -1.945055    0.782687    7.094237    8.665543   -5.204200   -0.161299   -0.193863    0.847232    1.830485   -0.475341    0.368109   -0.072122   -0.128830    0.185445    0.028026   -0.216748    0.101042   -0.009858   -0.203329   -0.108932    0.015982   -0.014766    0.093324
 12Z     0.350890   -0.434605    0.025547   -0.049458    0.241548   -0.175712    0.042606   -0.048387    0.039964   -0.005299   -0.085843   -0.015376   -0.010660   -0.038182    0.022407   -0.023825    0.002392    0.003206   -0.131523   -0.222417    0.190500   -0.150125   -0.586856    0.340688   -1.147162   -1.211389   -0.216214   -0.143547   -1.641374    3.531082    0.208110    0.031984    0.367652   11.457735   21.301350  -21.282115   -1.211292   -1.114023    3.413660   -0.358343   -1.289502   -0.319464    0.640007   -0.962091   -0.456322    0.244493   -0.220435    0.314023   -0.024263   -0.194228    0.185794    0.086158   -0.080335    0.042736   -0.434213   -0.414969    0.301540   -0.351474    0.154936    0.330816    0.106765   -0.061800    0.094029   -1.366479    0.028224   -0.503287    0.008378   -0.002964    0.079281    0.094919    0.134970   -0.102566   -0.053905    0.148972    0.030784   -0.096122    0.179473    0.350019   -0.105118   -0.071981   -0.015684   -0.031074   -0.136494    0.020678   -0.101297   -0.015079    0.056071   -0.059506    0.036964    0.036242    0.036647   -0.084118    0.070493    0.605903    0.647038   -0.135543   -1.331733  -10.189207    9.748915    0.194691    0.338923   -1.600485    0.234439    0.769811   -0.233718   -6.815342   -5.323847    7.800370    0.308146    0.106535   -1.642446   -0.656113    0.180368   -0.071154   -0.145495    0.171526   -0.091241    0.100053   -0.054224   -0.224672    0.249928   -0.057263   -0.078479   -0.166499    0.066599   -0.232022
 13X    -0.709002    0.616573    0.082086    0.005724    0.002451   -0.020799    0.140776    0.104133    0.045201   -0.060619    0.016271    0.007102   -0.002351   -0.010130   -0.037330    0.016166   -0.028996    0.020487   -0.089075   -0.040217   -0.009805   -0.628830    0.490499   -0.330403    0.101211    0.164854   -0.023839    0.014343    0.085415   -0.174868    0.028815    0.096229    1.538855   -0.248844    0.535786   -1.211187   -7.661793   -0.751000    1.015289   -0.635690   -0.179003   -0.176783   -0.089713    0.104542   -0.000633    0.035510   -0.000581    0.008815    0.015771    0.016953   -0.049029    0.056801    0.011706   -0.001340    0.052051    0.004407   -0.027714    1.072526   -0.790259   -1.494419    0.005459   -0.031450    0.048931    1.022621   -0.590816    1.950055    0.141806   -0.009122    0.205288    0.016613   -0.192176    0.077434   -0.027756   -0.241074    0.008449    0.085263    0.019327   -0.009750   -0.067313    0.073289   -0.014961    0.108765   -0.227166   -0.117026    0.307013    0.069389    0.049365    0.382130    0.061310    0.044216    0.061413   -0.079668    0.092184    0.147221   -0.425980   -0.156435   -0.052165   -0.476202    0.244305   -0.038531   -0.048301    0.032064   -0.020409    0.105753    0.201701    3.944774    0.260812    4.113893    4.282519    0.482168   -5.138516    0.097995    0.082379   -0.084251    0.003092    0.103554   -0.043692   -0.246782   -0.090906   -0.067918   -0.942473    0.622765   -0.220798   -0.625031    0.082483   -0.374221
 13Y     0.192076   -0.106549    0.069292   -0.006338    0.015361    0.012174    0.094903    0.033577   -0.107044    0.036283   -0.136366    0.018022   -0.008459    0.012766    0.072032   -0.063952    0.063138   -0.015124   -0.025300    0.364228   -0.018089    0.319160    1.029086   -1.629363    0.295367    0.346497   -0.063142    0.105829    0.124785   -0.187428    0.341385   -0.544764    0.670190    0.262228   -0.069432   -1.113916   -0.750981   -5.573682    0.382694    0.120192    1.136694    1.763083   -0.008704    0.109144   -0.082607   -0.010961    0.039790   -0.017614   -0.003816    0.064035    0.014294   -0.018965    0.034865   -0.011043    0.283349    0.262257    0.024280   -0.875190   -0.265965    0.839075   -0.034674    0.036870   -0.082113   -0.464730   -0.715853   -0.589029   -0.010077   -0.046853    0.083937    0.024177    0.034680   -0.025665   -0.099361    0.035289    0.036667    0.008234    0.038883    0.010544   -0.207853    0.138843   -0.137139   -0.209543    0.396741    0.217996   -0.122037   -0.008926    0.020927   -0.014807   -0.014905    0.003474   -0.037964   -0.107787   -0.076764    0.098128   -1.219005    0.082450   -0.342116   -0.566564    0.329141   -0.199615   -0.157612    0.080687   -0.089490   -1.283031   -0.030960    0.269812    3.381548    1.644291    0.467120    3.347984   -2.235743    0.064352   -0.138998    0.094992    0.210848    0.030531    0.151727    0.088221    0.036031   -0.004436    0.448181   -0.356282   -0.136553   -0.124913    0.198950   -0.058198
 13Z    -1.183677    0.902736    0.334064    0.069068   -0.016384   -0.009913   -0.015529   -0.029801    0.082521   -0.029665    0.029480    0.067964    0.004430   -0.050762   -0.034625    0.010078   -0.016234    0.037168   -0.007935   -0.005864   -0.572119   -0.563543   -2.910575    1.627056   -0.591430   -0.771622    0.007309   -0.023248   -0.202722    0.617641    2.227772    0.263888    3.880721   -1.176420   -1.989583    3.412919    1.015677    0.382948  -59.056299    0.196163    3.141097    1.821575    0.157327   -0.566586    0.091934    0.097994   -0.036273    0.039293   -0.033030   -0.004587    0.032102   -0.013432   -0.115821    0.037369    0.281890    0.394108   -0.048594   -2.994385    1.387682    1.536946    0.049902   -0.084823    0.111047    3.014056   -0.968154    1.766337    0.166108   -0.137515    0.677650    0.124695   -0.280921    0.076051   -0.004138    0.098183   -0.331243   -0.044286    0.051633    0.083517    0.235968   -0.316500    0.099647   -0.428836    0.854827    0.168118   -0.381455    0.004415   -0.084271    0.883383    0.147199    0.032204    0.399788   -0.409580    0.079860   -0.200834    2.021993    0.608157    0.546045    1.957003   -1.025679   -0.104455   -0.061211   -0.219025   -0.005548   -2.120483    0.845502    4.017485    1.689401   20.875921   -4.927722   -2.325858   23.395695   -0.151975    0.332281   -0.146275   -0.263699    0.298440   -0.156046    0.083326    0.052327   -0.243431    1.629375   -1.175676    0.587265   -2.065289    0.587888   -1.106034
 14X    -0.616637    0.503823    0.123044    0.075924   -0.039071   -0.013351    0.042806    0.101081    0.056938    0.021769    0.018798   -0.000072    0.028534    0.018132   -0.002595   -0.014957    0.012946    0.016423   -0.606068   -0.263739    0.547109   -0.037821    0.025188   -0.013249    0.042702    0.075865   -0.024513    0.107506    0.146292   -0.332816    0.038863   -0.021491    0.004704   -0.228613    1.278205   -0.358330   -0.635689    0.120210    0.195972   -6.201732    1.191483    1.554372   -0.086616    0.141861   -0.064410    0.200513   -0.023227    0.002680   -0.035963    0.000152    0.002602   -0.000749    0.005129   -0.003603    1.022951    2.078425   -0.333950    0.088189   -0.118577   -0.063690    0.033517   -0.015064   -0.009560    0.924427   -2.132141   -0.210316    0.033738    0.023802    0.000166    0.033169   -0.253576    0.063248    0.071837   -0.236129   -0.303812    0.037937    0.255749    0.091922    0.070216    0.024866    0.050571   -0.164703   -1.424537   -0.400982   -0.106199   -0.131906   -0.107004    0.192179   -0.010888   -0.023368    0.082338    0.002156    0.020992    0.049571   -0.097490   -0.098868   -0.009271   -0.343879    0.432834   -0.709814   -0.524067    0.110841    3.067042    1.938939   -0.715186    3.462446   -2.781925   -0.705071   -0.009875    0.050933    0.065905    0.066074    0.054197   -0.007413   -0.207976    0.058004    0.012780    0.080871   -0.072672   -0.061226   -0.053305    0.391901    0.497683   -0.149128   -0.027759    0.002597
 14Y     1.009095   -0.840360   -0.231845   -0.013484   -0.070389    0.059024    0.103207   -0.003055   -0.157909    0.014202   -0.029334    0.005319   -0.017752   -0.032692   -0.001926   -0.000394   -0.041935   -0.010404    0.057251    0.996010   -2.991347    0.015997   -0.463537    0.023293    0.721766    0.556417   -0.403344    0.283194    0.363201   -0.894421    0.093950    0.053896    0.375996    1.308862    4.000929   -1.289071   -0.179271    1.136491    3.141007    1.192454  -57.589039    2.654610   -0.191977    0.599281   -0.167634    0.349787   -0.032081   -0.002907   -0.002370    0.134132   -0.078487    0.006239    0.156392   -0.007257    2.851851    2.607754   -0.613389   -0.679558    0.569495    0.448265   -0.018242    0.040263   -0.091389   -2.657735    2.586137    0.348844    0.028882    0.047511    0.108131   -0.128840    0.339696   -0.055246   -0.256834    0.315452    0.742973    0.157133    0.373446    0.092543   -0.077178    0.028978   -0.333794   -1.373618    4.183649    1.246345    0.237292    0.443017    0.269440   -0.297123    0.026176    0.102769    0.001059   -0.072790    0.001872   -0.582018    0.240198    1.508967   -0.555979   -1.697783    1.585629   -1.379481   -0.971155    0.326831    1.944707   22.895562   -7.360799   -2.964485   20.876753    5.077674    0.498441    0.347649   -1.608393    0.149774   -0.278921    0.107145   -0.058110    0.104068    0.166773   -0.125096   -0.299467   -0.139315    0.514790   -1.660177   -1.772191    0.019611    0.060159   -0.182382
 14Z     0.069743   -0.068169   -0.046727   -0.003487    0.076188   -0.023557   -0.002866   -0.042783   -0.001903    0.007840   -0.022531   -0.027906    0.000628   -0.007932    0.052388    0.022798   -0.010667   -0.018985   -0.030340   -1.667530    1.906845   -0.080501    0.007117    0.244409   -0.348321   -0.229605    0.193653   -0.071655   -0.091612    0.030405    0.184962    0.063914    0.331869   -0.286068   -1.062786   -0.319509   -0.176754    1.763146    1.822072    1.554420    2.654177  -10.516169   -0.034641   -0.125119    0.051537    0.019230   -0.000531    0.015711   -0.014318   -0.062637   -0.014024   -0.004973    0.004281    0.027041   -0.101512   -0.148490   -0.534664   -0.317448    0.187983    0.213893    0.018002   -0.015346    0.042456    0.201724   -0.192717   -0.599225    0.021159    0.016216    0.064126    0.007220    0.022513    0.029958   -0.075799    0.123628    0.001903   -0.000949   -0.063421    0.009017    0.173963   -0.060710    0.325957   -0.292342    0.867877   -0.396363   -0.035034    0.070131    0.018787    0.035195    0.025092    0.039983    0.089151    0.001224    0.033689    0.418221    0.065466   -1.203031    0.322179    0.446389   -0.215913    0.185264    0.153838   -0.086776   -0.737498   -7.479943    5.800119   -0.874007    5.165482    4.440879    0.335425    0.018254   -1.139546   -0.042551    0.042370   -0.036209   -0.203014   -0.021207   -0.172070   -0.035089   -0.025190   -0.004402    0.315165   -0.379065   -0.125419   -0.213124    0.002706   -0.214296
 15X    -0.257883   -1.415011    1.079396   -0.063601    0.058364    0.014435    0.055640   -0.077803   -0.011153    0.001686    0.051451   -0.006932    0.059586    0.021367   -0.012466   -0.019589    0.085386    0.046752    0.357865    0.168313   -0.436594    0.218080    0.501956    0.046476    4.156041   -0.276078   -0.404353    0.026276   -0.996217   -2.020183    0.079680    0.033192    0.053357   -0.400063   -2.192941    0.639893   -0.089711   -0.008706    0.157338   -0.086615   -0.191999   -0.034642  -40.027010   21.751496   -1.144946   -0.306046    0.197184    0.021831    0.077871   -0.071595   -0.058918    0.828428   -2.691662    0.215254    0.097135    0.081572   -0.224508   -0.025123    0.075759   -0.028453    0.772240   -0.468907    2.782570   -0.367732    0.327090   -0.075287    0.116278   -0.197031    0.280877    3.502607    0.720293   -0.778650   -0.047925    0.045303   -0.352536    0.196939   -0.487457   -0.344410    0.789848    0.202833    0.528597    0.054088   -0.031840   -0.107753   -0.226543   -0.246895    0.003391    0.306556    0.252327   -0.138710    0.014846   -0.165145    0.268301   -1.899931   -1.382092    0.185575   12.442235   -9.504033   -3.505328    0.093099   -0.217879    1.179440   -0.132399   -0.036462    0.354795    1.048526    0.467262   -0.564386   -0.059356   -0.318226   -0.002162   18.650027   -5.433422    4.203676    0.138177   -0.135920   -1.485341   -0.000068    1.428491   -0.366949    0.095809   -0.000556    0.229782   -0.169970    0.078236   -0.187077
 15Y    -0.248851    0.275187    0.010473    0.062156   -0.073507   -0.038894   -0.020321    0.093591   -0.077124    0.000830    0.004323   -0.020260   -0.021135   -0.019457    0.007293    0.073573   -0.045691   -0.017169   -0.113830   -0.033006    0.055762    0.071052   -0.122606   -0.085986   -1.006039   -0.689575    0.157636   -0.854495    0.275873    2.169431   -0.013488    0.041206   -0.091576   -0.710674    2.951051   -0.962157    0.104531    0.109140   -0.566576    0.141843    0.599275   -0.125113   21.747769  -21.947819   -2.225182    0.188182   -0.171647    0.061846   -0.043017    0.025722    0.025309   -2.104678    2.964524   -0.218008   -0.127602   -0.100726    0.156309    0.097814    0.050939   -0.098656   -0.716637   -0.421800   -1.251565    0.411562    0.108447   -0.155597   -0.128690    0.234823   -0.404242   -0.220381   -1.046597    0.155589    0.039174   -0.023180   -0.069978   -0.268398    0.590850    0.429382   -0.213950   -0.081498   -0.180980   -0.000131    0.104540    0.028001    0.217746    0.362027   -0.061439    0.096708    0.053250   -0.109704    0.011569    0.078441   -0.126905    0.450525    0.540886    0.006393   -9.922516   13.314475    3.520802    0.041266    0.319448   -1.234367    0.083074   -0.253625    0.023486   -1.304324   -1.111139    1.199791   -0.121497   -0.048785    0.362369   -5.431468    5.106611   -1.678572   -0.129004    0.098881    0.613695    0.087352   -1.723240    0.463004   -0.148676   -0.213526    0.062134   -0.056924   -0.176090    0.291346
 15Z     0.170630    0.097812    0.037373    0.020413   -0.024406   -0.027310    0.119114    0.061256    0.337079    0.003814   -0.002311   -0.111536   -0.109391   -0.008727    0.120523    0.021568   -0.007303   -0.056705   -0.019659   -0.042063    0.025705    0.036835   -0.098491    0.012763    0.158872   -0.031575   -0.542947   -1.136024    1.333100    1.730163    0.051223   -0.077661    0.076372    0.368605   -1.072911   -0.456378   -0.000631   -0.082593    0.091928   -0.064411   -0.167632    0.051537   -1.143194   -2.224023   -9.122314   -0.025023   -0.001161    0.251213   -0.068233    0.044292   -0.010149   -0.149429    0.327990   -0.496878   -0.270052   -0.188664    0.143929    0.016776    0.031714    0.013170    1.616403   -0.623071    1.846768   -0.101838   -0.152081   -0.020223   -0.011457   -0.055566   -0.016937   -0.809086   -0.051518   -0.696122   -0.154156   -0.098454    0.043980   -0.114996    0.169802    0.336288    0.209395    0.041528    0.307391   -0.105240   -0.002822    0.092403   -0.078065   -0.025050    0.017346   -0.086379   -0.118368    0.046848   -0.004286   -0.310980    0.185573   -0.120371    0.131418   -0.112534   -3.660726    3.709919    4.559561    0.287752    0.277042   -1.155800    0.258331    0.173679   -0.073477    0.112040    0.357253   -0.101823   -0.018216    0.074539   -0.140506    4.521279   -1.786058    4.338082    0.051274    0.125520   -1.209656    0.126466   -0.080507   -0.096201    0.105673    0.048428   -0.162638   -0.005601    0.328707   -0.055859
 16X     0.011307   -0.052062    0.071553   -0.012622    0.028135   -0.021689   -0.034552    0.008739    0.032327   -0.005801    0.001150    0.001853   -0.001503   -0.010138    0.011857   -0.003082   -0.019675    0.019010    0.486907    0.041398    0.981217    0.367578   -0.465672    0.182932    0.796886    0.274285    0.383315    0.348386   -0.664226    2.191090    0.166233   -0.236519    0.028072    0.016756   -0.029995    0.244509    0.035510   -0.010961    0.097997    0.200501    0.349784    0.019248   -0.306050    0.188182   -0.025029  -43.087513   23.053267   -1.361683    0.078612   -0.064286    0.075547    0.114209   -0.644933   -0.321897    4.401328    0.747710    0.864141    0.119843   -0.067417    0.004087    0.512299   -0.852227   -2.800699   -0.034518    0.083175    0.006134    0.071468   -0.310830   -0.579968    0.094492    0.104376   -0.308849    0.057759    0.013582   -0.086455    1.576323   -2.514774   -0.845692    4.095718   -0.921253    1.041556    0.492040   -0.102715   -0.115713    0.345079   -0.056347   -0.164072   -0.109592   -0.248711   -0.084495    0.352713   -2.251396   -0.253274   -1.720618    0.440708   -1.680782   -0.098252   -0.427561   -1.209137   17.356237   -8.076589    6.054160   -1.764855   -0.723576   -0.453617   -0.005815   -0.213654   -0.149126   -0.149155    0.270690   -0.137372    0.359235    0.041745    1.366418   16.090595   -8.918829   -4.872289   -0.746563    1.050184    1.175142   -0.291090    0.112138    0.152884   -0.176435    1.075100    0.466788
 16Y    -0.101502   -0.104498   -0.034028    0.049033   -0.001298    0.059973    0.013723   -0.023304   -0.003924   -0.002215   -0.002511    0.002470    0.000440    0.002636   -0.008765   -0.005647   -0.000358   -0.022243   -0.085612   -0.024286   -0.143329   -0.110535    0.045260   -0.030038   -0.294391   -0.154206   -0.188450   -0.866900    0.032363   -2.032249   -0.351357    0.346791   -0.078895    0.061267    0.097915   -0.220449   -0.000581    0.039790   -0.036275   -0.023232   -0.032083   -0.000527    0.197189   -0.171649   -0.001161   23.047754  -19.469110    0.125530   -0.060885    0.039248   -0.055963   -0.161134    0.576064    0.231948   -0.081053   -0.724132   -0.031734   -0.060524    0.038813    0.004355   -0.696581   -0.186295    1.543169    0.073263    0.055874    0.006538   -0.166621    0.316923    0.759703   -0.058371    0.005295    0.176509   -0.008835    0.004208    0.045973   -2.413704    2.200004    0.964980   -0.957807   -0.461940   -0.181970   -0.018496   -0.041149   -0.024873   -0.416342   -0.002770    0.185299    0.183455    0.345306    0.074320   -1.644438    3.071737    0.430617    0.527578    0.029941    0.338420   -0.028217    0.364279    0.923375   -8.001965    7.376954   -3.375016    0.143258    0.088504    0.050521   -0.105949   -0.110300    0.066508    0.212016   -0.091028    0.119897   -0.184147   -0.103493   -0.862785   -8.887265    9.093312    3.257145    0.836108   -0.952904   -1.302894    0.157709    0.060175   -0.021761    0.291509   -1.574076   -0.709919
 16Z     0.069097    0.141125   -0.131846   -0.029746    0.030124    0.004412    0.003719    0.012139   -0.071664    0.007800   -0.002990    0.024351    0.000300    0.001101    0.001253   -0.006887    0.001174   -0.026659    0.127598    0.010586    0.033527    0.090895   -0.001551    0.030712    0.323778    0.152412    0.180875    1.309056   -0.883484    1.844366   -0.013839    0.006660    0.030526   -0.032449   -0.172647    0.314042    0.008816   -0.017614    0.039294    0.002688   -0.002894    0.015711    0.021835    0.061852    0.251217   -1.360959    0.125967  -11.073883    0.040204   -0.015582   -0.015122   -0.038315    0.377629    0.237187    0.271796    0.035568   -0.502157    0.005833    0.008576    0.028543   -1.504805    1.017491    2.017853   -0.064039   -0.104539    0.040713   -0.043137    0.076714   -0.032047   -0.159831   -0.156038    0.325113   -0.015044   -0.010844    0.046154   -0.611817    0.725205   -0.376715    0.891315   -0.118369   -0.478768    0.066799   -0.032758    0.003339   -0.052010    0.062699    0.010410   -0.035393   -0.028171    0.025723    0.130838   -0.398483   -0.445003   -0.516589   -0.075726   -0.127110   -0.201989   -0.309991   -1.199042    6.358054   -3.539492    5.760647   -0.243447   -0.088571   -0.096510    0.112210    0.139393   -0.163975   -0.010278    0.029377   -0.020166   -0.096373   -0.083765   -1.256306   -5.094404    3.533930    4.937655    0.226705   -0.486580   -0.115281    0.025426    0.021480    0.002510    0.036590   -0.041113   -0.073880
 17X     0.003924   -0.004281    0.047680    3.934409   15.195807  -15.601722   -0.023326    0.087705    0.018322    0.018618   -0.023733   -0.039548   -0.031894    0.032460    0.005585    0.063432    0.031100    0.023938   -0.056213   -0.068508   -0.039401   -0.000787   -0.029051   -0.018688    0.012889   -0.148249   -0.066076    0.186384   -0.165595   -0.037986    0.007705   -0.011249    0.005678    0.077209   -0.003912   -0.024278    0.015774   -0.003816   -0.033034   -0.035955   -0.002370   -0.014324    0.077877   -0.043020   -0.068235    0.078596   -0.060894    0.040208   -4.515682  -14.919832   15.699648    0.020061    0.021434   -0.008360   -0.077011   -0.049431    0.006640    0.004912    0.019160   -0.065721    0.049157   -0.015319    0.007443    0.034916    0.000577   -0.019109   -0.013765    0.011750    0.040905    0.032537    0.008452   -0.000307    0.000391    0.001293    0.002611    0.003163    0.019147    0.074002    0.026192    0.044927    0.011289   -0.084578   -0.022681    0.019031   -0.054820    0.001039    0.014894   -0.010179   -0.005088    0.002466    0.015883   -0.014680    0.005041    0.129090    0.118557    0.008164    0.087771   -0.050910    0.189173    0.068254    0.085617   -0.136195    0.180638    0.084253   -0.013121   -0.088814   -0.076602    0.103503   -0.045125    0.016940    0.032655   -0.143140   -0.030576   -0.062165   -0.132669    0.085940    0.024859    0.093819   -0.086455   -0.178504    0.078223   -0.029211    0.085657    0.012133   -0.000695   -0.042617
 17Y     0.015264    0.009361    0.045840   14.389295   57.606003  -58.931317    0.017414    0.225240    0.057765   -0.010134   -0.175565   -0.107236   -0.071221   -0.082337   -0.013092    0.062786    0.096173    0.015830   -0.085210    0.187042   -0.003214    0.028241    0.122560    0.063764   -0.085921   -0.088280    0.115645   -0.103891    0.026970    0.075778    0.007312    0.021186    0.020223    0.443389   -0.279794   -0.194072    0.016954    0.064035   -0.004587    0.000124    0.134111   -0.062627   -0.071601    0.025716    0.044294   -0.064276    0.039240   -0.015579  -14.920750  -57.303296   59.211732   -0.022199   -0.040914   -0.045126   -0.043750   -0.015519   -0.021521    0.054120   -0.005439   -0.031419   -0.003495    0.015113    0.013030   -0.045016    0.025741    0.002471   -0.014833   -0.018765   -0.021905   -0.019729    0.015560    0.028421    0.030989    0.000500   -0.032593   -0.080023   -0.037541   -0.105262    0.115860    0.077711    0.109683    0.057219    0.034324   -0.149445   -0.018672   -0.054768   -0.078203   -0.000589   -0.019472   -0.017517    0.023790    0.045434    0.018740   -0.058128   -0.031070   -0.296711    0.494154   -0.154023   -0.322326    0.165114    0.038411    0.137623   -0.031547   -0.244135    0.307956   -0.054226   -0.108966    0.006456   -0.053531   -0.150393    0.003010    0.047808   -0.134551   -0.130768   -0.030338   -0.075807   -0.088317    0.047156    0.137529    0.161324   -0.105676    0.082667    0.221050   -0.022233   -0.009990    0.012201
 17Z     0.011400   -0.009463   -0.157339  -15.048441  -59.766101   61.691324    0.001095   -0.193986   -0.060720    0.006610    0.102447    0.049186    0.034820    0.071833   -0.021983   -0.014920   -0.021454    0.064295   -0.018477   -0.058312   -0.057140   -0.013845    0.045284   -0.000722   -0.037205    0.254403    0.016021   -0.078323    0.091674   -0.096348   -0.006909    0.011161   -0.005919   -0.382041    0.212046    0.185709   -0.049032    0.014284    0.032103    0.002629   -0.078466   -0.014039   -0.058922    0.025307   -0.010144    0.075535   -0.055958   -0.015128   15.700576   59.211572  -62.127885    0.058614    0.184180    0.147066    0.043143   -0.066795   -0.054538   -0.112301    0.032464    0.093866   -0.002615    0.012474    0.005162   -0.013079    0.007955    0.038648    0.018099    0.020050    0.112958   -0.005898    0.008113   -0.017902   -0.108534   -0.134456    0.051328    0.096586   -0.056648    0.048908   -0.042790   -0.113673   -0.090204   -0.033366   -0.131149    0.081577    0.003323   -0.016798    0.157575    0.007297    0.009548    0.067198    0.009029    0.027739    0.021612   -0.049312   -0.030303    0.159506   -0.239831    0.219619    0.254779   -0.132515    0.102511    0.149876    0.067377    0.195309    0.083139    0.143548    0.083993   -0.120358    0.137666   -0.099514   -0.026004    0.026562   -0.145520    0.037258   -0.151740   -0.012174   -0.059909   -0.108082   -0.130341   -0.146707    0.229754    0.189637   -0.316518    0.034514   -0.012493   -0.149587
 18X     0.030380   -0.397349    0.431552    0.007232    0.050860   -0.049130   -0.082693   -0.026299    0.023230    0.022347    0.009573   -0.045121    0.001517    0.004744    0.008707    0.058049   -0.042548    0.029500    0.038232    0.026368   -0.003325    0.124244    0.003043   -0.010447    0.208085    0.001719   -0.014736    0.068412   -0.151704   -0.417445    0.121765   -0.014111    0.160642    0.053076   -0.288553    0.086152    0.056802   -0.018965   -0.013432   -0.000749    0.006239   -0.004972    0.828495   -2.104592   -0.149417    0.114215   -0.161144   -0.038311    0.020062   -0.022179    0.058543   -5.417547    3.306255   -1.203455   -0.136760   -0.168702   -0.068770    0.174869    0.004088   -0.003368   -0.607977    0.023763    0.114862   -0.095661    0.146044   -0.070816   -0.538175   -0.614521    1.197315   -0.286515    1.520371   -0.292804    0.087527    0.155852   -0.282377   -0.095480   -1.473773   -0.470169    0.070316   -0.014720    0.034785    0.014177    0.172415    0.103003    0.460304    1.735744   -0.361678   -0.032336    0.057915   -0.033817   -0.059306    0.059394    0.071377   -0.223606   -0.029102    0.004993   -0.662725    0.585998    0.310208   -0.047971    0.520977    0.591033    0.098330   -0.081057   -0.035547    0.085960    0.079162   -0.039926   -0.258327   -0.001637   -0.005851    3.061445   -0.226829   -0.128349   -0.029474    0.054825   -0.000049    3.123261   -2.185491    0.948508   -0.593283   -0.428808   -0.015382    0.239480   -0.073268   -0.415716
 18Y    -0.441614   -1.362754    1.191343    0.019833    0.029188   -0.166413   -0.102819   -0.228517    0.161501   -0.049849    0.058236    0.009616    0.030030    0.065733   -0.052443    0.029725    0.125475    0.057798    0.014609    0.059739    0.122679    0.010817   -0.090174    0.005884   -0.431763    0.039860    0.065144   -0.287019    0.360520    0.917636   -0.079202    0.055667   -0.370757   -0.190292    0.457945   -0.080325    0.011707    0.034860   -0.115821    0.005129    0.156392    0.004281   -2.691578    2.964030    0.328274   -0.644899    0.576031    0.377612    0.021440   -0.040864    0.184112    3.307934  -56.308610    2.571666    0.169889    0.496217    0.208539    0.398577   -0.068661    0.026820    0.000986    0.893506    2.943752   -0.090375    0.432324   -0.172389   -0.458123    0.713323   -2.907295    1.489674    3.688997   -0.828377    0.334395    0.382599   -0.685272   -1.589252    3.765148    1.248806    0.137073    0.060307    0.334981    0.181214    0.378320    0.161890    2.549520    2.996518   -0.808374    0.547016    0.410625   -0.453320    0.058038   -0.455688   -0.009709    0.098389    0.078595   -0.166672    1.321650   -1.128213   -0.645860    0.603911   -1.689085   -1.585193   -0.116354   -0.345646   -0.167407    0.051389   -0.318763    0.154101   -0.074524    0.091588    0.181302    0.034749   21.136315    5.789159    0.274062    0.290500   -1.438003   -2.199914   22.042656   -7.843252   -1.684938   -0.962562   -0.040859   -0.569244    0.158324    1.490846
 18Z     0.273209    0.316482   -0.043918    0.123857    0.176713   -0.124440    0.073695    0.304331    0.011732    0.020463   -0.048581   -0.085217    0.001079   -0.095602    0.117786   -0.080275   -0.198861   -0.018753    0.013675    0.022933    0.040667    0.124105   -0.001614    0.034206    0.035589    0.051583    0.046486   -0.081026    0.094843   -0.033409    0.188149   -0.085929    0.411521   -0.035168    0.028455    0.042736   -0.001340   -0.011039    0.037370   -0.003603   -0.007257    0.027041    0.215022   -0.218031   -0.496902   -0.321889    0.231944    0.237188   -0.008381   -0.045095    0.146889   -1.203502    2.571583  -11.872683   -0.030081    0.086801    0.024134   -0.019510    0.037614   -0.021944    0.008223    1.660601    1.840479   -0.061206   -0.089484    0.031966    0.431239   -1.708306    2.087380   -0.349500   -0.823449   -0.522389   -0.174025   -0.232599    0.063366   -0.366315    0.949619   -0.394115    0.226949    0.062604    0.314315   -0.045352   -0.089325   -0.023556   -0.432523   -0.554366   -0.529152   -0.335621   -0.248231    0.182644   -0.066223    0.003802    0.285779   -0.198381   -0.023342   -0.188874    0.071120   -0.095597   -0.063027    0.317039   -0.400363   -0.110840   -0.029397   -0.042341    0.002496   -0.012225    0.039756   -0.005887   -0.196731   -0.005841   -0.207814   -0.107969    5.751744    4.819272    0.147703    0.014301   -1.179538    0.947332   -7.726806    6.282803    0.403485    0.195538    0.092642    0.538308    0.150812   -1.258440
 19X     0.063007   -0.027431    0.129656    0.042098    0.017944   -0.012813   -0.124564   -0.124183    0.108370   -0.010730   -0.011074   -0.005333   -0.055447    0.004359    0.075910    0.001364    0.020258    0.010531    1.427178    0.459759    2.869588   -0.074125    0.183416    0.288264   -0.424409   -0.207975    0.019750    0.666715    1.438329   -2.490892    0.117528   -0.029064    0.066334    0.155556    0.625359   -0.434221    0.052047    0.283357    0.281896    1.022702    2.851865   -0.101083    0.097135   -0.127599   -0.270044    4.401368   -0.080842    0.271683   -0.077022   -0.043712    0.043098   -0.136759    0.169903   -0.030081  -48.455712  -22.842277   -1.689059    0.326409   -0.433499   -0.116457    0.327090   -0.171869   -0.488956   -0.299504    0.233911   -0.089756   -0.025667    0.038379    0.206266    0.056590    0.033147   -0.104080    0.149296    0.043007   -0.518992   -0.352499    2.224474    0.939988    0.877108   -0.146277    0.548424    3.461307   -1.431397   -1.588457   -0.435535   -0.320046   -0.118573   -0.050935   -0.075195   -0.041813    0.254374   -0.527997    0.061258    0.471454    0.094730   -1.867848    0.334113    0.216603    1.555186   15.229928   10.109141   -1.352868   22.258081    6.447954    2.704107    0.360624   -1.783255   -0.262927   -0.191503   -0.060180   -0.159747   -0.140065    0.043123    0.301623   -2.043417    1.377772    0.457581    0.952069   -0.533287   -0.726225   -0.130083    1.770184    1.571519   -0.077164    0.290185   -0.040810
 19Y     0.165746   -0.182407   -0.061209    0.038550   -0.085168    0.076124    0.034471    0.008875    0.032081   -0.000183    0.011572   -0.001892    0.012263   -0.000144   -0.007219    0.000190    0.022725   -0.015243    0.769932   -0.547411    1.037725   -0.026375    0.061222    0.122629   -0.208155   -0.156832   -0.058189    1.121870    0.427469   -1.984820    0.000366    0.044936    0.085813    0.205354    0.639679   -0.414982    0.004407    0.262251    0.394109    2.078446    2.608257   -0.148547    0.081574   -0.100730   -0.188667    0.747835   -0.724053    0.035482   -0.049424   -0.015619   -0.066669   -0.168685    0.496228    0.086805  -22.836789  -19.271329    0.200197   -0.112286    0.025701    0.079579    0.088609   -0.034355   -0.042627   -0.270945    0.433714   -0.007666   -0.052274    0.138586    0.506368    0.013313    0.096110   -0.020931   -0.067871   -0.040458    0.077690    0.825978    2.756201    1.386623    0.165186   -0.059563    0.117590   -0.142589   -0.878513   -0.041955   -0.319402   -0.020448    0.179925   -0.049852    0.027690    0.060327   -0.021505   -0.103956    0.066502    0.153922    0.165785   -0.621867    0.170203    0.213495    1.295136   10.267998   11.471803   -1.005409    6.183298    5.077812    0.973066    0.179045   -1.930724   -0.344562    0.120719   -0.144073   -0.272652   -0.079249   -0.196399   -0.025957   -0.352308    0.361225    0.040727    1.045308   -1.037851   -1.170010    0.213812    0.240157   -0.017831    0.069496   -0.061460   -0.335597
 19Z     0.047927   -0.010252   -0.066657   -0.029115    0.049524   -0.002186    0.057919    0.055964   -0.005970    0.007762    0.000135    0.009530    0.034911    0.014287   -0.027357    0.004103    0.008549   -0.033681    1.699575    0.492516    1.135906   -0.024618    0.288043    0.148838    0.011137   -0.043941    0.221562   -1.339562   -1.214245    1.036799    0.030040    0.064705    0.063060   -0.107684   -0.208860    0.301553   -0.027717    0.024275   -0.048602   -0.333956   -0.613194   -0.534657   -0.224507    0.156310    0.143925    0.864020   -0.031726   -0.502145    0.006633   -0.021464   -0.054623   -0.068769    0.208552    0.024137   -1.687844    0.199913   -5.932952   -0.104218    0.123177    0.017008   -0.008738    0.028222   -0.063475   -0.053585   -0.025464    0.013047   -0.006837    0.074134    0.139817   -0.069362    0.014737    0.056309   -0.153773   -0.070713    0.121284    0.420219    1.301770   -0.160482    0.281308    0.000976    0.323660   -1.192582    0.277008   -0.285953   -0.087353    0.128530    0.021316   -0.012937    0.021439    0.060838    0.059377    0.005337    0.026145    0.074848   -0.126348   -1.113855    0.109315   -0.091095   -1.034599   -1.614278   -1.212483    3.204173    2.950836    1.066915    3.494050    0.099436    0.296373   -0.041252    0.065146   -0.304067    0.008019    0.225257   -0.212441    0.003794   -0.397328    0.090681   -0.004123    0.213845   -0.480119   -0.260725    0.286606   -0.284901   -0.230998   -0.005459   -0.040759   -0.170476
 20X    -0.036371   -0.225212   -0.648619   -0.026333   -0.044144    0.077206    0.522362    0.463511   -0.088559   -0.038211   -0.108323    0.028760   -0.036982   -0.072531    0.012780   -0.042187   -0.048864    0.011039    0.111331   -0.320097   -0.599660    0.469830   -2.672500   -0.119113   -0.120283   -0.247200   -0.044588    0.053322    0.006275   -0.104176    4.361398   -0.870895    1.497703    0.091522    0.131489   -0.351483    1.072247   -0.875283   -2.994786    0.088182   -0.679575   -0.317442   -0.025125    0.097816    0.016782    0.119844   -0.060523    0.005833    0.004902    0.054066   -0.112227    0.174867    0.398571   -0.019488    0.326417   -0.112271   -0.104205  -46.722348   26.929475   -1.103843    0.034185    0.007224    0.078431   -0.318388    0.111193   -0.140044    0.444686    0.072171    0.930091    0.013807    0.031839    0.096056   -0.094955   -1.227238    1.567851    0.452278   -0.069582   -0.183205    0.161923   -0.237113    0.044896    1.438961   -2.577857   -1.031040    4.265413    0.361664    0.858452    0.717431    0.246445    0.351968    0.388099   -0.476727    0.140296   -0.196342    1.210869    0.365404    0.048207   -0.082898    0.150050   -0.292766    0.131441    0.169168   -0.788154    1.119876    1.063895    0.510009    0.116926    1.538764   17.008467   -8.696761   -4.105420   -0.034664   -0.246874   -0.108082   -0.175925    0.265170   -0.131467   -1.758005   -1.020362   -0.039866   19.456471  -11.272565    4.925968   -1.629121    0.489372   -1.584084
 20Y     0.039316    0.366710    0.594199    0.005087    0.015083   -0.042861   -0.367879   -0.330729    0.046452   -0.030458    0.038156    0.059074    0.017549   -0.027289   -0.067811    0.049565   -0.007236    0.051724   -0.188390    0.358492    0.840483   -1.887741    3.697939    0.182265    0.204622    0.363864    0.045652    0.005061    0.032807    0.066205   -1.085321   -0.475332   -0.310905   -0.019266    0.032055    0.154951   -0.790138   -0.265946    1.388245   -0.118568    0.569530    0.187985    0.075764    0.050941    0.031721   -0.067418    0.038813    0.008576    0.019152   -0.005445    0.032497    0.004085   -0.068666    0.037619   -0.433523    0.025698    0.123173   26.923307  -22.346552    1.214118   -0.013189    0.030689   -0.036962    0.147696   -0.165013    0.071460   -0.119525   -0.036977   -0.174413    0.036696    0.066861   -0.172884   -0.860131    0.943906   -1.983920   -0.062880   -0.028830    0.005178   -0.351260    0.343931   -0.127699   -2.361804    2.248988    1.188412   -0.362866   -0.739077   -0.096791   -0.238431   -0.128026   -0.121584   -0.124658    0.033048   -0.038499    0.299941   -1.720336   -0.556188   -0.184560   -0.162754   -0.088574    0.164720    0.050779   -0.051883    0.926006   -0.980561   -1.211828   -0.169395   -0.129683   -0.812908   -8.766740    8.186535    2.445401   -0.100444   -0.098808    0.041454    0.238429   -0.090783    0.123976    0.271915    0.195295    0.034728  -11.223307   10.121044   -3.403496    0.498984   -0.003121    0.323657
 20Z    -0.257696   -0.184731   -0.598138    0.054994    0.051314   -0.083300    0.395428    0.342009    0.126015   -0.100038   -0.007991   -0.047966   -0.061651   -0.078748   -0.027901   -0.035964   -0.008838   -0.036338   -0.027353    0.070217    0.022571    0.110490   -0.318321   -0.499079   -0.044145   -0.036226    0.044661   -0.015403   -0.016283    0.054508    1.150589   -0.230570   -0.319884   -0.123941   -0.148637    0.330835   -1.494442    0.839099    1.537416   -0.063694    0.448288    0.213893   -0.028452   -0.098653    0.013168    0.004086    0.004355    0.028542   -0.065727   -0.031372    0.093798   -0.003363    0.026827   -0.021944   -0.116466    0.079579    0.017006   -1.103655    1.213611   -8.151745    0.009758   -0.005957    0.020250    0.118533    0.021962    0.210000    0.135381    0.025094    0.110099   -0.000775   -0.073894    0.144692    0.974920   -1.523408    1.094114    0.070219   -0.016116   -0.047485   -0.001993    0.014540    0.037093   -0.907060    1.152225   -0.185303    0.475589    0.077274   -0.605570    0.273606    0.118356    0.079748    0.090305   -0.059588    0.026866    0.032681   -0.081913   -0.098445    0.084036    0.202091   -0.180654    0.043178    0.010840    0.013971    0.273812   -0.571319   -0.198734   -0.233397   -0.149410   -1.232664   -4.189684    2.606565    4.004690    0.065942    0.077515   -0.070415   -0.014809    0.043123   -0.015550   -0.278219   -0.186764    0.008636    5.240607   -3.592611    4.403390   -0.436225   -0.003533   -0.214847
 21X    -0.008220   -0.439408    0.252869   -0.021824   -0.012913    0.003967    0.037380    0.014703    0.023727    0.005893    0.006986    0.017007   -0.001718   -0.001639   -0.006098   -0.010140   -0.012765    0.024804    0.160159   -0.014592    0.295418    0.130271   -0.145688    0.089244    0.513716    0.080281    0.072634    0.238865   -0.226257    0.048418   -0.016108    0.039569    0.018194    0.045650   -0.246770    0.106738    0.005459   -0.034675    0.049903    0.033517   -0.018242    0.018002    0.772368   -0.716707    1.616307    0.512409   -0.696637   -1.504738    0.049160   -0.003492   -0.002618   -0.607978    0.001110    0.008212    0.327108    0.088602   -0.008744    0.034186   -0.013189    0.009758   -5.199848   -0.006464   -0.321828   -0.092793    0.082676   -0.010766   -0.109355   -0.186177   -0.015653   -0.159918    0.658670   -1.560585   -0.022231    0.053192   -0.190154    0.143388   -0.233350   -0.134909    0.400371    0.103676    1.725375    0.057857    0.019462    0.008702    0.022221    0.013119   -0.029786    0.070668    0.106829   -0.033386   -0.701547    0.252685   -0.171295   -0.866664    0.131604   -0.499170   -0.849683    0.627453   -0.002551   -0.861128    0.486151   -0.049320   -0.233134   -0.078441   -0.105319    0.109546    0.119123   -0.117678   -0.031634    0.121000   -0.061447    2.984378    0.101896    2.440744    3.043703    0.010347   -2.092817    0.040079    0.101045    0.257327   -0.016614   -0.018645    0.024289    0.072185   -0.114127   -0.192776
 21Y    -0.264565   -0.421393    0.272373    0.006462   -0.027520   -0.012358    0.031439    0.036652    0.051478   -0.010408   -0.006927    0.004327   -0.006217   -0.003356   -0.008792    0.006747    0.012762    0.003102   -0.005801   -0.040094    0.117150   -0.002242   -0.119119   -0.054550   -0.044453   -0.012275   -0.002830   -0.276556    0.120804   -0.021463   -0.210574    0.152882   -0.138691   -0.005981    0.087031   -0.061826   -0.031450    0.036870   -0.084826   -0.015065    0.040265   -0.015347   -0.468846   -0.421805   -0.623019   -0.852210   -0.186308    1.017436   -0.015320    0.015117    0.012466    0.023761    0.893661    1.660547   -0.171886   -0.034354    0.028224    0.007225    0.030688   -0.005956   -0.006487   -5.137354    0.207253    0.021281    0.089990   -0.106369   -0.055960    0.519738    0.000232    0.382577   -0.226714   -1.212929    0.034281    0.054088   -0.107753   -0.243611    0.419907    0.233624    0.453633   -0.499359    0.715893    0.014433    0.036603    0.022727    0.208747    0.243803   -0.000476    0.259296    0.320840   -0.077887    0.069607    1.000268   -1.756155   -0.130345    0.232382   -0.115247    0.286533   -0.170882    0.159279    0.655274   -0.365205   -0.166603    0.092095    0.040524   -0.009684    0.014465   -0.151340    0.133421    0.200016    0.006921    0.172142    0.116274    2.929062    1.145519   -0.022698    2.901914   -1.341075    0.049550   -1.149662   -0.185516   -0.180125   -0.137167    0.026254    0.087106   -1.111942    0.125904
 21Z     0.424390    1.507959   -0.918464   -0.025463   -0.036544   -0.035700   -0.023402   -0.053927   -0.173785    0.005367    0.021374    0.071055   -0.004731   -0.009912   -0.054520    0.002754    0.031170   -0.046192    0.179147   -0.075524    0.627985    0.388102   -0.401806    0.124504    1.008495    0.112699    0.038202   -0.018942    0.046701   -0.580754    0.265154   -0.349713    0.076852    0.186436   -0.394038    0.094024    0.048930   -0.082111    0.111048   -0.009560   -0.091389    0.042456    2.782057   -1.251175    1.846197   -2.800155    1.542466    2.017183    0.007440    0.013023    0.005161    0.114867    2.943544    1.839813   -0.488975   -0.042619   -0.063464    0.078429   -0.036963    0.020248   -0.322255    0.207163  -66.201927    0.094297   -0.439918    0.132360   -0.007065   -0.017983   -0.584587   -1.495661   -1.798953    3.533030    0.047969   -0.056140    0.457757   -0.543308    0.911661    0.167519    2.450502    0.291063    3.184917   -0.031050    0.047333    0.073454    0.219179    0.377276   -0.088145   -0.470710   -0.662558    0.004932   -0.159904   -3.186261    1.969985   -1.950378    0.482520   -1.104937   -1.619867    1.222628    0.675368    1.856074   -1.173660    0.868782    0.105413    0.062648   -0.201325   -0.058593    0.299138   -0.172740   -0.246615    0.277745   -0.176039    2.187209    1.236226   25.092592   -2.043529   -1.212148   25.791619    0.300310   -2.207544    0.831305   -0.106143   -0.081439   -0.108082   -0.326215    2.027987    0.812311
 22X     9.650652   -8.041195   -1.119652   -0.056945    0.062297    0.019042    0.332839    0.240408    0.093380   -0.034437   -0.107495   -0.051719   -0.028713   -0.018457    0.003910   -0.026222    0.010188   -0.011525    0.079567   -0.332330    0.339924   -0.044175   -0.195205    0.297805    0.426885    0.421832   -0.107866   -0.012766    0.143424   -0.554944    0.626066    0.180753    0.595279    3.328465    1.429294   -1.365946    1.022207   -0.464858    3.013799    0.924141   -2.657500    0.202107   -0.367730    0.411557   -0.101844   -0.034516    0.073258   -0.064038    0.034911   -0.045026   -0.013067   -0.095656   -0.090382   -0.061209   -0.299510   -0.270929   -0.053586   -0.318391    0.147691    0.118525   -0.092787    0.021276    0.094306  -43.622323   19.705345   -4.045439    0.259310    0.148725   -0.314510   -0.370835   -1.486759    0.494663   -0.203320   -0.860223   -1.064715    0.049223   -0.039702   -0.111230    0.086575    0.006879    0.060277    0.137517   -0.501153   -0.220088    0.054351    0.004471   -0.166085    2.677441   -0.004991   -0.294487    0.189694    0.379024    0.083769   -0.235781    0.047493   -0.197385   -0.239981   -1.913222    1.392897    0.107546   -0.020486    0.330804    0.278175    1.714839   -0.425866   26.073050   -7.095228    4.292127    0.455540   -0.025604   -1.689292    0.869637    0.294816   -0.356199   -0.053180   -0.238192    0.010711   -0.086561   -0.040753    0.305954    0.060402    0.014029    0.726184   -1.500363   -1.007911   -0.084770
 22Y    -8.126830    9.789134    1.029702   -0.004222   -0.028269   -0.039651   -0.055254   -0.172530   -0.015666   -0.010534   -0.047941   -0.053143   -0.003334    0.054883    0.044620   -0.038385   -0.026026   -0.067377   -0.067553    0.301509   -0.412998    0.006438    0.064057   -0.146513    0.105931    0.063820   -0.069951    0.088091   -0.009353   -0.145600   -0.162483   -0.062793   -0.179698    0.234034   -0.932330    0.028237   -0.590749   -0.715855   -0.968494   -2.132189    2.586588   -0.192679    0.327139    0.108454   -0.152093    0.083172    0.055868   -0.104545    0.000576    0.025738    0.007962    0.146032    0.432372   -0.089490    0.233917    0.433696   -0.025467    0.111201   -0.165012    0.021964    0.082669    0.089991   -0.439968   19.700747  -17.425588    0.336191   -0.064556   -0.006613    0.027773   -0.303777    1.897798   -0.766440   -0.380707    0.570015    1.302979   -0.006883    0.099160    0.018830   -0.008323    0.045868   -0.100659   -0.205017    0.500602    0.273676   -0.087037   -0.059475    0.101832   -0.668360   -0.475052    0.063850    0.052029   -0.095099   -0.093513   -0.090795   -0.187473    0.308159   -0.349220    0.175573    0.159318   -0.182839   -0.261299    0.141296   -0.063866   -1.858635    0.479759   -6.970491    5.728725   -1.383115   -0.132896    0.121952    0.550605   -0.860920   -0.933807    0.858184   -0.115953   -0.053476    0.290521    0.077289   -0.208034    0.048028    0.165020    0.192531   -0.719027    0.268888    0.386322    0.072600
 22Z    -1.457613    1.343456    1.969993   -0.003624   -0.022027    0.004033   -0.176596   -0.144107    0.002021    0.055975   -0.039396   -0.035099    0.026046    0.049127    0.026595    0.022311    0.040018    0.024428   -0.009471   -0.046237   -0.014870   -0.010490   -0.313434    0.187017   -0.120955   -0.139398    0.037635   -0.100946   -0.047066    0.106127    0.174811    0.021119    0.321336   -1.125720   -0.218803   -0.503323    1.950050   -0.589032    1.766680   -0.210333    0.348590   -0.599225   -0.075297   -0.155608   -0.020221    0.006132    0.006536    0.040715   -0.019107    0.002473    0.038646   -0.070815   -0.172404    0.031968   -0.089757   -0.007674    0.013048   -0.140016    0.071455    0.209977   -0.010766   -0.106364    0.132376   -4.042993    0.336738   -5.940542    0.017703   -0.036532    0.039092    0.186339   -0.854459   -0.180581   -0.371079    0.865845    0.594153   -0.084575    0.000609    0.064155    0.046043   -0.075153    0.078110   -0.081192    0.076821    0.135585   -0.205891   -0.094299    0.095778    0.049816   -0.019734   -0.370245    0.080731   -0.055379    0.013766    0.020713    0.359325   -0.062949    0.323963    0.313084   -0.138008    0.087893    0.033031   -0.142971    0.101789   -0.100324   -0.037417    4.640127   -1.541202    4.392321    0.118955    0.208038   -1.266085    0.177055    0.438177   -0.146453   -0.032533    0.058888   -0.118077    0.199368    0.164041   -0.081389    0.386680   -0.048221   -0.541088   -0.232731    0.089483   -0.127011
 23X    -0.855945   -0.340418   -0.143565    0.012179   -0.001257   -0.008892   -0.154453   -0.161764   -0.046340    0.008540   -0.018276    0.014987   -0.001279    0.010457    0.018020   -0.009893    0.029931   -0.001460   -0.005029    0.040795    0.053712    0.043087    0.049815    0.104041    0.023912    0.011138    0.010467    0.022246   -0.042781   -0.031469   -0.055272   -0.175652    1.433962    0.038486   -0.021297    0.008427    0.141806   -0.010076    0.166124    0.033737    0.028883    0.021157    0.116295   -0.128703   -0.011458    0.071470   -0.166630   -0.043138   -0.013758   -0.014830    0.018087   -0.538181   -0.458662    0.431156   -0.025669   -0.052272   -0.006834    0.444715   -0.119524    0.135374   -0.109339   -0.055974   -0.007080    0.259327   -0.064459    0.017393  -12.777289   -1.188428   -2.627881    0.054427    0.080875   -0.067621    0.258860    0.265915   -0.065581   -0.386612   -0.360707   -0.868785   -0.128569   -0.092362   -0.012772    0.089649    0.267424    0.223739    2.004159    1.230270    1.562120    1.064868    0.921343   -1.446355   -0.468296   -0.670509   -0.546781    0.049647   -0.119844   -0.055006   -0.081729    0.069403    0.008175   -0.061076    0.223459    0.098985    0.055319   -0.123545   -0.131828   -0.166784    0.042825   -0.084308   -0.533685   -0.034822   -0.388356    0.061096    0.440371    0.203525    0.203526    0.521417   -0.179796    6.710315    0.298200    8.613154   -1.062369   -0.621264   -0.061273    5.667561    0.511535   -6.306026
 23Y    -0.576968   -0.314822    0.070223    0.000000    0.008217   -0.000220   -0.092474   -0.108069    0.051961    0.019275   -0.013721    0.008487   -0.004467   -0.000226    0.015002   -0.002042   -0.019084    0.023203    0.032690    0.034282    0.087922    0.005665   -0.137031    0.077965    0.015143    0.035619    0.026297   -0.095397    0.112181    0.225627   -0.393687   -0.541205   -0.785129   -0.021248    0.032010   -0.002864   -0.009122   -0.046853   -0.137538    0.023802    0.047511    0.016217   -0.197032    0.234831   -0.055564   -0.310819    0.316930    0.076729    0.011751   -0.018761    0.020047   -0.614537    0.713303   -1.708243    0.038382    0.138590    0.074136    0.072178   -0.036976    0.025092   -0.186185    0.519756   -0.017934    0.148633   -0.006616   -0.036577   -1.188310   -5.757799    0.232359    0.236572    0.333081   -0.220011    0.141417    0.164246   -0.066436   -0.124451    0.096738    1.204904    0.149684    0.133784    0.143017    0.027790    0.108014    0.081654    1.138381   -0.118572    0.671950    1.402057   -0.012281   -1.083961   -0.575003    0.557290    1.472922   -0.201900   -0.023505   -0.212022    0.158762   -0.142716   -0.100233    0.340808   -0.692274   -0.374642   -0.068557   -0.141587   -0.105013   -0.056016    0.008689    0.017242    0.223026    0.314863    0.126845    0.039332   -1.052257    0.348219    0.133864   -1.001386   -0.321034    0.331934    3.293759    0.817741   -0.371721   -0.287327   -0.040452    0.398791    3.269371   -0.647887
 23Z     1.222669    0.618011    0.167233   -0.018341    0.016786   -0.044127   -0.026733    0.078381   -0.026358   -0.011319   -0.016589    0.004432    0.010079   -0.005892   -0.003818   -0.003720    0.044487   -0.014302    0.042279    0.081260    0.112492    0.341208    0.432354    0.108321    0.083096    0.047558    0.038993   -0.104025    0.168844    0.587226    1.947012   -0.350777    3.764588   -0.018449   -0.051235    0.079275    0.205269    0.083924    0.677660    0.000168    0.108129    0.064125    0.280870   -0.404242   -0.016937   -0.579943    0.759701   -0.032041    0.040901   -0.021912    0.112965    1.197154   -2.907415    2.086717    0.206253    0.506362    0.139809    0.930117   -0.174408    0.110093   -0.015654    0.000229   -0.584605   -0.314219    0.027815    0.039092   -2.628210    0.232479  -54.229318   -0.407293   -0.686847    0.142172    0.058538   -0.004168   -0.300149   -0.526603    2.222201    3.398072    0.184440    0.339789    0.041028    0.184710    0.241620    0.145686    2.728609    1.180758    0.661276   -2.648425   -1.403938    1.000464   -1.048166    2.594696    1.773459   -0.230387   -0.368599   -0.180875   -0.107769    0.073603   -0.193270    0.606000   -1.915071   -0.969105   -0.150769   -0.257264   -0.141914    0.057324   -0.036610   -0.251216   -2.039217   -0.716052   -1.133345    0.042670    2.167534    0.756206    0.069352   -2.089037    0.627140    8.056761    0.751389   22.057788   -1.383023   -0.634813    0.060258   -6.233216   -0.733038   19.364813
 24X     1.767813    1.813645   -1.158500   -0.011935    0.047065    0.017963    0.287794    0.391093    0.412992    0.016080   -0.037431   -0.123693   -0.031678   -0.077503    0.003919    0.043498   -0.100385    0.039733    0.045605   -0.003704   -0.030788    0.053637    0.034513    0.040498    0.526893   -0.053092    0.004225    0.133433   -0.221544   -0.394811    0.252474    0.106260    0.108870    0.014779   -0.261504    0.094915    0.016613    0.024179    0.124703    0.033171   -0.128842    0.007225    3.502828   -0.220235   -0.809237    0.094495   -0.058370   -0.159825    0.032538   -0.019723   -0.005895   -0.286489    1.489908   -0.349643    0.056587    0.013312   -0.069359    0.013808    0.036694   -0.000776   -0.159852    0.382607   -1.496118   -0.370841   -0.303696    0.186344    0.054431    0.236560   -0.407299  -23.153251  -15.679083   12.860063   -0.393130    0.040137   -0.746584   -0.117436    0.142040   -0.009482   -0.132223   -0.068965   -0.127982   -0.018093   -0.006618   -0.041166    0.155265    0.245697   -0.141251    1.067231    1.405384   -0.609924    0.076929    0.456820   -0.108376   -0.219468   -0.108504    0.028123   -1.167481    1.388693    0.438338   -0.119632    0.005316    0.308350   -0.024483    0.112405    0.032561   -0.096608    0.213483   -0.181114   -0.155447   -0.061984   -0.189374   18.596403   10.559842   -9.153486    0.070962   -0.053031    0.841044    0.279774   -0.846423    0.425978   -0.023153   -0.103528    0.182336   -0.711839   -0.731487    0.156501
 24Y     1.898732   14.076029   -7.948393    0.012325    0.015919   -0.011350    0.305731    0.444357    0.283665   -0.010938   -0.078075   -0.019757   -0.009475   -0.091776    0.053638   -0.059884   -0.055366   -0.036097   -0.017738    0.016916   -0.038934    0.001311    0.061398   -0.077582    0.062813   -0.047853    0.011289    0.027567   -0.055911    0.023081    0.250101    0.044746    0.050232   -0.249070   -0.201389    0.134964   -0.192165    0.034675   -0.280924   -0.253560    0.339690    0.022504    0.720432   -1.046558   -0.051543    0.104374    0.005294   -0.156040    0.008447    0.015559    0.008125    1.520527    3.689628   -0.823413    0.033149    0.096112    0.014738    0.031842    0.066858   -0.073870    0.658641   -0.226756   -1.799347   -1.486879    1.897650   -0.854546    0.080888    0.333069   -0.686846  -15.678224  -28.936360   18.028313   -0.082468   -0.160480   -1.075799   -0.146163    0.446610    0.127052   -0.095463   -0.059527   -0.180323    0.007859   -0.016443   -0.066920    0.453216    0.540308   -0.236805    1.463074    1.035722   -0.607294    0.103828    0.409316   -0.134321    0.045634    0.004696    0.092648   -0.134650    0.482086   -0.069459   -0.021247   -0.228079   -0.117306    0.028328   -0.190366    0.048195    1.430326   -0.361306    0.196919   -0.050267   -0.099977    0.190782   10.209659   10.694198   -6.174270   -0.052625   -0.103551    0.832605    0.207357   -1.864122    0.749363   -0.246712   -0.220566    0.334145   -0.878630   -0.706381    0.318878
 24Z    -1.365240   -8.427136    7.026898   -0.017850   -0.025510   -0.003844   -0.216372    0.086003    0.255716    0.023664   -0.053662   -0.052529    0.061075   -0.118563    0.061016    0.007912   -0.178456    0.218234    0.011429   -0.006565    0.090150    0.054269   -0.102407    0.091063   -0.036415    0.035364    0.050192   -0.131073    0.099669    0.040607   -0.064006   -0.074543   -0.010541    0.058020    0.162849   -0.102565    0.077432   -0.025663    0.076050    0.063248   -0.055244    0.029959   -0.778853    0.155575   -0.696078   -0.308836    0.176494    0.325093   -0.000318    0.028410   -0.017904   -0.292809   -0.828767   -0.522343   -0.104086   -0.020930    0.056310    0.096050   -0.172875    0.144676   -1.560737   -1.213019    3.533934    0.494733   -0.766328   -0.180551   -0.067623   -0.220005    0.142172   12.858101   18.025614  -18.771818    0.197606   -0.466338    2.036081   -0.037146   -0.078726    0.024251    0.224799    0.026426    0.322319   -0.111278    0.042507    0.286532   -0.258012   -0.232559    0.123214   -0.728294   -0.711541   -0.024362   -0.034155   -0.510265    0.309947   -0.167927    0.072904   -0.253836    0.345290   -0.417515    0.039579    0.303108   -0.096993   -0.097490    0.103407   -0.017169   -0.160886   -0.481163    0.102440    0.037339   -0.115572    0.171756   -0.127770   -8.873495   -6.153862    8.520193    0.030234    0.036962   -1.704055    0.125405    0.687605   -0.159868    0.237612    0.468446   -0.886956    0.377867    0.595615   -0.068128
 25X     1.682017    0.402301    0.172109    0.014111    0.048019    0.039567    9.660077    4.400898    0.346697    2.167691    3.163055    0.179628    0.928707    0.993752   -0.010504    0.226981    0.566111   -0.168571    0.049946   -0.114950   -0.189277   -0.001402   -0.105389   -0.026447    0.021218   -0.000363   -0.016547    0.039018    0.022195   -0.087960    0.321546    0.055818    0.175608   -0.001986    0.054136   -0.053918   -0.027831   -0.099292   -0.004149    0.071840   -0.256846   -0.075805   -0.047939    0.039175   -0.154123    0.057763   -0.008835   -0.015010    0.000386    0.030990   -0.108535    0.087526    0.334422   -0.174016    0.149297   -0.067873   -0.153762   -0.095082   -0.860005    0.974772   -0.022230    0.034287    0.047961   -0.203363   -0.380556   -0.370955    0.258873    0.141429    0.058551   -0.393139   -0.082586    0.197699  -18.195847  -11.473877    1.910552    0.262937   -0.046654   -0.173845    0.016219   -0.008380   -0.007379   -0.212745   -0.255722   -1.008189    1.438245    1.478620   -1.152313    0.773881    0.699667    0.587524    0.100622    0.280848    0.078321   -0.035867    0.144271    0.097297   -0.069368   -0.057270    0.155161   -0.243466    0.076928    0.207753   -0.309829    0.530812    0.328973   -0.126910    0.164891    0.156016   -0.201835    0.055259   -0.070366    0.199646   -0.090156    0.102118   -0.030257   -0.129682    0.034878   -1.023821   -0.498124    0.137816    3.464477    1.264809   -1.816680   -0.750105   -0.446137   -0.150650
 25Y     0.245959    2.309176    1.041376    0.080570    0.121699    0.073518    4.386480    9.419100    0.317001    0.369506   -0.067397   -0.080881    1.572532    1.592679   -0.372399    2.959868    2.117410    0.403997   -0.026617    0.068151   -0.013988   -0.157943    0.396629   -0.055699   -0.009068    0.024435    0.015105   -0.014372   -0.008903    0.004993   -0.113363    0.052847   -0.032643   -0.269696   -0.082485    0.148967   -0.241052    0.035276    0.098190   -0.236132    0.315464    0.123637    0.045311   -0.023179   -0.098439    0.013580    0.004208   -0.010835    0.001280    0.000505   -0.134456    0.155857    0.382643   -0.232588    0.042988   -0.040455   -0.070702   -1.227706    0.944204   -1.523527    0.053195    0.054095   -0.056165   -0.860431    0.570210    0.865876    0.265913    0.164243   -0.004162    0.040144   -0.160728   -0.466114  -11.474468  -22.821627    4.919115    0.334145   -0.053525   -0.196463   -0.010885    0.049908   -0.001829   -0.106683   -0.380706    0.722799    1.756510    1.039289   -1.169818    0.634803    0.285252    0.450508    0.033984    0.238970    0.045277    0.053503   -0.248278   -0.043991    0.062267    0.188878   -0.094126   -0.113681    0.107747    0.149867    0.024484   -0.058110    0.130436    1.062742   -0.345577   -0.075111    1.168769   -0.671483   -0.180156   -0.100749   -0.120413    0.178580   -0.017730   -0.128781    0.048526   -1.178502   -0.656455    0.128863    1.179329    5.818894   -4.995431   -0.384639   -0.433810    0.042891
 25Z    -0.136236    0.567644    3.825689    0.063662    0.137531    0.002795    0.030411   -0.110347    7.281988   -0.559328   -0.597454   -0.281031    2.016965    1.807018   -0.719251   -1.640252   -1.364493   -0.293418   -0.095092    0.174069    0.543590    0.142306   -0.329293   -0.003129   -0.080073   -0.053006    0.048607   -0.105067    0.003275    0.111517    0.591762    0.018785    0.146737   -0.185626   -0.046202    0.030790    0.008439    0.036661   -0.331253   -0.303800    0.742976    0.001903   -0.352604   -0.069991    0.044001   -0.086491    0.045962    0.046155    0.002606   -0.032596    0.051320   -0.282364   -0.685336    0.063351   -0.518991    0.077681    0.121270    1.568245   -1.983881    1.093956   -0.190139   -0.107746    0.457798   -1.065023    1.303087    0.594092   -0.065579   -0.066428   -0.300155   -0.746625   -1.076214    2.036096    1.911885    4.921117  -30.496953   -0.255437   -0.008197    0.094712    0.056982   -0.011814    0.083489   -1.303356    1.096806    3.169876   -1.105426   -0.791046   -0.014392    0.957896    0.743659   -0.024317    0.049649    0.164512    0.057995    0.000218    0.138509   -0.210492    0.288830    0.005983   -0.137148    0.354340   -0.006967   -0.145109    1.272620   -1.411163   -0.782119    1.169931   -0.666914    0.310055   -1.473386    0.715314    0.608276    1.202910    0.957795   -0.542898    0.000704   -0.074610   -0.203667    1.103660    0.703439    0.063173   -1.386899   -4.386420   13.412560   -0.856227   -0.481704    0.183543
 26X    -0.085716   -0.016278    0.187171    0.041265    0.041977   -0.074177   -0.112368   -0.186084    0.092405    0.010933   -0.016240   -0.001689    0.007322    0.011593   -0.024539   -0.008377    0.063850   -0.062899    0.046959    0.031953    0.174155    0.074049   -0.056828    0.048921   -0.080144   -0.046573   -0.067134   -0.410793   -0.366700   -1.392794   -0.019680    0.025582   -0.077109   -0.001495    0.039573   -0.096127    0.085260    0.008236   -0.044285    0.037941    0.157151   -0.000944    0.196949   -0.268412   -0.115000    1.576560   -2.413667   -0.611792    0.003170   -0.079904    0.096440   -0.095543   -1.589661   -0.366380   -0.352598    0.825851    0.420232    0.452306   -0.062880    0.070204    0.143381   -0.243612   -0.543326    0.049223   -0.006882   -0.084573   -0.386508   -0.124418   -0.527049   -0.117437   -0.146176   -0.037145    0.262938    0.334144   -0.255446  -15.846505   13.427015   13.323959    0.344845   -0.081479    0.109659    0.075342    0.200064    0.150326    3.044429    0.111878   -1.438630    0.009931   -0.003376   -0.129175    0.169260   -0.477350   -0.045502   -0.161123    0.048766   -0.256653    0.018973    0.140150    0.511371    3.494294   -2.736446   -1.725993   -0.265425   -0.182761   -0.163900   -0.028698   -0.160048    0.055406   -0.224834    0.113386    0.045734    0.092432    0.775929    0.378457   -1.051149    0.770151    0.393791   10.325550   -7.051274   -8.120193   -1.246154   -0.908238   -0.164237   -0.068766    0.098032    0.368458
 26Y    -0.000148   -0.140799    0.104818   -0.023816    0.027411    0.054768   -0.058064    0.024005    0.005509   -0.001422    0.002066   -0.032645   -0.006793   -0.009915    0.019038    0.024529   -0.066291    0.050046    0.262393    0.033421    0.305629   -0.006420    0.072081    0.074484    0.072747    0.063632    0.168817   -0.138609    0.055794    1.982468    0.078932   -0.053422    0.223665   -0.005775   -0.077826    0.179488    0.019327    0.038883    0.051633    0.255735    0.373458   -0.063405   -0.487446    0.590847    0.169813   -2.514959    2.199649    0.725489    0.019169   -0.037559   -0.056586   -1.473835    3.765791    0.949649    2.224639    2.755896    1.301886   -0.069582   -0.028829   -0.016117   -0.233361    0.419888    0.911661   -0.039705    0.099165    0.000608   -0.360775    0.096708    2.222515    0.142023    0.446616   -0.078723   -0.046655   -0.053524   -0.008202   13.428564  -33.660129  -23.227559   -0.424486    0.021598   -0.015676    0.258958   -0.230580   -0.172353   -1.064155   -0.884320    0.261332   -0.143633   -0.054131    0.152345   -0.278290    0.644471    0.192029    0.084891   -0.104082   -0.192987    0.039131   -0.231219   -0.924741   -2.998354   17.488086    9.657688   -1.784111   -0.329444   -0.110873    0.010749   -0.225534   -0.086324   -0.054694   -0.021444   -0.106996    0.047453   -1.942987   -0.697497    1.415115   -0.884253   -0.653231   -6.827945    9.346192    7.377628    0.330760    0.501498    0.215250    0.327919   -0.030867   -0.914345
 26Z     0.182148    0.037999   -0.088300   -0.028557    0.099523   -0.074423    0.076663    0.077208    0.007742    0.012818    0.011312    0.011729    0.006599    0.004637    0.005121   -0.017769   -0.003457   -0.004914    0.151719    0.076477    0.094635    0.030032    0.103724    0.065867    0.292777    0.204113    0.292310   -0.469516    1.492557    3.671608    0.211305   -0.060680    0.422643   -0.085227   -0.172274    0.350017   -0.009749    0.010544    0.083522    0.091927    0.092551    0.009017   -0.344402    0.429371    0.336267   -0.845973    0.964837   -0.376645    0.073995   -0.105138    0.048740   -0.470085    1.249231   -0.393988    0.940218    1.386509   -0.160470   -0.183226    0.005178   -0.047483   -0.134910    0.233626    0.167528   -0.111238    0.018834    0.064155   -0.868887    1.205003    3.398749   -0.009483    0.127059    0.024251   -0.173844   -0.196470    0.094716   13.324769  -23.225240  -25.190167   -0.087914    0.084755    0.033572    0.102162   -0.196430   -0.197421   -2.189797   -0.202564    0.095651   -0.349308   -0.188676    0.275768   -0.231521    0.499147    0.366824   -0.160022   -0.208157   -0.139412   -0.182812   -0.305846   -1.685650   -1.988365    9.768671    9.224240   -0.821003   -0.169551    0.035796    0.145090    0.051677   -0.210286   -0.121260   -0.113513   -0.226415    0.225433   -0.868530   -0.210075    0.544938   -0.592875   -0.179088   -7.845365    7.477970   11.426398    0.750256    0.699233    0.271611    0.567385    0.197653   -1.693740
 27X    -0.028207   -0.025213   -0.046223   -0.017510   -0.147190    0.033852   -0.041392    0.015159   -0.010839    0.006748   -0.001587   -0.009734    0.000802   -0.000618   -0.010419    0.004692   -0.003944    0.006606   -0.018518   -0.322212    2.065235    0.737604   -2.843495    0.865223    4.028011    1.196591    1.333351    0.547574   -0.034552    0.960680   -0.420728   -0.018888   -0.187843    0.301657    0.320849   -0.105102   -0.067309   -0.207858    0.235975    0.070214   -0.077183    0.173965    0.789856   -0.213935    0.209416    4.095688   -0.957622    0.891523    0.026201    0.115819   -0.042793    0.070314    0.137080    0.226954    0.877116    0.165165    0.281300    0.161921   -0.351276   -0.001992    0.400426    0.453662    2.450941    0.086576   -0.008324    0.046042   -0.128570    0.149699    0.184450   -0.132221   -0.095463    0.224808    0.016218   -0.010885    0.056984    0.344836   -0.424468   -0.087902  -40.759557   -1.844449  -22.671598   -0.051934    0.063687    0.206467    0.099534    0.008688    0.025408    0.114823    0.345185    0.042416    0.391502    2.785769    0.517747   15.393914   -5.130043    9.370056   -1.939881   -0.801404   -0.509146   -1.832964    1.108138   -0.911822   -0.356130   -0.029834   -0.973318   -0.199952   -0.063424   -0.047357    0.483134    1.464940   -0.184623   -0.159441    0.103266   -1.224419   16.749914    6.405725    6.997731   -0.176847    0.023508   -0.038315   -0.093880    0.060024   -0.108846    0.625767   -1.309085   -0.234842
 27Y    -0.131892   -0.075183    0.001979   -0.051372   -0.109808    0.082763    0.000628   -0.010873   -0.011450    0.001605   -0.001475   -0.000082    0.010402    0.011193   -0.010262    0.004810    0.005001    0.016109   -0.091676   -0.559290   -0.098355   -1.364104    1.598342   -0.970724    1.216962   -0.230266    0.330528    0.026264    0.008268    0.032753   -0.032846    0.250550    0.008373    0.096038    0.047489   -0.071981    0.073282    0.138844   -0.316520    0.024864    0.028986   -0.060711    0.202849   -0.081499    0.041538   -0.921018   -0.462010   -0.118350    0.044932    0.077609   -0.113676   -0.014720    0.060315    0.062606   -0.146291   -0.059561    0.000972   -0.237115    0.343957    0.014535    0.103691   -0.499375    0.291637    0.006876    0.045868   -0.075153   -0.092352    0.133785    0.339791   -0.068967   -0.059530    0.026440   -0.008380    0.049906   -0.011814   -0.081472    0.021588    0.084755   -1.843413  -12.165031    0.546401    0.019438   -0.030874   -0.003887   -0.029013    0.050735    0.058719    0.219851    0.407259    0.063401    1.433640    2.099501    0.758651   -5.462203    5.310096   -4.084727   -0.364022   -0.040847   -0.009338    0.256858    0.001314    0.005334    0.043855    0.055292    0.138054   -0.051806   -0.108907    0.288565   -0.179675   -1.202682    0.383857    0.044648    0.058374   -0.294600    6.784238    6.382821    3.484887    0.019505   -0.124978   -0.323388    0.169683   -0.138697    0.001775    0.367419   -1.226209   -0.489404
 27Z     0.019633    0.138862   -0.151749   -0.025669   -0.114663    0.078987    0.001365    0.002741   -0.067260   -0.001140   -0.007132    0.000348    0.005248    0.008354   -0.003985    0.003221   -0.003618   -0.012989    1.428924   -0.633390    3.594396    0.473015   -1.040429   -0.356937    1.487964    0.385766   -0.120019    0.244516    0.015631    0.161718   -0.186015   -0.021645   -0.098118    0.129478    0.058424   -0.015683   -0.014961   -0.137142    0.099652    0.050571   -0.333785    0.325935    0.528614   -0.180973    0.307383    1.041721   -0.182004   -0.478737    0.011294    0.109595   -0.090204    0.034785    0.334981    0.314302    0.548424    0.117580    0.323643    0.044898   -0.127716    0.037092    1.725492    0.715957    3.185726    0.060280   -0.100664    0.078111   -0.012768    0.143020    0.041025   -0.127974   -0.180317    0.322319   -0.007379   -0.001830    0.083498    0.109661   -0.015682    0.033572  -22.666651    0.547005  -20.254256   -0.125034    0.192362    0.381801    0.059489    0.076168    0.069625    0.014112    0.077408    0.033364    0.301195    0.802700   -0.600532    9.607647   -4.015588   10.116000   -0.862038   -0.194110   -0.146560   -0.716956    0.187356   -0.171858   -0.378897    0.030098   -1.583719   -0.088328    0.217089   -0.094693    0.197525    0.702585   -0.042821   -0.083957    0.020371   -1.656708    7.058852    3.366313    6.697034   -0.057401   -0.261108   -0.096585   -0.014739   -0.112701   -0.228272    0.181984   -0.585868   -0.013846
 28X     0.091509    0.153082    0.309615    0.029828    0.012093   -0.007413    0.139195    0.164480   -0.056104   -0.001097   -0.112230   -0.023189   -0.069013   -0.191139   -0.178726   -0.043262   -0.041516   -0.029017   -0.249562   -0.282036   -1.081539    0.142783   -0.447252   -0.070942    0.058084    0.009735   -0.124895    0.188943    0.195963   -0.363773    0.242411   -0.087020    0.112760   -0.078117   -0.157588   -0.031072    0.108756   -0.209540   -0.428859   -0.164689   -1.374059   -0.292438    0.054088   -0.000132   -0.105231    0.492054   -0.018500    0.066779   -0.084572    0.057197   -0.033356    0.014183    0.181230   -0.045346    3.461995   -0.142680   -1.192678    1.439148   -2.361831   -0.907063    0.057853    0.014436   -0.031047    0.137528   -0.205018   -0.081190    0.089652    0.027788    0.184721   -0.018094    0.007859   -0.111275   -0.212809   -0.106736   -1.303308    0.075335    0.258948    0.102153   -0.051938    0.019437   -0.125056  -16.958681   13.669012   12.603861   -0.208841    0.945628    0.564138   -0.011533   -0.036650   -0.010357    0.063633   -0.041064    0.038267   -0.115562    0.123441    0.562013   -0.098895    0.021919    0.329521   -1.250554   -1.225552    0.125451   11.304537   -7.773531   -6.903263   -0.029776    0.734636    0.345058   -0.970725    0.726453    0.304560   -0.030457   -0.147096    0.076652   -0.238277    0.128277    0.054108   -0.290345   -0.315252   -0.046341    3.178593   -2.229658   -1.914133   -0.193313    0.054465   -0.282047
 28Y     0.082796   -0.084931   -0.324737    0.028827    0.009566    0.043969    0.479261    0.321104   -0.090949   -0.043027   -0.128237   -0.032477   -0.132346   -0.052096   -0.062535   -0.110419   -0.027580    0.022816   -0.548254   -0.004894    2.309468   -0.228724    0.580620    0.159462   -0.143046   -0.040869    0.158747   -0.074682   -0.087153    0.015566   -0.295151   -0.000091   -0.048070    0.168776    0.488648   -0.136479   -0.227153    0.396711    0.854804   -1.424648    4.184372    0.867935   -0.031842    0.104544   -0.002818   -0.102726   -0.041148   -0.032760   -0.022703    0.034250   -0.131065    0.172406    0.378329   -0.089313   -1.431745   -0.878442    0.277028   -2.578163    2.248815    1.152393    0.019461    0.036604    0.047333   -0.501133    0.500577    0.076807    0.267422    0.108009    0.241618   -0.006618   -0.016446    0.042518   -0.255604   -0.380443    1.096470    0.200056   -0.230585   -0.196425    0.063687   -0.030871    0.192378   13.670573  -33.680008  -25.090109    1.904654    2.095781    1.482262   -0.000980    0.013778    0.108541   -0.010016    0.065818    0.065887    0.253548   -0.143405   -0.942773    0.015869   -0.199676    0.109685    0.410602    0.622784    0.118807   -7.648383    9.912735    6.248051    0.258937   -1.884924   -0.637721    1.456881   -0.807710   -0.523535   -0.005502   -0.226250   -0.029147   -0.036036   -0.024685   -0.097934   -1.492351   -0.507355    0.267877   -2.232931   17.467407   12.671193    0.130423   -0.092655   -0.162766
 28Z    -0.145025   -0.383204   -1.056141   -0.043258    0.013469   -0.028404    0.286541    0.412069    0.125838   -0.024111   -0.005179    0.069217    0.041264    0.043119    0.320947   -0.037712   -0.023096   -0.034098   -1.192828    1.323536    3.956033   -0.219378    0.593606    0.326928   -0.366190   -0.170444    0.302724   -0.133288   -0.087826    0.086079   -0.118895    0.061014   -0.021769   -0.023254    0.116343    0.020678   -0.117022    0.217989    0.168121   -0.400984    1.246810   -0.396297   -0.107758    0.028004    0.092400   -0.115729   -0.024874    0.003338    0.019032   -0.149400    0.081507    0.103001    0.161896   -0.023553   -1.588826   -0.041920   -0.285920   -1.031223    1.188210   -0.185210    0.008702    0.022727    0.073458   -0.220089    0.273665    0.135561    0.223743    0.081648    0.145689   -0.041173   -0.066918    0.286525   -1.008158    0.723022    3.169898    0.150326   -0.172361   -0.197420    0.206453   -0.003868    0.381795   12.603699  -25.088149  -27.485899    1.225318    1.562185    0.235603    0.167669    0.132445    0.131166    0.033833    0.091668    0.068801    0.441940   -0.012890   -1.700552    0.289655    0.054014   -0.153877    0.519943    0.562043    0.075996   -7.077004    6.528450    8.316816    0.171672   -0.694577   -0.192437    0.710581   -0.688267   -0.158633    0.078284   -0.037720   -0.170885   -0.155573   -0.110814   -0.224119   -1.020948   -0.273207    0.255667   -2.008379   12.746092   13.613964   -0.084849   -0.149309   -0.129537
 29X     0.281304    0.096353    0.888570    0.015378   -0.006018    0.031605   -0.592640   -0.554574   -0.034572    0.084141    0.160250   -0.046130    0.081663    0.067527    0.021750    0.101456    0.003532    0.028128   -0.084829    0.035933    0.255794    0.182583   -0.502649    0.069004   -0.047387   -0.064696   -0.045139    0.042891   -0.148729   -0.550962    0.776587   -0.166674    0.638954    0.056408    0.029724   -0.101299    0.306978   -0.122011   -0.381421   -0.106191    0.237278   -0.035045   -0.226547    0.217757   -0.078064    0.345057   -0.416327   -0.052008   -0.054809   -0.018668    0.003293    0.460406    2.549624   -0.432134   -0.435511   -0.319417   -0.087351    4.265337   -0.362679    0.475531    0.022220    0.208762    0.219200    0.054313   -0.087026   -0.205871    2.003622    1.138358    2.729015    0.155262    0.453242   -0.258006    1.437910    1.755905   -1.105074    3.043953   -1.063935   -2.189609    0.099532   -0.029012    0.059487   -0.208821    1.904342    1.225062  -49.427242  -25.721768   -2.134446   -0.493910   -0.230485    0.155349   -0.106390    0.175245    0.314816   -0.057754    0.287062   -0.051794    0.088234   -0.018537    0.267658   -0.197025    1.816931    1.259998    1.117424   -0.633687   -0.680849   -0.058888   -0.004169    0.257512   -1.966381    1.278242    0.344308    0.138669   -1.484352   -0.294960   -0.205649   -0.032491   -0.132887   18.180066    6.939458   -1.001624   20.331337   12.382845    2.783172    0.597244    0.249531   -2.128964
 29Y     0.046987    0.231411    0.660702    0.008114    0.017989    0.024658   -0.383639   -0.443798   -0.140016    0.020728    0.112588   -0.046219    0.129562    0.093632    0.083061    0.100695    0.040941    0.017880   -0.089181    0.103323    0.485422   -0.018043   -0.061141    0.057999   -0.058529    0.026449    0.076150   -0.049350   -0.001142    0.055622    0.111919   -0.067640    0.210216   -0.009292    0.099904   -0.015077    0.069389   -0.008924    0.004418   -0.131900    0.443042    0.070132   -0.246899    0.362033   -0.025045   -0.056347   -0.002771    0.062702    0.001041   -0.054778   -0.016758    1.735825    2.997125   -0.554422   -0.320067   -0.020454    0.128511    0.361804   -0.739072    0.077229    0.013119    0.243794    0.377288    0.004483   -0.059479   -0.094298    1.230152   -0.118573    1.181236    0.245698    0.540340   -0.232563    1.478406    1.039042   -0.791111    0.111921   -0.884369   -0.202654    0.008687    0.050737    0.076164    0.945665    2.095955    1.562367  -25.713253  -20.575976   -1.960066   -0.218441   -0.299084    0.002656   -0.047006    0.090885    0.159484    0.072117   -0.062990   -0.273430    0.170796   -0.199321   -0.099586    0.199628    0.328051    0.039976    0.999796   -0.937381   -0.993812    0.005991   -0.241782   -0.035244   -0.265867    0.237988   -0.038604    0.118781   -1.822789   -0.490255    0.075074   -0.197956   -0.280783    6.854948    6.052947   -0.331107   12.193198   11.390484    2.118789    0.293290    0.200759   -0.911615
 29Z     0.456554    0.203429   -0.502583   -0.024244    0.034843   -0.075286    0.274342    0.224386    0.262450   -0.058044   -0.033299   -0.002219   -0.069052   -0.037825   -0.087395   -0.035129   -0.024034    0.013218   -0.031150    0.094977    0.263437    0.040040   -0.045248    0.038816   -0.007036    0.007464    0.092195   -0.052864    0.040789    0.210317    0.304706    0.000760    0.276316   -0.057845    0.016032    0.056073    0.049370    0.020925   -0.084287   -0.107005    0.269476    0.018791    0.003396   -0.061441    0.017344   -0.164074    0.185309    0.010413    0.014902   -0.078074    0.157455   -0.361657   -0.808410   -0.529163   -0.118598    0.179942    0.021318    0.858399   -0.096826   -0.605574   -0.029786   -0.000488   -0.088158   -0.166074    0.101846    0.095786    1.562057    0.671972    0.661203   -0.141257   -0.236839    0.123201   -1.152191   -1.169648   -0.014481   -1.438529    0.261400    0.095683    0.025408    0.058718    0.069623    0.564111    1.482278    0.235666   -2.133075   -1.958967   -5.634760    0.164235   -0.017566    0.822044   -0.018599    0.224092    0.164371    0.019150   -0.028255   -0.187824    0.020398   -0.021010   -0.185375    0.235843   -0.554657   -0.359126    0.477450   -0.638191   -0.467159    0.120785   -0.179201    0.021429   -0.514554    0.226316    0.012589    0.049644    0.428299    0.138726    0.095439   -0.321874   -0.039592   -1.154434   -0.347764    2.952979    2.742755    2.194657    2.961314   -0.243792   -0.268290   -0.929775
 30X    18.728668    6.286367   -0.577347   -0.029588   -0.029958   -0.005646   -0.277485   -0.262212    0.104529    0.019393    0.010837   -0.011682    0.069839    0.079718    0.027279    0.048085    0.043345   -0.069407    0.018556    0.026903    0.083967    0.354197    0.491786    0.161447    0.080676    0.047969    0.009359    0.041117    0.002548   -0.082795    3.744387    1.191915    1.757522    0.395727    0.071056   -0.059574    0.382094   -0.014802    0.883386    0.192169   -0.297120    0.035205    0.306546    0.096682   -0.086364   -0.109595    0.183461   -0.035391   -0.010180   -0.000633    0.007297   -0.032337    0.547011   -0.335617   -0.050937   -0.049850   -0.012926    0.717436   -0.238415    0.273563    0.070664    0.259277   -0.470714    2.677085   -0.668179    0.049877    1.064429    1.401973   -2.648503    1.067115    1.462805   -0.728052    0.773611    0.634473    0.957344    0.009929   -0.143631   -0.349313    0.114821    0.219847    0.014109   -0.011530   -0.000976    0.167672   -0.493883   -0.218421    0.164231  -46.911301  -25.237554    2.411601   -0.225681    1.930137    0.088578   -0.123454   -0.262010   -0.121082   -0.232911   -0.068556    0.119486    0.024410    0.060616    0.163716    0.023642    0.122842   -0.122790   -1.243135    0.467239   -0.444127   -1.590227   -0.555072   -1.404376   -0.613870   -0.729471    0.666814   -0.009319   -0.970353    0.309144    0.887630    0.106020    1.611038   -0.005648    0.301005   -0.914738   20.158851   13.701382   -1.586720
 30Y     6.342559    3.766354   -0.166387   -0.007474   -0.000055   -0.010558   -0.113087   -0.197020    0.108709   -0.008644    0.018772   -0.027062    0.071142    0.053802    0.019692    0.000122    0.038290   -0.113511    0.016178    0.042146    0.062759    0.121711    0.091983    0.038059    0.050211    0.040002    0.004259   -0.011527    0.028892   -0.047257    0.942094   -0.360336    0.400177   -0.058199   -0.032476    0.036911    0.061308   -0.014902    0.147213   -0.010887    0.026179    0.025090    0.252350    0.053248   -0.118364   -0.248693    0.345307   -0.028181   -0.005044   -0.019479    0.009597    0.057913    0.410645   -0.248229   -0.075199    0.027688    0.021437    0.246473   -0.128027    0.118359    0.106829    0.320827   -0.662566   -0.004920   -0.475059   -0.019719    0.921137   -0.012296   -1.404288    1.405357    1.035783   -0.711604    0.699560    0.285131    0.743642   -0.003376   -0.054131   -0.188691    0.345164    0.407243    0.077405   -0.036654    0.013781    0.132453   -0.230488   -0.299076   -0.017537  -25.232426  -21.189696    1.622929    1.330992    3.526371    0.154199   -0.233849   -0.140939   -0.147719   -0.079436    0.027034    0.044378    0.205184   -0.125476    0.094708    0.057040   -0.110137   -0.077191    0.011371    0.008581   -0.029595   -0.544894   -0.089303   -0.384038   -0.601066   -0.549913    0.683710   -0.016196   -1.694045    0.612629    0.465263    0.150648    0.971091    0.006097    0.308501   -0.524124   13.806000   14.465159   -1.202785
 30Z    -0.276449   -0.038625    1.440679   -0.004528   -0.006175   -0.007831   -0.154857   -0.184008    0.154319    0.038268    0.018571   -0.039638    0.036648    0.045467   -0.007489    0.047367    0.043027    0.003278    0.010595    0.045890    0.072794    0.142278    0.108062    0.026636    0.006960    0.004598    0.019115   -0.039604    0.011830    0.059358    1.314572    0.383707   -0.161797   -0.060471    0.011630    0.036243    0.044216    0.003477    0.032216   -0.023370    0.102771    0.039983   -0.138725   -0.109702    0.046850   -0.084495    0.074327    0.025722    0.002466   -0.017557    0.067192   -0.033832   -0.453315    0.182646   -0.041813    0.060327    0.060836    0.352024   -0.121584    0.079748   -0.033390   -0.077868    0.004937   -0.294465    0.063835   -0.370256   -1.446340   -1.083983    1.000664   -0.609893   -0.607232   -0.024398    0.587481    0.450495   -0.024336   -0.129180    0.152334    0.275775    0.042419    0.063406    0.033364   -0.010350    0.108559    0.131187    0.155332    0.002651    0.822014    2.410821    1.622590   -4.434554    0.226316    0.763391   -0.586978   -0.035549   -0.075503   -0.044873    0.032371    0.011357   -0.035023    0.141772   -0.189432   -0.182860    0.088278   -0.193527   -0.169339    0.120276   -0.079651   -0.039910   -0.597033   -0.054251   -0.264469    0.298228    0.517589   -0.151223    0.038379   -0.133036    0.037003    0.058519    0.264006   -1.165071   -0.553581   -0.181977   -0.425393   -1.627661   -1.326473    3.482878
 31X    -0.356191   -0.285607   -0.048167    0.003035   -0.016730   -0.001740   -0.077126   -0.060104   -0.054796    0.009554    0.002546    0.034250    0.003347   -0.013872    0.007741    0.005965    0.030049    0.012717    0.046318    0.035774    0.358561    0.441511    0.035316    0.177979    0.345686    0.126321    0.110516    0.098322   -0.086986    0.221859    0.841637   -1.536554    0.424169    0.061770   -0.001333    0.036646    0.061411   -0.037975    0.399796    0.082340    0.001057    0.089156    0.014844    0.011567   -0.004292    0.352627   -1.644293    0.130855    0.015885    0.023796    0.009024   -0.059306    0.058038   -0.066228    0.254390   -0.021514    0.059379    0.388109   -0.124655    0.090304   -0.701547    0.069597   -0.160118    0.189669    0.052034    0.080736   -0.468297   -0.574987   -1.048463    0.076929    0.103847   -0.034165    0.100623    0.033996    0.049652    0.169262   -0.278304   -0.231540    0.391682    1.433568    0.301257    0.063635   -0.010014    0.033833   -0.106401   -0.047005   -0.018607   -0.225906    1.330790    0.226321   -7.164212    2.900223    2.712818   -0.692365   -0.124740   -0.682386   -0.210221   -0.079765   -0.164394   -0.740792    0.477833   -0.260376   -0.212382   -0.010906   -0.259615   -0.216346    0.006459   -0.259900   -0.888664   -0.010489   -0.777010   -0.003881   -0.022228    0.091657    3.563203    2.475818   -0.596674    0.302167    0.031790    0.466543   -0.190978    0.127706   -0.120202    4.430694   -4.380065   -1.337100
 31Y    -1.784908   -0.660862    0.069956    0.005751   -0.040229   -0.019264   -0.092884   -0.161847   -0.036406    0.002644    0.017751   -0.001787   -0.015948    0.016998    0.008535    0.006510    0.020734    0.021623    0.098532   -0.076921    0.457861    0.094120   -0.645176    0.037582    0.488115    0.104862    0.091513   -0.250297    0.266498   -0.441779   -2.990377    1.770207   -0.965469    0.030596    0.064948   -0.084116   -0.079662   -0.107778   -0.409599    0.002156   -0.072792    0.001222   -0.165146    0.078439   -0.310978   -2.251248    3.071002   -0.398855   -0.014678    0.045441    0.027734    0.059394   -0.455700    0.003808   -0.528006   -0.103945    0.005342   -0.476757    0.033049   -0.059586    0.252562    1.000119   -3.186476    0.379000   -0.095101   -0.055381   -0.670089    0.557287    2.594655    0.456803    0.409312   -0.510274    0.280841    0.238975    0.164493   -0.477324    0.644458    0.499157    2.785518    2.098811    0.802245   -0.041067    0.065818    0.091664    0.175258    0.090884    0.224097    1.930484    3.525908    0.763492    2.901721  -53.283094    0.157333   -1.717475    0.789297   -1.293502    0.011491   -0.177493    0.254636    1.963791   -0.940169    0.532885    0.171417    0.079132   -0.199008   -0.137389    0.069468    0.167612    1.587808    0.970782    1.189545    0.035533    0.308376    1.656071    2.349185   22.199498   -5.229759   -0.380185    0.089279   -1.575264    0.000610   -0.160958   -0.183767   -3.996399   18.354733    5.138210
 31Z    -0.223101    0.093330   -0.064479    0.006828   -0.006203   -0.004579   -0.038902   -0.018048   -0.058259   -0.007181   -0.010844    0.022419   -0.010704   -0.002821   -0.005820   -0.005336   -0.020936   -0.011039    0.102691    0.089703    0.075540    0.202273    0.011825   -0.032948    0.117927    0.027524    0.018970    0.036166   -0.008638   -0.011430    0.614584   -0.811631   -0.501814    0.038638   -0.077951    0.070493    0.092175   -0.076764    0.079858    0.020997    0.001873    0.033688    0.268310   -0.126909    0.185572   -0.253076    0.430608   -0.445018    0.005043    0.018744    0.021606    0.071372   -0.009707    0.285791    0.061265    0.066498    0.026146    0.140291   -0.038497    0.026863   -0.171328   -1.756215    1.970627    0.083776   -0.093510    0.013768   -0.546852    1.472982    1.773953   -0.108368   -0.134321    0.309962    0.078326    0.045285    0.058001   -0.045495    0.192020    0.366838    0.517536    0.758646   -0.600573    0.038268    0.065888    0.068800    0.314825    0.159486    0.164369    0.088867    0.154216   -0.586987    2.712955    0.157306  -10.032028   -0.366896   -0.276080   -0.021524   -0.266459    0.155767   -0.068054   -0.008287   -0.151324   -0.085000   -0.100153   -0.075559   -0.141568   -0.076899    0.071719   -0.128284   -0.399309    0.211762   -0.046048   -0.165959    0.012630   -1.271394   -0.619127   -5.730015    4.775135   -0.566888   -0.130731   -1.198719   -0.239228   -0.099639   -0.072126   -1.393565    5.458530    5.039290
 32X     0.111857   -0.013416    0.025448   -0.141608    0.058477    0.008394    0.066357   -0.002811   -0.069447    0.014491    0.020294    0.027166   -0.001968    0.002346   -0.007499    0.000606   -0.006278    0.007000    4.992767   -0.347817   -5.801002    4.567228   -4.901188   -1.147600   16.516394   10.452362   -2.917274   -0.967758   -0.400482   -1.667651    0.595257    0.329630    0.226266   -1.021470   -1.363304    0.605911    0.147229    0.098151   -0.200822    0.049578   -0.582003    0.418209   -1.899984    0.450548   -0.120406   -1.720701    0.527581   -0.516583    0.129087   -0.058142   -0.049299   -0.223607    0.098390   -0.198388    0.471435    0.153910    0.074835   -0.196332    0.299956    0.032677   -0.866614   -0.130340   -1.950420   -0.235802   -0.090786    0.020707    0.049635   -0.201905   -0.230394   -0.219479    0.045634   -0.167927   -0.035868    0.053503    0.000219   -0.161125    0.084891   -0.160028   15.395883   -5.465183    9.611085   -0.115541    0.253543    0.441946   -0.057759    0.072120    0.019151   -0.123463   -0.233849   -0.035549   -0.692310   -1.717519   -0.366905  -47.216981   -1.411771   -1.736124    5.811159    3.034036    0.721108    1.010202   -0.622110    1.409140   -0.678662    0.048764   -1.030745    0.539372    0.879718   -0.451201   -0.444859   -1.195386    0.298860    1.143301   -0.404930    1.217296    5.456030    1.314025    3.419686    0.118252   -0.020453    0.177581    0.204372   -0.342213   -0.133979   -0.368603    1.234007    0.196559
 32Y     0.025806    0.140937   -0.052958   -0.041837    0.264913    0.054652    0.018306    0.092344   -0.038731   -0.015556    0.018993    0.036525   -0.013518   -0.067442   -0.001847   -0.003446   -0.032063   -0.013617   -0.257904    3.130514    1.241502   -5.213374   21.568452    4.538024   10.478368   10.934485   -2.183303   -0.658227   -0.305766   -0.998204   -1.342239   -1.308953   -0.695549   -0.855022   -0.913896    0.647046   -0.425932   -1.218913    2.022017   -0.097490    0.240203    0.065479   -1.382125    0.540888    0.131406    0.440709    0.029960   -0.075726    0.118555   -0.031097   -0.030099   -0.029099    0.078595   -0.023344    0.094738    0.165789   -0.126338    1.210905   -1.720343   -0.081894    0.131593    0.232379    0.482508    0.047486   -0.187485    0.359334   -0.119856   -0.023517   -0.368643   -0.108504    0.004698    0.072901    0.144266   -0.248273    0.138508    0.048771   -0.104080   -0.208157   -5.128387    5.310505   -4.015309    0.123432   -0.143397   -0.012864    0.287071   -0.062994   -0.028255   -0.262032   -0.140949   -0.075502   -0.124723    0.789280   -0.276091   -1.408018  -46.023913    0.669052    3.742948    1.607590    0.310908   -0.086742   -0.068082    0.737718   -0.095138   -0.394007   -0.076033    0.379366    0.547411   -1.794166    0.488100    7.857369   -1.089460    0.500029   -0.376495   -0.068315   -0.707808   -1.158427   -0.262907   -0.035910    0.063108    0.244763   -1.106521    0.829220   -0.093038    1.238958    0.082461    0.938005
 32Z     0.096825   -0.112996    0.107112    0.007829    0.085714   -0.097147   -0.069414    0.013967    0.080478   -0.010145   -0.009911    0.017559   -0.004089   -0.010111   -0.002162   -0.009442   -0.007205    0.031073   -6.156730    1.275117   22.624193   -1.004735    4.081147    4.252368   -2.712671   -2.030179    3.481763   -0.089676    0.138040    0.483294   -0.096143   -0.345845    0.003617    0.216934    0.396379   -0.135536   -0.156439    0.082467    0.608137   -0.098877    1.509034   -1.203019    0.185523    0.006391   -0.112522   -1.680821    0.338415   -0.127097    0.008172   -0.296717    0.159538    0.004990   -0.166673   -0.188876   -1.867890   -0.621862   -1.113800    0.365385   -0.556162   -0.098440   -0.499143   -0.115249   -1.104938   -0.197395    0.308181   -0.062951   -0.055010   -0.212024   -0.180880    0.028118    0.092653   -0.253834    0.097297   -0.043989   -0.210502   -0.256651   -0.192997   -0.139418    9.369263   -4.086053   10.117291    0.562002   -0.942792   -1.700608   -0.051797   -0.273434   -0.187825   -0.121088   -0.147717   -0.044871   -0.682315   -1.293507   -0.021519   -1.731427    0.671410  -45.630399   -0.441780   -0.345926   -0.262717    1.800255    0.423869    0.142316    1.004683   -0.110873    7.491580    0.066019   -1.529170    0.069845    0.163452    0.827422   -0.767541    0.038737    0.080306    0.773267    4.212458    0.988615    1.927103    0.083906    0.209608    0.226470   -0.426498    1.030924    0.871867    0.108325    0.891734    0.177731
 33X     0.847019    0.376824   -0.581689   -0.112331   -0.432853    0.202264   -0.058855   -0.020901   -0.153536    0.075525    0.014088   -0.074608   -0.003725   -0.003178   -0.011653    0.029416   -0.032023   -0.015735   -1.038264   -0.624781    1.674749   -0.536400   -2.208190   -0.060204   20.840442    6.993130    3.737338    3.335823    0.547417    1.657107   -0.094058   -0.174757   -0.007316    3.267646    1.978537   -1.331645   -0.052156   -0.342110    0.546101   -0.009261   -0.556053    0.322189   12.443914   -9.923946   -3.662681   -0.098238   -0.028216   -0.201985    0.087788    0.494314   -0.240061   -0.662694    1.321743    0.071101    0.334118    0.170204    0.109313    0.048208   -0.184566    0.084036   -0.849619    0.286517   -1.619927   -0.240037   -0.349217    0.323973   -0.081726    0.158763   -0.107767   -1.167498   -0.134661    0.345290   -0.069359    0.062286    0.289040    0.018977    0.039136   -0.182806   -1.940021   -0.364056   -0.862063   -0.098896    0.015877    0.289663    0.088234    0.170799    0.020400   -0.232909   -0.079439    0.032370   -0.210227    0.011487   -0.266464    5.811280    3.742816   -0.441686  -46.419551   -0.470869    0.472901   -0.403207   -0.190753    0.446340    0.006528    0.502782   -1.372427    0.603750    1.781255   -1.407554    0.100898    1.135161   -0.501258    5.120042   -2.788754    0.662012    1.100530    0.167981    1.691332    0.080660   -0.989970    0.179192    0.029502   -0.054986   -0.153994    0.108733   -0.016836    0.100350
 33Y     0.378536   -0.876362    0.221512    0.024055    0.198058   -0.127447   -0.046272    0.009355    0.172763   -0.038934   -0.033934    0.037629   -0.024978    0.024746    0.013349   -0.022778    0.013814    0.040891   -0.418950   -0.345357    0.886458   -0.354964   -0.801344    0.163717    6.884583    5.567413    1.474855    0.522205    4.248141    4.578391   -0.037027   -0.120488    0.162648    1.724334   18.011559  -10.193875   -0.476191   -0.566536    1.957106   -0.343890   -1.697934    0.446407   -9.505440   13.316212    3.711934   -0.427549    0.364284   -0.309989   -0.050933   -0.154185    0.219767    0.586023   -1.128275   -0.095580    0.216585    0.213498   -0.091103   -0.082899   -0.162757    0.202098    0.627414   -0.170858    1.222636   -1.913278    0.175620    0.313052    0.069402   -0.142722    0.073605    1.388700    0.482102   -0.417503   -0.057276    0.188876    0.005969    0.140153   -0.231208   -0.305860   -0.801480   -0.040848   -0.194116    0.021917   -0.199688    0.054017   -0.018532   -0.199323   -0.021012   -0.068554    0.027033    0.011359   -0.079767   -0.177496    0.155774    3.034143    1.607593   -0.345901   -0.467478  -45.460281    1.995405   -0.099507   -0.478512    0.707449    0.093862    1.125025   -0.878678    3.525274    3.531872   -3.288848    0.277467    0.714596   -1.106124   -4.465164    1.895257   -0.738116    0.500375    0.027253   -0.567884   -0.249817    0.955465    0.006085    0.032637    0.145194   -0.060208    0.003993    0.145142   -0.092630
 33Z    -0.596528    0.217753    0.048159    0.016765    0.159261   -0.208614   -0.060988    0.078177    0.023316   -0.096225   -0.031256    0.125947   -0.004035    0.008344   -0.010528   -0.043424    0.039881    0.048105   -0.115336    0.131052    0.522597   -0.100887   -0.207452   -0.117423    3.592557    1.426903    3.692755    1.799414    4.737064   21.387457   -0.084922   -0.017179   -0.211272   -1.252563  -10.134057    9.750123    0.244312    0.329120   -1.025730    0.432821    1.585723   -0.215899   -3.504377    3.519798    4.560022   -1.209174    0.923374   -1.199041    0.189172   -0.322399    0.254844    0.310186   -0.645843   -0.063010    1.555197    1.295103   -1.034520    0.150051   -0.088571   -0.180654   -0.002546    0.159278    0.675358    1.392935    0.159278   -0.137973    0.008173   -0.100233   -0.193275    0.438288   -0.069451    0.039609    0.154956   -0.094134   -0.137151    0.511378   -0.924784   -1.685720   -0.509138   -0.009336   -0.146550    0.329538    0.109679   -0.153885    0.267665   -0.099579   -0.185375    0.119480    0.044381   -0.035023   -0.164396    0.254650   -0.068058    0.721172    0.310932   -0.262727    0.473098    1.989944  -44.544782   -0.561074   -1.001316    7.286005   -1.341504   -1.318601    0.073034   -2.503495   -2.950787    2.199065   -0.130460    0.047601    0.770559   -0.938785    0.326695   -0.815599    1.331918   -0.759455    0.106232   -0.658090    0.940497    0.802953   -0.221334    0.075208    0.159593    0.060204   -0.095267    0.107075
 34X     0.049838    0.031152   -0.155113    0.010738   -0.132229    0.110236    0.096628    0.034549   -0.088271    0.029335    0.018747   -0.026509    0.022965    0.027935    0.010805    0.015801   -0.003419   -0.027308   -0.996123   -0.195044   -1.508994   -0.191016   -0.003594   -0.275668    0.240840    0.143998   -0.050352    3.347143    0.399971   -1.636701   -0.110469    0.157294   -0.010171   -0.031910   -0.240807    0.194672   -0.038532   -0.199618   -0.104455   -0.709801   -1.379594    0.185254    0.093123    0.041244    0.287700   17.358426   -8.006690    6.361974    0.068159    0.165151   -0.132558   -0.047980    0.604007    0.317066   15.231919   10.271273   -1.615218   -0.292777    0.164730    0.043179   -0.860998    0.655201    1.856086    0.107544   -0.182860    0.087894   -0.061077    0.340828    0.606085   -0.119632   -0.021251    0.303112   -0.243481   -0.113696    0.354362    3.494582   -2.997033   -1.988233   -1.833051    0.256864   -0.716960   -1.250644    0.410625    0.519964   -0.197096    0.199647    0.235870    0.024408    0.205187    0.141774   -0.740722    1.963802   -0.008261    1.010194   -0.086747    1.800273   -0.403215   -0.099499   -0.561099  -46.350534    1.731331   -0.388277    5.528529    2.374549    0.493703   -0.057215    1.118538    0.029301    0.147719   -0.024509    0.089017    0.087357   -0.540486   -1.379302    5.847695   -3.954267   -0.790086    0.567862   -1.505496   -1.300507    0.926869   -0.554983   -0.792801    0.228597   -1.074801   -0.471483
 34Y     0.001414    0.108401    0.043800   -0.107042    0.126763   -0.159383    0.001360    0.094609   -0.077870   -0.006662    0.001394    0.003685    0.001352   -0.028267   -0.013329   -0.006794    0.015486    0.018418   -0.743206   -0.090027   -0.923906    0.132764   -0.157712   -0.120841    0.527825    0.383073    0.226323    0.463049    4.618329   -5.518617    0.047769   -0.122048   -0.158371   -0.143999   -0.252613    0.338931   -0.048300   -0.157619   -0.061212   -0.524086   -0.971206    0.153831   -0.217868    0.319445    0.277033   -8.074258    7.377965   -3.540414    0.085593    0.038392    0.102516    0.520980   -1.689187   -0.400393   10.108929   11.473458   -1.213081    0.131441    0.050779    0.010839    0.486150   -0.365212   -1.173711   -0.020480   -0.261314    0.033023    0.223468   -0.692240   -1.915137    0.005319   -0.228087   -0.096996    0.076929    0.107744   -0.006962   -2.738798   17.490579    9.773437    1.108218    0.001319    0.187360   -1.225578    0.622790    0.562031    1.816934    0.328078   -0.554608    0.060610   -0.125481   -0.189438    0.477827   -0.940208   -0.151340   -0.622104   -0.068080    0.423880   -0.190747   -0.478507   -1.001412    1.731355  -45.362802   -1.124405    4.091665    1.431811    0.359490    0.205580    0.922291   -0.114742   -0.020958    0.141149    0.073949   -0.032233    0.967255    0.917610   -3.575194    2.015000    0.608254   -3.097906    3.593330    3.711478   -0.539527   -0.977883   -0.412613   -0.370794    0.739053    1.102894
 34Z    -0.155801   -0.044896    0.120829    0.156150   -0.190692   -0.000632   -0.081908   -0.053101    0.054034   -0.018545   -0.023096   -0.014176   -0.005212    0.000789   -0.002884    0.003153   -0.052182    0.036714    0.005268   -0.102389    0.402541   -0.186983   -0.283674   -0.066294   -1.546641   -0.801143   -1.091915   -2.031770   -5.621686   21.504556   -0.102306    0.019775   -0.212909    0.306477    0.922637   -1.600527    0.032063    0.080687   -0.219029    0.110818    0.326814   -0.086771    1.179449   -1.234354   -1.155781    6.051948   -3.375192    5.761188   -0.136210    0.137638    0.149819    0.591018   -1.585264   -0.110826   -1.352261   -1.005044    3.204506    0.169166   -0.051885    0.013972   -0.049307   -0.166615    0.868766    0.330829    0.141292   -0.142976    0.098999   -0.374622   -0.969161    0.308370   -0.117300   -0.097496    0.207763    0.149875   -0.145114   -1.726804    9.655864    9.225463   -0.911813    0.005328   -0.171848    0.125406    0.118805    0.076016    1.260018    0.040004   -0.359066    0.163729    0.094705   -0.182866   -0.260347    0.532852   -0.084983    1.409128    0.737715    0.142315    0.446416    0.707383    7.285943   -0.383909   -1.117610  -45.145562   -0.224633   -0.084325   -0.283896   -0.689464   -0.887331    0.766254    0.025312    0.101115    0.081442   -1.309418    1.463586    0.079514    1.419239   -0.753470   -0.915830   -2.311672    3.117605    2.504106   -0.819010   -0.296299    0.013417   -0.096701   -0.132295    0.769150
 35X     0.034315   -0.146959   -0.296699   -0.023839    0.028612   -0.047519    0.165330    0.213759   -0.117663   -0.016361    0.009156    0.027451    0.109647    0.024299   -0.205634   -0.017465   -0.041864    0.008380    4.655292   -0.436103    6.137336    0.195344   -0.260140   -0.354362    0.645001    0.283215   -0.119006   -0.806458   -0.884843    1.553434   -0.174472    0.029349   -0.072957    0.023695   -0.155472    0.234434   -0.020392   -0.089440   -0.005521    3.067315    1.943448   -0.737425   -0.132407    0.083075    0.258340   -1.765012    0.143256   -0.243440    0.180656   -0.031588    0.067393    0.098329   -0.116359   -0.029398   22.260933    6.188825    2.953342   -0.788130    0.926021    0.273809   -0.233144    0.092093    0.105418    0.278165   -0.063823    0.101784    0.055316   -0.068559   -0.150775   -0.024486    0.028330    0.103404   -0.309801    0.024451    1.272627   -0.265407   -1.784168   -0.820997   -0.356112    0.043849   -0.378876   11.306005   -7.649876   -7.078767    1.117429    0.999745    0.477408    0.023641    0.057040    0.088281   -0.212386    0.171423   -0.100147   -0.678665   -0.095148    1.004798    0.006521    0.093852   -1.341511    5.528431    4.091557   -0.224579  -45.115257   -0.558538   -0.208831   -0.322655    0.221765   -0.088684    0.447540   -0.226148   -0.032520    0.127637   -0.018125   -0.104541    1.279424   -0.542411    0.069413   -0.890550    0.615260    0.701858    0.417294   -3.099820   -2.774045    0.129742   -0.042996    0.094986
 35Y    -0.778834    0.680399    0.450474    0.109371    0.297043   -0.238738   -0.229385   -0.260994    0.066031    0.017031    0.015842   -0.057130   -0.083154   -0.045942    0.107094   -0.009440    0.012885   -0.010296   -0.494309    3.261523   -1.943953   -0.012147    0.233476   -0.135864   -0.129575   -0.056413    0.188822   -0.337332   -0.322979    0.772582    0.041689   -0.118273   -0.272267   -0.752889   -1.945158    0.769814    0.105784   -1.282860   -2.120553    1.940654   22.898489   -7.485770   -0.036459   -0.253638    0.173675   -0.723656    0.088519   -0.088570    0.084283   -0.244110    0.195292   -0.081056   -0.345654   -0.042342    6.444374    5.078345    1.067143    1.119910   -0.980602   -0.571329   -0.078438    0.040520    0.062648    1.714897   -1.858577   -0.100340   -0.123545   -0.141586   -0.257271    0.112405   -0.190365   -0.017164    0.530802   -0.058071   -1.411225   -0.182789   -0.329485   -0.169568   -0.029833    0.055303    0.030098   -7.774343    9.914088    6.529875   -0.633694   -0.937384   -0.638195    0.122841   -0.110136   -0.193528   -0.010906    0.079128   -0.075570    0.048769   -0.394031   -0.110907    0.502780    1.125011   -1.318620    2.374675    1.431950   -0.084310   -0.556201  -48.129880    0.364396   -0.691222    8.125841    0.881105   -0.872797    0.526335    1.679145   -0.003945    0.167219   -0.040366    0.333708   -0.339527   -0.073807    0.516251    0.826324    0.430575   -1.484256    3.422677    3.467010   -0.010018    0.064751    0.221903
 35Z     0.052539   -0.011995    0.353373   -0.070049   -0.215565    0.098711   -0.206832   -0.277248    0.072200    0.012534    0.019134   -0.041005   -0.166380    0.004594    0.137649    0.006660    0.038054    0.012131    6.343955   -1.773326   23.447657    0.462459   -1.751319   -1.174258    1.575286    0.949923   -1.075114    0.048432   -0.112610    0.485445   -0.048811   -0.301001   -0.099166    0.423784    0.782688   -0.233705    0.201704   -0.030966    0.845494   -0.715297   -7.356964    5.800618    0.354819    0.023485   -0.073479   -0.453604    0.050528   -0.096501   -0.013131    0.307943    0.083107   -0.035544   -0.167404    0.002496    2.702298    0.973123    3.494425    1.063903   -1.211855   -0.198716   -0.105317   -0.009684   -0.201327   -0.425842    0.479718   -0.037402   -0.131829   -0.105012   -0.141914    0.032565    0.048190   -0.160886    0.328976    0.130477   -0.782156   -0.163880   -0.110844    0.035820   -0.973362    0.138044   -1.583787   -6.903511    6.248541    8.317974   -0.680848   -0.993779   -0.467103   -0.122779   -0.077194   -0.169341   -0.259618   -0.199014   -0.141581   -1.030751   -0.076167    7.491611   -1.372405   -0.878659    0.073034    0.493770    0.359531   -0.283897   -0.211830    0.361258  -46.843012    0.054061   -1.521127   -0.761647   -0.552843    1.892934    0.025451   -0.088541    0.050498    0.050363    1.218184    0.186284    0.730105    0.573009    0.512069    0.052489   -1.382928    3.441989    2.749808    0.166994    0.182728    0.206035
 36X     3.964206   -3.315857   -0.417792    0.011501    0.052085   -0.041553   -0.318364   -0.325218   -0.157016   -0.070492    0.009081    0.010039    0.011257   -0.099605   -0.095309    0.016570   -0.056488    0.028086   -0.074982    0.158873   -0.143251    0.097566    0.128229   -0.303011   -0.950178   -0.893593    0.276596    0.020344   -0.478223    1.627667   -0.231146   -0.018515   -0.272128   12.514210    7.096535   -6.817731    3.945255    0.269847    4.014694    3.462825   -2.962562   -0.874026    1.048546   -1.304253    0.112008   -0.005818   -0.105949    0.112210   -0.088812   -0.054261    0.143573    0.085956    0.051394   -0.012223    0.360625    0.179001    0.099441    0.510003   -0.169384   -0.233333    0.109544    0.014471   -0.058605   26.076208   -6.976433    4.643948   -0.166791   -0.056016    0.057324   -0.096596    1.430253   -0.481148   -0.126884    1.062725    1.169869   -0.028702    0.010746    0.145090   -0.199956   -0.051809   -0.088328   -0.029759    0.258918    0.171678   -0.058925    0.007580    0.121762   -1.243099    0.011370    0.120263   -0.216356   -0.137400   -0.076890    0.539372    0.379369    0.066018    0.603721    3.525339   -2.503460   -0.057208    0.205590   -0.689474   -0.322657   -0.691310    0.054064  -48.949398    2.996187    0.014713   -0.494432    0.041391    0.729469   -0.834274   -0.305734    0.288008    0.111194    0.046053    0.070070    0.098678   -0.015524   -0.100095    0.114952   -0.186549   -0.813228    0.862293    0.269643    0.102011
 36Y    -1.953147    1.226949    0.227147    0.056343   -0.058676   -0.019782   -0.114455    0.089259    0.138201    0.070166    0.049104   -0.007439   -0.048809    0.095400    0.079521   -0.025703   -0.031585   -0.014783    0.090343   -1.289503    2.176344   -0.021966    0.272807    0.011902   -1.095769   -0.907426    0.528493   -0.319459   -0.525925    1.623454    0.016980    0.021117   -0.046349    7.188676    8.666751   -5.325021    0.260865    3.381832    1.688064   -2.784677   20.879227    5.170285    0.467258   -1.111219    0.357303   -0.213660   -0.110303    0.139398   -0.076600   -0.108971    0.083984    0.079161   -0.318780    0.039758   -1.783269   -1.930616    0.296386    0.116935   -0.129675   -0.149435    0.119118   -0.151331    0.299148   -7.091159    5.729168   -1.541511    0.042821    0.008686   -0.036610    0.213504   -0.361311    0.102443    0.164917   -0.345625   -0.666957   -0.160046   -0.225537    0.051676   -0.063423   -0.108911    0.217095    0.734645   -1.884991   -0.694590   -0.005774   -0.241786   -0.178199    0.467228    0.008596   -0.079649    0.006448    0.069466    0.071727    0.879726    0.547432   -1.529191    1.781213    3.531931   -2.950747    1.118540    0.922294   -0.887344    0.221686    8.125928   -1.520969    2.996251  -45.388129    1.509460   -0.026989   -0.229143    0.256989   -0.617168    0.774785   -0.421527    0.012078    0.058932   -0.234754    0.005486    0.173963    0.017303   -0.518731    1.025327    1.152277   -0.189581   -0.199510    0.066500
 36Z     0.543509   -0.404599   -0.401203   -0.026508   -0.033684    0.061045   -0.086982    0.133475   -0.110097    0.034389    0.059969   -0.031478   -0.021874    0.038489    0.039983   -0.008679   -0.013249   -0.034952    0.197547    0.112595    0.668572    0.345606    1.777300   -1.258737    1.037332    1.052592   -0.241539    0.110123    0.343950   -1.019872   -1.023412   -0.234232   -1.779442   -6.811874   -5.204831    7.801451    4.117868    1.646043   20.878593   -0.705182    5.074177    4.441228   -0.564390    1.199778   -0.101804   -0.149123    0.066513   -0.163975    0.103501    0.006478   -0.120374   -0.039923    0.154099   -0.005889   -0.262897   -0.344530   -0.041257    1.538790   -0.812893   -1.232631   -0.117676    0.133417   -0.172741    4.289346   -1.383205    4.392727   -0.084306    0.017243   -0.251229   -0.181097    0.196878    0.037360    0.156028   -0.075149    0.310035    0.055410   -0.086321   -0.210286   -0.047366    0.288576   -0.094700    0.345048   -0.637704   -0.192432    0.256601   -0.036232    0.021415   -0.444099   -0.029602   -0.039911   -0.259906    0.167619   -0.128294   -0.451199   -1.794189    0.069861   -1.407546   -3.288915    2.199048    0.029297   -0.114747    0.766270   -0.088687    0.881119   -0.761643    0.014485    1.512635  -42.070810   -0.943052   -0.316801    7.403569    0.556144   -0.545188    0.157186    0.178829   -0.179255    0.198128   -0.094743   -0.035919    0.107007   -1.238559    0.843541    0.043523    1.149224   -0.135243    0.868295
 37X     0.802315    0.270341    0.693488    0.013816   -0.001883   -0.033062   -0.490348   -0.386753    0.164104   -0.011863   -0.008043    0.001345   -0.019585   -0.013262   -0.033097    0.029594   -0.057794    0.035339    0.180234    0.009803   -0.065150    3.712806    3.678769   -0.856206   -0.085812   -0.141998    0.021520   -0.034337   -0.032587    0.011379   16.235273    7.238212    9.635263   -0.073536   -0.161301    0.308151    4.282903    0.467258   -4.924354   -0.009864    0.498438    0.335421   -0.059359   -0.121501   -0.018223   -0.149156    0.212013   -0.010280   -0.045132   -0.053521    0.137665   -0.258327   -0.074525   -0.196744   -0.191513    0.120712    0.065140   17.010767   -8.771806   -4.192532   -0.031635    0.200021   -0.246616    0.455551   -0.132888    0.118952   -0.533657    0.223011   -2.039249   -0.155452   -0.050264   -0.115571   -0.201738    1.168728   -1.473453   -0.224841   -0.054695   -0.121260    0.483140   -0.179673    0.197517   -0.970740    1.456928    0.710593   -1.966467   -0.265884   -0.514562   -1.590351   -0.544898   -0.597016   -0.888623    1.587846   -0.399322   -0.444853    0.488188    0.163446    0.100893    0.277471   -0.130458    0.147718   -0.020959    0.025310    0.447537   -0.872787   -0.552847   -0.494440   -0.026981   -0.943025  -46.987289   -0.684621   -1.644178    0.109966    0.020262    0.162434   -0.023526   -1.305974    0.244519    1.232535    0.398976    1.087755    5.741822   -3.644807    1.097581    4.955574   -0.707573    3.890283
 37Y     0.060264    0.037589   -0.434106    0.002406    0.015487    0.013469    0.233903    0.172472   -0.063248   -0.021149    0.084022   -0.018017   -0.049036    0.025635   -0.029420   -0.018794    0.058222   -0.062025    0.519275   -1.207740   -2.053755    3.740223   21.450432   -5.189103   -1.001327   -1.667560   -0.018869   -0.211174   -0.174222   -0.138349    7.037230    6.814108    5.099328   -0.143598   -0.193853    0.106526    0.482096    3.348292   -2.324191    0.050932    0.347650    0.018234   -0.318252   -0.048796    0.074529    0.270703   -0.091035    0.029378    0.016935   -0.150392   -0.099508   -0.001643    0.091587   -0.005840   -0.060168   -0.144081   -0.304077   -8.694091    8.187506    2.606885    0.121004    0.006917    0.277763   -0.025610    0.121966    0.208021   -0.034810    0.314854   -0.716056   -0.061988   -0.099975    0.171755    0.055236   -0.671475    0.715421    0.113389   -0.021445   -0.113513    1.464959   -1.202648    0.702572    0.726490   -0.807736   -0.688287    1.278286    0.238008    0.226324   -0.555101   -0.089281   -0.054236   -0.010490    0.970771    0.211776   -1.195276    7.857433    0.827333    1.135146    0.714577    0.047601   -0.024507    0.141152    0.101110   -0.226160    0.526330    1.892934    0.041389   -0.229130   -0.316950   -0.688585  -45.273821   -0.298215    0.048348    0.038035   -0.126896   -1.247582   -0.177303   -0.759095   -0.453354   -0.335705    0.241233   -3.615293    2.107273   -0.574581    1.259775   -1.084120    0.816143
 37Z     1.338005   -0.424872    0.051779   -0.035871    0.022659    0.026966    0.011028    0.013016   -0.114789    0.069282   -0.074124   -0.001234    0.016028    0.034569    0.015301    0.013965   -0.039110    0.031083   -0.202799   -0.148926    0.676970   -0.825543   -4.828058    4.520547    0.375116    0.628624   -0.049004    0.051192    0.099878   -0.219043    9.478579    5.113934    9.741696    0.639401    0.847266   -1.642523   -5.143066   -2.237844   23.398709    0.065892   -1.608521   -1.139568   -0.002168    0.362385   -0.140509   -0.137371    0.119892   -0.020166    0.032656    0.002999   -0.025997   -0.005855    0.181302   -0.207818   -0.159749   -0.272671    0.008015   -4.103592    2.445697    4.005053   -0.061445    0.172145   -0.176040   -1.689381    0.550602   -1.266060   -0.388333    0.126838   -1.133318   -0.189374    0.190791   -0.127776   -0.070319   -0.180187    0.608265    0.045732   -0.106997   -0.226416   -0.184596    0.383804   -0.042789    0.304540   -0.523515   -0.158616    0.344258   -0.038603    0.012579   -1.404432   -0.384033   -0.264437   -0.776940    1.189553   -0.046032    0.298864   -1.089548   -0.767555   -0.501243   -1.106108    0.770550    0.089024    0.073953    0.081442   -0.032525    1.679154    0.025449    0.729414    0.256994    7.403445   -1.640492   -0.300670  -46.654187    0.082052   -0.232736    0.175123    0.289694   -0.881179    0.185658    0.175411   -0.033111    0.889503   -0.759712    0.514124   -0.462355    3.864676   -0.499369    2.258098
 38X     0.542382    2.857070   -2.222045    0.079465   -0.044842   -0.017287   -0.279812   -0.138167   -0.216938   -0.101831   -0.021676    0.126523    0.018102   -0.028394   -0.045009   -0.052912   -0.059753   -0.185580   -0.238727   -0.089250    0.110057   -0.227336   -0.194616   -0.044332   -1.726436   -0.008018    0.007533   -0.596998    0.893248    1.792106   -0.167350   -0.055459   -0.072816   -0.280421    1.830532   -0.656103    0.097993    0.064357   -0.151986    0.066074    0.149779   -0.042551   18.651765   -5.436415    4.525041    0.359236   -0.184139   -0.096344   -0.143138    0.047794    0.026558    3.061685    0.035218   -0.107904   -0.140069   -0.079247    0.225263   -0.034665   -0.100448    0.065945    2.984607    0.116272    2.185075    0.869646   -0.860852    0.177037    0.061129    0.039324    0.042662   18.597928   10.213099   -8.877138    0.199661   -0.100711    1.202859    0.092438    0.047438    0.225436   -0.159428    0.044652   -0.083938   -0.030460   -0.005504    0.078284    0.138681    0.118539    0.049618   -0.613808   -0.601067    0.298216   -0.003878    0.035521   -0.165937    1.143290    0.500027    0.038740    5.119958   -4.465041   -0.938680    0.087354   -0.032239   -1.309429    0.127637   -0.003946   -0.088539   -0.834270   -0.617154    0.556138    0.109966    0.048351    0.082050  -46.592924   -4.034085    3.670231   -0.141986    0.042369    0.270784   -0.279549   -0.310557   -0.174799   -0.045557    0.153470   -0.354567    0.282558    0.234517    0.095763
 38Y     1.448597    2.464626   -2.350056   -0.019446    0.098914    0.032731   -0.115854   -0.130606   -0.107111   -0.001440    0.042806   -0.078727    0.001285   -0.000949   -0.044012   -0.028304   -0.190927    0.176872    0.096975    0.035558   -0.077079   -0.015894    0.127448    0.057884    0.809733    0.015397   -0.010433    0.433980   -0.387569   -1.006325    0.008868   -0.111388    0.264674    0.206992   -0.475409    0.180387    0.082375   -0.138988    0.332290    0.054198   -0.278935    0.042370   -5.429826    5.107074   -1.786420    0.041749   -0.103484   -0.083772   -0.030579   -0.134564   -0.145525   -0.227178   21.138153    5.756846    0.043117   -0.196407   -0.212436   -0.246880   -0.098814    0.077516    0.101851    2.929258    1.235073    0.294782   -0.933856    0.438213    0.440323   -1.052195    2.167584   10.558512   10.694934   -6.154839   -0.090142   -0.120378    0.957812    0.775938   -1.943054   -0.868533    0.103266    0.058384    0.020382   -0.147095   -0.226250   -0.037722   -1.484157   -1.822767    0.428089   -0.729449   -0.549926    0.517588   -0.022221    0.308389    0.012641   -0.404923   -0.376496    0.080305   -2.788952    1.895428    0.326699   -0.540475    0.967237    1.463598   -0.018123    0.167220    0.050495   -0.305786    0.774776   -0.545194    0.020261    0.038034   -0.232738   -4.033907  -46.200197    2.372442   -0.009897   -0.157270    0.038701   -0.528272    7.562080   -1.354348    1.115640    0.800943   -0.326890    0.580358    0.403772   -1.609035
 38Z    -1.069091   -2.374014    1.366380    0.050787    0.126560   -0.013929    0.148043   -0.367908    0.307133   -0.070492    0.027981    0.239588   -0.027957    0.022561   -0.120490   -0.090802    0.329519    0.568609   -0.107576   -0.009691   -0.220031   -0.274933    0.165922   -0.129351   -0.753314    0.006436   -0.048532    0.284459    0.010533    0.646554   -0.110475    0.272833   -0.106125   -0.223192    0.368049   -0.071119   -0.084245    0.094984   -0.146273   -0.007415    0.107144   -0.036205    4.201058   -1.678761    4.338630    1.366471   -0.862789   -1.256375   -0.062138   -0.130709    0.037270   -0.128400    5.785374    4.819720    0.301652   -0.025952    0.003791   -0.108077    0.041455   -0.070412    2.443032    1.146709   25.095079   -0.356183    0.858116   -0.146414    0.203518    0.348246    0.756178   -9.151790   -6.174326    8.520976    0.102078    0.178510   -0.542870    0.378439   -0.697459   -0.210053   -1.224472   -0.294592   -1.656798    0.076655   -0.029146   -0.170884   -0.294890   -0.489988    0.138715    0.666777    0.683708   -0.151207    0.091643    1.656143   -1.271456    1.217282   -0.068321    0.773263    0.661933   -0.738126   -0.815578   -1.379295    0.917593    0.079507   -0.104544   -0.040369    0.050360    0.288028   -0.421514    0.157187    0.162427   -0.126891    0.175122    3.671102    2.377008  -47.733009   -0.299406   -0.133859    7.425530   -0.270372    0.875037   -0.995340    0.002192   -0.075464    0.351264   -0.118516   -1.660546    0.061591
 39X    -0.006350    0.161906   -0.047091    0.039519    0.040023    0.083170    0.021036   -0.007202   -0.002062   -0.000907   -0.000803   -0.005302   -0.003478    0.004841   -0.000523    0.010509    0.007460   -0.001083   -0.679981    0.105194   -2.303090   -0.948540    1.676215   -0.464459   -1.778460   -0.609315   -0.656359   -0.806724    0.638075   -1.862369    0.411943   -0.126706    0.134206   -0.207748   -0.072123   -0.145494    0.003087    0.210852   -0.263701   -0.207976   -0.058110   -0.203022    0.138182   -0.128996    0.051272   16.092699   -8.891383   -5.097536   -0.132674   -0.030336   -0.151744   -0.029470    0.274062    0.147707   -2.043488   -0.352326   -0.397337   -0.175926    0.238432   -0.014811    3.043979   -0.022658   -2.042151   -0.053173   -0.115960   -0.032539    0.203535    0.133903    0.069395    0.070972   -0.052632    0.030232   -0.030258   -0.017730    0.000705   -1.051134    1.415172    0.544944   16.752026    6.788521    7.063302   -0.238285   -0.036036   -0.155576   -0.205653    0.075068    0.095434   -0.009308   -0.016186    0.038382    3.563521    2.347541   -0.619222    5.455958   -0.707685    4.212256    1.100542    0.500367    1.331938    5.847761   -3.575095    1.419170    1.279435    0.333711    1.218198    0.111194    0.012079    0.178833   -0.023520   -1.247603    0.289687   -0.141978   -0.009897   -0.299382  -45.617997    1.861264   -1.611520    0.452163   -0.789875   -0.701100    0.166847   -0.016724    0.019260   -0.371879    0.060697    0.149381
 39Y     0.901260    0.579557   -0.030306   -0.027425    0.034096    0.016282    0.007537    0.030463    0.001111    0.009739    0.014883    0.002359   -0.001612   -0.004419    0.005676    0.003594    0.017340   -0.009618   -0.066511    0.230370   -0.727724   -0.121806    0.993615    0.058962   -0.546424   -0.117307   -0.022344    0.480217   -0.398140    1.055831    1.462080   -1.115918    0.620507   -0.077137   -0.128829    0.171525    0.103560    0.030526    0.298463    0.058003    0.104067   -0.021207   -0.135931    0.098888    0.125498   -8.917289    9.094456    3.535038    0.085938   -0.075796   -0.012180    0.054827    0.290504    0.014280    1.377813    0.361234    0.090678    0.265179   -0.090790    0.043124    0.010305    2.902199   -1.211216   -0.238207   -0.053492    0.058885    0.521359   -1.001359   -2.089072   -0.053023   -0.103540    0.036942   -0.129679   -0.128780   -0.074611    0.770171   -0.884285   -0.592887    6.403279    6.383451    3.366692    0.128279   -0.024686   -0.110814   -0.032483   -0.197960   -0.321888   -0.970390   -1.694044   -0.133029    2.478041   22.202040   -5.735031    1.314146   -1.158411    0.988647    0.167968    0.027255   -0.759478   -3.954506    2.015054   -0.753468   -0.542410   -0.339526    0.186283    0.046051    0.058931   -0.179257   -1.305978   -0.177293   -0.881158    0.042364   -0.157254   -0.133959    1.859971  -45.872258   -0.259161   -0.159394    0.627736    2.034952   -0.006263    0.162347    0.115278   -1.265212    7.465075    1.231393
 39Z    -0.360464   -0.744456    0.586176   -0.003440    0.040917    0.053757   -0.004349   -0.028403    0.237070   -0.007326    0.019210   -0.056075    0.005075    0.001664    0.028357    0.006559   -0.004981    0.015080   -0.353554    0.025973   -0.931344   -0.637281    0.959714   -0.114644   -1.207021   -0.309565   -0.209761   -0.208977   -0.106928    0.678531   -0.197161    0.381104   -0.027731   -0.217754    0.185458   -0.091247   -0.043690    0.151724   -0.156046    0.012775    0.166773   -0.172070   -1.485373    0.613704   -1.209662   -4.870661    3.257090    4.938251    0.024857   -0.088303   -0.059915   -0.000047   -1.438061   -1.179543    0.457558    0.040723   -0.004130   -0.131467    0.123974   -0.015550   -2.094712   -1.342249   25.794953    0.010710    0.290531   -0.118081   -0.179794   -0.321050    0.627114    0.841035    0.832634   -1.704110    0.034875    0.048525   -0.203681    0.393774   -0.653214   -0.179079    6.995509    3.485562    6.698044    0.054103   -0.097936   -0.224120   -0.132894   -0.280803   -0.039597    0.309125    0.612611    0.037000   -0.596768   -5.226414    4.775800    3.419938   -0.262887    1.927188    1.691331   -0.567887    0.106241   -0.790150    0.608280   -0.915816    0.069420   -0.073809    0.730128    0.070070   -0.234752    0.198129    0.244537   -0.759128    0.185658    0.270731    0.038695    7.425415   -1.609131   -0.261731  -46.697224   -0.146194    1.658155    0.134127    0.089998    0.092933    0.088002    0.276225   -0.833399   -0.955595
 40X     0.059570    0.101817   -0.748644   -0.049740   -0.043523    0.113735    0.523949    0.649456   -0.265907   -0.036024   -0.036432    0.036828   -0.023630   -0.061777    0.021666   -0.026412   -0.053227    0.051623    0.091422   -0.063942   -0.139141   -0.230194    0.185388   -0.080285    0.009676    0.046894    0.103625   -0.153108    0.363546    1.301570   -0.456348    0.122886   -0.661205   -0.028222    0.028028    0.100053   -0.246788    0.088221    0.083329    0.080870   -0.125103   -0.035089   -0.000067    0.087379    0.126474   -0.746555    0.836124    0.226706    0.093791    0.047182   -0.108096    3.123601   -2.198721    0.947448    0.952088    1.045280    0.213820   -1.758072    0.271923   -0.278212    0.040074    0.049601    0.300331   -0.086563    0.077286    0.199373    6.710974    0.331954    8.052756    0.279799    0.207398    0.125396   -1.023794   -1.178508    1.103665   10.326800   -6.829195   -7.846060   -0.176852    0.019508   -0.057400   -0.290321   -1.492348   -1.020923   18.182238    6.860622   -1.155504    0.887610    0.465244    0.058524    0.302153   -0.380146   -0.566849    0.118251   -0.035909    0.083905    0.080664   -0.249824   -0.658099    0.567795   -3.097987   -2.311676   -0.890547    0.516232    0.572996    0.098670    0.005485   -0.094736    1.232530   -0.453354    0.175402   -0.279556   -0.528254   -0.270377    0.452173   -0.159382   -0.146194  -41.971767    1.458943    0.392936    5.552606    3.568638    0.350200   -1.292745   -0.447403    1.702034
 40Y     0.478233    0.821788   -0.956687    0.013292   -0.048694    0.001429    0.326930    0.289528   -0.276037   -0.003421   -0.043360    0.118246   -0.036644   -0.050061    0.021915   -0.011575    0.155133   -0.258601   -0.141536   -0.135993   -0.310366    0.008203    0.078870   -0.061531    0.172895   -0.114304   -0.177428    0.353849   -0.465991   -1.512036   -0.124022    0.110715   -0.201624    0.134849   -0.216752   -0.054222   -0.090903    0.036026    0.052330   -0.072672   -0.299473   -0.025190    1.428513   -1.723238   -0.080551    1.050242   -0.952938   -0.486595   -0.086456    0.137510   -0.130332   -2.187417   22.045311   -7.732694   -0.533309   -1.037858   -0.480117   -1.020407    0.195310   -0.186761    0.101048   -1.149553   -2.207589   -0.040752   -0.208042    0.164039    0.298284    3.294040    0.750862   -0.846412   -1.864176    0.687578   -0.498123   -0.656476    0.703478   -7.052104    9.347457    7.478595    0.023512   -0.124981   -0.261116   -0.315261   -0.507352   -0.273213    6.935852    6.053822   -0.347868    0.105992    0.150670    0.264024    0.031786    0.089286   -0.130743   -0.020455    0.063107    0.209611   -0.989969    0.955460    0.940507   -1.505438    3.593358    3.117539    0.615293    0.826328    0.512074   -0.015528    0.173963   -0.035915    0.398971   -0.335707   -0.033112   -0.310466    7.562010    0.875120   -0.789884    0.627739    1.658145    1.464553  -47.782730   -1.557570    3.007590    1.626018    0.086451   -0.257134   -0.515774    0.135954
 40Z    -1.111076   -0.637679    0.209761    0.073098   -0.197429    0.346899   -0.085247   -0.111581   -0.037207   -0.011782   -0.023247    0.017652    0.014968    0.009924    0.010946    0.002640   -0.009740    0.115506   -0.151077   -0.129058   -0.156469   -0.246092   -0.200092   -0.140073   -0.155043   -0.118662   -0.215960    0.203882   -0.326697   -1.095149   -0.932653    0.118598   -1.651219    0.051343    0.101042   -0.224672   -0.067918   -0.004437   -0.243437   -0.061224   -0.139311   -0.004403   -0.366939    0.463022   -0.096189    1.175179   -1.302923   -0.115277   -0.178497    0.161391   -0.146678    0.948706   -7.839401    6.283340   -0.726231   -1.170039   -0.260711   -0.039869    0.034728    0.008640    0.257327   -0.185500    0.831295    0.305962    0.048032   -0.081390    8.619221    0.818577   22.060330    0.425963    0.749383   -0.159858    0.137793    0.128857    0.063184   -8.121847    7.379287   11.427940   -0.038321   -0.323399   -0.096593   -0.046355    0.267875    0.255675   -1.000880   -0.331202    2.953239    1.611043    0.971025   -1.164982    0.466517   -1.575266   -1.198640    0.177580    0.244759    0.226469    0.179191    0.006089    0.802966   -1.300501    3.711527    2.504106    0.701870    0.430570    0.052490   -0.100094    0.017305    0.107004    1.087746    0.241235    0.889479   -0.174793   -1.354545   -0.995342   -0.701096    2.034956    0.134137    0.387478   -1.563558  -48.519868   -0.127231   -0.197030   -0.250830   -1.082742   -0.197385    7.553890
 41X    -0.836082   -0.398385   -0.500418   -0.004051    0.014351   -0.105063    0.821051    0.842611   -1.083649    0.141941    0.120204   -0.064217    0.009762    0.357207    0.125106   -0.079164    0.069678    0.012520   -0.041321    0.279249    0.483718   -0.670880    2.044378   -0.062311    0.016859    0.184774    0.093117   -0.140580    0.008065    0.333355   -1.866458    0.225763   -0.806369   -0.110127   -0.009858    0.249929   -0.942398    0.448167    1.629423   -0.053328    0.514940    0.315207    0.095810   -0.148685    0.105665   -0.291107    0.157721    0.025425    0.078187   -0.105708    0.229864   -0.593308   -1.685080    0.403460   -0.130242    0.213886    0.286672   19.457333  -11.227066    5.243143   -0.016618   -0.180137   -0.106145    0.060424    0.165003    0.386633   -1.062452   -0.371748   -1.383125   -0.023149   -0.246708    0.237590    3.464884    1.179501   -1.385450   -1.246309    0.330749    0.750293   -0.093879    0.169683   -0.014738    3.178714   -2.232010   -2.007890   20.332661   12.197421    2.744162   -0.005694    0.006062   -0.553677   -0.190987    0.000602   -0.239237    0.204374   -1.106527   -0.426515    0.029499    0.032638   -0.221335    0.926868   -0.539532   -0.819000    0.417400   -1.484357   -1.382972    0.114978   -0.518745   -1.238565    5.741631   -3.614948   -0.759694   -0.045559    1.115645    0.002208    0.166848   -0.006266    0.089990    5.552596    3.007453   -0.127332  -53.537701    0.207827   -2.294691    1.169575   -0.017817    1.834914
 41Y    -0.412643   -1.165906   -1.045021    0.046231    0.009709   -0.146846    1.136572    1.530563   -1.201849    0.009626   -0.071369    0.040911    0.229445    0.130655   -0.081843   -0.087513   -0.061921    0.066062    0.348110   -0.593980   -1.964187    0.432039   -1.076130   -0.098246    0.062191   -0.103204   -0.177930    0.103746    0.121047   -0.052067    1.214508   -0.025334    0.329630   -0.001301   -0.203340   -0.057265    0.622853   -0.356328   -1.175763    0.391885   -1.660235   -0.379056   -0.000555   -0.213530    0.048411    0.112138    0.060177    0.021479   -0.029238    0.082626    0.189728   -0.428865   -0.962688    0.195530    1.770217    0.240212   -0.284878  -11.270000   10.121667   -3.593522   -0.018645   -0.137177   -0.081439    0.014082    0.192490   -0.048329   -0.621352   -0.287342   -0.634863   -0.103536   -0.220550    0.468457    1.265350    5.819775   -4.383377   -0.908345    0.501503    0.699243    0.060025   -0.138701   -0.112701   -2.230794   17.468192   12.747819   12.380243   11.391160    2.195173    0.300949    0.308495   -0.182048    0.127709   -0.160961   -0.099644   -0.342211    0.829234    1.030938   -0.054987    0.145189    0.075211   -0.554996   -0.977882   -0.296291   -3.099608    3.422451    3.441715   -0.186542    1.025339    0.843529   -3.644925    2.107249    0.514109    0.153463    0.800951   -0.075451   -0.016725    0.162341    0.092925    3.568790    1.625994   -0.197085    0.209043  -49.779339   -6.968087   -0.546435    0.098901    0.336921
 41Z     0.364773    0.756542    4.017753   -0.098226   -0.104751    0.231009   -2.278600   -2.510264    0.141204    0.229794    0.242820    0.105769    0.551812    0.524621   -0.177500    0.342816    0.418826    0.059770    0.213419   -0.375838   -1.308095   -0.143031    0.323427   -0.160628    0.170776    0.081653   -0.214343    0.173774    0.073113   -0.137284   -0.612420    0.034253   -0.181542    0.192811   -0.108930   -0.078483   -0.220785   -0.136555    0.587280    0.497681   -1.772308   -0.125419    0.229798    0.062135   -0.162638    0.152882   -0.021762    0.002509    0.085701    0.221058   -0.316565   -0.015369   -0.040836    0.092651    1.571621   -0.017839   -0.230987    4.923680   -3.402828    4.403256    0.024290    0.026252   -0.108089    0.726218   -0.719016   -0.541082   -0.061269   -0.040448    0.060279    0.182363    0.334129   -0.887011   -1.818669   -4.999467   13.412751   -0.164222    0.215255    0.271616   -0.108845    0.001772   -0.228273   -1.914940   12.670756   13.614559    2.782307    2.118758    2.961316   -0.914721   -0.524138   -0.425383   -0.120204   -0.183785   -0.072124   -0.133981   -0.093035    0.871878   -0.153989   -0.060208    0.159592   -0.792778   -0.412613    0.013405   -2.773882    3.466873    2.749604   -0.813268    1.152273    0.043532    1.097537   -0.574517   -0.462320   -0.354572   -0.326891    0.351262    0.019260    0.115282    0.088002    0.350284    0.086476   -0.250827   -2.289154   -6.964876  -38.399241    0.899329    0.464634    0.228836
 42X     4.513230    2.384179    0.257813    0.005251    0.017179   -0.033291    0.378693    0.230449    0.237014   -0.059215    0.013632   -0.075527   -0.018863    0.024825   -0.019740   -0.038863   -0.058840   -0.051413    0.040037   -0.222464   -0.222812   -0.723583   -1.773650   -0.366200   -0.110121   -0.222727   -0.015011   -0.033630    0.048566   -0.021412   15.576001   -5.643661    9.200707   -0.128742    0.015984   -0.166498   -0.625006   -0.124909   -2.065368   -0.149126    0.019611   -0.213132   -0.169982   -0.056922   -0.005603   -0.176428    0.291515    0.036583    0.012134   -0.022237    0.034517    0.239472   -0.569223    0.538296   -0.077168    0.069497   -0.005462   -1.629228    0.498994   -0.436215    0.072196    0.087145   -0.326206   -1.500360    0.268856   -0.232734    5.668179    0.398849   -6.229390   -0.711822   -0.878594    0.377859   -0.750076   -0.384703   -0.856051   -0.068755    0.327909    0.567386    0.625771    0.367410    0.181978   -0.193310    0.130422   -0.084854    0.597195    0.293259   -0.243856   20.161065   13.810012   -1.628515    4.431274   -3.993321   -1.393828   -0.368598    1.238981    0.108330    0.108735    0.003994    0.060201    0.228597   -0.370794   -0.096699    0.129740   -0.010019    0.166995    0.862309   -0.189577    1.149238    4.955612    1.259637    3.864481    0.282556    0.580355   -0.118513   -0.371905   -1.265319    0.276216   -1.292724   -0.257126   -1.082707    1.169588   -0.546428    0.899304  -50.860128   -5.790743   -1.965880
 42Y     3.045047    1.190807    0.033550   -0.006568    0.003247    0.005766    0.223092    0.290723    0.062617   -0.026769   -0.031224   -0.018428    0.006626    0.002583    0.001674   -0.008701   -0.033658   -0.036143   -0.118732   -0.030244   -0.346261   -0.031625    0.813490   -0.166039   -0.250688   -0.126303   -0.057090    0.184467   -0.203956    0.144460   -5.204561    5.334850   -3.937548   -0.050810   -0.014766    0.066599    0.082463    0.198943    0.587864   -0.027758    0.060159    0.002705    0.078235   -0.176094    0.328711    1.075123   -1.574063   -0.041091   -0.000697   -0.009993   -0.012496   -0.073268    0.158313    0.150848    0.290197   -0.061467   -0.040758    0.489362   -0.003107   -0.003536   -0.114112   -1.111961    2.028076   -1.007840    0.386302    0.089475    0.511707    3.269709   -0.732633   -0.731491   -0.706352    0.595613   -0.446044   -0.433799   -0.481336    0.098025   -0.030859    0.197693   -1.309105   -1.226217   -0.585862    0.054468   -0.092653   -0.149308    0.249549    0.200784   -0.268229   13.700593   14.466527   -1.326945   -4.384116   18.356606    5.463332    1.234019    0.082484    0.891720   -0.016838    0.145142   -0.095260   -1.074792    0.739039   -0.132292   -0.042996    0.064750    0.182731    0.269640   -0.199506   -0.135234   -0.707660   -1.084119   -0.499390    0.234521    0.403764   -1.660548    0.060699    7.465097   -0.833322   -0.447385   -0.515757   -0.197219   -0.017812    0.098901    0.464615   -5.787466  -46.066122    0.458920
 42Z    -0.209326   -0.236541   -0.197245    0.015457   -0.021639    0.063132    0.105971   -0.048744    0.046878    0.019823    0.045544   -0.009713   -0.002227    0.022734   -0.005544   -0.001885    0.018762   -0.010065   -0.043332   -0.212589   -0.198867   -0.722829   -1.299081   -0.091612   -0.127514   -0.151415   -0.026245    0.070319   -0.083264   -0.204330    9.069943   -3.936862    9.504254    0.049806    0.093324   -0.232023   -0.374221   -0.058210   -1.106089    0.002595   -0.182381   -0.214299   -0.187084    0.291359   -0.055861    0.466780   -0.709923   -0.073874   -0.042613    0.012202   -0.149581   -0.415702    1.490883   -1.258395   -0.040812   -0.335604   -0.170476   -1.584171    0.323663   -0.214843   -0.192772    0.125924    0.812270   -0.084784    0.072603   -0.127014   -6.311471   -0.648776   19.366624    0.156504    0.318890   -0.068128   -0.150794    0.042541    0.183547    0.368442   -0.914357   -1.693724   -0.234827   -0.489402   -0.013840   -0.282044   -0.162768   -0.129541   -2.129018   -0.911611   -0.929847   -1.585944   -1.202334    3.483134   -1.337284    5.134665    5.039733    0.196559    0.938025    0.177726    0.100354   -0.092634    0.107073   -0.471471    1.102878    0.769137    0.094985    0.221898    0.206034    0.102006    0.066504    0.868312    3.890434    0.816105    2.258065    0.095753   -1.609044    0.061618    0.149372    1.231541   -0.955586    1.701926    0.135997    7.553989    1.834904    0.336916    0.228838   -1.959807    0.464218  -42.593622
 
 
 Eigenvectors and eigenvalues of the dynamical matrix
 ----------------------------------------------------
 
 
   1 f  =   66.225785 THz   416.108877 2PiTHz 2209.054392 cm-1   273.887714 meV
             X         Y         Z           dx          dy          dz
      2.162788  0.275742  6.589245     0.000130    0.000207    0.000440  
     -4.368160  2.206426  9.090759     0.130313    0.520309   -0.533822  
      0.767787 -1.507404  4.812934    -0.001205    0.003690    0.003286  
     -0.180130 -1.041827  5.124046     0.002317   -0.003143   -0.002203  
      0.703275 -1.926760  3.799110    -0.002104   -0.004954   -0.004546  
      1.076922 -2.291114  5.516334     0.000804   -0.000130    0.000187  
     -1.099424  5.142998  4.815610    -0.000158    0.001106   -0.000192  
     -4.198838 -3.355884  7.810850     0.000131    0.000385    0.000055  
     -3.336793 -0.842611  7.916637    -0.000682   -0.001511    0.000448  
     -1.683332  0.123718  9.790440     0.000003   -0.000402    0.000883  
     -1.721283  1.340114  2.462858     0.000086    0.000030    0.000145  
     -1.658970  1.067236  7.305861     0.003290   -0.001815   -0.001594  
     -0.886382  1.809593  4.889787     0.000062    0.000068   -0.000151  
     -0.794530  3.511478  6.924303     0.000016    0.000970   -0.000364  
     -0.744559 -1.389991  7.800502    -0.000188    0.000158    0.000076  
     -0.511081 -1.066991 11.912210    -0.000490    0.000355   -0.000054  
     -4.574959  1.428014  9.907608    -0.117672   -0.445126    0.463895  
      0.767671 -3.511149  7.726107    -0.000335   -0.000991   -0.001066  
      0.886889  5.516080  6.582860    -0.000258    0.000424   -0.000047  
      0.839020  1.151391  2.952119     0.000712   -0.000279   -0.000580  
      0.905691 -1.866828  9.835407     0.000071    0.000030    0.000084  
      0.946537  1.484189  6.784822    -0.000105   -0.000007   -0.000003  
      1.578046 -4.927882  9.818379    -0.000123   -0.000091   -0.000555  
      1.919114 -1.136237  7.528862    -0.000092   -0.000083    0.000139  
      1.822814 -0.458493  4.843009     0.000319    0.000066   -0.000612  
     -2.112116  1.004040 12.234918    -0.000552    0.000097   -0.000616  
     -5.835003 -1.318374  7.225100     0.000917    0.000792    0.000932  
     -1.660853  5.966816  7.202292     0.000051    0.000291   -0.000478  
      3.427975  1.195837  3.552196     0.000037   -0.000021   -0.000642  
      3.755711  0.867513  6.559133     0.000047   -0.000065   -0.000142  
      4.567696  3.377866  6.982545     0.000057    0.000064   -0.000005  
     -4.605311 -1.817566  8.162648     0.000027   -0.000261   -0.001017  
     -1.848110 -0.265023  8.211638     0.002230   -0.001013   -0.001415  
     -1.844040 -0.328702 11.348481     0.000915   -0.000531    0.000149  
     -0.640795  5.020253  6.362633    -0.000195   -0.001660    0.000943  
     -0.554945  1.953085  6.487406    -0.000570   -0.000329    0.000465  
     -0.512643  1.977083  3.322417    -0.000417   -0.000069    0.000094  
      0.738954 -1.952910  8.228938    -0.000008    0.000020   -0.000475  
      0.774010 -1.948614 11.439142     0.000123   -0.000151   -0.000068  
      0.936684 -5.004455  8.332259     0.000548    0.000485    0.001344  
      2.129588  0.288450  3.341592    -0.000675   -0.000411    0.001432  
      4.983073  1.873104  6.458328    -0.000179    0.000016    0.000355  
 
   2 f  =   58.836916 THz   369.683249 2PiTHz 1962.588281 cm-1   243.329825 meV
             X         Y         Z           dx          dy          dz
      2.162788  0.275742  6.589245     0.000979    0.001316    0.000555  
     -4.368160  2.206426  9.090759     0.001162    0.002952   -0.004954  
      0.767787 -1.507404  4.812934     0.341732   -0.362309   -0.172231  
     -0.180130 -1.041827  5.124046    -0.564378    0.307182    0.189297  
      0.703275 -1.926760  3.799110     0.005370    0.147179    0.359967  
      1.076922 -2.291114  5.516334    -0.109163    0.247218   -0.221199  
     -1.099424  5.142998  4.815610    -0.000146   -0.000102    0.000260  
     -4.198838 -3.355884  7.810850    -0.000024    0.000198   -0.000018  
     -3.336793 -0.842611  7.916637    -0.000678    0.000092    0.000208  
     -1.683332  0.123718  9.790440     0.000005    0.000076   -0.000224  
     -1.721283  1.340114  2.462858    -0.000161    0.000004   -0.000195  
     -1.658970  1.067236  7.305861     0.000135   -0.000090    0.000101  
     -0.886382  1.809593  4.889787    -0.000142   -0.000138   -0.000051  
     -0.794530  3.511478  6.924303     0.000219   -0.000062   -0.000095  
     -0.744559 -1.389991  7.800502    -0.000620    0.000450   -0.000005  
     -0.511081 -1.066991 11.912210     0.000200   -0.000152   -0.000135  
     -4.574959  1.428014  9.907608    -0.000670   -0.003083    0.003802  
      0.767671 -3.511149  7.726107     0.000550   -0.000846    0.000993  
      0.886889  5.516080  6.582860    -0.000404   -0.000186   -0.000004  
      0.839020  1.151391  2.952119     0.000188    0.000083   -0.000159  
      0.905691 -1.866828  9.835407     0.000107    0.000036   -0.000479  
      0.946537  1.484189  6.784822     0.000337   -0.000599    0.000307  
      1.578046 -4.927882  9.818379    -0.000171    0.000219    0.000002  
      1.919114 -1.136237  7.528862     0.001645    0.000723    0.002099  
      1.822814 -0.458493  4.843009    -0.009488    0.010718    0.006928  
     -2.112116  1.004040 12.234918    -0.000293    0.000621    0.000100  
     -5.835003 -1.318374  7.225100     0.000311    0.000050   -0.000017  
     -1.660853  5.966816  7.202292     0.001579   -0.000064   -0.001619  
      3.427975  1.195837  3.552196     0.000098   -0.000763    0.000390  
      3.755711  0.867513  6.559133    -0.000579   -0.000831    0.000238  
      4.567696  3.377866  6.982545    -0.000073   -0.000340   -0.000024  
     -4.605311 -1.817566  8.162648    -0.000111    0.000055    0.000170  
     -1.848110 -0.265023  8.211638     0.000629   -0.000045   -0.000378  
     -1.844040 -0.328702 11.348481    -0.000088    0.000099    0.000270  
     -0.640795  5.020253  6.362633     0.000429   -0.000083   -0.000354  
     -0.554945  1.953085  6.487406    -0.000070    0.000334    0.000076  
     -0.512643  1.977083  3.322417     0.000567   -0.000639    0.000536  
      0.738954 -1.952910  8.228938    -0.000776    0.000727   -0.000651  
      0.774010 -1.948614 11.439142    -0.000106    0.000006    0.000167  
      0.936684 -5.004455  8.332259     0.000148   -0.001112    0.000023  
      2.129588  0.288450  3.341592    -0.001230    0.000303   -0.000849  
      4.983073  1.873104  6.458328    -0.000115    0.000236   -0.000266  
 
   3 f  =   58.380893 THz   366.817971 2PiTHz 1947.376985 cm-1   241.443866 meV
             X         Y         Z           dx          dy          dz
      2.162788  0.275742  6.589245     0.001579    0.001765    0.001341  
     -4.368160  2.206426  9.090759     0.001103    0.001316   -0.002722  
      0.767787 -1.507404  4.812934    -0.113977    0.129241   -0.502286  
     -0.180130 -1.041827  5.124046     0.007503   -0.007350    0.014418  
      0.703275 -1.926760  3.799110     0.023856    0.192095    0.536408  
      1.076922 -2.291114  5.516334     0.188630   -0.434331    0.409584  
     -1.099424  5.142998  4.815610    -0.000343   -0.000118    0.000629  
     -4.198838 -3.355884  7.810850    -0.000112    0.000308   -0.000021  
     -3.336793 -0.842611  7.916637    -0.000020    0.000384    0.000041  
     -1.683332  0.123718  9.790440     0.000095    0.000120   -0.000357  
     -1.721283  1.340114  2.462858    -0.000503   -0.000093   -0.000083  
     -1.658970  1.067236  7.305861    -0.000124    0.000452    0.000125  
     -0.886382  1.809593  4.889787     0.000106   -0.000220    0.000583  
     -0.794530  3.511478  6.924303     0.000110   -0.000612   -0.000259  
     -0.744559 -1.389991  7.800502     0.000465   -0.000643    0.000443  
     -0.511081 -1.066991 11.912210    -0.000220    0.000216   -0.000066  
     -4.574959  1.428014  9.907608    -0.000831   -0.001890    0.002108  
      0.767671 -3.511149  7.726107    -0.000472    0.001388   -0.001285  
      0.886889  5.516080  6.582860    -0.000021    0.000340    0.000279  
      0.839020  1.151391  2.952119    -0.000578    0.000498    0.000791  
      0.905691 -1.866828  9.835407    -0.000046    0.000246    0.000147  
      0.946537  1.484189  6.784822     0.000718   -0.000277   -0.000247  
      1.578046 -4.927882  9.818379    -0.000042   -0.000147    0.000389  
      1.919114 -1.136237  7.528862     0.000835    0.000976   -0.001887  
      1.822814 -0.458493  4.843009     0.004460   -0.002804    0.020031  
     -2.112116  1.004040 12.234918     0.001208   -0.000996   -0.000238  
     -5.835003 -1.318374  7.225100    -0.000115   -0.000045   -0.000183  
     -1.660853  5.966816  7.202292     0.001609   -0.000011   -0.002066  
      3.427975  1.195837  3.552196    -0.000370   -0.000898    0.001272  
      3.755711  0.867513  6.559133     0.000146    0.000662    0.000463  
      4.567696  3.377866  6.982545    -0.000117   -0.000219   -0.000180  
     -4.605311 -1.817566  8.162648    -0.000108   -0.000154   -0.000024  
     -1.848110 -0.265023  8.211638    -0.000488    0.000198    0.000092  
     -1.844040 -0.328702 11.348481    -0.000235   -0.000057   -0.000119  
     -0.640795  5.020253  6.362633     0.000189    0.000141   -0.000205  
     -0.554945  1.953085  6.487406    -0.000232   -0.000242   -0.000569  
     -0.512643  1.977083  3.322417     0.000382    0.000362   -0.000794  
      0.738954 -1.952910  8.228938    -0.000105   -0.001640    0.000962  
      0.774010 -1.948614 11.439142     0.000086    0.000073    0.000297  
      0.936684 -5.004455  8.332259    -0.001060    0.000893   -0.000499  
      2.129588  0.288450  3.341592    -0.003235   -0.002664    0.000202  
      4.983073  1.873104  6.458328     0.000768    0.000110    0.000285  
 
   4 f  =   53.292152 THz   334.844463 2PiTHz 1777.634831 cm-1   220.398530 meV
             X         Y         Z           dx          dy          dz
      2.162788  0.275742  6.589245    -0.000487    0.000853    0.003248  
     -4.368160  2.206426  9.090759     0.000100   -0.001305   -0.001776  
      0.767787 -1.507404  4.812934    -0.223965   -0.186651   -0.008516  
     -0.180130 -1.041827  5.124046     0.506155   -0.237127   -0.159392  
      0.703275 -1.926760  3.799110     0.047010    0.213411    0.509571  
      1.076922 -2.291114  5.516334    -0.135213    0.374035   -0.333291  
     -1.099424  5.142998  4.815610    -0.000282    0.000313    0.001477  
     -4.198838 -3.355884  7.810850     0.000146   -0.000513   -0.000320  
     -3.336793 -0.842611  7.916637     0.000305    0.000531    0.000269  
     -1.683332  0.123718  9.790440    -0.000231   -0.000233   -0.000147  
     -1.721283  1.340114  2.462858    -0.001042    0.000982   -0.000894  
     -1.658970  1.067236  7.305861     0.000054   -0.000081   -0.000408  
     -0.886382  1.809593  4.889787     0.001337   -0.001417    0.001700  
     -0.794530  3.511478  6.924303     0.000014    0.000560   -0.000551  
     -0.744559 -1.389991  7.800502    -0.000208    0.000353   -0.000921  
     -0.511081 -1.066991 11.912210     0.000236   -0.000119   -0.000119  
     -4.574959  1.428014  9.907608    -0.000579   -0.001597    0.001760  
      0.767671 -3.511149  7.726107    -0.000007   -0.000171    0.000157  
      0.886889  5.516080  6.582860    -0.001429   -0.000309    0.000065  
      0.839020  1.151391  2.952119     0.003126   -0.000535    0.002056  
      0.905691 -1.866828  9.835407     0.000276    0.000165   -0.000193  
      0.946537  1.484189  6.784822     0.000917   -0.001469   -0.001468  
      1.578046 -4.927882  9.818379    -0.000957   -0.000329   -0.000318  
      1.919114 -1.136237  7.528862     0.001714    0.001108    0.000668  
      1.822814 -0.458493  4.843009     0.010184    0.010103    0.002887  
     -2.112116  1.004040 12.234918    -0.001234    0.000721    0.000409  
     -5.835003 -1.318374  7.225100    -0.000007    0.000096   -0.000065  
     -1.660853  5.966816  7.202292     0.001607    0.002035   -0.000666  
      3.427975  1.195837  3.552196    -0.003405   -0.002782    0.001888  
      3.755711  0.867513  6.559133    -0.003046   -0.002206   -0.000935  
      4.567696  3.377866  6.982545    -0.000286   -0.000601    0.000088  
     -4.605311 -1.817566  8.162648     0.000181    0.000489    0.000004  
     -1.848110 -0.265023  8.211638    -0.000475   -0.000000    0.000719  
     -1.844040 -0.328702 11.348481    -0.000050    0.000316    0.000162  
     -0.640795  5.020253  6.362633     0.001875   -0.001272   -0.001562  
     -0.554945  1.953085  6.487406     0.000553   -0.000848   -0.000649  
     -0.512643  1.977083  3.322417    -0.000502    0.000638   -0.000563  
      0.738954 -1.952910  8.228938    -0.000133    0.001149    0.002087  
      0.774010 -1.948614 11.439142    -0.000022   -0.000011   -0.000124  
      0.936684 -5.004455  8.332259     0.002549   -0.000613    0.000095  
      2.129588  0.288450  3.341592    -0.000955    0.003225   -0.007047  
      4.983073  1.873104  6.458328     0.001824    0.001040    0.000061  
 
   5 f  =   35.935753 THz   225.790998 2PiTHz 1198.687710 cm-1   148.618268 meV
             X         Y         Z           dx          dy          dz
      2.162788  0.275742  6.589245     0.078591    0.056821   -0.015019  
     -4.368160  2.206426  9.090759    -0.001087   -0.000916   -0.001126  
      0.767787 -1.507404  4.812934    -0.017365   -0.013506   -0.001946  
     -0.180130 -1.041827  5.124046    -0.004275    0.008990    0.000933  
      0.703275 -1.926760  3.799110     0.001486   -0.002663   -0.008777  
      1.076922 -2.291114  5.516334     0.007815   -0.005328   -0.001211  
     -1.099424  5.142998  4.815610     0.000845    0.001483    0.199600  
     -4.198838 -3.355884  7.810850     0.001165    0.044935    0.005477  
     -3.336793 -0.842611  7.916637     0.222869    0.126044    0.002316  
     -1.683332  0.123718  9.790440    -0.002717    0.004191   -0.098767  
     -1.721283  1.340114  2.462858    -0.054549    0.000686   -0.035826  
     -1.658970  1.067236  7.305861    -0.021779   -0.039384    0.030134  
     -0.886382  1.809593  4.889787    -0.001288   -0.001831    0.178738  
     -0.794530  3.511478  6.924303    -0.001698    0.025940    0.001599  
     -0.744559 -1.389991  7.800502     0.037353   -0.024770    0.001146  
     -0.511081 -1.066991 11.912210    -0.131206    0.077799   -0.003961  
     -4.574959  1.428014  9.907608     0.000833    0.000138    0.000989  
      0.767671 -3.511149  7.726107    -0.006443    0.088402   -0.004896  
      0.886889  5.516080  6.582860    -0.083365   -0.041780   -0.000767  
      0.839020  1.151391  2.952119     0.298609   -0.191901    0.013058  
      0.905691 -1.866828  9.835407    -0.005792    0.003589   -0.560600  
      0.946537  1.484189  6.784822     0.035688   -0.023044    0.006534  
      1.578046 -4.927882  9.818379    -0.011636   -0.000774   -0.105689  
      1.919114 -1.136237  7.528862    -0.005483   -0.018379    0.020505  
      1.822814 -0.458493  4.843009     0.014258    0.013801    0.004493  
     -2.112116  1.004040 12.234918    -0.029615    0.047775    0.036769  
     -5.835003 -1.318374  7.225100     0.050975   -0.002999    0.036732  
     -1.660853  5.966816  7.202292     0.001737   -0.014888   -0.015666  
      3.427975  1.195837  3.552196    -0.031324   -0.014959   -0.003375  
      3.755711  0.867513  6.559133    -0.286295   -0.182094    0.014715  
      4.567696  3.377866  6.982545    -0.001081   -0.061823   -0.000672  
     -4.605311 -1.817566  8.162648    -0.091833   -0.080092   -0.086894  
     -1.848110 -0.265023  8.211638    -0.096266    0.007029    0.015403  
     -1.844040 -0.328702 11.348481     0.090595   -0.039437    0.045877  
     -0.640795  5.020253  6.362633     0.012895    0.000695   -0.071962  
     -0.554945  1.953085  6.487406    -0.016234    0.006543   -0.085804  
     -0.512643  1.977083  3.322417    -0.076617    0.065090   -0.035467  
      0.738954 -1.952910  8.228938     0.012589   -0.016167    0.185886  
      0.774010 -1.948614 11.439142     0.023034   -0.029644    0.178958  
      0.936684 -5.004455  8.332259     0.054433   -0.046245    0.046979  
      2.129588  0.288450  3.341592    -0.115011    0.098159   -0.018043  
      4.983073  1.873104  6.458328     0.143310    0.126242    0.054165  
 
   6 f  =   35.795238 THz   224.908114 2PiTHz 1194.000618 cm-1   148.037143 meV
             X         Y         Z           dx          dy          dz
      2.162788  0.275742  6.589245     0.033681   -0.010891    0.017285  
     -4.368160  2.206426  9.090759    -0.000195    0.000230    0.001669  
      0.767787 -1.507404  4.812934    -0.021853   -0.022663    0.010777  
     -0.180130 -1.041827  5.124046    -0.006218    0.011064   -0.002695  
      0.703275 -1.926760  3.799110     0.001648    0.000542   -0.004036  
      1.076922 -2.291114  5.516334     0.007597   -0.007821    0.005918  
     -1.099424  5.142998  4.815610    -0.006238    0.003472    0.226086  
     -4.198838 -3.355884  7.810850    -0.006980    0.044880    0.004594  
     -3.336793 -0.842611  7.916637    -0.033573   -0.018818    0.005023  
     -1.683332  0.123718  9.790440     0.001771   -0.001348    0.089193  
     -1.721283  1.340114  2.462858    -0.010566    0.001785   -0.003518  
     -1.658970  1.067236  7.305861     0.025262    0.041436   -0.029897  
     -0.886382  1.809593  4.889787     0.000792    0.002608    0.075762  
     -0.794530  3.511478  6.924303    -0.006763    0.158641   -0.003984  
     -0.744559 -1.389991  7.800502    -0.028958    0.026089   -0.001309  
     -0.511081 -1.066991 11.912210     0.010414   -0.004407    0.003099  
     -4.574959  1.428014  9.907608    -0.000095   -0.001881   -0.001037  
      0.767671 -3.511149  7.726107    -0.003073    0.129650   -0.005191  
      0.886889  5.516080  6.582860    -0.115450   -0.064567    0.001841  
      0.839020  1.151391  2.952119     0.151369   -0.093867    0.006336  
      0.905691 -1.866828  9.835407    -0.000125    0.007352    0.294139  
      0.946537  1.484189  6.784822     0.002051    0.003263   -0.000539  
      1.578046 -4.927882  9.818379     0.008312    0.005464    0.123098  
      1.919114 -1.136237  7.528862     0.068574    0.082687   -0.065464  
      1.822814 -0.458493  4.843009     0.016695    0.017512   -0.005626  
     -2.112116  1.004040 12.234918     0.133030   -0.238814   -0.202636  
     -5.835003 -1.318374  7.225100    -0.065421    0.001516   -0.043586  
     -1.660853  5.966816  7.202292     0.092681   -0.193988   -0.172685  
      3.427975  1.195837  3.552196    -0.448573   -0.269134   -0.024911  
      3.755711  0.867513  6.559133    -0.144238   -0.090781    0.013632  
      4.567696  3.377866  6.982545    -0.011876    0.086814    0.002903  
     -4.605311 -1.817566  8.162648     0.070117   -0.027707   -0.071955  
     -1.848110 -0.265023  8.211638     0.014657   -0.033601   -0.030701  
     -1.844040 -0.328702 11.348481     0.006111    0.158750    0.033841  
     -0.640795  5.020253  6.362633    -0.023577    0.004752   -0.025288  
     -0.554945  1.953085  6.487406    -0.013831   -0.079863   -0.031138  
     -0.512643  1.977083  3.322417    -0.048734    0.027980   -0.014880  
      0.738954 -1.952910  8.228938    -0.043200   -0.110632   -0.086060  
      0.774010 -1.948614 11.439142     0.037442   -0.024407   -0.086791  
      0.936684 -5.004455  8.332259     0.050016    0.100193    0.043877  
      2.129588  0.288450  3.341592     0.110397    0.264844    0.098649  
      4.983073  1.873104  6.458328     0.101051    0.018875   -0.069757  
 
   7 f  =   35.642347 THz   223.947470 2PiTHz 1188.900717 cm-1   147.404836 meV
             X         Y         Z           dx          dy          dz
      2.162788  0.275742  6.589245    -0.060595   -0.040149    0.004509  
     -4.368160  2.206426  9.090759     0.000154   -0.001229    0.000844  
      0.767787 -1.507404  4.812934     0.012315    0.013675    0.001951  
     -0.180130 -1.041827  5.124046     0.000561   -0.006417   -0.000366  
      0.703275 -1.926760  3.799110    -0.005334    0.002287    0.003499  
      1.076922 -2.291114  5.516334    -0.006110    0.003089    0.001884  
     -1.099424  5.142998  4.815610    -0.009542    0.004736    0.149467  
     -4.198838 -3.355884  7.810850    -0.022804    0.207460    0.000563  
     -3.336793 -0.842611  7.916637    -0.108157   -0.056877   -0.001556  
     -1.683332  0.123718  9.790440    -0.004108   -0.003698    0.018666  
     -1.721283  1.340114  2.462858    -0.265458   -0.007833   -0.188710  
     -1.658970  1.067236  7.305861     0.025779    0.060221   -0.042105  
     -0.886382  1.809593  4.889787    -0.009704    0.009241    0.198367  
     -0.794530  3.511478  6.924303    -0.009295    0.137236    0.002024  
     -0.744559 -1.389991  7.800502    -0.000462   -0.000032    0.000282  
     -0.511081 -1.066991 11.912210     0.082026   -0.051416   -0.002554  
     -4.574959  1.428014  9.907608     0.000197   -0.000053    0.000187  
      0.767671 -3.511149  7.726107     0.009604   -0.190674    0.011926  
      0.886889  5.516080  6.582860    -0.190501   -0.101717   -0.002289  
      0.839020  1.151391  2.952119     0.280838   -0.182626    0.023134  
      0.905691 -1.866828  9.835407     0.004901   -0.009384    0.192267  
      0.946537  1.484189  6.784822    -0.039530    0.026724   -0.001386  
      1.578046 -4.927882  9.818379    -0.000473   -0.004650   -0.025311  
      1.919114 -1.136237  7.528862    -0.012141   -0.007678    0.003436  
      1.822814 -0.458493  4.843009    -0.005442   -0.008887   -0.006325  
     -2.112116  1.004040 12.234918    -0.093926    0.159392    0.140659  
     -5.835003 -1.318374  7.225100    -0.018542    0.003655   -0.016174  
     -1.660853  5.966816  7.202292     0.106101   -0.212185   -0.187646  
      3.427975  1.195837  3.552196     0.288004    0.169070    0.016719  
      3.755711  0.867513  6.559133     0.187692    0.115898   -0.015094  
      4.567696  3.377866  6.982545    -0.001232   -0.037201   -0.002908  
     -4.605311 -1.817566  8.162648     0.087224   -0.068176   -0.074878  
     -1.848110 -0.265023  8.211638     0.045154   -0.016499    0.026017  
     -1.844040 -0.328702 11.348481     0.057220   -0.003412   -0.080735  
     -0.640795  5.020253  6.362633     0.005634    0.046320    0.022896  
     -0.554945  1.953085  6.487406     0.003818   -0.095952   -0.074097  
     -0.512643  1.977083  3.322417     0.042230    0.020623    0.031542  
      0.738954 -1.952910  8.228938    -0.003068    0.086638   -0.057207  
      0.774010 -1.948614 11.439142    -0.028704    0.057358   -0.061232  
      0.936684 -5.004455  8.332259    -0.038805   -0.018071   -0.085141  
      2.129588  0.288450  3.341592    -0.276599    0.102970    0.036176  
      4.983073  1.873104  6.458328     0.014395   -0.094383    0.108247  
 
   8 f  =   35.610420 THz   223.746866 2PiTHz 1187.835743 cm-1   147.272796 meV
             X         Y         Z           dx          dy          dz
      2.162788  0.275742  6.589245     0.014575   -0.003104    0.032605  
     -4.368160  2.206426  9.090759    -0.000219    0.000614   -0.000112  
      0.767787 -1.507404  4.812934    -0.030922   -0.032219   -0.000962  
     -0.180130 -1.041827  5.124046    -0.003316    0.015018    0.004107  
      0.703275 -1.926760  3.799110     0.012953    0.008801   -0.015109  
      1.076922 -2.291114  5.516334     0.009757   -0.001565    0.011106  
     -1.099424  5.142998  4.815610     0.007368    0.004103   -0.180981  
     -4.198838 -3.355884  7.810850    -0.011861    0.123537   -0.001528  
     -3.336793 -0.842611  7.916637     0.069345    0.046707   -0.005216  
     -1.683332  0.123718  9.790440     0.000605    0.001959    0.041122  
     -1.721283  1.340114  2.462858    -0.106522    0.005485   -0.072760  
     -1.658970  1.067236  7.305861    -0.035536   -0.056607    0.043507  
     -0.886382  1.809593  4.889787     0.002563   -0.005093    0.084769  
     -0.794530  3.511478  6.924303     0.007764   -0.127595    0.002137  
     -0.744559 -1.389991  7.800502    -0.072937    0.053252   -0.000343  
     -0.511081 -1.066991 11.912210     0.011677   -0.003100    0.003295  
     -4.574959  1.428014  9.907608     0.001050    0.001134    0.000528  
      0.767671 -3.511149  7.726107     0.004338   -0.113198    0.009836  
      0.886889  5.516080  6.582860     0.247049    0.138377    0.006296  
      0.839020  1.151391  2.952119     0.378982   -0.244997    0.009543  
      0.905691 -1.866828  9.835407     0.000143    0.003727    0.319028  
      0.946537  1.484189  6.784822     0.098248   -0.047908    0.010827  
      1.578046 -4.927882  9.818379    -0.013551   -0.003878   -0.051876  
      1.919114 -1.136237  7.528862     0.049298    0.071014   -0.055839  
      1.822814 -0.458493  4.843009     0.021395    0.026191   -0.021673  
     -2.112116  1.004040 12.234918     0.018843   -0.038273   -0.028705  
     -5.835003 -1.318374  7.225100    -0.091707    0.010002   -0.063103  
     -1.660853  5.966816  7.202292    -0.182364    0.342183    0.297617  
      3.427975  1.195837  3.552196    -0.015888   -0.002818    0.002006  
      3.755711  0.867513  6.559133    -0.139125   -0.084757    0.002518  
      4.567696  3.377866  6.982545    -0.011127    0.088059   -0.006689  
     -4.605311 -1.817566  8.162648     0.007747   -0.091937    0.106607  
     -1.848110 -0.265023  8.211638     0.010104   -0.022629   -0.045548  
     -1.844040 -0.328702 11.348481    -0.102695   -0.046663   -0.002738  
     -0.640795  5.020253  6.362633     0.023705   -0.105568   -0.060006  
     -0.554945  1.953085  6.487406    -0.052211    0.101510   -0.051304  
     -0.512643  1.977083  3.322417    -0.104147    0.059762    0.032087  
      0.738954 -1.952910  8.228938    -0.014979   -0.011497   -0.072405  
      0.774010 -1.948614 11.439142     0.036745   -0.029824   -0.093398  
      0.936684 -5.004455  8.332259     0.022159    0.085585    0.015519  
      2.129588  0.288450  3.341592    -0.127821   -0.067604   -0.160193  
      4.983073  1.873104  6.458328     0.121450    0.003776    0.040188  
 
   9 f  =   35.220451 THz   221.296618 2PiTHz 1174.827777 cm-1   145.660015 meV
             X         Y         Z           dx          dy          dz
      2.162788  0.275742  6.589245    -0.034421   -0.035689   -0.006590  
     -4.368160  2.206426  9.090759    -0.001697   -0.000154   -0.001775  
      0.767787 -1.507404  4.812934     0.023921    0.021958   -0.001310  
     -0.180130 -1.041827  5.124046     0.004085   -0.008890   -0.002754  
      0.703275 -1.926760  3.799110    -0.006740   -0.001392    0.007968  
      1.076922 -2.291114  5.516334    -0.008483    0.005782   -0.004519  
     -1.099424  5.142998  4.815610     0.002533   -0.007530    0.275590  
     -4.198838 -3.355884  7.810850     0.002127   -0.174371    0.004278  
     -3.336793 -0.842611  7.916637     0.418043    0.236086    0.009423  
     -1.683332  0.123718  9.790440    -0.001616    0.003478    0.106592  
     -1.721283  1.340114  2.462858    -0.076479   -0.017632   -0.056349  
     -1.658970  1.067236  7.305861    -0.035677   -0.045224    0.035680  
     -0.886382  1.809593  4.889787    -0.007655   -0.005907    0.102517  
     -0.794530  3.511478  6.924303    -0.004611   -0.068099    0.007195  
     -0.744559 -1.389991  7.800502    -0.097450    0.064831    0.002092  
     -0.511081 -1.066991 11.912210    -0.199950    0.118254   -0.003800  
     -4.574959  1.428014  9.907608     0.002913   -0.000194    0.001416  
      0.767671 -3.511149  7.726107     0.001725   -0.059245    0.009342  
      0.886889  5.516080  6.582860     0.271519    0.144620    0.012980  
      0.839020  1.151391  2.952119    -0.090717    0.054736   -0.000976  
      0.905691 -1.866828  9.835407    -0.008319    0.002243    0.070114  
      0.946537  1.484189  6.784822    -0.091846    0.045335   -0.005717  
      1.578046 -4.927882  9.818379    -0.003334   -0.005933    0.015729  
      1.919114 -1.136237  7.528862    -0.030723   -0.024362    0.020756  
      1.822814 -0.458493  4.843009    -0.018972   -0.020775    0.009727  
     -2.112116  1.004040 12.234918     0.108736   -0.197607   -0.164872  
     -5.835003 -1.318374  7.225100    -0.182688   -0.019515   -0.114433  
     -1.660853  5.966816  7.202292     0.056291   -0.107636   -0.095411  
      3.427975  1.195837  3.552196     0.174532    0.097476    0.008978  
      3.755711  0.867513  6.559133     0.180879    0.110591   -0.008058  
      4.567696  3.377866  6.982545    -0.006792   -0.028459   -0.002194  
     -4.605311 -1.817566  8.162648    -0.074878   -0.072503   -0.013794  
     -1.848110 -0.265023  8.211638    -0.136479   -0.093531   -0.100695  
     -1.844040 -0.328702 11.348481    -0.032840   -0.011121    0.055160  
     -0.640795  5.020253  6.362633    -0.175103    0.030695   -0.108772  
     -0.554945  1.953085  6.487406     0.062743    0.019684   -0.038289  
     -0.512643  1.977083  3.322417     0.095236    0.079844   -0.037646  
      0.738954 -1.952910  8.228938     0.063604    0.008511   -0.028279  
      0.774010 -1.948614 11.439142     0.174823   -0.005016   -0.002715  
      0.936684 -5.004455  8.332259    -0.126567    0.065559    0.056260  
      2.129588  0.288450  3.341592    -0.042408   -0.014911    0.031039  
      4.983073  1.873104  6.458328    -0.058894   -0.056840    0.014361  
 
  10 f  =   35.005248 THz   219.944458 2PiTHz 1167.649380 cm-1   144.770007 meV
             X         Y         Z           dx          dy          dz
      2.162788  0.275742  6.589245     0.101217    0.022323   -0.008257  
     -4.368160  2.206426  9.090759    -0.001658   -0.001029    0.001087  
      0.767787 -1.507404  4.812934     0.012614    0.016096   -0.006758  
     -0.180130 -1.041827  5.124046     0.002444   -0.008952    0.001870  
      0.703275 -1.926760  3.799110    -0.005020   -0.005300    0.001697  
      1.076922 -2.291114  5.516334    -0.003457    0.007300   -0.005189  
     -1.099424  5.142998  4.815610    -0.001697    0.002375   -0.036668  
     -4.198838 -3.355884  7.810850     0.004871    0.102765   -0.003063  
     -3.336793 -0.842611  7.916637    -0.259366   -0.150231    0.002214  
     -1.683332  0.123718  9.790440    -0.002017   -0.005650    0.282219  
     -1.721283  1.340114  2.462858     0.123931    0.017677    0.090539  
     -1.658970  1.067236  7.305861     0.071978    0.108475   -0.085851  
     -0.886382  1.809593  4.889787    -0.001304    0.002853    0.061298  
     -0.794530  3.511478  6.924303     0.001081    0.009449   -0.005583  
     -0.744559 -1.389991  7.800502     0.051875   -0.024700    0.004324  
     -0.511081 -1.066991 11.912210    -0.189422    0.121871    0.003499  
     -4.574959  1.428014  9.907608     0.001979    0.000192   -0.000809  
      0.767671 -3.511149  7.726107     0.007514   -0.107720    0.000864  
      0.886889  5.516080  6.582860     0.176229    0.095655    0.009494  
      0.839020  1.151391  2.952119    -0.105536    0.068639    0.006896  
      0.905691 -1.866828  9.835407     0.000287    0.003511    0.026062  
      0.946537  1.484189  6.784822     0.045963   -0.012823    0.006218  
      1.578046 -4.927882  9.818379    -0.023799   -0.003263   -0.195852  
      1.919114 -1.136237  7.528862     0.066517    0.065193   -0.050111  
      1.822814 -0.458493  4.843009    -0.010168   -0.015094    0.049671  
     -2.112116  1.004040 12.234918     0.075952   -0.124402   -0.109719  
     -5.835003 -1.318374  7.225100     0.086371    0.010844    0.054042  
     -1.660853  5.966816  7.202292     0.087789   -0.149166   -0.130457  
      3.427975  1.195837  3.552196     0.306570    0.176450    0.017222  
      3.755711  0.867513  6.559133    -0.361366   -0.224276    0.020595  
      4.567696  3.377866  6.982545    -0.001662    0.103428   -0.005786  
     -4.605311 -1.817566  8.162648     0.065579    0.051435   -0.037290  
     -1.848110 -0.265023  8.211638     0.073647   -0.017131   -0.056550  
     -1.844040 -0.328702 11.348481     0.014674   -0.015249   -0.056676  
     -0.640795  5.020253  6.362633    -0.128009    0.022651    0.062587  
     -0.554945  1.953085  6.487406    -0.080420   -0.035125    0.018478  
     -0.512643  1.977083  3.322417    -0.017960   -0.104438   -0.076820  
      0.738954 -1.952910  8.228938    -0.080743    0.019184    0.033669  
      0.774010 -1.948614 11.439142     0.036337   -0.129818   -0.050767  
      0.936684 -5.004455  8.332259    -0.114387    0.052845    0.138699  
      2.129588  0.288450  3.341592    -0.099708   -0.043887    0.013256  
      4.983073  1.873104  6.458328     0.111432    0.115683    0.015246  
 
  11 f  =   34.801401 THz   218.663653 2PiTHz 1160.849794 cm-1   143.926966 meV
             X         Y         Z           dx          dy          dz
      2.162788  0.275742  6.589245    -0.107523    0.036369    0.005945  
     -4.368160  2.206426  9.090759    -0.000096   -0.000743    0.001311  
      0.767787 -1.507404  4.812934    -0.002506    0.000686    0.003577  
     -0.180130 -1.041827  5.124046     0.000794    0.003800    0.000384  
      0.703275 -1.926760  3.799110     0.003963    0.002463    0.002565  
      1.076922 -2.291114  5.516334    -0.000935   -0.001948   -0.000454  
     -1.099424  5.142998  4.815610    -0.001728    0.012383   -0.103497  
     -4.198838 -3.355884  7.810850    -0.003530    0.145858   -0.004839  
     -3.336793 -0.842611  7.916637    -0.078020   -0.043384   -0.001832  
     -1.683332  0.123718  9.790440    -0.007337    0.000644    0.087815  
     -1.721283  1.340114  2.462858    -0.062236   -0.014382   -0.039954  
     -1.658970  1.067236  7.305861    -0.154508   -0.305167    0.230992  
     -0.886382  1.809593  4.889787     0.015239    0.006537   -0.359402  
     -0.794530  3.511478  6.924303    -0.002556    0.423804   -0.029447  
     -0.744559 -1.389991  7.800502    -0.044731    0.018300    0.003679  
     -0.511081 -1.066991 11.912210    -0.191223    0.113794   -0.008256  
     -4.574959  1.428014  9.907608     0.002345   -0.000569   -0.001491  
      0.767671 -3.511149  7.726107     0.002165   -0.036704    0.005912  
      0.886889  5.516080  6.582860     0.119128    0.068625    0.005078  
      0.839020  1.151391  2.952119     0.113661   -0.074592   -0.000484  
      0.905691 -1.866828  9.835407    -0.004668   -0.000990   -0.133384  
      0.946537  1.484189  6.784822     0.171980   -0.096501    0.013118  
      1.578046 -4.927882  9.818379     0.000205   -0.006678    0.016193  
      1.919114 -1.136237  7.528862    -0.015612   -0.024808    0.019562  
      1.822814 -0.458493  4.843009     0.002239   -0.001299   -0.022109  
     -2.112116  1.004040 12.234918     0.066636   -0.123980   -0.106120  
     -5.835003 -1.318374  7.225100     0.158468   -0.000905    0.104109  
     -1.660853  5.966816  7.202292     0.015248   -0.039424   -0.037962  
      3.427975  1.195837  3.552196    -0.018883   -0.011370   -0.005338  
      3.755711  0.867513  6.559133     0.178699    0.102880   -0.009590  
      4.567696  3.377866  6.982545     0.008512   -0.079149   -0.000099  
     -4.605311 -1.817566  8.162648    -0.050630   -0.011930   -0.034797  
     -1.848110 -0.265023  8.211638     0.081785    0.151297   -0.143633  
     -1.844040 -0.328702 11.348481     0.043161   -0.009959    0.046167  
     -0.640795  5.020253  6.362633    -0.067297   -0.206574    0.104490  
     -0.554945  1.953085  6.487406     0.039844   -0.016022   -0.008212  
     -0.512643  1.977083  3.322417    -0.042423   -0.036947    0.197963  
      0.738954 -1.952910  8.228938     0.035152    0.011715    0.052443  
      0.774010 -1.948614 11.439142     0.010148   -0.038520   -0.016709  
      0.936684 -5.004455  8.332259    -0.039206    0.060575    0.032206  
      2.129588  0.288450  3.341592    -0.042076    0.056890    0.026874  
      4.983073  1.873104  6.458328    -0.066038   -0.022405    0.018209  
 
  12 f  =   34.294905 THz   215.481245 2PiTHz 1143.954907 cm-1   141.832268 meV
             X         Y         Z           dx          dy          dz
      2.162788  0.275742  6.589245    -0.057124    0.002349    0.012612  
     -4.368160  2.206426  9.090759     0.000732   -0.002952   -0.000524  
      0.767787 -1.507404  4.812934    -0.025291   -0.025182    0.007722  
     -0.180130 -1.041827  5.124046    -0.007076    0.006641    0.001523  
      0.703275 -1.926760  3.799110     0.006821    0.005694   -0.004270  
      1.076922 -2.291114  5.516334     0.003460   -0.010448    0.004556  
     -1.099424  5.142998  4.815610     0.001707   -0.007125    0.322137  
     -4.198838 -3.355884  7.810850     0.011276   -0.270068    0.000271  
     -3.336793 -0.842611  7.916637    -0.192028   -0.116982    0.008204  
     -1.683332  0.123718  9.790440     0.004658   -0.012649    0.368355  
     -1.721283  1.340114  2.462858     0.037282   -0.002222    0.032097  
     -1.658970  1.067236  7.305861     0.129601    0.209310   -0.161188  
     -0.886382  1.809593  4.889787     0.002224    0.000654   -0.162154  
     -0.794530  3.511478  6.924303    -0.001712    0.071964   -0.004835  
     -0.744559 -1.389991  7.800502     0.234032   -0.152926    0.002027  
     -0.511081 -1.066991 11.912210    -0.057543    0.034618    0.005764  
     -4.574959  1.428014  9.907608    -0.000725    0.002469    0.002789  
      0.767671 -3.511149  7.726107     0.007122   -0.075602    0.006794  
      0.886889  5.516080  6.582860     0.047191    0.023609    0.008239  
      0.839020  1.151391  2.952119     0.147371   -0.095875   -0.003318  
      0.905691 -1.866828  9.835407     0.001110   -0.001653   -0.154719  
      0.946537  1.484189  6.784822     0.061346   -0.028602    0.002023  
      1.578046 -4.927882  9.818379    -0.005092   -0.002896   -0.063341  
      1.919114 -1.136237  7.528862    -0.004637   -0.008724    0.007345  
      1.822814 -0.458493  4.843009     0.019734    0.029943   -0.050034  
     -2.112116  1.004040 12.234918    -0.018083    0.040433    0.032026  
     -5.835003 -1.318374  7.225100    -0.153284   -0.007310   -0.099354  
     -1.660853  5.966816  7.202292    -0.098415    0.176786    0.148393  
      3.427975  1.195837  3.552196    -0.085080   -0.048331   -0.012783  
      3.755711  0.867513  6.559133     0.166341    0.105401   -0.013759  
      4.567696  3.377866  6.982545    -0.002278   -0.036105    0.002350  
     -4.605311 -1.817566  8.162648     0.140715    0.138295   -0.062350  
     -1.848110 -0.265023  8.211638    -0.050792   -0.016812   -0.037490  
     -1.844040 -0.328702 11.348481     0.025012   -0.000846   -0.154071  
     -0.640795  5.020253  6.362633    -0.002215   -0.080846   -0.169135  
     -0.554945  1.953085  6.487406    -0.097101   -0.082352    0.107458  
     -0.512643  1.977083  3.322417    -0.064303    0.122996    0.041523  
      0.738954 -1.952910  8.228938    -0.092769    0.074915    0.027163  
      0.774010 -1.948614 11.439142     0.088795    0.021863    0.079136  
      0.936684 -5.004455  8.332259     0.042384    0.033738    0.005981  
      2.129588  0.288450  3.341592    -0.005577   -0.025904   -0.040568  
      4.983073  1.873104  6.458328    -0.103447   -0.039822    0.016111  
 
  13 f  =   34.090414 THz   214.196386 2PiTHz 1137.133800 cm-1   140.986559 meV
             X         Y         Z           dx          dy          dz
      2.162788  0.275742  6.589245    -0.059198   -0.116503    0.066698  
     -4.368160  2.206426  9.090759    -0.000491   -0.000300    0.000605  
      0.767787 -1.507404  4.812934    -0.024464   -0.025964   -0.002362  
     -0.180130 -1.041827  5.124046    -0.001089    0.010124    0.004540  
      0.703275 -1.926760  3.799110     0.004250    0.000531   -0.012069  
      1.076922 -2.291114  5.516334     0.008207    0.002142    0.008888  
     -1.099424  5.142998  4.815610     0.003241    0.002462    0.012277  
     -4.198838 -3.355884  7.810850     0.008395   -0.092139    0.001502  
     -3.336793 -0.842611  7.916637    -0.034799   -0.013857   -0.003266  
     -1.683332  0.123718  9.790440    -0.005890    0.007962   -0.017332  
     -1.721283  1.340114  2.462858    -0.158537   -0.012887   -0.119913  
     -1.658970  1.067236  7.305861     0.047550    0.097265   -0.072281  
     -0.886382  1.809593  4.889787     0.002156    0.000198    0.051610  
     -0.794530  3.511478  6.924303     0.004100   -0.116565    0.004173  
     -0.744559 -1.389991  7.800502    -0.174632    0.131565    0.002462  
     -0.511081 -1.066991 11.912210    -0.223323    0.134314   -0.007718  
     -4.574959  1.428014  9.907608    -0.000208    0.000120    0.000228  
      0.767671 -3.511149  7.726107     0.025475   -0.299698    0.023449  
      0.886889  5.516080  6.582860    -0.043574   -0.023339   -0.000766  
      0.839020  1.151391  2.952119    -0.085629    0.060516   -0.000842  
      0.905691 -1.866828  9.835407    -0.006388   -0.006469   -0.027186  
      0.946537  1.484189  6.784822     0.044746   -0.019428    0.004992  
      1.578046 -4.927882  9.818379     0.021235   -0.013539    0.180761  
      1.919114 -1.136237  7.528862     0.258523    0.316642   -0.240022  
      1.822814 -0.458493  4.843009     0.021208    0.018025    0.025954  
     -2.112116  1.004040 12.234918    -0.013561    0.037538    0.029634  
     -5.835003 -1.318374  7.225100     0.222894    0.005858    0.143082  
     -1.660853  5.966816  7.202292    -0.016737    0.051617    0.044469  
      3.427975  1.195837  3.552196    -0.100061   -0.064215   -0.000605  
      3.755711  0.867513  6.559133     0.036714    0.011923    0.005284  
      4.567696  3.377866  6.982545     0.023730   -0.341466    0.002359  
     -4.605311 -1.817566  8.162648    -0.089907    0.061935   -0.067742  
     -1.848110 -0.265023  8.211638     0.086055   -0.106958    0.017655  
     -1.844040 -0.328702 11.348481     0.117567   -0.067027    0.022759  
     -0.640795  5.020253  6.362633     0.025393    0.036447   -0.021072  
     -0.554945  1.953085  6.487406    -0.060266    0.022829    0.006030  
     -0.512643  1.977083  3.322417     0.100909    0.046754    0.017171  
      0.738954 -1.952910  8.228938    -0.111943   -0.065803    0.183050  
      0.774010 -1.948614 11.439142     0.006374    0.059331   -0.117049  
      0.936684 -5.004455  8.332259    -0.008038    0.145172   -0.133885  
      2.129588  0.288450  3.341592     0.071979   -0.016948   -0.021124  
      4.983073  1.873104  6.458328     0.040729    0.107786    0.017597  
 
  14 f  =   33.961691 THz   213.387598 2PiTHz 1132.840076 cm-1   140.454205 meV
             X         Y         Z           dx          dy          dz
      2.162788  0.275742  6.589245     0.057534   -0.029936    0.014488  
     -4.368160  2.206426  9.090759    -0.000977   -0.001161    0.001236  
      0.767787 -1.507404  4.812934    -0.009695   -0.012548    0.015893  
     -0.180130 -1.041827  5.124046    -0.007174    0.001153   -0.005872  
      0.703275 -1.926760  3.799110     0.006949    0.013676    0.003068  
      1.076922 -2.291114  5.516334    -0.002146   -0.011908    0.007797  
     -1.099424  5.142998  4.815610     0.003046   -0.003217    0.120049  
     -4.198838 -3.355884  7.810850     0.006000   -0.038056    0.002782  
     -3.336793 -0.842611  7.916637     0.092137    0.054168   -0.004275  
     -1.683332  0.123718  9.790440    -0.004576    0.004939   -0.072880  
     -1.721283  1.340114  2.462858     0.376876    0.026038    0.281083  
     -1.658970  1.067236  7.305861    -0.025228   -0.029081    0.021778  
     -0.886382  1.809593  4.889787    -0.004984   -0.001858   -0.060586  
     -0.794530  3.511478  6.924303    -0.001061    0.069314   -0.002390  
     -0.744559 -1.389991  7.800502    -0.197893    0.128874   -0.003188  
     -0.511081 -1.066991 11.912210    -0.151599    0.094551   -0.010585  
     -4.574959  1.428014  9.907608     0.001548    0.000108    0.000332  
      0.767671 -3.511149  7.726107     0.024713   -0.321221    0.009027  
      0.886889  5.516080  6.582860    -0.133460   -0.068623   -0.003068  
      0.839020  1.151391  2.952119     0.096362   -0.064237   -0.003381  
      0.905691 -1.866828  9.835407    -0.000772   -0.002812    0.175319  
      0.946537  1.484189  6.784822    -0.239165    0.121940   -0.028909  
      1.578046 -4.927882  9.818379    -0.017136    0.001901   -0.319700  
      1.919114 -1.136237  7.528862    -0.053693   -0.053591    0.034628  
      1.822814 -0.458493  4.843009     0.012641    0.024113   -0.082927  
     -2.112116  1.004040 12.234918    -0.054271    0.122192    0.097099  
     -5.835003 -1.318374  7.225100     0.136134    0.001925    0.081237  
     -1.660853  5.966816  7.202292    -0.016236    0.031729    0.022500  
      3.427975  1.195837  3.552196    -0.082625   -0.043400   -0.017068  
      3.755711  0.867513  6.559133     0.013509    0.016771   -0.016511  
      4.567696  3.377866  6.982545    -0.002449    0.073306   -0.002829  
     -4.605311 -1.817566  8.162648    -0.083577    0.006130   -0.071481  
     -1.848110 -0.265023  8.211638     0.045597   -0.062685   -0.002182  
     -1.844040 -0.328702 11.348481     0.114730   -0.073921    0.001829  
     -0.640795  5.020253  6.362633     0.053061   -0.011345   -0.040702  
     -0.554945  1.953085  6.487406     0.154125   -0.058957    0.034568  
     -0.512643  1.977083  3.322417    -0.190568   -0.033134   -0.087337  
      0.738954 -1.952910  8.228938     0.109021    0.113824   -0.026124  
      0.774010 -1.948614 11.439142     0.002855   -0.083413   -0.096314  
      0.936684 -5.004455  8.332259     0.094075    0.111384    0.057442  
      2.129588  0.288450  3.341592    -0.008373    0.011186    0.028909  
      4.983073  1.873104  6.458328    -0.171877    0.008258    0.010154  
 
  15 f  =   33.693448 THz   211.702176 2PiTHz 1123.892441 cm-1   139.344841 meV
             X         Y         Z           dx          dy          dz
      2.162788  0.275742  6.589245    -0.031504   -0.044923   -0.011153  
     -4.368160  2.206426  9.090759    -0.001479    0.001739    0.001618  
      0.767787 -1.507404  4.812934     0.011398    0.008775    0.001360  
     -0.180130 -1.041827  5.124046     0.003330   -0.000979   -0.001401  
      0.703275 -1.926760  3.799110     0.001009    0.002868    0.004250  
      1.076922 -2.291114  5.516334    -0.002802    0.000501   -0.002212  
     -1.099424  5.142998  4.815610     0.003491    0.003812   -0.227799  
     -4.198838 -3.355884  7.810850    -0.010975    0.210286   -0.001952  
     -3.336793 -0.842611  7.916637    -0.201505   -0.115993   -0.003358  
     -1.683332  0.123718  9.790440     0.002112    0.001385    0.031776  
     -1.721283  1.340114  2.462858     0.002805   -0.001909    0.006948  
     -1.658970  1.067236  7.305861     0.079594    0.151026   -0.114787  
     -0.886382  1.809593  4.889787    -0.015621   -0.000458    0.304763  
     -0.794530  3.511478  6.924303     0.000482   -0.264992    0.015877  
     -0.744559 -1.389991  7.800502    -0.033422    0.026996    0.008326  
     -0.511081 -1.066991 11.912210    -0.113502    0.069579    0.005926  
     -4.574959  1.428014  9.907608     0.001216   -0.000617   -0.001804  
      0.767671 -3.511149  7.726107    -0.003356    0.099394    0.002290  
      0.886889  5.516080  6.582860     0.116851    0.067008    0.002798  
      0.839020  1.151391  2.952119     0.159191   -0.101679    0.007153  
      0.905691 -1.866828  9.835407    -0.001489    0.000434   -0.258971  
      0.946537  1.484189  6.784822    -0.211159    0.105598   -0.018787  
      1.578046 -4.927882  9.818379    -0.002242    0.001123   -0.018637  
      1.919114 -1.136237  7.528862    -0.073027   -0.085636    0.068243  
      1.822814 -0.458493  4.843009    -0.016965   -0.012340   -0.016675  
     -2.112116  1.004040 12.234918     0.122525   -0.210940   -0.180016  
     -5.835003 -1.318374  7.225100     0.160896    0.007292    0.107508  
     -1.660853  5.966816  7.202292    -0.008598    0.019043    0.013394  
      3.427975  1.195837  3.552196    -0.134928   -0.074705   -0.008208  
      3.755711  0.867513  6.559133     0.327529    0.206233   -0.021103  
      4.567696  3.377866  6.982545    -0.005659    0.052169    0.009435  
     -4.605311 -1.817566  8.162648     0.003198   -0.003912    0.011271  
     -1.848110 -0.265023  8.211638     0.077125   -0.054870    0.047222  
     -1.844040 -0.328702 11.348481    -0.020042    0.031014    0.064955  
     -0.640795  5.020253  6.362633    -0.007653    0.084006    0.040623  
     -0.554945  1.953085  6.487406     0.034938    0.004389   -0.022407  
     -0.512643  1.977083  3.322417    -0.033275   -0.039433   -0.091071  
      0.738954 -1.952910  8.228938     0.063862   -0.001989    0.047948  
      0.774010 -1.948614 11.439142    -0.029701   -0.075324    0.043612  
      0.936684 -5.004455  8.332259    -0.020711    0.044052    0.090111  
      2.129588  0.288450  3.341592    -0.008586    0.067570   -0.012652  
      4.983073  1.873104  6.458328    -0.144147   -0.133945    0.006300  
 
  16 f  =   32.890244 THz   206.655497 2PiTHz 1097.100441 cm-1   136.023057 meV
             X         Y         Z           dx          dy          dz
      2.162788  0.275742  6.589245    -0.001089    0.030444   -0.010290  
     -4.368160  2.206426  9.090759    -0.000147   -0.000211   -0.000332  
      0.767787 -1.507404  4.812934    -0.011517   -0.010346    0.000563  
     -0.180130 -1.041827  5.124046    -0.001698    0.003930   -0.000025  
      0.703275 -1.926760  3.799110     0.000032   -0.003912   -0.001715  
      1.076922 -2.291114  5.516334     0.003630   -0.003940    0.000759  
     -1.099424  5.142998  4.815610    -0.014337    0.006932   -0.054809  
     -4.198838 -3.355884  7.810850     0.001851    0.027312   -0.003441  
     -3.336793 -0.842611  7.916637    -0.031557   -0.017721   -0.001903  
     -1.683332  0.123718  9.790440    -0.005615   -0.016204    0.001410  
     -1.721283  1.340114  2.462858    -0.063366   -0.002296   -0.048976  
     -1.658970  1.067236  7.305861     0.000645    0.001740   -0.001727  
     -0.886382  1.809593  4.889787     0.001955   -0.001250    0.030576  
     -0.794530  3.511478  6.924303    -0.016774   -0.088855    0.005346  
     -0.744559 -1.389991  7.800502     0.002258    0.000460    0.002878  
     -0.511081 -1.066991 11.912210     0.001520   -0.019610   -0.001441  
     -4.574959  1.428014  9.907608     0.000496    0.000707    0.000494  
      0.767671 -3.511149  7.726107     0.027621   -0.139987   -0.000067  
      0.886889  5.516080  6.582860     0.453415    0.252991    0.012758  
      0.839020  1.151391  2.952119    -0.019002    0.031625    0.006274  
      0.905691 -1.866828  9.835407     0.002264    0.000519   -0.028375  
      0.946537  1.484189  6.784822     0.074021   -0.035945    0.007223  
      1.578046 -4.927882  9.818379     0.020667    0.003405   -0.101397  
      1.919114 -1.136237  7.528862    -0.057984   -0.062038    0.052943  
      1.822814 -0.458493  4.843009     0.012638    0.019281    0.013074  
     -2.112116  1.004040 12.234918    -0.166369    0.315342    0.269399  
     -5.835003 -1.318374  7.225100    -0.029480    0.002881   -0.019860  
     -1.660853  5.966816  7.202292     0.112772   -0.222142   -0.202609  
      3.427975  1.195837  3.552196    -0.304235   -0.181853   -0.020760  
      3.755711  0.867513  6.559133    -0.018997   -0.009905   -0.000334  
      4.567696  3.377866  6.982545    -0.000946    0.029446   -0.001658  
     -4.605311 -1.817566  8.162648     0.018332   -0.007139    0.035116  
     -1.848110 -0.265023  8.211638     0.012124    0.003974    0.004320  
     -1.844040 -0.328702 11.348481    -0.111333   -0.235030   -0.083252  
     -0.640795  5.020253  6.362633    -0.208926    0.019300    0.035336  
     -0.554945  1.953085  6.487406    -0.049466    0.053213   -0.009592  
     -0.512643  1.977083  3.322417     0.025905   -0.003433    0.007833  
      0.738954 -1.952910  8.228938     0.036328    0.085449   -0.004378  
      0.774010 -1.948614 11.439142     0.001993   -0.010905    0.019484  
      0.936684 -5.004455  8.332259     0.161316   -0.004040   -0.084625  
      2.129588  0.288450  3.341592     0.113245    0.169941    0.095693  
      4.983073  1.873104  6.458328     0.021014   -0.013609    0.058467  
 
  17 f  =   32.460597 THz   203.955949 2PiTHz 1082.768982 cm-1   134.246184 meV
             X         Y         Z           dx          dy          dz
      2.162788  0.275742  6.589245     0.084816    0.095000   -0.061960  
     -4.368160  2.206426  9.090759    -0.000607    0.000334    0.000963  
      0.767787 -1.507404  4.812934     0.002861    0.002920    0.010292  
     -0.180130 -1.041827  5.124046    -0.007512   -0.007518   -0.005162  
      0.703275 -1.926760  3.799110     0.001551    0.005931    0.006246  
      1.076922 -2.291114  5.516334    -0.005008   -0.007541    0.001889  
     -1.099424  5.142998  4.815610     0.007133   -0.000632    0.088625  
     -4.198838 -3.355884  7.810850     0.013457   -0.048277   -0.002688  
     -3.336793 -0.842611  7.916637    -0.157866   -0.089823   -0.002783  
     -1.683332  0.123718  9.790440     0.006175   -0.000991    0.026509  
     -1.721283  1.340114  2.462858    -0.268581   -0.012861   -0.210296  
     -1.658970  1.067236  7.305861     0.001060   -0.009263    0.004599  
     -0.886382  1.809593  4.889787     0.007009    0.002038    0.117384  
     -0.794530  3.511478  6.924303     0.003580    0.067825   -0.008649  
     -0.744559 -1.389991  7.800502    -0.020919    0.009005   -0.007335  
     -0.511081 -1.066991 11.912210    -0.215119    0.131742   -0.020261  
     -4.574959  1.428014  9.907608     0.000758    0.000174   -0.000226  
      0.767671 -3.511149  7.726107     0.004530   -0.012599   -0.015041  
      0.886889  5.516080  6.582860    -0.028771   -0.024997   -0.001017  
      0.839020  1.151391  2.952119    -0.131619    0.093207   -0.010634  
      0.905691 -1.866828  9.835407     0.008804   -0.000498    0.111999  
      0.946537  1.484189  6.784822    -0.138693    0.080131   -0.021648  
      1.578046 -4.927882  9.818379     0.016764    0.003317    0.101184  
      1.919114 -1.136237  7.528862    -0.303278   -0.360247    0.275983  
      1.822814 -0.458493  4.843009     0.014927    0.008796   -0.053435  
     -2.112116  1.004040 12.234918     0.007313   -0.005134   -0.006328  
     -5.835003 -1.318374  7.225100     0.101694    0.002510    0.049658  
     -1.660853  5.966816  7.202292    -0.073661    0.149495    0.136081  
      3.427975  1.195837  3.552196    -0.075014   -0.050088   -0.008719  
      3.755711  0.867513  6.559133    -0.170068   -0.110656    0.009402  
      4.567696  3.377866  6.982545     0.020165   -0.145760   -0.012786  
     -4.605311 -1.817566  8.162648     0.015406    0.060860   -0.067773  
     -1.848110 -0.265023  8.211638     0.053931    0.026876   -0.004546  
     -1.844040 -0.328702 11.348481     0.096931   -0.028580    0.024413  
     -0.640795  5.020253  6.362633     0.036953   -0.054521   -0.055440  
     -0.554945  1.953085  6.487406     0.078751   -0.056371   -0.030405  
     -0.512643  1.977083  3.322417     0.146280    0.044260    0.019910  
      0.738954 -1.952910  8.228938     0.218019    0.163925   -0.168129  
      0.774010 -1.948614 11.439142     0.045171   -0.003447   -0.070157  
      0.936684 -5.004455  8.332259     0.006074   -0.001973   -0.035581  
      2.129588  0.288450  3.341592     0.090733   -0.080961   -0.015621  
      4.983073  1.873104  6.458328     0.165017    0.081920    0.048433  
 
  18 f  =   32.208977 THz   202.374973 2PiTHz 1074.375838 cm-1   133.205567 meV
             X         Y         Z           dx          dy          dz
      2.162788  0.275742  6.589245     0.011940   -0.011502    0.009580  
     -4.368160  2.206426  9.090759    -0.000216   -0.000376    0.000089  
      0.767787 -1.507404  4.812934    -0.009360   -0.005606    0.002031  
     -0.180130 -1.041827  5.124046    -0.004185    0.001839   -0.000103  
      0.703275 -1.926760  3.799110     0.006264    0.005332   -0.002621  
      1.076922 -2.291114  5.516334     0.003999   -0.000976    0.002124  
     -1.099424  5.142998  4.815610     0.003682   -0.003775   -0.165532  
     -4.198838 -3.355884  7.810850    -0.001033    0.073009    0.003071  
     -3.336793 -0.842611  7.916637     0.069706    0.035025    0.000932  
     -1.683332  0.123718  9.790440    -0.002811   -0.001359    0.245726  
     -1.721283  1.340114  2.462858    -0.084753   -0.009073   -0.075809  
     -1.658970  1.067236  7.305861    -0.018470   -0.037920    0.007817  
     -0.886382  1.809593  4.889787     0.003624   -0.006696    0.212997  
     -0.794530  3.511478  6.924303     0.001859    0.250040   -0.016514  
     -0.744559 -1.389991  7.800502    -0.139395    0.103128    0.012043  
     -0.511081 -1.066991 11.912210     0.232567   -0.129451    0.022729  
     -4.574959  1.428014  9.907608     0.000638   -0.000007   -0.000017  
      0.767671 -3.511149  7.726107     0.037434   -0.421226    0.044010  
      0.886889  5.516080  6.582860    -0.124740   -0.065391   -0.002548  
      0.839020  1.151391  2.952119    -0.184672    0.124816   -0.013255  
      0.905691 -1.866828  9.835407     0.002399    0.009228   -0.264862  
      0.946537  1.484189  6.784822    -0.033445    0.014216   -0.010607  
      1.578046 -4.927882  9.818379     0.001844    0.006256   -0.087830  
      1.919114 -1.136237  7.528862     0.009824    0.019580    0.008216  
      1.822814 -0.458493  4.843009     0.014512    0.002698   -0.014536  
     -2.112116  1.004040 12.234918     0.043335   -0.049568   -0.067857  
     -5.835003 -1.318374  7.225100    -0.207233   -0.002261   -0.110767  
     -1.660853  5.966816  7.202292    -0.019516    0.055201    0.066447  
      3.427975  1.195837  3.552196    -0.106328   -0.062973   -0.008499  
      3.755711  0.867513  6.559133    -0.025857   -0.020763   -0.001129  
      4.567696  3.377866  6.982545    -0.016044    0.174495    0.014144  
     -4.605311 -1.817566  8.162648     0.049967   -0.075430    0.103320  
     -1.848110 -0.265023  8.211638     0.021717   -0.062978   -0.105333  
     -1.844040 -0.328702 11.348481    -0.051347    0.113207   -0.109911  
     -0.640795  5.020253  6.362633     0.068518   -0.093726    0.076093  
     -0.554945  1.953085  6.487406     0.026844   -0.082150   -0.087359  
     -0.512643  1.977083  3.322417     0.090714   -0.031012   -0.061689  
      0.738954 -1.952910  8.228938     0.045761    0.113739    0.121803  
      0.774010 -1.948614 11.439142    -0.015072    0.003073    0.157787  
      0.936684 -5.004455  8.332259     0.002289    0.194931   -0.004898  
      2.129588  0.288450  3.341592     0.110120   -0.045848    0.009972  
      4.983073  1.873104  6.458328     0.052836   -0.063842    0.041827  
 
  19 f  =   32.101503 THz   201.699693 2PiTHz 1070.790884 cm-1   132.761090 meV
             X         Y         Z           dx          dy          dz
      2.162788  0.275742  6.589245    -0.091966    0.021066    0.010916  
     -4.368160  2.206426  9.090759    -0.000261   -0.000103    0.000018  
      0.767787 -1.507404  4.812934    -0.002413    0.001080   -0.003431  
     -0.180130 -1.041827  5.124046    -0.001209    0.001889    0.000504  
      0.703275 -1.926760  3.799110    -0.001447   -0.005959   -0.000171  
      1.076922 -2.291114  5.516334     0.002374    0.001486   -0.004039  
     -1.099424  5.142998  4.815610    -0.002651   -0.002488   -0.031662  
     -4.198838 -3.355884  7.810850     0.000967    0.103101   -0.008844  
     -3.336793 -0.842611  7.916637     0.116668    0.070285    0.002428  
     -1.683332  0.123718  9.790440    -0.002113   -0.005133    0.067391  
     -1.721283  1.340114  2.462858     0.029529   -0.006147    0.011181  
     -1.658970  1.067236  7.305861    -0.003722   -0.006924   -0.014781  
     -0.886382  1.809593  4.889787    -0.004142   -0.010472    0.425799  
     -0.794530  3.511478  6.924303    -0.000637    0.230674   -0.033428  
     -0.744559 -1.389991  7.800502     0.159381   -0.117926   -0.011846  
     -0.511081 -1.066991 11.912210    -0.211537    0.126902   -0.017928  
     -4.574959  1.428014  9.907608     0.000452    0.000060   -0.000419  
      0.767671 -3.511149  7.726107    -0.012028    0.222864   -0.022779  
      0.886889  5.516080  6.582860    -0.076209   -0.054149    0.000241  
      0.839020  1.151391  2.952119    -0.176235    0.113423   -0.021391  
      0.905691 -1.866828  9.835407    -0.001530   -0.007409    0.164684  
      0.946537  1.484189  6.784822     0.270629   -0.149710    0.017830  
      1.578046 -4.927882  9.818379    -0.016905   -0.005604   -0.249910  
      1.919114 -1.136237  7.528862     0.038055    0.050483   -0.052638  
      1.822814 -0.458493  4.843009     0.002630   -0.005786    0.017683  
     -2.112116  1.004040 12.234918    -0.047305    0.106712    0.099725  
     -5.835003 -1.318374  7.225100     0.076585   -0.003515    0.043832  
     -1.660853  5.966816  7.202292    -0.040470    0.090381    0.091838  
      3.427975  1.195837  3.552196    -0.060962   -0.053838   -0.004071  
      3.755711  0.867513  6.559133     0.152521    0.102716   -0.007270  
      4.567696  3.377866  6.982545    -0.006502    0.039948   -0.004636  
     -4.605311 -1.817566  8.162648    -0.055609   -0.062928   -0.022632  
     -1.848110 -0.265023  8.211638    -0.092208    0.036193   -0.017318  
     -1.844040 -0.328702 11.348481     0.120870   -0.061147   -0.030467  
     -0.640795  5.020253  6.362633     0.043106   -0.113081    0.029728  
     -0.554945  1.953085  6.487406    -0.169625   -0.026480   -0.168781  
     -0.512643  1.977083  3.322417     0.056260   -0.054485   -0.158302  
      0.738954 -1.952910  8.228938    -0.094025   -0.067612   -0.054302  
      0.774010 -1.948614 11.439142     0.043022   -0.071462   -0.086811  
      0.936684 -5.004455  8.332259     0.084943   -0.099343    0.095568  
      2.129588  0.288450  3.341592     0.101758   -0.059575   -0.016191  
      4.983073  1.873104  6.458328    -0.085753   -0.065868    0.074242  
 
  20 f  =   32.007539 THz   201.109299 2PiTHz 1067.656582 cm-1   132.372486 meV
             X         Y         Z           dx          dy          dz
      2.162788  0.275742  6.589245    -0.003178    0.054872   -0.022374  
     -4.368160  2.206426  9.090759     0.000379   -0.000408    0.000073  
      0.767787 -1.507404  4.812934    -0.003700   -0.006376    0.003184  
     -0.180130 -1.041827  5.124046    -0.001037   -0.000758   -0.000009  
      0.703275 -1.926760  3.799110    -0.001352    0.000123    0.000697  
      1.076922 -2.291114  5.516334    -0.002692   -0.005049    0.001621  
     -1.099424  5.142998  4.815610    -0.006923    0.007455   -0.513221  
     -4.198838 -3.355884  7.810850    -0.005952   -0.230753    0.020023  
     -3.336793 -0.842611  7.916637     0.253541    0.145353    0.015554  
     -1.683332  0.123718  9.790440    -0.001762   -0.006845    0.255266  
     -1.721283  1.340114  2.462858    -0.027605    0.006368   -0.012010  
     -1.658970  1.067236  7.305861     0.090205    0.171638   -0.138715  
     -0.886382  1.809593  4.889787    -0.003477    0.005326   -0.140509  
     -0.794530  3.511478  6.924303     0.004890   -0.066014    0.022917  
     -0.744559 -1.389991  7.800502     0.073089   -0.062279   -0.010656  
     -0.511081 -1.066991 11.912210    -0.112785    0.081627   -0.013288  
     -4.574959  1.428014  9.907608    -0.000344    0.000610    0.000293  
      0.767671 -3.511149  7.726107     0.003655   -0.037743   -0.005279  
      0.886889  5.516080  6.582860    -0.194634   -0.102776    0.002690  
      0.839020  1.151391  2.952119     0.145807   -0.082477    0.013811  
      0.905691 -1.866828  9.835407     0.004017    0.000244    0.068424  
      0.946537  1.484189  6.784822     0.105037   -0.048782    0.013221  
      1.578046 -4.927882  9.818379     0.001721    0.001530   -0.000454  
      1.919114 -1.136237  7.528862    -0.109891   -0.123100    0.095597  
      1.822814 -0.458493  4.843009     0.002209    0.019105   -0.003306  
     -2.112116  1.004040 12.234918     0.017663   -0.002405   -0.015639  
     -5.835003 -1.318374  7.225100     0.015549   -0.003499    0.030474  
     -1.660853  5.966816  7.202292     0.084077   -0.141270   -0.117300  
      3.427975  1.195837  3.552196    -0.033067   -0.010504   -0.001185  
      3.755711  0.867513  6.559133    -0.030454   -0.013587    0.002523  
      4.567696  3.377866  6.982545     0.012014   -0.111000   -0.005735  
     -4.605311 -1.817566  8.162648    -0.146660    0.038534    0.180627  
     -1.848110 -0.265023  8.211638    -0.142458   -0.094994   -0.040352  
     -1.844040 -0.328702 11.348481     0.105899    0.037569   -0.079111  
     -0.640795  5.020253  6.362633     0.079747    0.073581    0.210462  
     -0.554945  1.953085  6.487406    -0.107824   -0.002429    0.085039  
     -0.512643  1.977083  3.322417    -0.026566    0.098861    0.047738  
      0.738954 -1.952910  8.228938     0.041240    0.081573   -0.069758  
      0.774010 -1.948614 11.439142     0.034822    0.011112   -0.042668  
      0.936684 -5.004455  8.332259    -0.002587    0.016761    0.005118  
      2.129588  0.288450  3.341592    -0.050562    0.099950    0.039559  
      4.983073  1.873104  6.458328     0.005574    0.047741    0.011884  
 
  21 f  =   31.799799 THz   199.804030 2PiTHz 1060.727117 cm-1   131.513342 meV
             X         Y         Z           dx          dy          dz
      2.162788  0.275742  6.589245     0.097321   -0.127626    0.020644  
     -4.368160  2.206426  9.090759     0.000271    0.000360   -0.000017  
      0.767787 -1.507404  4.812934     0.007729    0.010013   -0.000107  
     -0.180130 -1.041827  5.124046    -0.002066   -0.004719    0.000234  
      0.703275 -1.926760  3.799110     0.002087    0.003174    0.001780  
      1.076922 -2.291114  5.516334     0.000047    0.002632   -0.002414  
     -1.099424  5.142998  4.815610    -0.006131   -0.005757   -0.216137  
     -4.198838 -3.355884  7.810850     0.001003   -0.157586    0.012002  
     -3.336793 -0.842611  7.916637     0.017685    0.023321    0.005688  
     -1.683332  0.123718  9.790440    -0.003767   -0.003290    0.082003  
     -1.721283  1.340114  2.462858    -0.101811   -0.001843   -0.075481  
     -1.658970  1.067236  7.305861    -0.025039   -0.039034    0.025631  
     -0.886382  1.809593  4.889787     0.001884   -0.001647    0.039866  
     -0.794530  3.511478  6.924303    -0.000895    0.270603   -0.005432  
     -0.744559 -1.389991  7.800502     0.173257   -0.118210   -0.003295  
     -0.511081 -1.066991 11.912210    -0.058834    0.029592   -0.002366  
     -4.574959  1.428014  9.907608    -0.000122   -0.000089   -0.000361  
      0.767671 -3.511149  7.726107    -0.016738    0.186881   -0.014172  
      0.886889  5.516080  6.582860     0.118502    0.051353    0.009329  
      0.839020  1.151391  2.952119     0.041397   -0.020402    0.003007  
      0.905691 -1.866828  9.835407    -0.006024   -0.005603    0.017940  
      0.946537  1.484189  6.784822    -0.538748    0.262908   -0.057748  
      1.578046 -4.927882  9.818379     0.007781   -0.005157    0.003306  
      1.919114 -1.136237  7.528862     0.161676    0.160383   -0.144269  
      1.822814 -0.458493  4.843009    -0.002767   -0.022097   -0.007522  
     -2.112116  1.004040 12.234918    -0.055060    0.093748    0.088396  
     -5.835003 -1.318374  7.225100    -0.005551    0.002976    0.006814  
     -1.660853  5.966816  7.202292    -0.015237    0.010054    0.029364  
      3.427975  1.195837  3.552196    -0.000118   -0.006636   -0.001852  
      3.755711  0.867513  6.559133    -0.034484   -0.044537    0.005520  
      4.567696  3.377866  6.982545     0.003322    0.026220   -0.000144  
     -4.605311 -1.817566  8.162648    -0.028190    0.051194    0.078882  
     -1.848110 -0.265023  8.211638    -0.061092    0.040573   -0.015889  
     -1.844040 -0.328702 11.348481    -0.003590   -0.066341   -0.049179  
     -0.640795  5.020253  6.362633    -0.023598   -0.104050    0.088867  
     -0.554945  1.953085  6.487406     0.317316   -0.177267    0.019079  
     -0.512643  1.977083  3.322417     0.042026    0.079051   -0.011613  
      0.738954 -1.952910  8.228938    -0.169471   -0.105932    0.031037  
      0.774010 -1.948614 11.439142     0.019030   -0.025766   -0.016163  
      0.936684 -5.004455  8.332259     0.032059   -0.090660   -0.006483  
      2.129588  0.288450  3.341592    -0.013672    0.003807   -0.007145  
      4.983073  1.873104  6.458328     0.048821   -0.004578    0.019483  
 
  22 f  =   31.514040 THz   198.008555 2PiTHz 1051.195234 cm-1   130.331540 meV
             X         Y         Z           dx          dy          dz
      2.162788  0.275742  6.589245     0.027612   -0.031868   -0.000584  
     -4.368160  2.206426  9.090759    -0.000352   -0.000165   -0.000051  
      0.767787 -1.507404  4.812934     0.002357    0.008389   -0.003136  
     -0.180130 -1.041827  5.124046    -0.000776   -0.003503    0.002348  
      0.703275 -1.926760  3.799110    -0.001314   -0.006221    0.003434  
      1.076922 -2.291114  5.516334     0.001286    0.003833   -0.004199  
     -1.099424  5.142998  4.815610     0.006357   -0.012284    0.103402  
     -4.198838 -3.355884  7.810850    -0.027387    0.578852   -0.001730  
     -3.336793 -0.842611  7.916637     0.181295    0.086913   -0.009588  
     -1.683332  0.123718  9.790440    -0.006433   -0.010076    0.293015  
     -1.721283  1.340114  2.462858    -0.107518   -0.023067   -0.062355  
     -1.658970  1.067236  7.305861     0.016128    0.049355   -0.027546  
     -0.886382  1.809593  4.889787     0.012528    0.001747   -0.321896  
     -0.794530  3.511478  6.924303     0.010749   -0.243111    0.030143  
     -0.744559 -1.389991  7.800502     0.085948   -0.068655   -0.007692  
     -0.511081 -1.066991 11.912210    -0.074899    0.053055   -0.008977  
     -4.574959  1.428014  9.907608     0.000031   -0.000553    0.000187  
      0.767671 -3.511149  7.726107     0.000539    0.058005   -0.006718  
      0.886889  5.516080  6.582860    -0.097245   -0.051098   -0.012564  
      0.839020  1.151391  2.952119    -0.124566    0.064830    0.006556  
      0.905691 -1.866828  9.835407     0.000720   -0.002260    0.006640  
      0.946537  1.484189  6.784822    -0.148906    0.085987   -0.001487  
      1.578046 -4.927882  9.818379     0.005697   -0.001286   -0.063480  
      1.919114 -1.136237  7.528862     0.026962    0.021186   -0.023408  
      1.822814 -0.458493  4.843009     0.002124   -0.012497    0.009570  
     -2.112116  1.004040 12.234918    -0.024927    0.072561    0.052468  
     -5.835003 -1.318374  7.225100    -0.002201   -0.017457   -0.010443  
     -1.660853  5.966816  7.202292    -0.015371    0.058212    0.043271  
      3.427975  1.195837  3.552196    -0.075308   -0.055601   -0.005781  
      3.755711  0.867513  6.559133    -0.000204   -0.007859    0.002867  
      4.567696  3.377866  6.982545     0.003791   -0.004519   -0.000470  
     -4.605311 -1.817566  8.162648     0.000153   -0.237068   -0.060390  
     -1.848110 -0.265023  8.211638    -0.089974   -0.033714   -0.079708  
     -1.844040 -0.328702 11.348481     0.071150    0.000359   -0.116467  
     -0.640795  5.020253  6.362633     0.045348    0.104165   -0.071039  
     -0.554945  1.953085  6.487406     0.070863    0.026592    0.124229  
     -0.512643  1.977083  3.322417     0.019938   -0.206929    0.180826  
      0.738954 -1.952910  8.228938    -0.053989   -0.010689   -0.003068  
      0.774010 -1.948614 11.439142     0.025175   -0.019566   -0.012707  
      0.936684 -5.004455  8.332259     0.039900   -0.027775    0.012536  
      2.129588  0.288450  3.341592     0.079064   -0.027496   -0.009021  
      4.983073  1.873104  6.458328     0.030033   -0.008378    0.049039  
 
  23 f  =   31.330138 THz   196.853063 2PiTHz 1045.060915 cm-1   129.570981 meV
             X         Y         Z           dx          dy          dz
      2.162788  0.275742  6.589245    -0.004476   -0.022513    0.012985  
     -4.368160  2.206426  9.090759     0.000401   -0.000713   -0.001158  
      0.767787 -1.507404  4.812934    -0.003773   -0.000594   -0.002277  
     -0.180130 -1.041827  5.124046    -0.000322    0.001348    0.001639  
      0.703275 -1.926760  3.799110    -0.000562   -0.004891   -0.000761  
      1.076922 -2.291114  5.516334     0.002895    0.001449   -0.001663  
     -1.099424  5.142998  4.815610     0.010655    0.015500   -0.015318  
     -4.198838 -3.355884  7.810850     0.019690   -0.236239    0.005084  
     -3.336793 -0.842611  7.916637    -0.164964   -0.075451   -0.001443  
     -1.683332  0.123718  9.790440     0.011586    0.022536   -0.075751  
     -1.721283  1.340114  2.462858    -0.220162   -0.017841   -0.150737  
     -1.658970  1.067236  7.305861    -0.147346   -0.258767    0.221781  
     -0.886382  1.809593  4.889787     0.016648    0.017061   -0.063165  
     -0.794530  3.511478  6.924303     0.018511   -0.344175    0.025729  
     -0.744559 -1.389991  7.800502     0.113627   -0.065499   -0.000613  
     -0.511081 -1.066991 11.912210    -0.091489    0.069412    0.003002  
     -4.574959  1.428014  9.907608    -0.000001    0.000527    0.001184  
      0.767671 -3.511149  7.726107     0.006394   -0.066135    0.013022  
      0.886889  5.516080  6.582860    -0.198914   -0.095925   -0.004410  
      0.839020  1.151391  2.952119    -0.015137    0.031804    0.003803  
      0.905691 -1.866828  9.835407     0.000045   -0.001180    0.021419  
      0.946537  1.484189  6.784822     0.004781    0.009174    0.003824  
      1.578046 -4.927882  9.818379    -0.026437   -0.001977   -0.418891  
      1.919114 -1.136237  7.528862     0.054847    0.071483   -0.056363  
      1.822814 -0.458493  4.843009     0.003457    0.002361    0.013425  
     -2.112116  1.004040 12.234918     0.051325   -0.047205   -0.040961  
     -5.835003 -1.318374  7.225100    -0.093511    0.006612   -0.064066  
     -1.660853  5.966816  7.202292     0.044382   -0.049748   -0.057622  
      3.427975  1.195837  3.552196    -0.065238   -0.035857    0.001190  
      3.755711  0.867513  6.559133     0.028579    0.007459    0.006263  
      4.567696  3.377866  6.982545    -0.008520    0.159071    0.007951  
     -4.605311 -1.817566  8.162648     0.065837    0.101030    0.047237  
     -1.848110 -0.265023  8.211638     0.040499    0.170256   -0.037718  
     -1.844040 -0.328702 11.348481     0.074116    0.021525    0.041391  
     -0.640795  5.020253  6.362633     0.072605    0.168627   -0.018988  
     -0.554945  1.953085  6.487406     0.061712    0.173382   -0.024052  
     -0.512643  1.977083  3.322417     0.086927    0.109485    0.063068  
      0.738954 -1.952910  8.228938    -0.076337    0.012429    0.014985  
      0.774010 -1.948614 11.439142     0.057778   -0.074179    0.015249  
      0.936684 -5.004455  8.332259     0.055955    0.060488    0.177008  
      2.129588  0.288450  3.341592     0.027277    0.033028    0.022998  
      4.983073  1.873104  6.458328     0.028094   -0.085937    0.157855  
 
  24 f  =   31.143934 THz   195.683109 2PiTHz 1038.849819 cm-1   128.800904 meV
             X         Y         Z           dx          dy          dz
      2.162788  0.275742  6.589245    -0.004028   -0.005998    0.003769  
     -4.368160  2.206426  9.090759    -0.000120    0.000189   -0.000282  
      0.767787 -1.507404  4.812934    -0.000656   -0.000576   -0.002069  
     -0.180130 -1.041827  5.124046     0.001489    0.001212    0.001370  
      0.703275 -1.926760  3.799110     0.000736   -0.000140   -0.001244  
      1.076922 -2.291114  5.516334     0.000738    0.002682    0.001067  
     -1.099424  5.142998  4.815610     0.014300   -0.007199   -0.144326  
     -4.198838 -3.355884  7.810850    -0.005595    0.167222    0.009633  
     -3.336793 -0.842611  7.916637    -0.084433   -0.067404    0.023402  
     -1.683332  0.123718  9.790440     0.014315    0.006200   -0.395156  
     -1.721283  1.340114  2.462858     0.028957   -0.004406    0.025818  
     -1.658970  1.067236  7.305861     0.083261    0.147347   -0.097110  
     -0.886382  1.809593  4.889787    -0.002766   -0.008762   -0.099866  
     -0.794530  3.511478  6.924303    -0.003491    0.126109    0.004138  
     -0.744559 -1.389991  7.800502    -0.008969    0.015532    0.016863  
     -0.511081 -1.066991 11.912210    -0.329562    0.212875    0.005359  
     -4.574959  1.428014  9.907608    -0.000053    0.000190    0.000160  
      0.767671 -3.511149  7.726107     0.004593   -0.054523    0.007969  
      0.886889  5.516080  6.582860    -0.038502   -0.037872    0.016099  
      0.839020  1.151391  2.952119    -0.025265    0.007668    0.002695  
      0.905691 -1.866828  9.835407     0.018075    0.004336   -0.039300  
      0.946537  1.484189  6.784822    -0.000983   -0.007494    0.004620  
      1.578046 -4.927882  9.818379     0.003658    0.001670    0.029890  
      1.919114 -1.136237  7.528862     0.016623    0.022697   -0.012113  
      1.822814 -0.458493  4.843009    -0.000522   -0.002394    0.005058  
     -2.112116  1.004040 12.234918     0.006975   -0.001897    0.018965  
     -5.835003 -1.318374  7.225100    -0.460341   -0.020711   -0.306040  
     -1.660853  5.966816  7.202292     0.006741   -0.013337    0.000719  
      3.427975  1.195837  3.552196    -0.005324   -0.002996    0.000260  
      3.755711  0.867513  6.559133     0.000213    0.000121   -0.000475  
      4.567696  3.377866  6.982545     0.014510   -0.020779   -0.002713  
     -4.605311 -1.817566  8.162648     0.195409   -0.087920    0.152917  
     -1.848110 -0.265023  8.211638     0.028272   -0.035291    0.171237  
     -1.844040 -0.328702 11.348481     0.114425   -0.084669    0.172903  
     -0.640795  5.020253  6.362633     0.021669   -0.040718    0.061892  
     -0.554945  1.953085  6.487406    -0.022682   -0.066908    0.046447  
     -0.512643  1.977083  3.322417    -0.016599   -0.059729    0.038897  
      0.738954 -1.952910  8.228938    -0.005899    0.004261    0.017605  
      0.774010 -1.948614 11.439142     0.261683   -0.006114    0.065364  
      0.936684 -5.004455  8.332259    -0.005015    0.019071   -0.023926  
      2.129588  0.288450  3.341592     0.009645    0.001906    0.004177  
      4.983073  1.873104  6.458328    -0.008585    0.012133   -0.011491  
 
  25 f  =   30.982314 THz   194.667619 2PiTHz 1033.458750 cm-1   128.132497 meV
             X         Y         Z           dx          dy          dz
      2.162788  0.275742  6.589245    -0.002701    0.000892    0.005718  
     -4.368160  2.206426  9.090759    -0.000695    0.000087    0.000587  
      0.767787 -1.507404  4.812934    -0.001492   -0.000897    0.001447  
     -0.180130 -1.041827  5.124046    -0.001510   -0.000645    0.000282  
      0.703275 -1.926760  3.799110     0.001478    0.000584    0.000456  
      1.076922 -2.291114  5.516334    -0.001511   -0.001681    0.000062  
     -1.099424  5.142998  4.815610    -0.013048   -0.003778    0.052723  
     -4.198838 -3.355884  7.810850     0.001340   -0.038836    0.005671  
     -3.336793 -0.842611  7.916637     0.113992    0.062665    0.007868  
     -1.683332  0.123718  9.790440    -0.007876   -0.002179   -0.309895  
     -1.721283  1.340114  2.462858    -0.249000   -0.025481   -0.164453  
     -1.658970  1.067236  7.305861     0.166004    0.308143   -0.226640  
     -0.886382  1.809593  4.889787     0.007372   -0.002122   -0.237869  
     -0.794530  3.511478  6.924303    -0.016464    0.190383   -0.000810  
     -0.744559 -1.389991  7.800502    -0.026746    0.011170    0.010739  
     -0.511081 -1.066991 11.912210     0.123548   -0.087538    0.014713  
     -4.574959  1.428014  9.907608     0.000266    0.000320   -0.000456  
      0.767671 -3.511149  7.726107     0.001373   -0.003196    0.009043  
      0.886889  5.516080  6.582860     0.092125    0.052150    0.009986  
      0.839020  1.151391  2.952119    -0.049942    0.040470    0.006311  
      0.905691 -1.866828  9.835407    -0.006752   -0.004845    0.016213  
      0.946537  1.484189  6.784822     0.018182   -0.020413    0.011108  
      1.578046 -4.927882  9.818379    -0.028038   -0.003276   -0.359555  
      1.919114 -1.136237  7.528862     0.007514    0.009088   -0.008574  
      1.822814 -0.458493  4.843009     0.004173    0.003578   -0.009112  
     -2.112116  1.004040 12.234918     0.060762   -0.114409   -0.083409  
     -5.835003 -1.318374  7.225100     0.194105    0.005304    0.132189  
     -1.660853  5.966816  7.202292    -0.020058    0.024117    0.028457  
      3.427975  1.195837  3.552196    -0.004931   -0.002346    0.005270  
      3.755711  0.867513  6.559133     0.005575   -0.007401    0.007556  
      4.567696  3.377866  6.982545    -0.015728    0.173136    0.011317  
     -4.605311 -1.817566  8.162648    -0.098517    0.004771   -0.060928  
     -1.848110 -0.265023  8.211638    -0.043831   -0.132889    0.189253  
     -1.844040 -0.328702 11.348481    -0.091501    0.014092    0.108145  
     -0.640795  5.020253  6.362633    -0.032637   -0.088534   -0.003058  
     -0.554945  1.953085  6.487406    -0.070026   -0.122445    0.115400  
     -0.512643  1.977083  3.322417     0.083865    0.035118    0.143739  
      0.738954 -1.952910  8.228938     0.001054   -0.000265    0.003289  
      0.774010 -1.948614 11.439142    -0.116955   -0.064033   -0.013625  
      0.936684 -5.004455  8.332259     0.029960    0.040510    0.178266  
      2.129588  0.288450  3.341592     0.019626   -0.027743    0.001751  
      4.983073  1.873104  6.458328     0.053499   -0.084620    0.139467  
 
  26 f  =   30.858330 THz   193.888603 2PiTHz 1029.323079 cm-1   127.619739 meV
             X         Y         Z           dx          dy          dz
      2.162788  0.275742  6.589245    -0.005989    0.005483    0.004110  
     -4.368160  2.206426  9.090759    -0.000630    0.000694    0.001221  
      0.767787 -1.507404  4.812934     0.010557    0.010537   -0.002529  
     -0.180130 -1.041827  5.124046     0.002915   -0.004286    0.003132  
      0.703275 -1.926760  3.799110    -0.000207   -0.001806    0.002433  
      1.076922 -2.291114  5.516334    -0.005116    0.002814   -0.000457  
     -1.099424  5.142998  4.815610     0.003733    0.004275    0.027838  
     -4.198838 -3.355884  7.810850     0.005521   -0.125560    0.003354  
     -3.336793 -0.842611  7.916637    -0.016766   -0.016651   -0.005770  
     -1.683332  0.123718  9.790440     0.011775   -0.016000    0.127780  
     -1.721283  1.340114  2.462858    -0.076252   -0.024082   -0.075660  
     -1.658970  1.067236  7.305861     0.027040    0.030481   -0.032066  
     -0.886382  1.809593  4.889787     0.003671    0.004093   -0.087100  
     -0.794530  3.511478  6.924303     0.002286   -0.015676    0.003459  
     -0.744559 -1.389991  7.800502    -0.321049    0.213465    0.006134  
     -0.511081 -1.066991 11.912210    -0.182013    0.096066    0.000530  
     -4.574959  1.428014  9.907608     0.000317   -0.000822   -0.000916  
      0.767671 -3.511149  7.726107    -0.002432    0.183474   -0.013635  
      0.886889  5.516080  6.582860    -0.073454   -0.052989   -0.006971  
      0.839020  1.151391  2.952119     0.013939   -0.006147    0.001178  
      0.905691 -1.866828  9.835407     0.004938   -0.011801   -0.058575  
      0.946537  1.484189  6.784822     0.063536   -0.033577    0.011115  
      1.578046 -4.927882  9.818379     0.028142   -0.015246    0.219476  
      1.919114 -1.136237  7.528862     0.031086    0.019428   -0.014717  
      1.822814 -0.458493  4.843009    -0.013427   -0.011581    0.005578  
     -2.112116  1.004040 12.234918    -0.085311    0.149700    0.134913  
     -5.835003 -1.318374  7.225100     0.032047   -0.010614    0.025595  
     -1.660853  5.966816  7.202292    -0.006959    0.013302    0.009980  
      3.427975  1.195837  3.552196     0.057103    0.024086   -0.002709  
      3.755711  0.867513  6.559133     0.024019   -0.006789   -0.008611  
      4.567696  3.377866  6.982545    -0.026340    0.599276   -0.010933  
     -4.605311 -1.817566  8.162648    -0.012846    0.043318   -0.006663  
     -1.848110 -0.265023  8.211638     0.103113   -0.119175   -0.067192  
     -1.844040 -0.328702 11.348481     0.085454   -0.047239   -0.058743  
     -0.640795  5.020253  6.362633     0.026778    0.011242   -0.011487  
     -0.554945  1.953085  6.487406    -0.040742    0.009912    0.025290  
     -0.512643  1.977083  3.322417     0.027233    0.058325    0.047043  
      0.738954 -1.952910  8.228938     0.093939   -0.121701    0.032481  
      0.774010 -1.948614 11.439142     0.036629   -0.279844    0.052516  
      0.936684 -5.004455  8.332259     0.003829   -0.119186   -0.108285  
      2.129588  0.288450  3.341592    -0.017371   -0.011600   -0.008974  
      4.983073  1.873104  6.458328     0.067684   -0.183074   -0.096533  
 
  27 f  =   30.721734 THz   193.030346 2PiTHz 1024.766733 cm-1   127.054825 meV
             X         Y         Z           dx          dy          dz
      2.162788  0.275742  6.589245    -0.005029   -0.004973    0.001472  
     -4.368160  2.206426  9.090759    -0.001195    0.000594    0.000924  
      0.767787 -1.507404  4.812934     0.002156    0.001611   -0.002557  
     -0.180130 -1.041827  5.124046     0.000334   -0.003588    0.002916  
      0.703275 -1.926760  3.799110    -0.000285   -0.001057   -0.000892  
      1.076922 -2.291114  5.516334    -0.005131    0.001422    0.002550  
     -1.099424  5.142998  4.815610     0.009360    0.001483   -0.026245  
     -4.198838 -3.355884  7.810850     0.007068   -0.039690    0.004712  
     -3.336793 -0.842611  7.916637    -0.084549   -0.066615   -0.004859  
     -1.683332  0.123718  9.790440     0.004045   -0.007946    0.180489  
     -1.721283  1.340114  2.462858    -0.034766    0.007864   -0.000571  
     -1.658970  1.067236  7.305861     0.020853    0.009995   -0.023731  
     -0.886382  1.809593  4.889787    -0.000174   -0.001342   -0.032426  
     -0.794530  3.511478  6.924303    -0.001442    0.032042    0.001297  
     -0.744559 -1.389991  7.800502    -0.436202    0.285832   -0.000706  
     -0.511081 -1.066991 11.912210     0.091224   -0.042138   -0.007692  
     -4.574959  1.428014  9.907608     0.000961    0.000024   -0.000945  
      0.767671 -3.511149  7.726107    -0.006002    0.375307   -0.016307  
      0.886889  5.516080  6.582860    -0.002243    0.002102   -0.005534  
      0.839020  1.151391  2.952119     0.005249   -0.003191    0.001778  
      0.905691 -1.866828  9.835407     0.011175    0.001071   -0.014507  
      0.946537  1.484189  6.784822    -0.006856   -0.000026    0.000630  
      1.578046 -4.927882  9.818379    -0.032924   -0.005432   -0.336798  
      1.919114 -1.136237  7.528862     0.026562   -0.003052   -0.009915  
      1.822814 -0.458493  4.843009     0.000714    0.000199    0.002025  
     -2.112116  1.004040 12.234918    -0.023550    0.041731    0.043812  
     -5.835003 -1.318374  7.225100    -0.154723    0.009436   -0.103102  
     -1.660853  5.966816  7.202292     0.002383   -0.005774   -0.002139  
      3.427975  1.195837  3.552196     0.022573    0.000165    0.008958  
      3.755711  0.867513  6.559133    -0.007201    0.006900    0.012339  
      4.567696  3.377866  6.982545     0.014471   -0.363468    0.019807  
     -4.605311 -1.817566  8.162648     0.067471    0.011417    0.048201  
     -1.848110 -0.265023  8.211638     0.166523   -0.144553   -0.092859  
     -1.844040 -0.328702 11.348481    -0.010519    0.004997   -0.075265  
     -0.640795  5.020253  6.362633    -0.001716   -0.011789    0.010838  
     -0.554945  1.953085  6.487406     0.006751   -0.011921    0.009378  
     -0.512643  1.977083  3.322417     0.008603    0.019869    0.015321  
      0.738954 -1.952910  8.228938     0.142122   -0.179033    0.022413  
      0.774010 -1.948614 11.439142     0.035454    0.179782    0.002453  
      0.936684 -5.004455  8.332259     0.073716   -0.138241    0.169886  
      2.129588  0.288450  3.341592    -0.010488   -0.001597   -0.000702  
      4.983073  1.873104  6.458328    -0.038685    0.097809    0.122183  
 
  28 f  =   28.266984 THz   177.606700 2PiTHz  942.885104 cm-1   116.902801 meV
             X         Y         Z           dx          dy          dz
      2.162788  0.275742  6.589245     0.015444    0.023409   -0.043403  
     -4.368160  2.206426  9.090759    -0.002724   -0.004024   -0.002514  
      0.767787 -1.507404  4.812934     0.503433    0.499897   -0.062623  
     -0.180130 -1.041827  5.124046     0.012455   -0.277986   -0.046415  
      0.703275 -1.926760  3.799110    -0.221984   -0.133075    0.171335  
      1.076922 -2.291114  5.516334    -0.191778    0.062869   -0.098682  
     -1.099424  5.142998  4.815610    -0.000377    0.001500    0.009832  
     -4.198838 -3.355884  7.810850    -0.005036   -0.018590   -0.001060  
     -3.336793 -0.842611  7.916637    -0.005296    0.001925   -0.001118  
     -1.683332  0.123718  9.790440     0.000148    0.002798    0.002770  
     -1.721283  1.340114  2.462858     0.003067    0.000738    0.004604  
     -1.658970  1.067236  7.305861     0.000015    0.006000   -0.007424  
     -0.886382  1.809593  4.889787    -0.005767   -0.007193   -0.008653  
     -0.794530  3.511478  6.924303    -0.002926    0.011171   -0.001414  
     -0.744559 -1.389991  7.800502    -0.001744    0.007370   -0.008244  
     -0.511081 -1.066991 11.912210     0.003675    0.001395    0.000609  
     -4.574959  1.428014  9.907608     0.000457   -0.000253   -0.002100  
      0.767671 -3.511149  7.726107     0.015070   -0.051145   -0.014506  
      0.886889  5.516080  6.582860    -0.006773   -0.003541   -0.003941  
      0.839020  1.151391  2.952119     0.047248   -0.035089   -0.021005  
      0.905691 -1.866828  9.835407     0.001316    0.000977    0.013056  
      0.946537  1.484189  6.784822     0.016453   -0.019819    0.008373  
      1.578046 -4.927882  9.818379     0.018607    0.008183   -0.015114  
      1.919114 -1.136237  7.528862     0.006761   -0.003617   -0.014807  
      1.822814 -0.458493  4.843009    -0.284449   -0.337297    0.180373  
     -2.112116  1.004040 12.234918     0.008441    0.020482    0.005009  
     -5.835003 -1.318374  7.225100     0.000536    0.005947   -0.000993  
     -1.660853  5.966816  7.202292    -0.050574    0.037526    0.029864  
      3.427975  1.195837  3.552196    -0.055492   -0.029485   -0.034629  
      3.755711  0.867513  6.559133    -0.020594   -0.010875    0.015972  
      4.567696  3.377866  6.982545     0.004500   -0.020005    0.002963  
     -4.605311 -1.817566  8.162648     0.004119    0.000612    0.002130  
     -1.848110 -0.265023  8.211638     0.005529   -0.010239    0.003180  
     -1.844040 -0.328702 11.348481    -0.002693   -0.015069   -0.006891  
     -0.640795  5.020253  6.362633     0.032745   -0.027017   -0.022794  
     -0.554945  1.953085  6.487406    -0.005006    0.007526   -0.000890  
     -0.512643  1.977083  3.322417    -0.008690    0.022423    0.007762  
      0.738954 -1.952910  8.228938    -0.015713    0.015800    0.030965  
      0.774010 -1.948614 11.439142    -0.002678    0.007278   -0.016577  
      0.936684 -5.004455  8.332259    -0.020201    0.008138    0.000759  
      2.129588  0.288450  3.341592     0.048025    0.074491   -0.029802  
      4.983073  1.873104  6.458328    -0.010826    0.007848    0.004241  
 
  29 f  =   27.353241 THz   171.865484 2PiTHz  912.405921 cm-1   113.123866 meV
             X         Y         Z           dx          dy          dz
      2.162788  0.275742  6.589245     0.023640    0.039383    0.006994  
     -4.368160  2.206426  9.090759     0.003474    0.004202    0.001835  
      0.767787 -1.507404  4.812934    -0.121104   -0.094744   -0.147796  
     -0.180130 -1.041827  5.124046     0.170783    0.312605    0.104353  
      0.703275 -1.926760  3.799110     0.147245    0.073494   -0.165166  
      1.076922 -2.291114  5.516334     0.350671    0.273524    0.095442  
     -1.099424  5.142998  4.815610     0.002040   -0.007667    0.022166  
     -4.198838 -3.355884  7.810850    -0.003859   -0.021672    0.000419  
     -3.336793 -0.842611  7.916637     0.000545   -0.002682   -0.000165  
     -1.683332  0.123718  9.790440     0.003090   -0.000884    0.003789  
     -1.721283  1.340114  2.462858     0.007740    0.000540    0.013442  
     -1.658970  1.067236  7.305861    -0.000513    0.001741    0.000922  
     -0.886382  1.809593  4.889787    -0.008090    0.003010   -0.020091  
     -0.794530  3.511478  6.924303     0.001701    0.033232   -0.000054  
     -0.744559 -1.389991  7.800502    -0.008995    0.008493    0.001580  
     -0.511081 -1.066991 11.912210    -0.001718    0.001942   -0.003565  
     -4.574959  1.428014  9.907608    -0.001745   -0.001704   -0.001360  
      0.767671 -3.511149  7.726107     0.012908   -0.032895    0.004775  
      0.886889  5.516080  6.582860    -0.011440   -0.019107   -0.004571  
      0.839020  1.151391  2.952119     0.013897   -0.012536    0.015584  
      0.905691 -1.866828  9.835407     0.004079    0.001837    0.011890  
      0.946537  1.484189  6.784822    -0.017508   -0.001727   -0.011452  
      1.578046 -4.927882  9.818379     0.017439    0.008660   -0.024311  
      1.919114 -1.136237  7.528862    -0.027077   -0.032118    0.011733  
      1.822814 -0.458493  4.843009    -0.274422   -0.394340    0.454153  
     -2.112116  1.004040 12.234918     0.006371    0.016256    0.006642  
     -5.835003 -1.318374  7.225100     0.005245   -0.002308    0.001659  
     -1.660853  5.966816  7.202292     0.013661    0.017442    0.014789  
      3.427975  1.195837  3.552196    -0.009731   -0.011411   -0.010669  
      3.755711  0.867513  6.559133     0.006238    0.007411    0.001720  
      4.567696  3.377866  6.982545     0.001330   -0.005396   -0.000147  
     -4.605311 -1.817566  8.162648    -0.001366    0.016477   -0.013298  
     -1.848110 -0.265023  8.211638    -0.001951   -0.002102   -0.002048  
     -1.844040 -0.328702 11.348481     0.007096   -0.000110   -0.003371  
     -0.640795  5.020253  6.362633    -0.023288    0.023788    0.016282  
     -0.554945  1.953085  6.487406     0.019116   -0.023403    0.012759  
     -0.512643  1.977083  3.322417     0.029746   -0.011809   -0.010421  
      0.738954 -1.952910  8.228938     0.017416    0.026093   -0.018860  
      0.774010 -1.948614 11.439142    -0.000031    0.002069    0.001139  
      0.936684 -5.004455  8.332259    -0.037137   -0.011788   -0.002648  
      2.129588  0.288450  3.341592     0.058674    0.129356   -0.278487  
      4.983073  1.873104  6.458328    -0.030165   -0.006982    0.007220  
 
  30 f  =   26.595967 THz   167.107389 2PiTHz  887.145964 cm-1   109.992032 meV
             X         Y         Z           dx          dy          dz
      2.162788  0.275742  6.589245    -0.009685   -0.021987    0.004550  
     -4.368160  2.206426  9.090759     0.004871    0.000934    0.003313  
      0.767787 -1.507404  4.812934     0.125747   -0.185959   -0.293912  
     -0.180130 -1.041827  5.124046     0.118323   -0.306697    0.301332  
      0.703275 -1.926760  3.799110    -0.126864    0.215445   -0.277104  
      1.076922 -2.291114  5.516334    -0.389590    0.313134    0.492834  
     -1.099424  5.142998  4.815610     0.003192   -0.001897    0.003520  
     -4.198838 -3.355884  7.810850     0.002618    0.002557    0.000333  
     -3.336793 -0.842611  7.916637    -0.000273    0.001832    0.003166  
     -1.683332  0.123718  9.790440     0.001195   -0.003100   -0.001507  
     -1.721283  1.340114  2.462858     0.002505    0.003999    0.004981  
     -1.658970  1.067236  7.305861    -0.000940   -0.002375    0.002921  
     -0.886382  1.809593  4.889787     0.002095   -0.004692   -0.002453  
     -0.794530  3.511478  6.924303     0.002952    0.007756    0.000878  
     -0.744559 -1.389991  7.800502     0.008157   -0.001147    0.017475  
     -0.511081 -1.066991 11.912210    -0.002249   -0.001201   -0.008301  
     -4.574959  1.428014  9.907608    -0.000282   -0.003127    0.000477  
      0.767671 -3.511149  7.726107     0.000608    0.005162    0.022614  
      0.886889  5.516080  6.582860    -0.001284   -0.005007    0.000582  
      0.839020  1.151391  2.952119    -0.000322    0.005753    0.008042  
      0.905691 -1.866828  9.835407     0.001396    0.001921   -0.011098  
      0.946537  1.484189  6.784822    -0.003172    0.005131   -0.004828  
      1.578046 -4.927882  9.818379    -0.008219   -0.001375   -0.003414  
      1.919114 -1.136237  7.528862    -0.000792    0.006111    0.009760  
      1.822814 -0.458493  4.843009     0.078267    0.102753    0.049226  
     -2.112116  1.004040 12.234918    -0.003905   -0.004664   -0.000958  
     -5.835003 -1.318374  7.225100     0.004955   -0.007483    0.001231  
     -1.660853  5.966816  7.202292     0.014929   -0.006670    0.000765  
      3.427975  1.195837  3.552196    -0.019353   -0.007606    0.010594  
      3.755711  0.867513  6.559133     0.006082    0.003775   -0.002799  
      4.567696  3.377866  6.982545    -0.002848    0.003572   -0.006056  
     -4.605311 -1.817566  8.162648    -0.010756    0.005349   -0.010183  
     -1.848110 -0.265023  8.211638     0.000653    0.004130   -0.013075  
     -1.844040 -0.328702 11.348481     0.009941    0.008002    0.010480  
     -0.640795  5.020253  6.362633    -0.020643    0.010114    0.009420  
     -0.554945  1.953085  6.487406    -0.002049   -0.004357    0.005877  
     -0.512643  1.977083  3.322417    -0.004831   -0.007643   -0.010062  
      0.738954 -1.952910  8.228938     0.002379   -0.007161   -0.058882  
      0.774010 -1.948614 11.439142     0.000579   -0.000375    0.035313  
      0.936684 -5.004455  8.332259     0.025899    0.016520   -0.011111  
      2.129588  0.288450  3.341592    -0.025123   -0.035197   -0.016995  
      4.983073  1.873104  6.458328     0.013759    0.005199    0.003968  
 
  31 f  =   25.352621 THz   159.295216 2PiTHz  845.672410 cm-1   104.849969 meV
             X         Y         Z           dx          dy          dz
      2.162788  0.275742  6.589245     0.016157    0.014847    0.042623  
     -4.368160  2.206426  9.090759     0.009022    0.001533    0.005963  
      0.767787 -1.507404  4.812934     0.211702   -0.136839    0.289549  
     -0.180130 -1.041827  5.124046    -0.026026    0.037035   -0.452176  
      0.703275 -1.926760  3.799110    -0.177933    0.595399   -0.073327  
      1.076922 -2.291114  5.516334     0.148915    0.008001    0.254942  
     -1.099424  5.142998  4.815610    -0.002494    0.001720   -0.009078  
     -4.198838 -3.355884  7.810850     0.001053    0.007271   -0.005271  
     -3.336793 -0.842611  7.916637    -0.000820    0.000312   -0.001742  
     -1.683332  0.123718  9.790440    -0.001277    0.001608    0.003910  
     -1.721283  1.340114  2.462858    -0.005405   -0.004531   -0.012156  
     -1.658970  1.067236  7.305861    -0.007046    0.005780   -0.001890  
     -0.886382  1.809593  4.889787    -0.002044    0.000993    0.005654  
     -0.794530  3.511478  6.924303    -0.009518   -0.017343    0.004795  
     -0.744559 -1.389991  7.800502     0.005317   -0.009402   -0.014473  
     -0.511081 -1.066991 11.912210     0.000995    0.005578    0.008323  
     -4.574959  1.428014  9.907608    -0.003952   -0.003714    0.000298  
      0.767671 -3.511149  7.726107    -0.002137    0.009472    0.004404  
      0.886889  5.516080  6.582860     0.002100    0.013951    0.001107  
      0.839020  1.151391  2.952119    -0.016398   -0.003810   -0.003701  
      0.905691 -1.866828  9.835407    -0.001640    0.000340   -0.009950  
      0.946537  1.484189  6.784822     0.022078   -0.013924    0.009463  
      1.578046 -4.927882  9.818379     0.017362    0.000591   -0.001820  
      1.919114 -1.136237  7.528862     0.007256    0.023392   -0.010226  
      1.822814 -0.458493  4.843009    -0.186830   -0.188479   -0.264404  
     -2.112116  1.004040 12.234918     0.007010    0.007535    0.004254  
     -5.835003 -1.318374  7.225100    -0.000822    0.006682   -0.001027  
     -1.660853  5.966816  7.202292    -0.025384   -0.015382    0.007674  
      3.427975  1.195837  3.552196     0.025252    0.004878   -0.021855  
      3.755711  0.867513  6.559133    -0.019706   -0.009953    0.004404  
      4.567696  3.377866  6.982545     0.008927   -0.005749    0.000819  
     -4.605311 -1.817566  8.162648     0.008896    0.000845    0.018226  
     -1.848110 -0.265023  8.211638    -0.013028    0.000666    0.016457  
     -1.844040 -0.328702 11.348481    -0.014040   -0.021708   -0.018353  
     -0.640795  5.020253  6.362633     0.041553   -0.020025   -0.031230  
     -0.554945  1.953085  6.487406    -0.003623    0.016415   -0.010595  
     -0.512643  1.977083  3.322417     0.012120   -0.001881    0.015957  
      0.738954 -1.952910  8.228938     0.006988   -0.022905    0.010107  
      0.774010 -1.948614 11.439142    -0.005814   -0.009420   -0.007745  
      0.936684 -5.004455  8.332259    -0.038078    0.002794    0.003695  
      2.129588  0.288450  3.341592     0.022581    0.050539    0.079203  
      4.983073  1.873104  6.458328    -0.017752    0.006822    0.006001  
 
  32 f  =   24.706438 THz   155.235131 2PiTHz  824.118080 cm-1   102.177573 meV
             X         Y         Z           dx          dy          dz
      2.162788  0.275742  6.589245    -0.009686   -0.047221   -0.027124  
     -4.368160  2.206426  9.090759     0.000198    0.002054    0.003256  
      0.767787 -1.507404  4.812934    -0.016603   -0.149705   -0.025044  
     -0.180130 -1.041827  5.124046    -0.128719   -0.094252   -0.384094  
      0.703275 -1.926760  3.799110    -0.590487   -0.129869    0.028287  
      1.076922 -2.291114  5.516334     0.183394    0.035800    0.015281  
     -1.099424  5.142998  4.815610     0.014979   -0.012551    0.005634  
     -4.198838 -3.355884  7.810850     0.018594   -0.006368   -0.011731  
     -3.336793 -0.842611  7.916637     0.008571   -0.014726    0.002052  
     -1.683332  0.123718  9.790440     0.000263   -0.017233   -0.001940  
     -1.721283  1.340114  2.462858     0.000313    0.036964    0.010788  
     -1.658970  1.067236  7.305861     0.023910   -0.019898    0.001720  
     -0.886382  1.809593  4.889787     0.004547    0.008808   -0.014861  
     -0.794530  3.511478  6.924303     0.021246    0.024339   -0.006471  
     -0.744559 -1.389991  7.800502    -0.017115   -0.003898   -0.018643  
     -0.511081 -1.066991 11.912210    -0.009681   -0.011645   -0.000119  
     -4.574959  1.428014  9.907608    -0.000132   -0.000590   -0.003040  
      0.767671 -3.511149  7.726107    -0.010956   -0.004032    0.013690  
      0.886889  5.516080  6.582860     0.003444   -0.026489    0.007667  
      0.839020  1.151391  2.952119     0.017760    0.024712    0.020501  
      0.905691 -1.866828  9.835407    -0.005292   -0.003556    0.002147  
      0.946537  1.484189  6.784822    -0.027436    0.014631   -0.016396  
      1.578046 -4.927882  9.818379    -0.027814   -0.001798   -0.005045  
      1.919114 -1.136237  7.528862    -0.034809   -0.003056   -0.004687  
      1.822814 -0.458493  4.843009     0.251793    0.204131    0.430421  
     -2.112116  1.004040 12.234918    -0.019956   -0.016241    0.006589  
     -5.835003 -1.318374  7.225100    -0.003354   -0.036351    0.003993  
     -1.660853  5.966816  7.202292     0.055611    0.019805    0.007955  
      3.427975  1.195837  3.552196    -0.028797   -0.005174    0.034653  
      3.755711  0.867513  6.559133     0.022860    0.018393   -0.015170  
      4.567696  3.377866  6.982545    -0.017637    0.013384    0.010666  
     -4.605311 -1.817566  8.162648    -0.037094    0.058831   -0.014493  
     -1.848110 -0.265023  8.211638    -0.017521    0.046209   -0.001899  
     -1.844040 -0.328702 11.348481     0.023740    0.058583    0.004643  
     -0.640795  5.020253  6.362633    -0.084778    0.034153    0.028832  
     -0.554945  1.953085  6.487406    -0.014211   -0.031784    0.025726  
     -0.512643  1.977083  3.322417    -0.007204   -0.076014   -0.027968  
      0.738954 -1.952910  8.228938     0.058619   -0.005231   -0.015271  
      0.774010 -1.948614 11.439142     0.037687    0.031592    0.013539  
      0.936684 -5.004455  8.332259     0.079132    0.021841   -0.019789  
      2.129588  0.288450  3.341592    -0.063963   -0.032978   -0.191425  
      4.983073  1.873104  6.458328     0.039090   -0.037858    0.002757  
 
  33 f  =   24.247325 THz   152.350435 2PiTHz  808.803697 cm-1   100.278833 meV
             X         Y         Z           dx          dy          dz
      2.162788  0.275742  6.589245    -0.012743   -0.130414    0.057705  
     -4.368160  2.206426  9.090759    -0.001330   -0.003216   -0.000992  
      0.767787 -1.507404  4.812934     0.053641    0.068395    0.035835  
     -0.180130 -1.041827  5.124046     0.034953    0.036732    0.042503  
      0.703275 -1.926760  3.799110     0.126069    0.056798    0.009847  
      1.076922 -2.291114  5.516334    -0.028926   -0.022362   -0.016532  
     -1.099424  5.142998  4.815610     0.056087   -0.040871   -0.011741  
     -4.198838 -3.355884  7.810850     0.125220    0.002457   -0.084860  
     -3.336793 -0.842611  7.916637     0.036555   -0.055685    0.016529  
     -1.683332  0.123718  9.790440    -0.001048   -0.039045   -0.004675  
     -1.721283  1.340114  2.462858    -0.029455    0.242399   -0.031395  
     -1.658970  1.067236  7.305861     0.066244   -0.022233    0.005647  
     -0.886382  1.809593  4.889787     0.055943    0.046836    0.001083  
     -0.794530  3.511478  6.924303     0.026348    0.001939    0.017626  
     -0.744559 -1.389991  7.800502    -0.036295   -0.035946   -0.021724  
     -0.511081 -1.066991 11.912210    -0.038465   -0.046728   -0.002628  
     -4.574959  1.428014  9.907608    -0.000348   -0.001395    0.002448  
      0.767671 -3.511149  7.726107    -0.035873   -0.004724    0.010521  
      0.886889  5.516080  6.582860     0.027181   -0.043582    0.007480  
      0.839020  1.151391  2.952119     0.041466    0.050833    0.001399  
      0.905691 -1.866828  9.835407    -0.038574   -0.029826    0.003596  
      0.946537  1.484189  6.784822     0.005733    0.048430    0.011370  
      1.578046 -4.927882  9.818379    -0.032645    0.029748   -0.003914  
      1.919114 -1.136237  7.528862    -0.032987    0.073046   -0.041176  
      1.822814 -0.458493  4.843009    -0.098082   -0.061794   -0.097768  
     -2.112116  1.004040 12.234918    -0.049300   -0.035342    0.010559  
     -5.835003 -1.318374  7.225100    -0.026790   -0.211010    0.023628  
     -1.660853  5.966816  7.202292     0.067985    0.011024    0.011582  
      3.427975  1.195837  3.552196    -0.036581    0.016720    0.016531  
      3.755711  0.867513  6.559133    -0.013579    0.043774   -0.014240  
      4.567696  3.377866  6.982545    -0.088534    0.012553    0.075891  
     -4.605311 -1.817566  8.162648    -0.231889    0.285151   -0.057845  
     -1.848110 -0.265023  8.211638    -0.030257    0.130174   -0.033089  
     -1.844040 -0.328702 11.348481     0.020422    0.144306    0.045100  
     -0.640795  5.020253  6.362633    -0.141571    0.090416    0.026227  
     -0.554945  1.953085  6.487406    -0.105485   -0.090074    0.009351  
     -0.512643  1.977083  3.322417    -0.273807   -0.302004   -0.051476  
      0.738954 -1.952910  8.228938     0.118283    0.020932   -0.022476  
      0.774010 -1.948614 11.439142     0.224932    0.236775    0.060491  
      0.936684 -5.004455  8.332259     0.117771   -0.040214   -0.084730  
      2.129588  0.288450  3.341592     0.001294   -0.132861   -0.032697  
      4.983073  1.873104  6.458328     0.272994   -0.244105    0.124235  
 
  34 f  =   23.743691 THz   149.186013 2PiTHz  792.004295 cm-1    98.195973 meV
             X         Y         Z           dx          dy          dz
      2.162788  0.275742  6.589245     0.072031    0.100360   -0.050862  
     -4.368160  2.206426  9.090759    -0.000619    0.000597    0.001437  
      0.767787 -1.507404  4.812934    -0.025831   -0.004008    0.001741  
     -0.180130 -1.041827  5.124046    -0.022626   -0.012589   -0.015617  
      0.703275 -1.926760  3.799110    -0.026786   -0.029373    0.012867  
      1.076922 -2.291114  5.516334     0.014810   -0.005360   -0.017803  
     -1.099424  5.142998  4.815610     0.074009   -0.021866   -0.001927  
     -4.198838 -3.355884  7.810850     0.059044   -0.010399   -0.079336  
     -3.336793 -0.842611  7.916637    -0.002324    0.005810   -0.010068  
     -1.683332  0.123718  9.790440     0.014395    0.042973    0.008138  
     -1.721283  1.340114  2.462858     0.044694    0.064273   -0.055545  
     -1.658970  1.067236  7.305861    -0.013704    0.033669    0.022433  
     -0.886382  1.809593  4.889787     0.047610    0.026439    0.008974  
     -0.794530  3.511478  6.924303    -0.017230    0.019034    0.082224  
     -0.744559 -1.389991  7.800502     0.041021    0.058700    0.093005  
     -0.511081 -1.066991 11.912210     0.006251    0.013435   -0.098550  
     -4.574959  1.428014  9.907608    -0.001607   -0.001074    0.000752  
      0.767671 -3.511149  7.726107     0.064143    0.037575    0.193367  
      0.886889  5.516080  6.582860     0.001464   -0.005629    0.008710  
      0.839020  1.151391  2.952119     0.008671    0.009184   -0.041889  
      0.905691 -1.866828  9.835407     0.059524    0.025847    0.005821  
      0.946537  1.484189  6.784822     0.006570   -0.003104    0.017075  
      1.578046 -4.927882  9.818379     0.245664    0.036214   -0.060474  
      1.919114 -1.136237  7.528862     0.051379   -0.026714    0.060302  
      1.822814 -0.458493  4.843009     0.022065    0.012837    0.013783  
     -2.112116  1.004040 12.234918     0.020393   -0.039359    0.013646  
     -5.835003 -1.318374  7.225100     0.050107    0.025296   -0.045818  
     -1.660853  5.966816  7.202292    -0.013946   -0.015242    0.011922  
      3.427975  1.195837  3.552196     0.027666   -0.015916    0.016475  
      3.755711  0.867513  6.559133    -0.027629   -0.010310   -0.032750  
      4.567696  3.377866  6.982545     0.084210   -0.012487   -0.150233  
     -4.605311 -1.817566  8.162648    -0.056675    0.082902    0.166802  
     -1.848110 -0.265023  8.211638     0.053587   -0.105075   -0.097975  
     -1.844040 -0.328702 11.348481     0.056696   -0.020610    0.123033  
     -0.640795  5.020253  6.362633    -0.029926    0.066381   -0.164530  
     -0.554945  1.953085  6.487406     0.006254   -0.087502   -0.126765  
     -0.512643  1.977083  3.322417    -0.153709   -0.095133    0.090405  
      0.738954 -1.952910  8.228938    -0.172019   -0.181456   -0.251685  
      0.774010 -1.948614 11.439142    -0.138355   -0.083510    0.240155  
      0.936684 -5.004455  8.332259    -0.197381    0.097377   -0.346882  
      2.129588  0.288450  3.341592     0.090897    0.023826    0.032542  
      4.983073  1.873104  6.458328    -0.144808    0.034035    0.404462  
 
  35 f  =   23.469264 THz   147.461733 2PiTHz  782.850373 cm-1    97.061032 meV
             X         Y         Z           dx          dy          dz
      2.162788  0.275742  6.589245     0.052913    0.090102   -0.046722  
     -4.368160  2.206426  9.090759    -0.001262    0.000494    0.000433  
      0.767787 -1.507404  4.812934    -0.045097   -0.018898   -0.007192  
     -0.180130 -1.041827  5.124046    -0.040183   -0.034925   -0.012996  
      0.703275 -1.926760  3.799110    -0.033316   -0.013382   -0.002852  
      1.076922 -2.291114  5.516334     0.031467    0.020432    0.003642  
     -1.099424  5.142998  4.815610    -0.140915    0.024986    0.011753  
     -4.198838 -3.355884  7.810850    -0.009674    0.000929    0.012542  
     -3.336793 -0.842611  7.916637     0.016999   -0.006817    0.079297  
     -1.683332  0.123718  9.790440     0.035348    0.133873    0.012120  
     -1.721283  1.340114  2.462858    -0.025439    0.107568    0.004455  
     -1.658970  1.067236  7.305861    -0.050035    0.030528    0.013666  
     -0.886382  1.809593  4.889787    -0.032204   -0.009693   -0.011934  
     -0.794530  3.511478  6.924303    -0.009244   -0.031331   -0.112828  
     -0.744559 -1.389991  7.800502     0.052813    0.074542    0.092668  
     -0.511081 -1.066991 11.912210    -0.006945   -0.007058   -0.133665  
     -4.574959  1.428014  9.907608     0.001879   -0.001536   -0.003319  
      0.767671 -3.511149  7.726107     0.038591   -0.003908   -0.000668  
      0.886889  5.516080  6.582860    -0.034045    0.089883   -0.065635  
      0.839020  1.151391  2.952119    -0.003919   -0.003386    0.017108  
      0.905691 -1.866828  9.835407     0.027013   -0.011289    0.007095  
      0.946537  1.484189  6.784822    -0.015598   -0.030425   -0.009209  
      1.578046 -4.927882  9.818379    -0.012790    0.022419    0.016688  
      1.919114 -1.136237  7.528862     0.046844   -0.045974    0.036828  
      1.822814 -0.458493  4.843009     0.046024    0.005077    0.016706  
     -2.112116  1.004040 12.234918     0.046595    0.058541   -0.045183  
     -5.835003 -1.318374  7.225100    -0.024067   -0.125281    0.025625  
     -1.660853  5.966816  7.202292    -0.089470    0.010226   -0.030324  
      3.427975  1.195837  3.552196     0.029339   -0.011016   -0.024932  
      3.755711  0.867513  6.559133    -0.036428    0.024799    0.008134  
      4.567696  3.377866  6.982545    -0.045317    0.026301    0.088608  
     -4.605311 -1.817566  8.162648     0.101608    0.154441   -0.256982  
     -1.848110 -0.265023  8.211638    -0.068695   -0.270001   -0.170830  
     -1.844040 -0.328702 11.348481     0.047410   -0.305832    0.170395  
     -0.640795  5.020253  6.362633     0.237927   -0.183969    0.203877  
     -0.554945  1.953085  6.487406     0.078631    0.210971    0.062414  
     -0.512643  1.977083  3.322417    -0.014520   -0.113282   -0.098092  
      0.738954 -1.952910  8.228938    -0.176920   -0.002466   -0.083036  
      0.774010 -1.948614 11.439142    -0.049917    0.285738    0.106884  
      0.936684 -5.004455  8.332259    -0.123876    0.027855    0.097808  
      2.129588  0.288450  3.341592     0.012940    0.130155    0.061239  
      4.983073  1.873104  6.458328     0.094528   -0.243807   -0.043697  
 
  36 f  =   23.442360 THz   147.292694 2PiTHz  781.952970 cm-1    96.949768 meV
             X         Y         Z           dx          dy          dz
      2.162788  0.275742  6.589245     0.042730   -0.089644    0.034109  
     -4.368160  2.206426  9.090759    -0.000487    0.000474    0.002354  
      0.767787 -1.507404  4.812934     0.028485    0.013594    0.023164  
     -0.180130 -1.041827  5.124046     0.012794    0.015387   -0.010446  
      0.703275 -1.926760  3.799110     0.021573    0.007992    0.013402  
      1.076922 -2.291114  5.516334    -0.011657   -0.024239   -0.010754  
     -1.099424  5.142998  4.815610    -0.149550    0.046936    0.011813  
     -4.198838 -3.355884  7.810850    -0.071061    0.007022    0.132187  
     -3.336793 -0.842611  7.916637    -0.007237   -0.012811    0.045247  
     -1.683332  0.123718  9.790440     0.021964   -0.034630   -0.006626  
     -1.721283  1.340114  2.462858     0.001372   -0.018892   -0.004259  
     -1.658970  1.067236  7.305861     0.060237   -0.042666   -0.025570  
     -0.886382  1.809593  4.889787    -0.038594   -0.040661   -0.017258  
     -0.794530  3.511478  6.924303     0.045458   -0.033245   -0.162035  
     -0.744559 -1.389991  7.800502    -0.021438   -0.016482   -0.022659  
     -0.511081 -1.066991 11.912210     0.011812    0.010904    0.075783  
     -4.574959  1.428014  9.907608     0.000772   -0.002340   -0.001009  
      0.767671 -3.511149  7.726107    -0.003054    0.017466    0.117475  
      0.886889  5.516080  6.582860    -0.006908    0.000234   -0.041244  
      0.839020  1.151391  2.952119     0.005169   -0.016734    0.011687  
      0.905691 -1.866828  9.835407    -0.018446    0.017635    0.001058  
      0.946537  1.484189  6.784822    -0.029563    0.022415   -0.015370  
      1.578046 -4.927882  9.818379     0.126319    0.007587   -0.054181  
      1.919114 -1.136237  7.528862    -0.036713    0.057362   -0.012350  
      1.822814 -0.458493  4.843009    -0.039443    0.003597   -0.013343  
     -2.112116  1.004040 12.234918    -0.018717   -0.044786    0.045647  
     -5.835003 -1.318374  7.225100    -0.031754   -0.023672    0.048552  
     -1.660853  5.966816  7.202292     0.031135    0.034555   -0.036238  
      3.427975  1.195837  3.552196    -0.011435    0.003850    0.030922  
      3.755711  0.867513  6.559133     0.003705   -0.006957   -0.022922  
      4.567696  3.377866  6.982545     0.031007   -0.021579   -0.102449  
     -4.605311 -1.817566  8.162648     0.060273   -0.123154   -0.384025  
     -1.848110 -0.265023  8.211638    -0.071731    0.104404   -0.010151  
     -1.844040 -0.328702 11.348481    -0.173161    0.154246    0.006908  
     -0.640795  5.020253  6.362633     0.037377   -0.102214    0.383733  
     -0.554945  1.953085  6.487406    -0.074179    0.157424    0.215467  
     -0.512643  1.977083  3.322417    -0.005945    0.177331   -0.176655  
      0.738954 -1.952910  8.228938     0.111443   -0.111851   -0.107087  
      0.774010 -1.948614 11.439142     0.192570   -0.162819    0.101424  
      0.936684 -5.004455  8.332259     0.008747    0.037011   -0.270777  
      2.129588  0.288450  3.341592     0.034317   -0.100411   -0.049366  
      4.983073  1.873104  6.458328    -0.077912    0.113818    0.255900  
 
  37 f  =   23.242963 THz   146.039841 2PiTHz  775.301780 cm-1    96.125126 meV
             X         Y         Z           dx          dy          dz
      2.162788  0.275742  6.589245     0.032022    0.097076   -0.041424  
     -4.368160  2.206426  9.090759     0.001436   -0.000225   -0.001525  
      0.767787 -1.507404  4.812934    -0.056112   -0.062506   -0.054975  
     -0.180130 -1.041827  5.124046    -0.003953   -0.015817    0.023791  
      0.703275 -1.926760  3.799110    -0.066293   -0.064917   -0.018342  
      1.076922 -2.291114  5.516334    -0.002193    0.025363    0.020867  
     -1.099424  5.142998  4.815610    -0.021661   -0.004798   -0.007352  
     -4.198838 -3.355884  7.810850     0.064638    0.006274   -0.065393  
     -3.336793 -0.842611  7.916637     0.005490   -0.019760   -0.027706  
     -1.683332  0.123718  9.790440     0.003939   -0.059738   -0.015744  
     -1.721283  1.340114  2.462858     0.007875    0.043819   -0.030240  
     -1.658970  1.067236  7.305861    -0.071766    0.011507   -0.010141  
     -0.886382  1.809593  4.889787     0.020696    0.015111    0.012023  
     -0.794530  3.511478  6.924303    -0.047825    0.005448    0.031039  
     -0.744559 -1.389991  7.800502    -0.019017   -0.009477   -0.063065  
     -0.511081 -1.066991 11.912210     0.004584    0.036841    0.229628  
     -4.574959  1.428014  9.907608    -0.002079    0.001249    0.001043  
      0.767671 -3.511149  7.726107     0.025494    0.006376   -0.035813  
      0.886889  5.516080  6.582860    -0.026630    0.035030    0.002043  
      0.839020  1.151391  2.952119    -0.010263   -0.008445   -0.028038  
      0.905691 -1.866828  9.835407    -0.037683   -0.009141    0.003913  
      0.946537  1.484189  6.784822     0.001911   -0.029355    0.004751  
      1.578046 -4.927882  9.818379     0.100303    0.010201   -0.009122  
      1.919114 -1.136237  7.528862     0.019408   -0.049366    0.002885  
      1.822814 -0.458493  4.843009     0.060206    0.039894    0.038912  
     -2.112116  1.004040 12.234918     0.088706    0.015483    0.032791  
     -5.835003 -1.318374  7.225100    -0.024617   -0.093264    0.051030  
     -1.660853  5.966816  7.202292    -0.144335   -0.033393   -0.009623  
      3.427975  1.195837  3.552196     0.064695   -0.009172   -0.029415  
      3.755711  0.867513  6.559133    -0.011666    0.002721   -0.003077  
      4.567696  3.377866  6.982545    -0.019745   -0.025957    0.011098  
     -4.605311 -1.817566  8.162648    -0.143122    0.152321   -0.044074  
     -1.848110 -0.265023  8.211638    -0.002211   -0.017384    0.239856  
     -1.844040 -0.328702 11.348481    -0.352603    0.021508   -0.280822  
     -0.640795  5.020253  6.362633     0.300793   -0.057352   -0.085918  
     -0.554945  1.953085  6.487406     0.087843    0.051301   -0.128102  
     -0.512643  1.977083  3.322417    -0.054166   -0.142834    0.087352  
      0.738954 -1.952910  8.228938     0.000857   -0.000507    0.165352  
      0.774010 -1.948614 11.439142     0.355867   -0.095441   -0.160236  
      0.936684 -5.004455  8.332259    -0.236185   -0.065521   -0.022496  
      2.129588  0.288450  3.341592     0.095430    0.225702    0.127187  
      4.983073  1.873104  6.458328    -0.047599   -0.015808    0.105612  
 
  38 f  =   23.042254 THz   144.778751 2PiTHz  768.606858 cm-1    95.295062 meV
             X         Y         Z           dx          dy          dz
      2.162788  0.275742  6.589245     0.073609   -0.195769    0.052429  
     -4.368160  2.206426  9.090759    -0.002315    0.000891   -0.001490  
      0.767787 -1.507404  4.812934     0.024068   -0.053299   -0.039271  
     -0.180130 -1.041827  5.124046     0.081264    0.076103    0.016421  
      0.703275 -1.926760  3.799110    -0.052310   -0.069144   -0.003141  
      1.076922 -2.291114  5.516334    -0.040739   -0.022046    0.009518  
     -1.099424  5.142998  4.815610    -0.057963   -0.012330    0.008974  
     -4.198838 -3.355884  7.810850    -0.001748    0.002122   -0.024800  
     -3.336793 -0.842611  7.916637     0.056080   -0.074595    0.059894  
     -1.683332  0.123718  9.790440     0.054274    0.042795   -0.000700  
     -1.721283  1.340114  2.462858    -0.003340    0.041478   -0.028019  
     -1.658970  1.067236  7.305861     0.166899   -0.059128    0.024775  
     -0.886382  1.809593  4.889787     0.057009    0.021585    0.008645  
     -0.794530  3.511478  6.924303    -0.003199    0.020682    0.034802  
     -0.744559 -1.389991  7.800502    -0.086323   -0.067016   -0.122563  
     -0.511081 -1.066991 11.912210     0.013467    0.036929   -0.033513  
     -4.574959  1.428014  9.907608    -0.000006    0.001602   -0.000292  
      0.767671 -3.511149  7.726107    -0.026396    0.007642    0.009551  
      0.886889  5.516080  6.582860    -0.016989    0.054745   -0.027045  
      0.839020  1.151391  2.952119     0.005123   -0.005598   -0.038070  
      0.905691 -1.866828  9.835407    -0.027624    0.001648   -0.013915  
      0.946537  1.484189  6.784822    -0.023050    0.079040    0.030525  
      1.578046 -4.927882  9.818379     0.047336   -0.004558    0.007633  
      1.919114 -1.136237  7.528862    -0.090409    0.105680   -0.063465  
      1.822814 -0.458493  4.843009    -0.036352    0.059058    0.025655  
     -2.112116  1.004040 12.234918     0.063747    0.044684   -0.018500  
     -5.835003 -1.318374  7.225100     0.010844    0.112134   -0.008427  
     -1.660853  5.966816  7.202292    -0.072049   -0.021943   -0.014413  
      3.427975  1.195837  3.552196     0.042715    0.003591   -0.020798  
      3.755711  0.867513  6.559133    -0.002164    0.015523   -0.004300  
      4.567696  3.377866  6.982545     0.023265   -0.004063    0.004924  
     -4.605311 -1.817566  8.162648     0.295808    0.091083    0.079091  
     -1.848110 -0.265023  8.211638    -0.373393    0.216143   -0.133702  
     -1.844040 -0.328702 11.348481    -0.026087   -0.247572    0.061522  
     -0.640795  5.020253  6.362633     0.172634    0.055605   -0.037411  
     -0.554945  1.953085  6.487406    -0.204774   -0.119009   -0.005159  
     -0.512643  1.977083  3.322417    -0.112877   -0.026647    0.036637  
      0.738954 -1.952910  8.228938     0.357211   -0.096515    0.103808  
      0.774010 -1.948614 11.439142    -0.224661   -0.036462   -0.141308  
      0.936684 -5.004455  8.332259    -0.183676    0.052710    0.029054  
      2.129588  0.288450  3.341592     0.122014    0.054504    0.066440  
      4.983073  1.873104  6.458328     0.024957   -0.015970    0.062402  
 
  39 f  =   22.950690 THz   144.203439 2PiTHz  765.552617 cm-1    94.916385 meV
             X         Y         Z           dx          dy          dz
      2.162788  0.275742  6.589245    -0.069245   -0.015652    0.002346  
     -4.368160  2.206426  9.090759     0.002221    0.000236   -0.000172  
      0.767787 -1.507404  4.812934     0.021955   -0.059451   -0.007067  
     -0.180130 -1.041827  5.124046     0.044266    0.046879   -0.038242  
      0.703275 -1.926760  3.799110    -0.082072   -0.007925   -0.008043  
      1.076922 -2.291114  5.516334    -0.006753   -0.018528    0.022169  
     -1.099424  5.142998  4.815610    -0.053588    0.010158    0.006920  
     -4.198838 -3.355884  7.810850    -0.015893   -0.005936    0.054098  
     -3.336793 -0.842611  7.916637    -0.023376    0.045845    0.011196  
     -1.683332  0.123718  9.790440     0.012548    0.063617    0.001918  
     -1.721283  1.340114  2.462858     0.005675    0.034045   -0.035411  
     -1.658970  1.067236  7.305861    -0.034894    0.035172    0.036417  
     -0.886382  1.809593  4.889787     0.065730    0.011597    0.003481  
     -0.794530  3.511478  6.924303    -0.033323    0.020806    0.067805  
     -0.744559 -1.389991  7.800502     0.027651    0.030842    0.073196  
     -0.511081 -1.066991 11.912210     0.006224    0.013444    0.014420  
     -4.574959  1.428014  9.907608    -0.000111    0.001770   -0.000032  
      0.767671 -3.511149  7.726107     0.002596   -0.025477   -0.155840  
      0.886889  5.516080  6.582860     0.004342    0.005157   -0.036133  
      0.839020  1.151391  2.952119     0.041067   -0.018460   -0.146707  
      0.905691 -1.866828  9.835407    -0.000802   -0.019774    0.001992  
      0.946537  1.484189  6.784822     0.020868    0.000663    0.002644  
      1.578046 -4.927882  9.818379     0.002726    0.026705    0.017129  
      1.919114 -1.136237  7.528862     0.025391   -0.023325   -0.017945  
      1.822814 -0.458493  4.843009    -0.037621    0.062239    0.037173  
     -2.112116  1.004040 12.234918     0.004683    0.007579   -0.035359  
     -5.835003 -1.318374  7.225100    -0.009939    0.046493    0.014355  
     -1.660853  5.966816  7.202292     0.029880   -0.002298   -0.027446  
      3.427975  1.195837  3.552196     0.011635    0.059108   -0.029861  
      3.755711  0.867513  6.559133     0.029262    0.012923   -0.001404  
      4.567696  3.377866  6.982545    -0.019073   -0.013261   -0.000053  
     -4.605311 -1.817566  8.162648     0.053126   -0.167285   -0.096367  
     -1.848110 -0.265023  8.211638     0.131063   -0.138094   -0.123305  
     -1.844040 -0.328702 11.348481    -0.110444   -0.003176    0.131362  
     -0.640795  5.020253  6.362633     0.001119    0.222198    0.141646  
     -0.554945  1.953085  6.487406     0.022805   -0.142459   -0.131489  
     -0.512643  1.977083  3.322417    -0.368408    0.258310    0.083269  
      0.738954 -1.952910  8.228938    -0.138479    0.287145    0.083743  
      0.774010 -1.948614 11.439142     0.019307   -0.028160   -0.074640  
      0.936684 -5.004455  8.332259    -0.087907   -0.312082    0.043040  
      2.129588  0.288450  3.341592     0.385432   -0.206726   -0.003753  
      4.983073  1.873104  6.458328     0.112455   -0.008832    0.065083  
 
  40 f  =   22.861302 THz   143.641794 2PiTHz  762.570936 cm-1    94.546704 meV
             X         Y         Z           dx          dy          dz
      2.162788  0.275742  6.589245     0.139691    0.007902   -0.018814  
     -4.368160  2.206426  9.090759     0.000776    0.003712    0.001254  
      0.767787 -1.507404  4.812934    -0.003975   -0.063143   -0.030289  
     -0.180130 -1.041827  5.124046     0.041642    0.033903    0.006563  
      0.703275 -1.926760  3.799110    -0.046764   -0.036066   -0.014127  
      1.076922 -2.291114  5.516334    -0.020488   -0.010301    0.018913  
     -1.099424  5.142998  4.815610     0.069573    0.031938    0.018567  
     -4.198838 -3.355884  7.810850    -0.016375   -0.016402    0.029381  
     -3.336793 -0.842611  7.916637    -0.012270    0.032601   -0.055717  
     -1.683332  0.123718  9.790440    -0.061867   -0.080233    0.012559  
     -1.721283  1.340114  2.462858    -0.016497    0.122428   -0.021837  
     -1.658970  1.067236  7.305861    -0.026167   -0.018851   -0.051715  
     -0.886382  1.809593  4.889787    -0.016384   -0.049538   -0.021908  
     -0.794530  3.511478  6.924303     0.086594   -0.028310   -0.142204  
     -0.744559 -1.389991  7.800502    -0.016218   -0.023028   -0.058704  
     -0.511081 -1.066991 11.912210    -0.034310   -0.026132   -0.020812  
     -4.574959  1.428014  9.907608    -0.000277    0.002430   -0.001121  
      0.767671 -3.511149  7.726107     0.005673    0.000686   -0.050624  
      0.886889  5.516080  6.582860     0.011554   -0.054028    0.057708  
      0.839020  1.151391  2.952119    -0.007969   -0.005911   -0.021471  
      0.905691 -1.866828  9.835407     0.002024   -0.029963   -0.006335  
      0.946537  1.484189  6.784822    -0.042481    0.011050   -0.011030  
      1.578046 -4.927882  9.818379     0.101493    0.042789   -0.003902  
      1.919114 -1.136237  7.528862     0.001768   -0.019954   -0.013898  
      1.822814 -0.458493  4.843009    -0.017908    0.042859    0.016037  
     -2.112116  1.004040 12.234918    -0.006180   -0.044393   -0.006499  
     -5.835003 -1.318374  7.225100     0.009204    0.089655   -0.029122  
     -1.660853  5.966816  7.202292    -0.017413    0.000161   -0.031371  
      3.427975  1.195837  3.552196     0.042938    0.010397   -0.027043  
      3.755711  0.867513  6.559133    -0.040356    0.036999   -0.012811  
      4.567696  3.377866  6.982545    -0.019649    0.006882    0.054606  
     -4.605311 -1.817566  8.162648     0.042420   -0.148794    0.169667  
     -1.848110 -0.265023  8.211638     0.053963    0.023110    0.192922  
     -1.844040 -0.328702 11.348481     0.294118    0.167965   -0.106262  
     -0.640795  5.020253  6.362633    -0.220195   -0.340646   -0.088132  
     -0.554945  1.953085  6.487406    -0.017014    0.313278    0.146777  
     -0.512643  1.977083  3.322417    -0.146927    0.077764   -0.165226  
      0.738954 -1.952910  8.228938     0.010810    0.063682    0.161395  
      0.774010 -1.948614 11.439142    -0.166756    0.116738   -0.166937  
      0.936684 -5.004455  8.332259    -0.166945   -0.129931   -0.076360  
      2.129588  0.288450  3.341592     0.159924    0.084547    0.092508  
      4.983073  1.873104  6.458328     0.046371   -0.218283    0.174729  
 
  41 f  =   22.696163 THz   142.604196 2PiTHz  757.062498 cm-1    93.863745 meV
             X         Y         Z           dx          dy          dz
      2.162788  0.275742  6.589245    -0.239426   -0.119187    0.094621  
     -4.368160  2.206426  9.090759     0.001016   -0.000965    0.003787  
      0.767787 -1.507404  4.812934    -0.149604    0.120423    0.007286  
     -0.180130 -1.041827  5.124046    -0.245122   -0.248913    0.026024  
      0.703275 -1.926760  3.799110     0.076609    0.061211   -0.001585  
      1.076922 -2.291114  5.516334     0.165635    0.168457    0.000660  
     -1.099424  5.142998  4.815610     0.017876   -0.000054   -0.000857  
     -4.198838 -3.355884  7.810850     0.006798   -0.016487   -0.001406  
     -3.336793 -0.842611  7.916637     0.012695    0.005610    0.012186  
     -1.683332  0.123718  9.790440     0.030193    0.045701    0.008423  
     -1.721283  1.340114  2.462858    -0.011784    0.090688    0.021624  
     -1.658970  1.067236  7.305861     0.015766    0.000025   -0.003880  
     -0.886382  1.809593  4.889787    -0.059273   -0.012694   -0.029728  
     -0.794530  3.511478  6.924303    -0.019827   -0.013284   -0.011724  
     -0.744559 -1.389991  7.800502    -0.006742   -0.007068    0.035212  
     -0.511081 -1.066991 11.912210     0.004433    0.028126    0.007389  
     -4.574959  1.428014  9.907608    -0.000700   -0.002857    0.000929  
      0.767671 -3.511149  7.726107    -0.031128   -0.011543   -0.086996  
      0.886889  5.516080  6.582860    -0.002142    0.016512   -0.011855  
      0.839020  1.151391  2.952119    -0.037116    0.021163    0.049824  
      0.905691 -1.866828  9.835407    -0.005734   -0.008074   -0.010981  
      0.946537  1.484189  6.784822     0.013806   -0.027990   -0.030778  
      1.578046 -4.927882  9.818379    -0.018178    0.009850   -0.004506  
      1.919114 -1.136237  7.528862    -0.025188    0.054465   -0.055744  
      1.822814 -0.458493  4.843009     0.155429   -0.135651   -0.022976  
     -2.112116  1.004040 12.234918    -0.041431   -0.038834   -0.021912  
     -5.835003 -1.318374  7.225100     0.020848    0.089850   -0.015548  
     -1.660853  5.966816  7.202292    -0.076439   -0.029721    0.006933  
      3.427975  1.195837  3.552196     0.007964    0.000547    0.004698  
      3.755711  0.867513  6.559133     0.081941   -0.017801   -0.019308  
      4.567696  3.377866  6.982545     0.026347   -0.015023   -0.078667  
     -4.605311 -1.817566  8.162648     0.063970    0.026619    0.133266  
     -1.848110 -0.265023  8.211638    -0.009048   -0.034775   -0.163070  
     -1.844040 -0.328702 11.348481    -0.112382    0.098036    0.194274  
     -0.640795  5.020253  6.362633     0.120746   -0.092450   -0.151751  
     -0.554945  1.953085  6.487406     0.046324    0.004745    0.188805  
     -0.512643  1.977083  3.322417     0.004706   -0.128984   -0.231119  
      0.738954 -1.952910  8.228938     0.042260    0.240948    0.001813  
      0.774010 -1.948614 11.439142    -0.053772   -0.187729   -0.023258  
      0.936684 -5.004455  8.332259     0.064702   -0.261923   -0.073669  
      2.129588  0.288450  3.341592    -0.067830    0.199100    0.060864  
      4.983073  1.873104  6.458328     0.189019    0.162189    0.151641  
 
  42 f  =   22.656671 THz   142.356065 2PiTHz  755.745213 cm-1    93.700422 meV
             X         Y         Z           dx          dy          dz
      2.162788  0.275742  6.589245    -0.117856    0.126557   -0.032068  
     -4.368160  2.206426  9.090759     0.003127   -0.003050   -0.002978  
      0.767787 -1.507404  4.812934     0.034429    0.021554    0.013547  
     -0.180130 -1.041827  5.124046     0.017821    0.015177    0.003013  
      0.703275 -1.926760  3.799110     0.037934    0.036449   -0.004253  
      1.076922 -2.291114  5.516334    -0.025930   -0.017042   -0.002341  
     -1.099424  5.142998  4.815610    -0.065055   -0.012832    0.022519  
     -4.198838 -3.355884  7.810850     0.016855   -0.009243   -0.061479  
     -3.336793 -0.842611  7.916637     0.043803   -0.037982    0.058771  
     -1.683332  0.123718  9.790440     0.027858    0.015200    0.012786  
     -1.721283  1.340114  2.462858     0.005119    0.050989   -0.013876  
     -1.658970  1.067236  7.305861    -0.156301    0.053495    0.018427  
     -0.886382  1.809593  4.889787     0.008549    0.011358   -0.008218  
     -0.794530  3.511478  6.924303    -0.014840    0.010323   -0.013440  
     -0.744559 -1.389991  7.800502     0.014695    0.029194   -0.045705  
     -0.511081 -1.066991 11.912210    -0.012160    0.019579    0.056766  
     -4.574959  1.428014  9.907608    -0.002136   -0.000018    0.002021  
      0.767671 -3.511149  7.726107    -0.010689    0.009138    0.010500  
      0.886889  5.516080  6.582860     0.009075   -0.036634    0.014476  
      0.839020  1.151391  2.952119     0.023561    0.037252    0.003771  
      0.905691 -1.866828  9.835407    -0.001680    0.006727   -0.020470  
      0.946537  1.484189  6.784822     0.013072   -0.089807   -0.006871  
      1.578046 -4.927882  9.818379    -0.014666   -0.012241   -0.000439  
      1.919114 -1.136237  7.528862     0.014287   -0.062666    0.026290  
      1.822814 -0.458493  4.843009    -0.020994   -0.007397   -0.005183  
     -2.112116  1.004040 12.234918    -0.047501   -0.050610    0.013554  
     -5.835003 -1.318374  7.225100     0.001519    0.092791    0.015204  
     -1.660853  5.966816  7.202292     0.103734    0.020154   -0.006350  
      3.427975  1.195837  3.552196    -0.053860    0.005791    0.036507  
      3.755711  0.867513  6.559133     0.037987   -0.006336   -0.012392  
      4.567696  3.377866  6.982545     0.025261   -0.014319   -0.009105  
     -4.605311 -1.817566  8.162648     0.358312    0.237712    0.000475  
     -1.848110 -0.265023  8.211638    -0.333909   -0.312466    0.126345  
     -1.844040 -0.328702 11.348481     0.011280    0.158062   -0.007702  
     -0.640795  5.020253  6.362633    -0.143051    0.013423    0.136567  
     -0.554945  1.953085  6.487406     0.264666    0.165467   -0.206213  
     -0.512643  1.977083  3.322417    -0.083581   -0.153309    0.087406  
      0.738954 -1.952910  8.228938     0.008216   -0.063481    0.155768  
      0.774010 -1.948614 11.439142    -0.103245   -0.137674   -0.208378  
      0.936684 -5.004455  8.332259     0.180643    0.036037   -0.103120  
      2.129588  0.288450  3.341592    -0.086194   -0.173521   -0.095950  
      4.983073  1.873104  6.458328     0.049217    0.065770    0.074022  
 
  43 f  =   22.573690 THz   141.834677 2PiTHz  752.977244 cm-1    93.357238 meV
             X         Y         Z           dx          dy          dz
      2.162788  0.275742  6.589245    -0.397032   -0.069211    0.045708  
     -4.368160  2.206426  9.090759     0.000797    0.000821   -0.002823  
      0.767787 -1.507404  4.812934     0.122232   -0.070660   -0.013223  
     -0.180130 -1.041827  5.124046     0.200393    0.218990   -0.017593  
      0.703275 -1.926760  3.799110    -0.085519   -0.079436    0.015002  
      1.076922 -2.291114  5.516334    -0.076537   -0.096207   -0.002609  
     -1.099424  5.142998  4.815610     0.012245    0.002661    0.012569  
     -4.198838 -3.355884  7.810850     0.013523   -0.015166    0.027103  
     -3.336793 -0.842611  7.916637    -0.017729    0.024692   -0.043428  
     -1.683332  0.123718  9.790440    -0.026519   -0.026954    0.002152  
     -1.721283  1.340114  2.462858    -0.027657    0.107622    0.022431  
     -1.658970  1.067236  7.305861    -0.093873    0.015820   -0.030375  
     -0.886382  1.809593  4.889787    -0.055364   -0.019307   -0.034384  
     -0.794530  3.511478  6.924303    -0.043972    0.005962   -0.002512  
     -0.744559 -1.389991  7.800502     0.016587   -0.010748    0.003739  
     -0.511081 -1.066991 11.912210     0.018562    0.021859   -0.010181  
     -4.574959  1.428014  9.907608    -0.000026    0.003360   -0.000093  
      0.767671 -3.511149  7.726107     0.006643    0.041497    0.061484  
      0.886889  5.516080  6.582860    -0.024539    0.026683    0.011827  
      0.839020  1.151391  2.952119    -0.015545    0.020649    0.012301  
      0.905691 -1.866828  9.835407     0.024780    0.022175   -0.015529  
      0.946537  1.484189  6.784822     0.024663   -0.091435   -0.058714  
      1.578046 -4.927882  9.818379    -0.106156   -0.053538    0.037569  
      1.919114 -1.136237  7.528862    -0.032541    0.032184    0.012470  
      1.822814 -0.458493  4.843009    -0.108745    0.071156    0.026999  
     -2.112116  1.004040 12.234918     0.068633    0.040168   -0.002532  
     -5.835003 -1.318374  7.225100     0.014534    0.033694   -0.027018  
     -1.660853  5.966816  7.202292    -0.016124   -0.015562   -0.020438  
      3.427975  1.195837  3.552196     0.021055   -0.010410    0.000699  
      3.755711  0.867513  6.559133     0.134359   -0.021971   -0.008672  
      4.567696  3.377866  6.982545     0.002620   -0.004352   -0.074311  
     -4.605311 -1.817566  8.162648    -0.045772   -0.055521    0.040845  
     -1.848110 -0.265023  8.211638     0.064396   -0.015599    0.171948  
     -1.844040 -0.328702 11.348481     0.031353   -0.165081   -0.203898  
     -0.640795  5.020253  6.362633     0.058810   -0.002675   -0.044008  
     -0.554945  1.953085  6.487406     0.219632    0.013439    0.116502  
     -0.512643  1.977083  3.322417    -0.156748   -0.024771   -0.225140  
      0.738954 -1.952910  8.228938     0.036505   -0.066143   -0.204420  
      0.774010 -1.948614 11.439142    -0.059505   -0.094444    0.170544  
      0.936684 -5.004455  8.332259    -0.083718    0.185942    0.132403  
      2.129588  0.288450  3.341592     0.029229   -0.010350    0.046001  
      4.983073  1.873104  6.458328     0.360939    0.183022    0.039719  
 
  44 f  =   22.505796 THz   141.408088 2PiTHz  750.712555 cm-1    93.076452 meV
             X         Y         Z           dx          dy          dz
      2.162788  0.275742  6.589245     0.051857   -0.183085    0.042346  
     -4.368160  2.206426  9.090759    -0.000166    0.002028   -0.003233  
      0.767787 -1.507404  4.812934     0.176519   -0.147717   -0.038223  
     -0.180130 -1.041827  5.124046     0.317509    0.330970   -0.020998  
      0.703275 -1.926760  3.799110    -0.141595   -0.119848    0.004202  
      1.076922 -2.291114  5.516334    -0.154921   -0.167365    0.006843  
     -1.099424  5.142998  4.815610     0.022960    0.004664   -0.010828  
     -4.198838 -3.355884  7.810850     0.034346    0.016694   -0.060932  
     -3.336793 -0.842611  7.916637    -0.000434   -0.018789    0.022114  
     -1.683332  0.123718  9.790440     0.029960    0.042485    0.020226  
     -1.721283  1.340114  2.462858     0.011241   -0.077043    0.000690  
     -1.658970  1.067236  7.305861     0.008762    0.021202    0.009234  
     -0.886382  1.809593  4.889787     0.022488    0.002674    0.022207  
     -0.794530  3.511478  6.924303     0.037045   -0.017016   -0.046188  
     -0.744559 -1.389991  7.800502     0.020724    0.019497    0.065243  
     -0.511081 -1.066991 11.912210     0.002007   -0.005480   -0.028705  
     -4.574959  1.428014  9.907608     0.002463    0.004266   -0.001573  
      0.767671 -3.511149  7.726107    -0.032175   -0.037386   -0.081217  
      0.886889  5.516080  6.582860     0.000101   -0.008244   -0.008777  
      0.839020  1.151391  2.952119    -0.019095   -0.001418    0.035664  
      0.905691 -1.866828  9.835407    -0.004624   -0.004005    0.010023  
      0.946537  1.484189  6.784822    -0.031502    0.055644    0.023126  
      1.578046 -4.927882  9.818379    -0.010364    0.018846   -0.022169  
      1.919114 -1.136237  7.528862    -0.024515    0.079012   -0.047486  
      1.822814 -0.458493  4.843009    -0.164567    0.137615    0.022248  
     -2.112116  1.004040 12.234918    -0.074320   -0.032897   -0.013123  
     -5.835003 -1.318374  7.225100     0.010853   -0.030523   -0.004799  
     -1.660853  5.966816  7.202292    -0.065380   -0.001330   -0.013281  
      3.427975  1.195837  3.552196    -0.009421    0.016995   -0.005044  
      3.755711  0.867513  6.559133    -0.008628   -0.018998    0.007428  
      4.567696  3.377866  6.982545     0.035743   -0.002763   -0.058317  
     -4.605311 -1.817566  8.162648    -0.037453    0.131878    0.034450  
     -1.848110 -0.265023  8.211638    -0.001042   -0.136073   -0.125604  
     -1.844040 -0.328702 11.348481    -0.048435    0.162930    0.199183  
     -0.640795  5.020253  6.362633     0.046336   -0.207733   -0.083727  
     -0.554945  1.953085  6.487406    -0.080047    0.150768   -0.066748  
     -0.512643  1.977083  3.322417     0.150803   -0.124728    0.113278  
      0.738954 -1.952910  8.228938    -0.018603    0.234962   -0.084224  
      0.774010 -1.948614 11.439142     0.042272   -0.089193    0.106268  
      0.936684 -5.004455  8.332259     0.138691   -0.248698   -0.040493  
      2.129588  0.288450  3.341592    -0.105542    0.136705    0.094747  
      4.983073  1.873104  6.458328    -0.104250    0.126034   -0.034307  
 
  45 f  =   22.368542 THz   140.545693 2PiTHz  746.134240 cm-1    92.508814 meV
             X         Y         Z           dx          dy          dz
      2.162788  0.275742  6.589245     0.001124   -0.317245    0.109669  
     -4.368160  2.206426  9.090759     0.000184   -0.000146    0.002575  
      0.767787 -1.507404  4.812934    -0.102553    0.099140   -0.006796  
     -0.180130 -1.041827  5.124046    -0.165999   -0.162218    0.012871  
      0.703275 -1.926760  3.799110     0.045070    0.018136    0.007327  
      1.076922 -2.291114  5.516334     0.148683    0.143169   -0.004505  
     -1.099424  5.142998  4.815610    -0.004205    0.026029   -0.001228  
     -4.198838 -3.355884  7.810850     0.044971    0.011997   -0.054729  
     -3.336793 -0.842611  7.916637    -0.020119   -0.021489   -0.005123  
     -1.683332  0.123718  9.790440    -0.023446   -0.037684    0.012193  
     -1.721283  1.340114  2.462858     0.032229   -0.091077   -0.019999  
     -1.658970  1.067236  7.305861    -0.050604    0.038706   -0.008695  
     -0.886382  1.809593  4.889787     0.099363    0.003015    0.034845  
     -0.794530  3.511478  6.924303     0.053506   -0.012905   -0.046398  
     -0.744559 -1.389991  7.800502     0.002659   -0.021349   -0.008141  
     -0.511081 -1.066991 11.912210     0.014378   -0.017440   -0.049672  
     -4.574959  1.428014  9.907608    -0.000787   -0.001231    0.000228  
      0.767671 -3.511149  7.726107    -0.028874    0.005891   -0.000862  
      0.886889  5.516080  6.582860    -0.007822   -0.010119    0.018923  
      0.839020  1.151391  2.952119     0.014351   -0.004363   -0.108440  
      0.905691 -1.866828  9.835407     0.003905    0.004945    0.003488  
      0.946537  1.484189  6.784822    -0.037680    0.079942    0.059664  
      1.578046 -4.927882  9.818379    -0.046538   -0.017822    0.014389  
      1.919114 -1.136237  7.528862    -0.092130    0.154131   -0.064272  
      1.822814 -0.458493  4.843009     0.077265   -0.080012    0.000265  
     -2.112116  1.004040 12.234918     0.023097    0.023093   -0.007948  
     -5.835003 -1.318374  7.225100     0.003366   -0.049955   -0.012850  
     -1.660853  5.966816  7.202292     0.006990   -0.001324   -0.037191  
      3.427975  1.195837  3.552196     0.029804    0.015190   -0.024419  
      3.755711  0.867513  6.559133     0.019257   -0.018555    0.007927  
      4.567696  3.377866  6.982545     0.024850    0.007611   -0.067171  
     -4.605311 -1.817566  8.162648    -0.036187    0.069375   -0.069607  
     -1.848110 -0.265023  8.211638    -0.054611   -0.095318    0.202424  
     -1.844040 -0.328702 11.348481     0.136080   -0.017404   -0.151897  
     -0.640795  5.020253  6.362633    -0.084439   -0.164280    0.079563  
     -0.554945  1.953085  6.487406    -0.063473    0.240266   -0.287692  
     -0.512643  1.977083  3.322417    -0.118208    0.047445    0.298306  
      0.738954 -1.952910  8.228938     0.152903    0.090604   -0.244490  
      0.774010 -1.948614 11.439142    -0.018545   -0.020417    0.252392  
      0.936684 -5.004455  8.332259    -0.087926   -0.010161    0.141723  
      2.129588  0.288450  3.341592     0.139158   -0.029886    0.052213  
      4.983073  1.873104  6.458328    -0.011992    0.147447   -0.107132  
 
  46 f  =   20.794671 THz   130.656774 2PiTHz  693.635574 cm-1    85.999812 meV
             X         Y         Z           dx          dy          dz
      2.162788  0.275742  6.589245    -0.055512    0.003462    0.114583  
     -4.368160  2.206426  9.090759    -0.002448   -0.001581   -0.004621  
      0.767787 -1.507404  4.812934    -0.005024   -0.070935    0.176366  
     -0.180130 -1.041827  5.124046    -0.064502   -0.094270   -0.003867  
      0.703275 -1.926760  3.799110     0.126404    0.108191    0.034497  
      1.076922 -2.291114  5.516334    -0.274507   -0.257289   -0.015007  
     -1.099424  5.142998  4.815610     0.000544   -0.043465    0.006498  
     -4.198838 -3.355884  7.810850    -0.003478    0.012690   -0.008309  
     -3.336793 -0.842611  7.916637     0.036818   -0.019197    0.014711  
     -1.683332  0.123718  9.790440    -0.024799   -0.016426   -0.019023  
     -1.721283  1.340114  2.462858    -0.006703   -0.036522    0.009760  
     -1.658970  1.067236  7.305861    -0.043871   -0.027333    0.004718  
     -0.886382  1.809593  4.889787    -0.070393    0.008981   -0.006524  
     -0.794530  3.511478  6.924303    -0.011119    0.023135    0.003748  
     -0.744559 -1.389991  7.800502    -0.047712   -0.004414   -0.033643  
     -0.511081 -1.066991 11.912210     0.024291   -0.021952   -0.044619  
     -4.574959  1.428014  9.907608     0.001426    0.000180    0.001898  
      0.767671 -3.511149  7.726107     0.020993   -0.005816   -0.123639  
      0.886889  5.516080  6.582860     0.018620   -0.032157    0.009393  
      0.839020  1.151391  2.952119     0.050047   -0.065090    0.122341  
      0.905691 -1.866828  9.835407     0.002643   -0.024660    0.042268  
      0.946537  1.484189  6.784822     0.045174   -0.074312   -0.043510  
      1.578046 -4.927882  9.818379     0.153359    0.031177   -0.011835  
      1.919114 -1.136237  7.528862    -0.015412    0.055267   -0.091807  
      1.822814 -0.458493  4.843009     0.035162    0.051389    0.082217  
     -2.112116  1.004040 12.234918     0.083911    0.029268   -0.030155  
     -5.835003 -1.318374  7.225100    -0.033170   -0.066720   -0.020024  
     -1.660853  5.966816  7.202292     0.056602    0.046995    0.091596  
      3.427975  1.195837  3.552196    -0.029547   -0.062820   -0.012750  
      3.755711  0.867513  6.559133    -0.029720   -0.047697   -0.000063  
      4.567696  3.377866  6.982545     0.052158    0.046712   -0.050590  
     -4.605311 -1.817566  8.162648     0.002069    0.133275   -0.074169  
     -1.848110 -0.265023  8.211638    -0.041069    0.000762    0.070712  
     -1.844040 -0.328702 11.348481     0.127574   -0.056014   -0.090042  
     -0.640795  5.020253  6.362633    -0.153942    0.154832    0.108625  
     -0.554945  1.953085  6.487406     0.105670   -0.079625    0.066848  
     -0.512643  1.977083  3.322417     0.186457   -0.118570   -0.063451  
      0.738954 -1.952910  8.228938     0.067085    0.191883    0.006910  
      0.774010 -1.948614 11.439142    -0.048279    0.021194    0.097764  
      0.936684 -5.004455  8.332259    -0.302597   -0.186513    0.062544  
      2.129588  0.288450  3.341592     0.116480    0.188495   -0.389571  
      4.983073  1.873104  6.458328    -0.131310    0.057106    0.055137  
 
  47 f  =   20.018516 THz   125.780043 2PiTHz  667.745806 cm-1    82.789891 meV
             X         Y         Z           dx          dy          dz
      2.162788  0.275742  6.589245    -0.152743    0.030911    0.123413  
     -4.368160  2.206426  9.090759     0.002081    0.001229   -0.000793  
      0.767787 -1.507404  4.812934     0.000476    0.000419   -0.058935  
     -0.180130 -1.041827  5.124046     0.032469    0.035382    0.011850  
      0.703275 -1.926760  3.799110    -0.073022   -0.079377    0.002616  
      1.076922 -2.291114  5.516334     0.055587    0.059947    0.006374  
     -1.099424  5.142998  4.815610    -0.023356    0.006426   -0.102815  
     -4.198838 -3.355884  7.810850    -0.102951    0.036300    0.095299  
     -3.336793 -0.842611  7.916637    -0.083495   -0.049931    0.000508  
     -1.683332  0.123718  9.790440     0.009019   -0.032172    0.099935  
     -1.721283  1.340114  2.462858     0.068377   -0.082999    0.062703  
     -1.658970  1.067236  7.305861    -0.123561    0.075681   -0.023497  
     -0.886382  1.809593  4.889787    -0.079534   -0.025039   -0.031407  
     -0.794530  3.511478  6.924303    -0.127593   -0.019821    0.163073  
     -0.744559 -1.389991  7.800502    -0.023034   -0.075954   -0.093793  
     -0.511081 -1.066991 11.912210    -0.093520   -0.040576   -0.117546  
     -4.574959  1.428014  9.907608    -0.003074    0.001690    0.000162  
      0.767671 -3.511149  7.726107    -0.049959   -0.026397    0.077487  
      0.886889  5.516080  6.582860     0.097126    0.033939    0.011857  
      0.839020  1.151391  2.952119    -0.056938   -0.038001   -0.024905  
      0.905691 -1.866828  9.835407    -0.038214   -0.042634    0.003413  
      0.946537  1.484189  6.784822     0.098769   -0.149139   -0.025653  
      1.578046 -4.927882  9.818379     0.073586    0.052625   -0.102897  
      1.919114 -1.136237  7.528862    -0.044861    0.144859   -0.087884  
      1.822814 -0.458493  4.843009     0.012562   -0.004879   -0.049549  
     -2.112116  1.004040 12.234918    -0.074245   -0.093311   -0.005064  
     -5.835003 -1.318374  7.225100     0.040491   -0.111287    0.059036  
     -1.660853  5.966816  7.202292    -0.102935   -0.027089    0.033652  
      3.427975  1.195837  3.552196     0.036885    0.020082    0.013471  
      3.755711  0.867513  6.559133    -0.122315   -0.063330    0.009489  
      4.567696  3.377866  6.982545    -0.067978    0.071076    0.095482  
     -4.605311 -1.817566  8.162648     0.022984   -0.105795   -0.096596  
     -1.848110 -0.265023  8.211638    -0.154087   -0.013591    0.132590  
     -1.844040 -0.328702 11.348481     0.083766    0.121795    0.117082  
     -0.640795  5.020253  6.362633     0.091174    0.091996   -0.129445  
     -0.554945  1.953085  6.487406     0.303810   -0.118434   -0.109888  
     -0.512643  1.977083  3.322417     0.112664    0.215964    0.003917  
      0.738954 -1.952910  8.228938     0.243171   -0.007051   -0.059993  
      0.774010 -1.948614 11.439142     0.019393    0.281297    0.081081  
      0.936684 -5.004455  8.332259     0.042503   -0.102289   -0.206846  
      2.129588  0.288450  3.341592     0.007310    0.077445    0.127571  
      4.983073  1.873104  6.458328    -0.040243   -0.145900    0.006103  
 
  48 f  =   19.686032 THz   123.690986 2PiTHz  656.655341 cm-1    81.414849 meV
             X         Y         Z           dx          dy          dz
      2.162788  0.275742  6.589245     0.207580   -0.284668    0.119805  
     -4.368160  2.206426  9.090759     0.001398    0.000302    0.000993  
      0.767787 -1.507404  4.812934     0.023729    0.015239    0.058005  
     -0.180130 -1.041827  5.124046    -0.007889   -0.009267   -0.003158  
      0.703275 -1.926760  3.799110     0.058203    0.041239    0.015124  
      1.076922 -2.291114  5.516334    -0.061839   -0.063921   -0.014056  
     -1.099424  5.142998  4.815610    -0.054348    0.008336    0.049798  
     -4.198838 -3.355884  7.810850    -0.068933   -0.099813    0.050293  
     -3.336793 -0.842611  7.916637    -0.041281    0.117821   -0.081085  
     -1.683332  0.123718  9.790440    -0.008628    0.018082    0.034133  
     -1.721283  1.340114  2.462858     0.044844    0.160055    0.038885  
     -1.658970  1.067236  7.305861    -0.137610    0.006820    0.044665  
     -0.886382  1.809593  4.889787     0.026389    0.004600   -0.126557  
     -0.794530  3.511478  6.924303    -0.025564    0.103597    0.072270  
     -0.744559 -1.389991  7.800502     0.090966    0.011560    0.063708  
     -0.511081 -1.066991 11.912210    -0.069945    0.084715    0.080542  
     -4.574959  1.428014  9.907608    -0.001443   -0.000587    0.001848  
      0.767671 -3.511149  7.726107    -0.026729    0.098958    0.043168  
      0.886889  5.516080  6.582860    -0.016868    0.048270   -0.011685  
      0.839020  1.151391  2.952119    -0.056646    0.059727    0.113123  
      0.905691 -1.866828  9.835407     0.008897   -0.023981   -0.110665  
      0.946537  1.484189  6.784822     0.074365    0.083805    0.079233  
      1.578046 -4.927882  9.818379     0.044331    0.037070    0.036513  
      1.919114 -1.136237  7.528862    -0.151343    0.100727   -0.037424  
      1.822814 -0.458493  4.843009     0.001050    0.003641    0.053442  
     -2.112116  1.004040 12.234918     0.066432   -0.051434   -0.021348  
     -5.835003 -1.318374  7.225100     0.045090    0.151918    0.004871  
     -1.660853  5.966816  7.202292     0.042807   -0.030257    0.012740  
      3.427975  1.195837  3.552196    -0.065048   -0.026593    0.054531  
      3.755711  0.867513  6.559133    -0.093726    0.072580   -0.033034  
      4.567696  3.377866  6.982545    -0.036623   -0.060443    0.073333  
     -4.605311 -1.817566  8.162648     0.086223   -0.201824    0.076873  
     -1.848110 -0.265023  8.211638     0.170201   -0.178179    0.144785  
     -1.844040 -0.328702 11.348481    -0.165850   -0.107268   -0.107526  
     -0.640795  5.020253  6.362633     0.162971    0.123243    0.006512  
     -0.554945  1.953085  6.487406    -0.084379    0.047123   -0.179291  
     -0.512643  1.977083  3.322417     0.061892   -0.040825   -0.082564  
      0.738954 -1.952910  8.228938     0.024556    0.135929   -0.152488  
      0.774010 -1.948614 11.439142    -0.068766    0.031843   -0.091285  
      0.936684 -5.004455  8.332259     0.098407    0.057582   -0.076089  
      2.129588  0.288450  3.341592    -0.219019   -0.007479   -0.168025  
      4.983073  1.873104  6.458328     0.026786   -0.244451    0.107482  
 
  49 f  =   18.997177 THz   119.362784 2PiTHz  633.677618 cm-1    78.565976 meV
             X         Y         Z           dx          dy          dz
      2.162788  0.275742  6.589245     0.045462    0.044523    0.028002  
     -4.368160  2.206426  9.090759     0.003436   -0.000665    0.000955  
      0.767787 -1.507404  4.812934     0.039424    0.076925   -0.183597  
     -0.180130 -1.041827  5.124046     0.082349    0.094496    0.004071  
      0.703275 -1.926760  3.799110    -0.145043   -0.120929   -0.028504  
      1.076922 -2.291114  5.516334     0.222123    0.226351    0.009172  
     -1.099424  5.142998  4.815610    -0.096029   -0.008640    0.038117  
     -4.198838 -3.355884  7.810850     0.035618   -0.046296   -0.027837  
     -3.336793 -0.842611  7.916637     0.079898    0.034162   -0.023240  
     -1.683332  0.123718  9.790440    -0.084616   -0.064684    0.015670  
     -1.721283  1.340114  2.462858     0.000996    0.041151   -0.053405  
     -1.658970  1.067236  7.305861    -0.040759   -0.029691   -0.016843  
     -0.886382  1.809593  4.889787    -0.028253    0.047252    0.012431  
     -0.794530  3.511478  6.924303    -0.040301   -0.024353   -0.010097  
     -0.744559 -1.389991  7.800502    -0.088374   -0.043492   -0.057900  
     -0.511081 -1.066991 11.912210     0.018725    0.017188   -0.072865  
     -4.574959  1.428014  9.907608    -0.002508    0.001169   -0.001666  
      0.767671 -3.511149  7.726107    -0.028374    0.050973   -0.171949  
      0.886889  5.516080  6.582860     0.032785    0.078268   -0.015408  
      0.839020  1.151391  2.952119     0.057388    0.029185    0.037516  
      0.905691 -1.866828  9.835407     0.033509   -0.039792    0.063681  
      0.946537  1.484189  6.784822     0.055100   -0.007531   -0.000710  
      1.578046 -4.927882  9.818379     0.154149    0.033307    0.090129  
      1.919114 -1.136237  7.528862     0.073260    0.008429   -0.044725  
      1.822814 -0.458493  4.843009    -0.010650    0.008689   -0.235550  
     -2.112116  1.004040 12.234918     0.082837   -0.062429   -0.100666  
     -5.835003 -1.318374  7.225100    -0.091193   -0.012527   -0.074213  
     -1.660853  5.966816  7.202292     0.033789    0.061922    0.023075  
      3.427975  1.195837  3.552196    -0.138761   -0.032639   -0.018371  
      3.755711  0.867513  6.559133    -0.036454   -0.023166   -0.018200  
      4.567696  3.377866  6.982545     0.118951    0.038597   -0.117989  
     -4.605311 -1.817566  8.162648    -0.009248    0.060604   -0.108615  
     -1.848110 -0.265023  8.211638     0.111437    0.097266    0.152848  
     -1.844040 -0.328702 11.348481     0.134193   -0.141531   -0.132102  
     -0.640795  5.020253  6.362633     0.043307    0.112764    0.180422  
     -0.554945  1.953085  6.487406     0.005255   -0.109646    0.046349  
     -0.512643  1.977083  3.322417     0.080231   -0.167785   -0.026769  
      0.738954 -1.952910  8.228938    -0.030986    0.210564    0.113913  
      0.774010 -1.948614 11.439142    -0.168296   -0.009567    0.067984  
      0.936684 -5.004455  8.332259     0.012183   -0.096499    0.036329  
      2.129588  0.288450  3.341592    -0.218868   -0.196291    0.188656  
      4.983073  1.873104  6.458328    -0.152382    0.039713    0.167447  
 
  50 f  =   18.394143 THz   115.573811 2PiTHz  613.562577 cm-1    76.072030 meV
             X         Y         Z           dx          dy          dz
      2.162788  0.275742  6.589245    -0.164121    0.046582   -0.037008  
     -4.368160  2.206426  9.090759    -0.003792    0.002513    0.000689  
      0.767787 -1.507404  4.812934    -0.000447   -0.035852    0.094698  
     -0.180130 -1.041827  5.124046    -0.024801   -0.029118   -0.001495  
      0.703275 -1.926760  3.799110     0.101253    0.101934   -0.003908  
      1.076922 -2.291114  5.516334    -0.126885   -0.120849   -0.001022  
     -1.099424  5.142998  4.815610    -0.054255    0.085057    0.080137  
     -4.198838 -3.355884  7.810850     0.096695   -0.103866   -0.071925  
     -3.336793 -0.842611  7.916637    -0.043722    0.044764   -0.085092  
     -1.683332  0.123718  9.790440    -0.050364    0.026671    0.132077  
     -1.721283  1.340114  2.462858     0.095400   -0.015560   -0.012232  
     -1.658970  1.067236  7.305861     0.031947    0.108681   -0.094921  
     -0.886382  1.809593  4.889787     0.098631    0.023003    0.037483  
     -0.794530  3.511478  6.924303    -0.030051   -0.063673   -0.048528  
     -0.744559 -1.389991  7.800502     0.003434   -0.135081   -0.142709  
     -0.511081 -1.066991 11.912210     0.033653   -0.009882   -0.153279  
     -4.574959  1.428014  9.907608     0.003951   -0.003660   -0.002851  
      0.767671 -3.511149  7.726107    -0.043936    0.029978   -0.022363  
      0.886889  5.516080  6.582860    -0.022484    0.126182   -0.093142  
      0.839020  1.151391  2.952119    -0.050228    0.076651   -0.036755  
      0.905691 -1.866828  9.835407    -0.022525   -0.022852    0.062899  
      0.946537  1.484189  6.784822    -0.099732   -0.018392   -0.020490  
      1.578046 -4.927882  9.818379     0.010073   -0.033187   -0.012609  
      1.919114 -1.136237  7.528862    -0.019134   -0.079671   -0.027303  
      1.822814 -0.458493  4.843009     0.031902   -0.023773    0.177043  
     -2.112116  1.004040 12.234918    -0.035375   -0.061935   -0.068188  
     -5.835003 -1.318374  7.225100    -0.112584    0.007284   -0.093386  
     -1.660853  5.966816  7.202292    -0.025563   -0.014903   -0.076256  
      3.427975  1.195837  3.552196    -0.001742    0.017902    0.050849  
      3.755711  0.867513  6.559133     0.061137   -0.057848   -0.039205  
      4.567696  3.377866  6.982545     0.017826    0.107548   -0.040194  
     -4.605311 -1.817566  8.162648    -0.212983   -0.159771   -0.040160  
     -1.848110 -0.265023  8.211638     0.194593    0.158564    0.048404  
     -1.844040 -0.328702 11.348481     0.066919   -0.134171    0.201052  
     -0.640795  5.020253  6.362633     0.189652   -0.145654    0.132799  
     -0.554945  1.953085  6.487406     0.029767    0.069750   -0.167109  
     -0.512643  1.977083  3.322417    -0.073002   -0.056337    0.218127  
      0.738954 -1.952910  8.228938     0.097629   -0.042742    0.256138  
      0.774010 -1.948614 11.439142    -0.102796    0.075350   -0.082548  
      0.936684 -5.004455  8.332259     0.130430    0.049525   -0.139286  
      2.129588  0.288450  3.341592    -0.102248    0.056230   -0.113457  
      4.983073  1.873104  6.458328     0.058073    0.113980    0.115608  
 
  51 f  =   18.083898 THz   113.624483 2PiTHz  603.213912 cm-1    74.788960 meV
             X         Y         Z           dx          dy          dz
      2.162788  0.275742  6.589245     0.025651   -0.046324    0.117014  
     -4.368160  2.206426  9.090759    -0.005049    0.001653   -0.002323  
      0.767787 -1.507404  4.812934     0.017972    0.042633   -0.039353  
     -0.180130 -1.041827  5.124046     0.008756    0.008783   -0.000912  
      0.703275 -1.926760  3.799110    -0.013340   -0.019378   -0.005064  
      1.076922 -2.291114  5.516334     0.067385    0.067930   -0.000143  
     -1.099424  5.142998  4.815610     0.212679   -0.041670    0.069928  
     -4.198838 -3.355884  7.810850     0.069626    0.104746   -0.061622  
     -3.336793 -0.842611  7.916637    -0.095731   -0.053615   -0.043118  
     -1.683332  0.123718  9.790440     0.076340    0.208542    0.043653  
     -1.721283  1.340114  2.462858    -0.029870   -0.109232   -0.039225  
     -1.658970  1.067236  7.305861    -0.076341    0.074080   -0.062357  
     -0.886382  1.809593  4.889787    -0.100177   -0.097188    0.037181  
     -0.794530  3.511478  6.924303     0.000302    0.111692   -0.106102  
     -0.744559 -1.389991  7.800502     0.087840   -0.079969   -0.035555  
     -0.511081 -1.066991 11.912210     0.094745    0.012304    0.023360  
     -4.574959  1.428014  9.907608     0.006348    0.003629    0.002035  
      0.767671 -3.511149  7.726107    -0.042324    0.074213   -0.035739  
      0.886889  5.516080  6.582860    -0.164812   -0.003775   -0.045768  
      0.839020  1.151391  2.952119     0.068358   -0.013817   -0.009253  
      0.905691 -1.866828  9.835407    -0.077546   -0.015048   -0.002605  
      0.946537  1.484189  6.784822     0.025311   -0.114594   -0.054867  
      1.578046 -4.927882  9.818379     0.142561   -0.017788    0.022553  
      1.919114 -1.136237  7.528862    -0.124855    0.080551   -0.075291  
      1.822814 -0.458493  4.843009    -0.024269    0.041191   -0.044711  
     -2.112116  1.004040 12.234918     0.092016    0.086505   -0.034225  
     -5.835003 -1.318374  7.225100     0.015835   -0.078170   -0.016363  
     -1.660853  5.966816  7.202292     0.173133   -0.034814   -0.046392  
      3.427975  1.195837  3.552196    -0.066967    0.006920    0.011501  
      3.755711  0.867513  6.559133    -0.061053   -0.035299   -0.004582  
      4.567696  3.377866  6.982545     0.000400    0.040285    0.022729  
     -4.605311 -1.817566  8.162648    -0.221788    0.047349    0.213701  
     -1.848110 -0.265023  8.211638    -0.010520   -0.130615   -0.114600  
     -1.844040 -0.328702 11.348481    -0.157988   -0.256004    0.148492  
     -0.640795  5.020253  6.362633    -0.096502    0.013738   -0.065809  
     -0.554945  1.953085  6.487406     0.159516    0.231483    0.155985  
     -0.512643  1.977083  3.322417     0.006153    0.094353   -0.051708  
      0.738954 -1.952910  8.228938     0.173052    0.023039    0.096291  
      0.774010 -1.948614 11.439142     0.131606    0.023488   -0.099502  
      0.936684 -5.004455  8.332259    -0.049434    0.098569    0.002029  
      2.129588  0.288450  3.341592     0.016410   -0.265854   -0.034855  
      4.983073  1.873104  6.458328    -0.156744    0.005146    0.030469  
 
  52 f  =   17.839794 THz   112.090731 2PiTHz  595.071469 cm-1    73.779426 meV
             X         Y         Z           dx          dy          dz
      2.162788  0.275742  6.589245    -0.251072   -0.209685    0.033981  
     -4.368160  2.206426  9.090759     0.003566    0.000389    0.004702  
      0.767787 -1.507404  4.812934     0.026073    0.029848   -0.054150  
     -0.180130 -1.041827  5.124046     0.044372    0.049632    0.010748  
      0.703275 -1.926760  3.799110    -0.066987   -0.053978    0.004441  
      1.076922 -2.291114  5.516334     0.073732    0.080157    0.012674  
     -1.099424  5.142998  4.815610    -0.006393    0.016309   -0.052655  
     -4.198838 -3.355884  7.810850    -0.055947   -0.043580    0.047555  
     -3.336793 -0.842611  7.916637    -0.003636    0.061920    0.078285  
     -1.683332  0.123718  9.790440    -0.048684    0.080890   -0.090936  
     -1.721283  1.340114  2.462858     0.092712   -0.072125    0.077314  
     -1.658970  1.067236  7.305861     0.007246    0.045823    0.076314  
     -0.886382  1.809593  4.889787     0.029862    0.052276   -0.021578  
     -0.794530  3.511478  6.924303     0.070887   -0.068534    0.029238  
     -0.744559 -1.389991  7.800502     0.121834    0.016763    0.104108  
     -0.511081 -1.066991 11.912210     0.064739   -0.100163    0.115960  
     -4.574959  1.428014  9.907608     0.004181   -0.006101   -0.001478  
      0.767671 -3.511149  7.726107     0.070999    0.137951    0.076869  
      0.886889  5.516080  6.582860     0.013210   -0.064270    0.045342  
      0.839020  1.151391  2.952119    -0.022559   -0.031178    0.045284  
      0.905691 -1.866828  9.835407    -0.054137   -0.037817   -0.075959  
      0.946537  1.484189  6.784822    -0.000823    0.116606    0.045974  
      1.578046 -4.927882  9.818379     0.167037   -0.062908   -0.092490  
      1.919114 -1.136237  7.528862    -0.117202   -0.060284    0.051325  
      1.822814 -0.458493  4.843009     0.018854   -0.002945   -0.124293  
     -2.112116  1.004040 12.234918     0.036922    0.035285    0.068304  
     -5.835003 -1.318374  7.225100    -0.101892   -0.055709    0.078956  
     -1.660853  5.966816  7.202292     0.021192    0.078541    0.080573  
      3.427975  1.195837  3.552196     0.009766   -0.118686   -0.006438  
      3.755711  0.867513  6.559133     0.043921   -0.089408    0.013467  
      4.567696  3.377866  6.982545    -0.095000    0.124721    0.139273  
     -4.605311 -1.817566  8.162648     0.017712   -0.022189   -0.119553  
     -1.848110 -0.265023  8.211638     0.129192   -0.108491   -0.185754  
     -1.844040 -0.328702 11.348481     0.166317   -0.005530   -0.011284  
     -0.640795  5.020253  6.362633    -0.184703   -0.037584    0.036205  
     -0.554945  1.953085  6.487406    -0.095262   -0.088037   -0.110653  
     -0.512643  1.977083  3.322417     0.138152   -0.041888    0.064720  
      0.738954 -1.952910  8.228938    -0.027385    0.015317    0.106746  
      0.774010 -1.948614 11.439142     0.079647    0.091380   -0.308844  
      0.936684 -5.004455  8.332259    -0.256133    0.146208   -0.114348  
      2.129588  0.288450  3.341592    -0.083585    0.090509    0.044720  
      4.983073  1.873104  6.458328     0.124439    0.156454    0.053349  
 
  53 f  =   16.843895 THz   105.833317 2PiTHz  561.851876 cm-1    69.660723 meV
             X         Y         Z           dx          dy          dz
      2.162788  0.275742  6.589245     0.169804    0.006690   -0.112430  
     -4.368160  2.206426  9.090759    -0.001435   -0.000622   -0.002033  
      0.767787 -1.507404  4.812934    -0.000701   -0.009535    0.004838  
     -0.180130 -1.041827  5.124046    -0.000235    0.001564   -0.003910  
      0.703275 -1.926760  3.799110     0.022935    0.033163   -0.014345  
      1.076922 -2.291114  5.516334    -0.019264   -0.019745   -0.006645  
     -1.099424  5.142998  4.815610     0.108913    0.006151   -0.140743  
     -4.198838 -3.355884  7.810850    -0.101966    0.019898    0.214312  
     -3.336793 -0.842611  7.916637    -0.118866   -0.072358    0.079231  
     -1.683332  0.123718  9.790440     0.037764    0.119084   -0.004001  
     -1.721283  1.340114  2.462858     0.014578    0.072202    0.007465  
     -1.658970  1.067236  7.305861     0.002546    0.020632    0.087801  
     -0.886382  1.809593  4.889787     0.049058   -0.038545   -0.148390  
     -0.794530  3.511478  6.924303     0.031136    0.046538    0.208004  
     -0.744559 -1.389991  7.800502     0.004592    0.012611   -0.109373  
     -0.511081 -1.066991 11.912210     0.103878   -0.072029   -0.090492  
     -4.574959  1.428014  9.907608     0.006557    0.003764    0.004429  
      0.767671 -3.511149  7.726107    -0.022220   -0.001284   -0.214677  
      0.886889  5.516080  6.582860    -0.013821   -0.018418    0.066444  
      0.839020  1.151391  2.952119    -0.095151    0.040667    0.084219  
      0.905691 -1.866828  9.835407    -0.048802    0.012056    0.127346  
      0.946537  1.484189  6.784822     0.006760    0.079353    0.113431  
      1.578046 -4.927882  9.818379    -0.049502   -0.053001    0.121705  
      1.919114 -1.136237  7.528862     0.022666   -0.079491   -0.016760  
      1.822814 -0.458493  4.843009     0.014289   -0.018592    0.038177  
     -2.112116  1.004040 12.234918     0.002543    0.046036   -0.062510  
     -5.835003 -1.318374  7.225100    -0.010067   -0.133169    0.058949  
     -1.660853  5.966816  7.202292     0.034688   -0.022261    0.067320  
      3.427975  1.195837  3.552196    -0.015133   -0.040866   -0.009404  
      3.755711  0.867513  6.559133     0.090283    0.070858   -0.067718  
      4.567696  3.377866  6.982545     0.044497    0.021507   -0.219963  
     -4.605311 -1.817566  8.162648    -0.069240   -0.092150   -0.164575  
     -1.848110 -0.265023  8.211638    -0.184995   -0.123657    0.011222  
     -1.844040 -0.328702 11.348481     0.101140   -0.093314    0.010023  
     -0.640795  5.020253  6.362633    -0.079773   -0.009176   -0.207654  
     -0.554945  1.953085  6.487406    -0.078861    0.045895   -0.201218  
     -0.512643  1.977083  3.322417    -0.044904    0.129588   -0.196858  
      0.738954 -1.952910  8.228938     0.013309   -0.024620    0.222098  
      0.774010 -1.948614 11.439142     0.147024   -0.051088    0.146210  
      0.936684 -5.004455  8.332259     0.039170    0.053150    0.114556  
      2.129588  0.288450  3.341592    -0.147171    0.050607    0.017616  
      4.983073  1.873104  6.458328     0.063242    0.093833    0.218045  
 
  54 f  =   16.054774 THz   100.875119 2PiTHz  535.529613 cm-1    66.397180 meV
             X         Y         Z           dx          dy          dz
      2.162788  0.275742  6.589245    -0.122415   -0.144452   -0.129814  
     -4.368160  2.206426  9.090759     0.001820   -0.012216   -0.003129  
      0.767787 -1.507404  4.812934     0.032211    0.030856    0.081440  
     -0.180130 -1.041827  5.124046    -0.015739   -0.001671   -0.025283  
      0.703275 -1.926760  3.799110     0.143381    0.146639   -0.016842  
      1.076922 -2.291114  5.516334    -0.042707   -0.059756   -0.011738  
     -1.099424  5.142998  4.815610    -0.031238   -0.062687   -0.032552  
     -4.198838 -3.355884  7.810850    -0.055133    0.124401   -0.015125  
     -3.336793 -0.842611  7.916637     0.083356   -0.050034    0.014967  
     -1.683332  0.123718  9.790440    -0.018125   -0.045999   -0.045576  
     -1.721283  1.340114  2.462858     0.051283   -0.216154    0.003624  
     -1.658970  1.067236  7.305861     0.068557   -0.161800    0.031585  
     -0.886382  1.809593  4.889787    -0.017615   -0.059437    0.036958  
     -0.794530  3.511478  6.924303     0.002623    0.046742   -0.006555  
     -0.744559 -1.389991  7.800502    -0.050436    0.099321    0.029228  
     -0.511081 -1.066991 11.912210    -0.077185   -0.006828    0.046703  
     -4.574959  1.428014  9.907608    -0.011108    0.005052    0.013010  
      0.767671 -3.511149  7.726107     0.023335    0.084919   -0.009033  
      0.886889  5.516080  6.582860    -0.001361    0.072758    0.075108  
      0.839020  1.151391  2.952119     0.006746    0.024721   -0.135956  
      0.905691 -1.866828  9.835407     0.058881   -0.103148   -0.006674  
      0.946537  1.484189  6.784822    -0.019071    0.063792   -0.028267  
      1.578046 -4.927882  9.818379     0.102990   -0.003777   -0.018261  
      1.919114 -1.136237  7.528862     0.055486   -0.098649    0.020961  
      1.822814 -0.458493  4.843009     0.017777    0.035137    0.261003  
     -2.112116  1.004040 12.234918     0.079525   -0.131399   -0.029004  
     -5.835003 -1.318374  7.225100     0.036590   -0.249829    0.055604  
     -1.660853  5.966816  7.202292    -0.016368   -0.048090   -0.118059  
      3.427975  1.195837  3.552196    -0.078989    0.051660    0.054448  
      3.755711  0.867513  6.559133     0.025312   -0.087863   -0.006748  
      4.567696  3.377866  6.982545    -0.008962    0.120550    0.019619  
     -4.605311 -1.817566  8.162648     0.114955    0.170772    0.078831  
     -1.848110 -0.265023  8.211638    -0.065840   -0.036267    0.079233  
     -1.844040 -0.328702 11.348481     0.019337   -0.082855   -0.198044  
     -0.640795  5.020253  6.362633     0.163084   -0.011658   -0.177078  
     -0.554945  1.953085  6.487406    -0.121976    0.008065    0.151714  
     -0.512643  1.977083  3.322417    -0.027466    0.191638   -0.012425  
      0.738954 -1.952910  8.228938    -0.160374    0.178937   -0.001045  
      0.774010 -1.948614 11.439142    -0.049581    0.219903   -0.025195  
      0.936684 -5.004455  8.332259     0.114228    0.004863   -0.129956  
      2.129588  0.288450  3.341592    -0.084411   -0.188356    0.075078  
      4.983073  1.873104  6.458328    -0.003222    0.096851    0.093249  
 
  55 f  =   15.534693 THz    97.607355 2PiTHz  518.181584 cm-1    64.246299 meV
             X         Y         Z           dx          dy          dz
      2.162788  0.275742  6.589245    -0.132491    0.169364    0.093704  
     -4.368160  2.206426  9.090759    -0.000062   -0.007362   -0.001924  
      0.767787 -1.507404  4.812934     0.020625    0.003888    0.037712  
     -0.180130 -1.041827  5.124046     0.009914    0.022048   -0.012855  
      0.703275 -1.926760  3.799110     0.055495    0.055706   -0.006817  
      1.076922 -2.291114  5.516334    -0.055134   -0.052405   -0.010796  
     -1.099424  5.142998  4.815610    -0.003728    0.135953   -0.056346  
     -4.198838 -3.355884  7.810850    -0.029925   -0.056948   -0.023425  
     -3.336793 -0.842611  7.916637    -0.009881   -0.012410    0.130848  
     -1.683332  0.123718  9.790440     0.006741    0.006237   -0.126142  
     -1.721283  1.340114  2.462858     0.107187    0.147516   -0.093591  
     -1.658970  1.067236  7.305861     0.161095    0.068369    0.017127  
     -0.886382  1.809593  4.889787     0.061266    0.040895    0.072263  
     -0.794530  3.511478  6.924303    -0.012199   -0.142886    0.022817  
     -0.744559 -1.389991  7.800502    -0.046697   -0.005883    0.140025  
     -0.511081 -1.066991 11.912210     0.032949    0.003233    0.171370  
     -4.574959  1.428014  9.907608     0.009274    0.001548    0.006761  
      0.767671 -3.511149  7.726107    -0.045726    0.038788   -0.137405  
      0.886889  5.516080  6.582860    -0.071017    0.001163    0.080877  
      0.839020  1.151391  2.952119    -0.049929    0.114123   -0.123721  
      0.905691 -1.866828  9.835407    -0.029874   -0.002073   -0.031531  
      0.946537  1.484189  6.784822    -0.065435   -0.171723   -0.098326  
      1.578046 -4.927882  9.818379     0.161383    0.036008    0.101657  
      1.919114 -1.136237  7.528862     0.030322    0.088969   -0.098594  
      1.822814 -0.458493  4.843009     0.064107   -0.037078    0.147206  
     -2.112116  1.004040 12.234918     0.055169    0.047536    0.003087  
     -5.835003 -1.318374  7.225100     0.040601    0.102069    0.076627  
     -1.660853  5.966816  7.202292     0.102788    0.068599   -0.056519  
      3.427975  1.195837  3.552196    -0.043473   -0.049916   -0.066216  
      3.755711  0.867513  6.559133    -0.119697   -0.025715   -0.028955  
      4.567696  3.377866  6.982545    -0.005012   -0.068426   -0.003840  
     -4.605311 -1.817566  8.162648     0.081820   -0.141128   -0.046890  
     -1.848110 -0.265023  8.211638    -0.058910    0.097733   -0.227211  
     -1.844040 -0.328702 11.348481     0.018311   -0.012439   -0.141789  
     -0.640795  5.020253  6.362633    -0.078884   -0.236382   -0.081483  
     -0.554945  1.953085  6.487406     0.136686   -0.093331   -0.011571  
     -0.512643  1.977083  3.322417    -0.070443    0.030364    0.177217  
      0.738954 -1.952910  8.228938     0.068431    0.127465   -0.153150  
      0.774010 -1.948614 11.439142     0.102914   -0.028168    0.054559  
      0.936684 -5.004455  8.332259     0.020776    0.066147    0.150604  
      2.129588  0.288450  3.341592    -0.234285   -0.039224    0.068125  
      4.983073  1.873104  6.458328    -0.099994   -0.190583    0.086625  
 
  56 f  =   15.442058 THz    97.025315 2PiTHz  515.091625 cm-1    63.863193 meV
             X         Y         Z           dx          dy          dz
      2.162788  0.275742  6.589245     0.215409   -0.035084    0.146447  
     -4.368160  2.206426  9.090759     0.004180   -0.005819    0.000158  
      0.767787 -1.507404  4.812934    -0.037398   -0.043918    0.034802  
     -0.180130 -1.041827  5.124046    -0.031057   -0.037648    0.007421  
      0.703275 -1.926760  3.799110     0.020475    0.002234    0.006527  
      1.076922 -2.291114  5.516334    -0.054034   -0.049360    0.002710  
     -1.099424  5.142998  4.815610    -0.086825   -0.007893   -0.055371  
     -4.198838 -3.355884  7.810850     0.071445    0.041129    0.003113  
     -3.336793 -0.842611  7.916637     0.046734    0.065371    0.081538  
     -1.683332  0.123718  9.790440    -0.143361    0.002642   -0.051767  
     -1.721283  1.340114  2.462858    -0.084269   -0.014330   -0.127387  
     -1.658970  1.067236  7.305861    -0.189850    0.043504    0.034346  
     -0.886382  1.809593  4.889787    -0.053353    0.030849    0.037297  
     -0.794530  3.511478  6.924303    -0.095858   -0.041309    0.054234  
     -0.744559 -1.389991  7.800502     0.129201   -0.007510    0.084189  
     -0.511081 -1.066991 11.912210     0.056163   -0.069277    0.062533  
     -4.574959  1.428014  9.907608    -0.000033   -0.004677    0.000759  
      0.767671 -3.511149  7.726107    -0.097465    0.076755    0.007099  
      0.886889  5.516080  6.582860     0.080550    0.039299    0.040769  
      0.839020  1.151391  2.952119     0.007487    0.009223   -0.121753  
      0.905691 -1.866828  9.835407    -0.057763   -0.007021   -0.031828  
      0.946537  1.484189  6.784822     0.118741   -0.033971   -0.069554  
      1.578046 -4.927882  9.818379    -0.104677   -0.111123    0.083306  
      1.919114 -1.136237  7.528862    -0.233831    0.081555   -0.093839  
      1.822814 -0.458493  4.843009    -0.029483   -0.023859    0.116631  
     -2.112116  1.004040 12.234918    -0.173982   -0.075704    0.030200  
     -5.835003 -1.318374  7.225100    -0.142260   -0.082614    0.030464  
     -1.660853  5.966816  7.202292    -0.173693   -0.039426   -0.049922  
      3.427975  1.195837  3.552196     0.117905    0.041684   -0.014364  
      3.755711  0.867513  6.559133    -0.029707    0.029252   -0.068303  
      4.567696  3.377866  6.982545     0.142616    0.015807   -0.068176  
     -4.605311 -1.817566  8.162648     0.001332    0.133215   -0.114132  
     -1.848110 -0.265023  8.211638     0.188905   -0.121863   -0.088361  
     -1.844040 -0.328702 11.348481     0.226648    0.063332   -0.033606  
     -0.640795  5.020253  6.362633     0.069382   -0.001014   -0.050447  
     -0.554945  1.953085  6.487406     0.064745   -0.150083    0.175171  
     -0.512643  1.977083  3.322417    -0.143700   -0.027322   -0.079922  
      0.738954 -1.952910  8.228938     0.077615   -0.011481    0.059472  
      0.774010 -1.948614 11.439142    -0.036201   -0.087926   -0.142712  
      0.936684 -5.004455  8.332259     0.157585    0.222519    0.069679  
      2.129588  0.288450  3.341592     0.118656    0.045852    0.073448  
      4.983073  1.873104  6.458328    -0.194650    0.060815    0.024310  
 
  57 f  =   14.681031 THz    92.243637 2PiTHz  489.706478 cm-1    60.715838 meV
             X         Y         Z           dx          dy          dz
      2.162788  0.275742  6.589245     0.005080    0.177087    0.344247  
     -4.368160  2.206426  9.090759    -0.001469    0.013667    0.005544  
      0.767787 -1.507404  4.812934    -0.026914   -0.041961   -0.062696  
     -0.180130 -1.041827  5.124046     0.007808   -0.015060    0.024344  
      0.703275 -1.926760  3.799110    -0.148880   -0.168337    0.032541  
      1.076922 -2.291114  5.516334     0.022008    0.040542    0.018803  
     -1.099424  5.142998  4.815610    -0.043325    0.018052   -0.003230  
     -4.198838 -3.355884  7.810850     0.030066    0.028101   -0.057565  
     -3.336793 -0.842611  7.916637     0.024817   -0.023659    0.004309  
     -1.683332  0.123718  9.790440     0.013913    0.017910   -0.038824  
     -1.721283  1.340114  2.462858     0.090871   -0.116561   -0.052587  
     -1.658970  1.067236  7.305861     0.164180   -0.094425    0.000022  
     -0.886382  1.809593  4.889787     0.224502   -0.106603    0.044695  
     -0.794530  3.511478  6.924303     0.014182    0.011697   -0.001093  
     -0.744559 -1.389991  7.800502    -0.001310    0.062469    0.024227  
     -0.511081 -1.066991 11.912210    -0.025049    0.004838    0.072476  
     -4.574959  1.428014  9.907608    -0.000856    0.005830   -0.004990  
      0.767671 -3.511149  7.726107    -0.017660    0.060295    0.051356  
      0.886889  5.516080  6.582860    -0.036129    0.042706    0.080646  
      0.839020  1.151391  2.952119    -0.138988   -0.045603    0.211446  
      0.905691 -1.866828  9.835407     0.011187   -0.106437   -0.006908  
      0.946537  1.484189  6.784822    -0.114715   -0.095708   -0.161990  
      1.578046 -4.927882  9.818379    -0.207670   -0.045663    0.043788  
      1.919114 -1.136237  7.528862     0.005072   -0.060240   -0.058083  
      1.822814 -0.458493  4.843009    -0.059188   -0.076160   -0.286793  
     -2.112116  1.004040 12.234918     0.016260   -0.089434    0.003371  
     -5.835003 -1.318374  7.225100     0.020928   -0.082925    0.026267  
     -1.660853  5.966816  7.202292     0.045099   -0.172590    0.107165  
      3.427975  1.195837  3.552196     0.063708    0.013608    0.184003  
      3.755711  0.867513  6.559133     0.004239   -0.000124   -0.154544  
      4.567696  3.377866  6.982545    -0.007781    0.038060   -0.110085  
     -4.605311 -1.817566  8.162648     0.046305    0.008690    0.029181  
     -1.848110 -0.265023  8.211638    -0.017872   -0.003407   -0.027170  
     -1.844040 -0.328702 11.348481    -0.004197   -0.070869   -0.109600  
     -0.640795  5.020253  6.362633     0.022987   -0.010250   -0.028384  
     -0.554945  1.953085  6.487406    -0.067307    0.076131    0.019687  
     -0.512643  1.977083  3.322417    -0.091751    0.113994    0.091498  
      0.738954 -1.952910  8.228938    -0.077346    0.098214    0.003810  
      0.774010 -1.948614 11.439142    -0.016951    0.101939   -0.015033  
      0.936684 -5.004455  8.332259     0.106665    0.049928   -0.053137  
      2.129588  0.288450  3.341592     0.065989    0.140036   -0.278423  
      4.983073  1.873104  6.458328     0.028335    0.000535    0.105378  
 
  58 f  =   14.035063 THz    88.184905 2PiTHz  468.159325 cm-1    58.044332 meV
             X         Y         Z           dx          dy          dz
      2.162788  0.275742  6.589245     0.046019   -0.011348    0.004935  
     -4.368160  2.206426  9.090759    -0.003624    0.007313    0.006674  
      0.767787 -1.507404  4.812934    -0.002604   -0.000243   -0.008553  
     -0.180130 -1.041827  5.124046    -0.004632   -0.002914   -0.008181  
      0.703275 -1.926760  3.799110     0.000269   -0.005605   -0.002713  
      1.076922 -2.291114  5.516334     0.008217    0.008577   -0.000451  
     -1.099424  5.142998  4.815610    -0.087542    0.127159   -0.002681  
     -4.198838 -3.355884  7.810850     0.316285    0.021767   -0.105010  
     -3.336793 -0.842611  7.916637    -0.004465   -0.035097    0.010163  
     -1.683332  0.123718  9.790440     0.056314   -0.161671   -0.004477  
     -1.721283  1.340114  2.462858    -0.022498   -0.257363   -0.013288  
     -1.658970  1.067236  7.305861     0.119049   -0.099233    0.002337  
     -0.886382  1.809593  4.889787     0.014075   -0.176941   -0.021400  
     -0.794530  3.511478  6.924303    -0.068258    0.039438    0.197393  
     -0.744559 -1.389991  7.800502     0.106992    0.181571    0.125225  
     -0.511081 -1.066991 11.912210    -0.002011   -0.050103   -0.214092  
     -4.574959  1.428014  9.907608     0.000257    0.003158    0.000851  
      0.767671 -3.511149  7.726107    -0.016365   -0.020684   -0.280922  
      0.886889  5.516080  6.582860     0.029903    0.049974    0.014229  
      0.839020  1.151391  2.952119    -0.014804    0.029799    0.073112  
      0.905691 -1.866828  9.835407    -0.104077    0.250800    0.017299  
      0.946537  1.484189  6.784822    -0.046292   -0.089324    0.018690  
      1.578046 -4.927882  9.818379     0.207111   -0.167891   -0.004196  
      1.919114 -1.136237  7.528862    -0.113339    0.053123    0.016988  
      1.822814 -0.458493  4.843009    -0.012042    0.001940   -0.013952  
     -2.112116  1.004040 12.234918    -0.063427   -0.038391    0.021755  
     -5.835003 -1.318374  7.225100    -0.000256    0.275351   -0.024783  
     -1.660853  5.966816  7.202292     0.018427   -0.023929    0.011345  
      3.427975  1.195837  3.552196     0.009960   -0.042151   -0.043157  
      3.755711  0.867513  6.559133     0.038167    0.007889    0.034346  
      4.567696  3.377866  6.982545    -0.304563   -0.014379    0.208852  
     -4.605311 -1.817566  8.162648    -0.047105    0.013392   -0.037093  
     -1.848110 -0.265023  8.211638    -0.051634   -0.022641    0.046855  
     -1.844040 -0.328702 11.348481     0.063817    0.059840   -0.026781  
     -0.640795  5.020253  6.362633     0.095844    0.036033    0.019524  
     -0.554945  1.953085  6.487406    -0.004680    0.046754    0.038018  
     -0.512643  1.977083  3.322417    -0.088410   -0.007865   -0.089368  
      0.738954 -1.952910  8.228938    -0.047548   -0.050563    0.001172  
      0.774010 -1.948614 11.439142     0.056207   -0.012223    0.036512  
      0.936684 -5.004455  8.332259    -0.025436    0.035189   -0.005122  
      2.129588  0.288450  3.341592    -0.056752   -0.026405   -0.029704  
      4.983073  1.873104  6.458328     0.020680    0.037014    0.027496  
 
  59 f  =   13.720620 THz    86.209197 2PiTHz  457.670615 cm-1    56.743899 meV
             X         Y         Z           dx          dy          dz
      2.162788  0.275742  6.589245    -0.000153    0.039652    0.038113  
     -4.368160  2.206426  9.090759    -0.001851   -0.000043    0.000179  
      0.767787 -1.507404  4.812934     0.003530    0.003405   -0.001440  
     -0.180130 -1.041827  5.124046    -0.004620   -0.005219   -0.009133  
      0.703275 -1.926760  3.799110     0.002132    0.005622   -0.002074  
      1.076922 -2.291114  5.516334    -0.004855   -0.006681   -0.007696  
     -1.099424  5.142998  4.815610     0.406001   -0.184507   -0.006321  
     -4.198838 -3.355884  7.810850     0.024895    0.023849    0.344928  
     -3.336793 -0.842611  7.916637     0.065332   -0.115737    0.276537  
     -1.683332  0.123718  9.790440    -0.118603   -0.310228   -0.007715  
     -1.721283  1.340114  2.462858     0.024271   -0.120613   -0.020195  
     -1.658970  1.067236  7.305861    -0.127996    0.071884    0.010099  
     -0.886382  1.809593  4.889787     0.169858    0.215215    0.001911  
     -0.794530  3.511478  6.924303     0.045107   -0.019725   -0.281761  
     -0.744559 -1.389991  7.800502    -0.052236   -0.054488    0.200979  
     -0.511081 -1.066991 11.912210     0.000398    0.000195   -0.151866  
     -4.574959  1.428014  9.907608    -0.001364    0.000669    0.002111  
      0.767671 -3.511149  7.726107    -0.036275    0.027574    0.004443  
      0.886889  5.516080  6.582860    -0.005492    0.017697   -0.276975  
      0.839020  1.151391  2.952119    -0.024084    0.029671    0.053903  
      0.905691 -1.866828  9.835407    -0.124057    0.029941   -0.009539  
      0.946537  1.484189  6.784822     0.047414    0.060426   -0.086236  
      1.578046 -4.927882  9.818379    -0.004959   -0.032456    0.011690  
      1.919114 -1.136237  7.528862     0.051359   -0.027999   -0.019069  
      1.822814 -0.458493  4.843009    -0.003300   -0.002049    0.010830  
     -2.112116  1.004040 12.234918     0.073940    0.016314   -0.012092  
     -5.835003 -1.318374  7.225100    -0.011110    0.144720   -0.013480  
     -1.660853  5.966816  7.202292    -0.087431   -0.039535   -0.004689  
      3.427975  1.195837  3.552196    -0.024386    0.042890    0.064646  
      3.755711  0.867513  6.559133    -0.018434    0.022276   -0.035961  
      4.567696  3.377866  6.982545    -0.130396   -0.007059    0.021737  
     -4.605311 -1.817566  8.162648    -0.007919    0.058445   -0.023841  
     -1.848110 -0.265023  8.211638    -0.032635    0.003495    0.012371  
     -1.844040 -0.328702 11.348481    -0.044359   -0.050913   -0.019912  
     -0.640795  5.020253  6.362633     0.035627    0.025887    0.000993  
     -0.554945  1.953085  6.487406     0.013604   -0.037979   -0.033753  
     -0.512643  1.977083  3.322417    -0.047559    0.027417    0.009637  
      0.738954 -1.952910  8.228938    -0.000241    0.054480   -0.007443  
      0.774010 -1.948614 11.439142    -0.002043   -0.006529   -0.034654  
      0.936684 -5.004455  8.332259     0.024107    0.027012   -0.030459  
      2.129588  0.288450  3.341592    -0.039570    0.032389    0.000923  
      4.983073  1.873104  6.458328    -0.002051   -0.013399    0.036968  
 
  60 f  =   13.620008 THz    85.577034 2PiTHz  454.314565 cm-1    56.327802 meV
             X         Y         Z           dx          dy          dz
      2.162788  0.275742  6.589245     0.091270   -0.020536   -0.037819  
     -4.368160  2.206426  9.090759     0.005750   -0.007366   -0.005262  
      0.767787 -1.507404  4.812934     0.003211   -0.004937    0.020248  
     -0.180130 -1.041827  5.124046     0.007697    0.011796    0.004447  
      0.703275 -1.926760  3.799110    -0.006014    0.000666    0.009437  
      1.076922 -2.291114  5.516334    -0.020315   -0.018057    0.003438  
     -1.099424  5.142998  4.815610    -0.015114    0.149257   -0.013937  
     -4.198838 -3.355884  7.810850     0.303189    0.030579   -0.100035  
     -3.336793 -0.842611  7.916637     0.030542   -0.061509    0.078982  
     -1.683332  0.123718  9.790440    -0.121696    0.162012   -0.022577  
     -1.721283  1.340114  2.462858     0.017184   -0.295850    0.028513  
     -1.658970  1.067236  7.305861    -0.228326    0.132756    0.022942  
     -0.886382  1.809593  4.889787    -0.097655   -0.077529   -0.007773  
     -0.794530  3.511478  6.924303     0.008802   -0.033235    0.116324  
     -0.744559 -1.389991  7.800502    -0.204826   -0.265924   -0.124444  
     -0.511081 -1.066991 11.912210     0.017512   -0.028378    0.173209  
     -4.574959  1.428014  9.907608     0.002485    0.000814    0.003435  
      0.767671 -3.511149  7.726107    -0.003999    0.042833    0.151697  
      0.886889  5.516080  6.582860    -0.052431    0.062165    0.046639  
      0.839020  1.151391  2.952119    -0.004564    0.018248   -0.036478  
      0.905691 -1.866828  9.835407     0.056681   -0.169202   -0.002373  
      0.946537  1.484189  6.784822     0.137557    0.187815    0.025841  
      1.578046 -4.927882  9.818379    -0.133288    0.041130    0.004998  
      1.919114 -1.136237  7.528862     0.232825   -0.113897   -0.009377  
      1.822814 -0.458493  4.843009     0.025311   -0.031952    0.014963  
     -2.112116  1.004040 12.234918    -0.007920   -0.027730   -0.022628  
     -5.835003 -1.318374  7.225100     0.013875    0.270205   -0.006733  
     -1.660853  5.966816  7.202292     0.080042    0.065388    0.006701  
      3.427975  1.195837  3.552196     0.010222   -0.036861   -0.004291  
      3.755711  0.867513  6.559133    -0.031385    0.094847   -0.040320  
      4.567696  3.377866  6.982545    -0.261690   -0.029056   -0.101520  
     -4.605311 -1.817566  8.162648     0.001089    0.035081   -0.039306  
     -1.848110 -0.265023  8.211638    -0.029474    0.002756   -0.053996  
     -1.844040 -0.328702 11.348481     0.052316   -0.070116   -0.010656  
     -0.640795  5.020253  6.362633    -0.039011   -0.061821    0.027590  
     -0.554945  1.953085  6.487406     0.013192   -0.069813    0.057056  
     -0.512643  1.977083  3.322417    -0.015172    0.024421   -0.060903  
      0.738954 -1.952910  8.228938     0.013101    0.112618   -0.065532  
      0.774010 -1.948614 11.439142     0.060821    0.011980    0.050766  
      0.936684 -5.004455  8.332259    -0.028136   -0.012366   -0.063193  
      2.129588  0.288450  3.341592    -0.015459    0.044404    0.006591  
      4.983073  1.873104  6.458328     0.068596   -0.052756    0.036001  
 
  61 f  =   13.384274 THz    84.095873 2PiTHz  446.451319 cm-1    55.352884 meV
             X         Y         Z           dx          dy          dz
      2.162788  0.275742  6.589245     0.031829   -0.031140   -0.070654  
     -4.368160  2.206426  9.090759    -0.006304   -0.000177    0.000155  
      0.767787 -1.507404  4.812934     0.029359    0.033518   -0.010231  
     -0.180130 -1.041827  5.124046     0.006657    0.009645   -0.020004  
      0.703275 -1.926760  3.799110     0.043416    0.055840   -0.021620  
      1.076922 -2.291114  5.516334     0.021396    0.005076   -0.020798  
     -1.099424  5.142998  4.815610    -0.031860    0.116004    0.016857  
     -4.198838 -3.355884  7.810850     0.077099   -0.007193   -0.156634  
     -3.336793 -0.842611  7.916637    -0.004407   -0.028302    0.042921  
     -1.683332  0.123718  9.790440     0.093523   -0.206686   -0.033126  
     -1.721283  1.340114  2.462858     0.040896   -0.023001    0.046517  
     -1.658970  1.067236  7.305861     0.119577   -0.014330   -0.007752  
     -0.886382  1.809593  4.889787    -0.166601   -0.130857   -0.012195  
     -0.794530  3.511478  6.924303    -0.034397    0.005413    0.131967  
     -0.744559 -1.389991  7.800502     0.086020    0.110564    0.249890  
     -0.511081 -1.066991 11.912210    -0.004967   -0.051380   -0.175439  
     -4.574959  1.428014  9.907608    -0.002278   -0.000681    0.001096  
      0.767671 -3.511149  7.726107     0.046802    0.022459    0.250660  
      0.886889  5.516080  6.582860     0.085431   -0.161765   -0.084212  
      0.839020  1.151391  2.952119     0.031888   -0.019062   -0.038912  
      0.905691 -1.866828  9.835407    -0.218271   -0.160115    0.006533  
      0.946537  1.484189  6.784822    -0.021282   -0.095153    0.087081  
      1.578046 -4.927882  9.818379    -0.247714    0.190804    0.026362  
      1.919114 -1.136237  7.528862    -0.103154    0.044654   -0.034713  
      1.822814 -0.458493  4.843009     0.006773    0.055433    0.045371  
     -2.112116  1.004040 12.234918     0.249479    0.156078   -0.025302  
     -5.835003 -1.318374  7.225100    -0.016981    0.055270    0.000364  
     -1.660853  5.966816  7.202292    -0.140021   -0.001599   -0.045390  
      3.427975  1.195837  3.552196    -0.121199    0.100318    0.141174  
      3.755711  0.867513  6.559133    -0.052648    0.079110   -0.076271  
      4.567696  3.377866  6.982545     0.008077    0.012457   -0.331430  
     -4.605311 -1.817566  8.162648    -0.033582   -0.033289   -0.006379  
     -1.848110 -0.265023  8.211638    -0.006476    0.024195   -0.057361  
     -1.844040 -0.328702 11.348481     0.026391    0.016363   -0.053263  
     -0.640795  5.020253  6.362633    -0.029305    0.006094    0.054924  
     -0.554945  1.953085  6.487406     0.083448    0.034922   -0.030499  
     -0.512643  1.977083  3.322417     0.110575   -0.002768    0.020583  
      0.738954 -1.952910  8.228938     0.019245    0.030243    0.122250  
      0.774010 -1.948614 11.439142     0.036611    0.025511   -0.104588  
      0.936684 -5.004455  8.332259    -0.066328   -0.059434    0.010777  
      2.129588  0.288450  3.341592    -0.012587   -0.049950    0.055473  
      4.983073  1.873104  6.458328     0.044085   -0.042792    0.065147  
 
  62 f  =   13.242289 THz    83.203756 2PiTHz  441.715218 cm-1    54.765683 meV
             X         Y         Z           dx          dy          dz
      2.162788  0.275742  6.589245    -0.025899    0.046291    0.007613  
     -4.368160  2.206426  9.090759     0.006689   -0.008445   -0.001710  
      0.767787 -1.507404  4.812934     0.011287    0.014899   -0.002600  
     -0.180130 -1.041827  5.124046    -0.001342    0.000478   -0.010092  
      0.703275 -1.926760  3.799110     0.032901    0.031048   -0.011809  
      1.076922 -2.291114  5.516334     0.002832    0.002145   -0.007554  
     -1.099424  5.142998  4.815610    -0.193592   -0.163953   -0.020688  
     -4.198838 -3.355884  7.810850     0.065784   -0.019099    0.068470  
     -3.336793 -0.842611  7.916637    -0.045263    0.065281   -0.240506  
     -1.683332  0.123718  9.790440     0.217592    0.261144   -0.006667  
     -1.721283  1.340114  2.462858     0.036093   -0.108391   -0.053895  
     -1.658970  1.067236  7.305861    -0.083071   -0.005070    0.029431  
     -0.886382  1.809593  4.889787     0.135972    0.145580    0.036556  
     -0.794530  3.511478  6.924303     0.108061   -0.026269   -0.215222  
     -0.744559 -1.389991  7.800502     0.007161   -0.027897   -0.121931  
     -0.511081 -1.066991 11.912210    -0.030568   -0.052723   -0.047358  
     -4.574959  1.428014  9.907608    -0.010989    0.000706    0.005309  
      0.767671 -3.511149  7.726107    -0.033626    0.011836   -0.094925  
      0.886889  5.516080  6.582860     0.200583   -0.376028    0.179103  
      0.839020  1.151391  2.952119    -0.005524    0.040280    0.008475  
      0.905691 -1.866828  9.835407    -0.010166    0.035027    0.029259  
      0.946537  1.484189  6.784822     0.034200    0.034921   -0.111559  
      1.578046 -4.927882  9.818379     0.031310   -0.056043    0.012059  
      1.919114 -1.136237  7.528862     0.001014   -0.007027   -0.042301  
      1.822814 -0.458493  4.843009     0.005527    0.020127    0.044503  
     -2.112116  1.004040 12.234918     0.229540    0.135878    0.005086  
     -5.835003 -1.318374  7.225100     0.036181    0.138390   -0.009285  
     -1.660853  5.966816  7.202292    -0.316743   -0.109491   -0.013802  
      3.427975  1.195837  3.552196    -0.089070    0.129223    0.161024  
      3.755711  0.867513  6.559133    -0.026245    0.013230   -0.030591  
      4.567696  3.377866  6.982545    -0.146053   -0.012490    0.011123  
     -4.605311 -1.817566  8.162648     0.007587   -0.033721   -0.013254  
     -1.848110 -0.265023  8.211638     0.003108   -0.079795    0.012000  
     -1.844040 -0.328702 11.348481     0.003649    0.033485   -0.014305  
     -0.640795  5.020253  6.362633    -0.054175    0.041418    0.000835  
     -0.554945  1.953085  6.487406    -0.024327   -0.094404    0.092974  
     -0.512643  1.977083  3.322417    -0.049954   -0.046528    0.046825  
      0.738954 -1.952910  8.228938     0.042299    0.000675    0.019694  
      0.774010 -1.948614 11.439142     0.047282    0.023437    0.097460  
      0.936684 -5.004455  8.332259     0.025796    0.050893   -0.003595  
      2.129588  0.288450  3.341592    -0.067635    0.010793    0.052739  
      4.983073  1.873104  6.458328    -0.020382   -0.017529    0.029379  
 
  63 f  =   12.927101 THz    81.223374 2PiTHz  431.201689 cm-1    53.462172 meV
             X         Y         Z           dx          dy          dz
      2.162788  0.275742  6.589245     0.021715   -0.016268    0.036505  
     -4.368160  2.206426  9.090759     0.005761    0.005507   -0.000320  
      0.767787 -1.507404  4.812934    -0.010318   -0.031600    0.000557  
     -0.180130 -1.041827  5.124046     0.011019    0.012639    0.005383  
      0.703275 -1.926760  3.799110    -0.047877   -0.048488    0.015506  
      1.076922 -2.291114  5.516334    -0.024331   -0.011457    0.012273  
     -1.099424  5.142998  4.815610    -0.171056    0.046759    0.029845  
     -4.198838 -3.355884  7.810850    -0.150956    0.009494   -0.218753  
     -3.336793 -0.842611  7.916637     0.041591    0.005313   -0.084658  
     -1.683332  0.123718  9.790440     0.151855   -0.221773   -0.016720  
     -1.721283  1.340114  2.462858     0.068546    0.098023   -0.028174  
     -1.658970  1.067236  7.305861    -0.265859    0.155287   -0.047118  
     -0.886382  1.809593  4.889787    -0.157210   -0.028748    0.019067  
     -0.794530  3.511478  6.924303     0.041474   -0.010145   -0.029171  
     -0.744559 -1.389991  7.800502    -0.122904   -0.191380    0.250625  
     -0.511081 -1.066991 11.912210    -0.044827   -0.024136   -0.255551  
     -4.574959  1.428014  9.907608    -0.001763    0.007937    0.001002  
      0.767671 -3.511149  7.726107    -0.059970    0.034793   -0.186689  
      0.886889  5.516080  6.582860    -0.006296   -0.063984    0.043994  
      0.839020  1.151391  2.952119    -0.046745   -0.042173   -0.096070  
      0.905691 -1.866828  9.835407    -0.185255    0.093493    0.007319  
      0.946537  1.484189  6.784822     0.119524    0.238292    0.046078  
      1.578046 -4.927882  9.818379     0.009150   -0.188511    0.026337  
      1.919114 -1.136237  7.528862     0.182195   -0.120066    0.013865  
      1.822814 -0.458493  4.843009     0.040018   -0.083726   -0.070942  
     -2.112116  1.004040 12.234918     0.032577    0.020818    0.093418  
     -5.835003 -1.318374  7.225100     0.077947   -0.172957    0.054050  
     -1.660853  5.966816  7.202292     0.086440   -0.021823    0.020227  
      3.427975  1.195837  3.552196     0.061657   -0.073105    0.030151  
      3.755711  0.867513  6.559133     0.018217   -0.013334   -0.071023  
      4.567696  3.377866  6.982545     0.025953    0.018268    0.034837  
     -4.605311 -1.817566  8.162648     0.138193    0.001610    0.138817  
     -1.848110 -0.265023  8.211638     0.032300    0.086528   -0.056657  
     -1.844040 -0.328702 11.348481    -0.124891    0.050634    0.033824  
     -0.640795  5.020253  6.362633     0.007872   -0.038081   -0.006508  
     -0.554945  1.953085  6.487406    -0.008684    0.001145    0.031819  
     -0.512643  1.977083  3.322417     0.019242    0.080306    0.047313  
      0.738954 -1.952910  8.228938     0.049830    0.022911    0.028427  
      0.774010 -1.948614 11.439142     0.055336    0.033268    0.040793  
      0.936684 -5.004455  8.332259    -0.009376    0.148688    0.043076  
      2.129588  0.288450  3.341592     0.018280    0.025123   -0.102818  
      4.983073  1.873104  6.458328     0.016602    0.034415    0.082767  
 
  64 f  =   12.758641 THz    80.164904 2PiTHz  425.582444 cm-1    52.765474 meV
             X         Y         Z           dx          dy          dz
      2.162788  0.275742  6.589245     0.000976    0.016505   -0.044453  
     -4.368160  2.206426  9.090759     0.000325    0.001576    0.001109  
      0.767787 -1.507404  4.812934    -0.011593   -0.044026    0.008328  
     -0.180130 -1.041827  5.124046     0.020278    0.020831    0.015749  
      0.703275 -1.926760  3.799110    -0.029974   -0.025501    0.007690  
      1.076922 -2.291114  5.516334    -0.040573   -0.023734    0.016598  
     -1.099424  5.142998  4.815610     0.062045   -0.140184    0.045834  
     -4.198838 -3.355884  7.810850    -0.010265   -0.003261    0.018501  
     -3.336793 -0.842611  7.916637    -0.056286    0.031254   -0.111993  
     -1.683332  0.123718  9.790440     0.122844    0.071964   -0.017903  
     -1.721283  1.340114  2.462858     0.111144   -0.093969    0.015412  
     -1.658970  1.067236  7.305861     0.105487   -0.098270    0.048567  
     -0.886382  1.809593  4.889787    -0.189992    0.195306    0.025287  
     -0.794530  3.511478  6.924303     0.036422   -0.025878   -0.289670  
     -0.744559 -1.389991  7.800502     0.129239    0.185937   -0.002055  
     -0.511081 -1.066991 11.912210    -0.040601   -0.002752   -0.040796  
     -4.574959  1.428014  9.907608     0.000031    0.004333    0.002308  
      0.767671 -3.511149  7.726107    -0.016441    0.010789   -0.082858  
      0.886889  5.516080  6.582860    -0.070022    0.114572    0.082938  
      0.839020  1.151391  2.952119    -0.016502   -0.051799   -0.268701  
      0.905691 -1.866828  9.835407    -0.058757   -0.033779    0.038986  
      0.946537  1.484189  6.784822     0.015879   -0.007534    0.130768  
      1.578046 -4.927882  9.818379    -0.182528   -0.032930    0.024026  
      1.919114 -1.136237  7.528862    -0.140688    0.062335   -0.048356  
      1.822814 -0.458493  4.843009     0.075443   -0.111592   -0.010596  
     -2.112116  1.004040 12.234918    -0.173576   -0.179289    0.034099  
     -5.835003 -1.318374  7.225100     0.083743    0.100276   -0.078709  
     -1.660853  5.966816  7.202292     0.165396    0.165167    0.059012  
      3.427975  1.195837  3.552196     0.147839   -0.189887   -0.121828  
      3.755711  0.867513  6.559133    -0.044080    0.061756   -0.086432  
      4.567696  3.377866  6.982545    -0.125835    0.008543   -0.198608  
     -4.605311 -1.817566  8.162648    -0.037667   -0.010840    0.075617  
     -1.848110 -0.265023  8.211638    -0.063475   -0.086890    0.047155  
     -1.844040 -0.328702 11.348481    -0.053006   -0.041942   -0.098805  
     -0.640795  5.020253  6.362633    -0.018779    0.093046    0.122606  
     -0.554945  1.953085  6.487406     0.025454   -0.108949    0.056747  
     -0.512643  1.977083  3.322417     0.091994   -0.005682    0.102947  
      0.738954 -1.952910  8.228938     0.003281   -0.008469    0.090367  
      0.774010 -1.948614 11.439142     0.023036    0.084841    0.062740  
      0.936684 -5.004455  8.332259     0.018481    0.019204   -0.041001  
      2.129588  0.288450  3.341592     0.004472    0.122521    0.100515  
      4.983073  1.873104  6.458328     0.081933   -0.067007    0.134012  
 
  65 f  =   12.595516 THz    79.139963 2PiTHz  420.141198 cm-1    52.090846 meV
             X         Y         Z           dx          dy          dz
      2.162788  0.275742  6.589245     0.008358   -0.022481    0.022145  
     -4.368160  2.206426  9.090759     0.007517    0.012571    0.000991  
      0.767787 -1.507404  4.812934    -0.021283   -0.046452   -0.002220  
     -0.180130 -1.041827  5.124046     0.006379    0.004583    0.007040  
      0.703275 -1.926760  3.799110    -0.037496   -0.042787    0.009812  
      1.076922 -2.291114  5.516334    -0.019125   -0.013350    0.012797  
     -1.099424  5.142998  4.815610     0.179137    0.044136    0.039574  
     -4.198838 -3.355884  7.810850    -0.027059    0.016516   -0.114080  
     -3.336793 -0.842611  7.916637     0.006539   -0.060157    0.155543  
     -1.683332  0.123718  9.790440    -0.149946    0.036249   -0.029487  
     -1.721283  1.340114  2.462858     0.069159    0.053008    0.047705  
     -1.658970  1.067236  7.305861     0.110574    0.019671    0.016092  
     -0.886382  1.809593  4.889787    -0.325846   -0.057454   -0.019589  
     -0.794530  3.511478  6.924303    -0.017814   -0.010151    0.015690  
     -0.744559 -1.389991  7.800502    -0.007878    0.021153   -0.104262  
     -0.511081 -1.066991 11.912210    -0.004511    0.059717    0.250176  
     -4.574959  1.428014  9.907608     0.002008    0.003428   -0.012384  
      0.767671 -3.511149  7.726107    -0.056664   -0.007735   -0.270366  
      0.886889  5.516080  6.582860     0.058222   -0.108717   -0.182563  
      0.839020  1.151391  2.952119    -0.033666   -0.092637   -0.166982  
      0.905691 -1.866828  9.835407     0.238157    0.137357   -0.001187  
      0.946537  1.484189  6.784822     0.002165    0.005674    0.218084  
      1.578046 -4.927882  9.818379    -0.038618   -0.189439    0.020216  
      1.919114 -1.136237  7.528862    -0.013354    0.025447    0.052761  
      1.822814 -0.458493  4.843009     0.025833   -0.077513   -0.054927  
     -2.112116  1.004040 12.234918     0.157820    0.035306   -0.003781  
     -5.835003 -1.318374  7.225100     0.020112   -0.021967   -0.099049  
     -1.660853  5.966816  7.202292    -0.269903   -0.095515   -0.018717  
      3.427975  1.195837  3.552196    -0.024005    0.113790    0.212028  
      3.755711  0.867513  6.559133    -0.005581    0.006244   -0.092457  
      4.567696  3.377866  6.982545    -0.004186    0.000279    0.147250  
     -4.605311 -1.817566  8.162648    -0.079694    0.010030   -0.005655  
     -1.848110 -0.265023  8.211638    -0.028029    0.032997   -0.082131  
     -1.844040 -0.328702 11.348481     0.024114   -0.008316   -0.047080  
     -0.640795  5.020253  6.362633    -0.060001    0.019626    0.121180  
     -0.554945  1.953085  6.487406     0.061003    0.025755   -0.077015  
     -0.512643  1.977083  3.322417     0.112401    0.057688    0.043297  
      0.738954 -1.952910  8.228938    -0.052445   -0.023870   -0.047905  
      0.774010 -1.948614 11.439142    -0.107690    0.005164    0.041510  
      0.936684 -5.004455  8.332259     0.114574    0.054274   -0.070608  
      2.129588  0.288450  3.341592     0.057139    0.029886   -0.045857  
      4.983073  1.873104  6.458328     0.058360   -0.034016    0.135692  
 
  66 f  =   12.202208 THz    76.668732 2PiTHz  407.021836 cm-1    50.464253 meV
             X         Y         Z           dx          dy          dz
      2.162788  0.275742  6.589245    -0.073488   -0.076094   -0.067413  
     -4.368160  2.206426  9.090759     0.008754   -0.005791   -0.001165  
      0.767787 -1.507404  4.812934     0.023471    0.055230   -0.006331  
     -0.180130 -1.041827  5.124046    -0.009457   -0.012460   -0.001846  
      0.703275 -1.926760  3.799110     0.040618    0.040792   -0.011212  
      1.076922 -2.291114  5.516334     0.059739    0.047242   -0.003525  
     -1.099424  5.142998  4.815610     0.057347    0.127667    0.073582  
     -4.198838 -3.355884  7.810850    -0.006491    0.008705   -0.226474  
     -3.336793 -0.842611  7.916637    -0.083050    0.109039    0.107569  
     -1.683332  0.123718  9.790440    -0.213088   -0.068431   -0.039624  
     -1.721283  1.340114  2.462858     0.086064   -0.038747   -0.028862  
     -1.658970  1.067236  7.305861    -0.135280    0.037929    0.045334  
     -0.886382  1.809593  4.889787     0.209390   -0.095395    0.013948  
     -0.794530  3.511478  6.924303     0.020129   -0.010598   -0.083890  
     -0.744559 -1.389991  7.800502     0.084902    0.028282   -0.127647  
     -0.511081 -1.066991 11.912210    -0.161765   -0.124813    0.104060  
     -4.574959  1.428014  9.907608     0.003653   -0.004151    0.000264  
      0.767671 -3.511149  7.726107     0.053332   -0.042108   -0.190642  
      0.886889  5.516080  6.582860     0.069954   -0.022488   -0.203727  
      0.839020  1.151391  2.952119    -0.070359   -0.078010    0.199889  
      0.905691 -1.866828  9.835407     0.099686   -0.073938    0.053059  
      0.946537  1.484189  6.784822     0.030982    0.041929   -0.165478  
      1.578046 -4.927882  9.818379     0.075812    0.060944    0.024237  
      1.919114 -1.136237  7.528862    -0.103510    0.002049    0.011306  
      1.822814 -0.458493  4.843009    -0.067094    0.141216    0.022624  
     -2.112116  1.004040 12.234918    -0.094357    0.065165    0.043954  
     -5.835003 -1.318374  7.225100     0.188083   -0.069521   -0.099165  
     -1.660853  5.966816  7.202292    -0.077224    0.053911   -0.081025  
      3.427975  1.195837  3.552196     0.021457   -0.083069   -0.082776  
      3.755711  0.867513  6.559133    -0.043705    0.022942    0.008928  
      4.567696  3.377866  6.982545     0.011546    0.009495   -0.250225  
     -4.605311 -1.817566  8.162648     0.082320   -0.044556    0.163420  
     -1.848110 -0.265023  8.211638    -0.018905   -0.115850   -0.074058  
     -1.844040 -0.328702 11.348481    -0.062540    0.182736    0.022068  
     -0.640795  5.020253  6.362633     0.081448    0.051973    0.114103  
     -0.554945  1.953085  6.487406    -0.044097   -0.093075    0.071438  
     -0.512643  1.977083  3.322417     0.029474    0.075330    0.020553  
      0.738954 -1.952910  8.228938     0.033040   -0.158751    0.100961  
      0.774010 -1.948614 11.439142     0.031432    0.130913    0.127104  
      0.936684 -5.004455  8.332259    -0.077385    0.070204    0.142401  
      2.129588  0.288450  3.341592    -0.045402   -0.011282    0.002356  
      4.983073  1.873104  6.458328     0.044764   -0.068570    0.043343  
 
  67 f  =   11.976220 THz    75.248812 2PiTHz  399.483712 cm-1    49.529645 meV
             X         Y         Z           dx          dy          dz
      2.162788  0.275742  6.589245    -0.002906    0.065434   -0.155006  
     -4.368160  2.206426  9.090759    -0.001157    0.000436   -0.001220  
      0.767787 -1.507404  4.812934    -0.026282   -0.003227    0.004325  
     -0.180130 -1.041827  5.124046    -0.026523   -0.030877    0.004769  
      0.703275 -1.926760  3.799110    -0.016541   -0.009825    0.006141  
      1.076922 -2.291114  5.516334     0.011734    0.006195   -0.000701  
     -1.099424  5.142998  4.815610    -0.069287   -0.012860    0.080928  
     -4.198838 -3.355884  7.810850     0.076658    0.025499    0.035308  
     -3.336793 -0.842611  7.916637    -0.019834   -0.062766   -0.137297  
     -1.683332  0.123718  9.790440     0.127123    0.055230   -0.044570  
     -1.721283  1.340114  2.462858    -0.006380   -0.171222    0.013834  
     -1.658970  1.067236  7.305861    -0.032259    0.179952    0.126122  
     -0.886382  1.809593  4.889787     0.068245    0.076340   -0.077969  
     -0.794530  3.511478  6.924303    -0.019249   -0.080179   -0.076236  
     -0.744559 -1.389991  7.800502     0.026865   -0.000980    0.319206  
     -0.511081 -1.066991 11.912210    -0.024397    0.016495    0.217278  
     -4.574959  1.428014  9.907608     0.001914   -0.001330   -0.001562  
      0.767671 -3.511149  7.726107    -0.216107   -0.147956   -0.051677  
      0.886889  5.516080  6.582860    -0.029697    0.069640    0.086711  
      0.839020  1.151391  2.952119    -0.008432   -0.021306    0.228388  
      0.905691 -1.866828  9.835407    -0.024403    0.071039   -0.059587  
      0.946537  1.484189  6.784822     0.028770    0.049713    0.123229  
      1.578046 -4.927882  9.818379    -0.000632    0.059876    0.065674  
      1.919114 -1.136237  7.528862     0.060184    0.171115    0.167599  
      1.822814 -0.458493  4.843009    -0.071428    0.035682   -0.023676  
     -2.112116  1.004040 12.234918    -0.023760   -0.042064   -0.095345  
     -5.835003 -1.318374  7.225100    -0.010073   -0.129349   -0.042539  
     -1.660853  5.966816  7.202292    -0.008791    0.057027   -0.075177  
      3.427975  1.195837  3.552196    -0.069133    0.155801   -0.077143  
      3.755711  0.867513  6.559133     0.047401   -0.043240    0.013386  
      4.567696  3.377866  6.982545     0.048570    0.072621   -0.025136  
     -4.605311 -1.817566  8.162648    -0.105454   -0.011041    0.117903  
     -1.848110 -0.265023  8.211638    -0.057301    0.052353   -0.076961  
     -1.844040 -0.328702 11.348481     0.067213   -0.052446   -0.143752  
     -0.640795  5.020253  6.362633     0.017592   -0.099827    0.107053  
     -0.554945  1.953085  6.487406     0.046952   -0.096485   -0.135016  
     -0.512643  1.977083  3.322417    -0.004848    0.033911   -0.149594  
      0.738954 -1.952910  8.228938     0.131088   -0.179047   -0.110090  
      0.774010 -1.948614 11.439142    -0.090044    0.120680   -0.136785  
      0.936684 -5.004455  8.332259     0.091820   -0.184566    0.058571  
      2.129588  0.288450  3.341592     0.062107    0.020811   -0.047836  
      4.983073  1.873104  6.458328    -0.016284    0.055693    0.142434  
 
  68 f  =   11.814331 THz    74.231633 2PiTHz  394.083671 cm-1    48.860126 meV
             X         Y         Z           dx          dy          dz
      2.162788  0.275742  6.589245     0.107564    0.003116   -0.095707  
     -4.368160  2.206426  9.090759     0.000501   -0.021530   -0.000805  
      0.767787 -1.507404  4.812934     0.069502    0.123979   -0.010819  
     -0.180130 -1.041827  5.124046    -0.018684   -0.023783   -0.034881  
      0.703275 -1.926760  3.799110     0.124276    0.110376   -0.032643  
      1.076922 -2.291114  5.516334     0.091882    0.070134   -0.023019  
     -1.099424  5.142998  4.815610    -0.067610   -0.038231   -0.001548  
     -4.198838 -3.355884  7.810850    -0.137996    0.018348    0.078670  
     -3.336793 -0.842611  7.916637     0.070745   -0.008401   -0.045936  
     -1.683332  0.123718  9.790440     0.018951    0.012302   -0.005317  
     -1.721283  1.340114  2.462858     0.023116   -0.025391    0.089206  
     -1.658970  1.067236  7.305861    -0.008201    0.066902   -0.026507  
     -0.886382  1.809593  4.889787     0.121919   -0.019660   -0.007909  
     -0.794530  3.511478  6.924303    -0.068011   -0.040658    0.058995  
     -0.744559 -1.389991  7.800502    -0.041490   -0.064645   -0.008302  
     -0.511081 -1.066991 11.912210     0.048916    0.092907    0.006914  
     -4.574959  1.428014  9.907608    -0.005373   -0.010120    0.012978  
      0.767671 -3.511149  7.726107     0.022309    0.029425   -0.117626  
      0.886889  5.516080  6.582860    -0.065737    0.063427    0.069809  
      0.839020  1.151391  2.952119     0.009928   -0.142565    0.166680  
      0.905691 -1.866828  9.835407     0.034663    0.130942    0.014694  
      0.946537  1.484189  6.784822    -0.033573   -0.166511   -0.153792  
      1.578046 -4.927882  9.818379    -0.329184   -0.260319   -0.039282  
      1.919114 -1.136237  7.528862    -0.043638    0.065252   -0.037137  
      1.822814 -0.458493  4.843009    -0.125331    0.279741    0.125972  
     -2.112116  1.004040 12.234918     0.061647   -0.062207    0.109500  
     -5.835003 -1.318374  7.225100    -0.013876   -0.031728   -0.018135  
     -1.660853  5.966816  7.202292     0.082357    0.155817   -0.120460  
      3.427975  1.195837  3.552196     0.036563   -0.152600    0.161590  
      3.755711  0.867513  6.559133    -0.058055    0.118703   -0.208848  
      4.567696  3.377866  6.982545    -0.074561   -0.041543    0.095533  
     -4.605311 -1.817566  8.162648     0.005708    0.112119    0.004074  
     -1.848110 -0.265023  8.211638     0.095144    0.087034   -0.053293  
     -1.844040 -0.328702 11.348481    -0.008664    0.000341    0.011744  
     -0.640795  5.020253  6.362633    -0.037579   -0.083046   -0.018293  
     -0.554945  1.953085  6.487406     0.064098   -0.033171   -0.076543  
     -0.512643  1.977083  3.322417     0.138342   -0.025006    0.030975  
      0.738954 -1.952910  8.228938     0.008973    0.059171   -0.001992  
      0.774010 -1.948614 11.439142    -0.054212   -0.074930    0.047153  
      0.936684 -5.004455  8.332259    -0.160511   -0.012180   -0.160996  
      2.129588  0.288450  3.341592     0.083316   -0.085789    0.130182  
      4.983073  1.873104  6.458328     0.058408   -0.042547    0.067219  
 
  69 f  =   11.770599 THz    73.956857 2PiTHz  392.624934 cm-1    48.679266 meV
             X         Y         Z           dx          dy          dz
      2.162788  0.275742  6.589245     0.034567    0.047831   -0.022004  
     -4.368160  2.206426  9.090759     0.001490    0.002662   -0.003780  
      0.767787 -1.507404  4.812934    -0.011587   -0.016511    0.010705  
     -0.180130 -1.041827  5.124046     0.005112    0.009949    0.010517  
      0.703275 -1.926760  3.799110    -0.019167   -0.017275    0.009683  
      1.076922 -2.291114  5.516334    -0.022677   -0.015145    0.006610  
     -1.099424  5.142998  4.815610     0.007938    0.145606   -0.068581  
     -4.198838 -3.355884  7.810850    -0.073624   -0.034480   -0.102793  
     -3.336793 -0.842611  7.916637    -0.026929    0.199142    0.032885  
     -1.683332  0.123718  9.790440    -0.146053   -0.001263    0.085578  
     -1.721283  1.340114  2.462858     0.109674   -0.102420   -0.086509  
     -1.658970  1.067236  7.305861    -0.151774   -0.109375   -0.097359  
     -0.886382  1.809593  4.889787     0.043724    0.014547    0.065137  
     -0.794530  3.511478  6.924303     0.143928   -0.024614    0.030294  
     -0.744559 -1.389991  7.800502     0.085460    0.121459   -0.082091  
     -0.511081 -1.066991 11.912210     0.080816    0.058558   -0.037516  
     -4.574959  1.428014  9.907608     0.006977    0.001978   -0.004769  
      0.767671 -3.511149  7.726107    -0.036620   -0.136382   -0.011223  
      0.886889  5.516080  6.582860    -0.106208    0.042929   -0.122708  
      0.839020  1.151391  2.952119    -0.004529    0.032204   -0.091601  
      0.905691 -1.866828  9.835407    -0.020713    0.164275   -0.047012  
      0.946537  1.484189  6.784822     0.039726    0.049469   -0.089261  
      1.578046 -4.927882  9.818379    -0.136948    0.018931    0.033159  
      1.919114 -1.136237  7.528862    -0.092155    0.141485    0.100476  
      1.822814 -0.458493  4.843009     0.031463   -0.059720   -0.014320  
     -2.112116  1.004040 12.234918     0.138720    0.169557   -0.228763  
     -5.835003 -1.318374  7.225100    -0.061167   -0.103403    0.204535  
     -1.660853  5.966816  7.202292     0.131434    0.077932    0.038078  
      3.427975  1.195837  3.552196    -0.075966    0.105573    0.033539  
      3.755711  0.867513  6.559133     0.008407    0.036547   -0.101711  
      4.567696  3.377866  6.982545    -0.092175    0.023979    0.083681  
     -4.605311 -1.817566  8.162648     0.188512    0.011068   -0.038650  
     -1.848110 -0.265023  8.211638     0.062420   -0.006476    0.184416  
     -1.844040 -0.328702 11.348481    -0.031715   -0.138523    0.093826  
     -0.640795  5.020253  6.362633    -0.141129   -0.043986   -0.111172  
     -0.554945  1.953085  6.487406    -0.049145   -0.130470    0.169348  
     -0.512643  1.977083  3.322417    -0.007017   -0.042339    0.088434  
      0.738954 -1.952910  8.228938     0.004293   -0.198192   -0.097646  
      0.774010 -1.948614 11.439142     0.088524   -0.000304   -0.058496  
      0.936684 -5.004455  8.332259     0.044701   -0.239108   -0.026403  
      2.129588  0.288450  3.341592    -0.045753    0.071929    0.027470  
      4.983073  1.873104  6.458328     0.019439    0.057511    0.138604  
 
  70 f  =   11.635646 THz    73.108922 2PiTHz  388.123385 cm-1    48.121145 meV
             X         Y         Z           dx          dy          dz
      2.162788  0.275742  6.589245     0.024379    0.055420   -0.042370  
     -4.368160  2.206426  9.090759     0.003604    0.001761   -0.002475  
      0.767787 -1.507404  4.812934    -0.020425    0.002825    0.004960  
     -0.180130 -1.041827  5.124046    -0.029176   -0.038998    0.004981  
      0.703275 -1.926760  3.799110    -0.000189   -0.010500    0.007056  
      1.076922 -2.291114  5.516334     0.033226    0.023099    0.008378  
     -1.099424  5.142998  4.815610    -0.053311   -0.002893    0.030498  
     -4.198838 -3.355884  7.810850    -0.201564   -0.066862   -0.009903  
     -3.336793 -0.842611  7.916637    -0.096332    0.140462   -0.016747  
     -1.683332  0.123718  9.790440    -0.209177    0.065218   -0.010583  
     -1.721283  1.340114  2.462858     0.003578    0.132955    0.002231  
     -1.658970  1.067236  7.305861     0.144780   -0.066363    0.023408  
     -0.886382  1.809593  4.889787    -0.096920    0.097934   -0.004660  
     -0.794530  3.511478  6.924303    -0.100432    0.044943   -0.072292  
     -0.744559 -1.389991  7.800502    -0.045445   -0.056163   -0.011160  
     -0.511081 -1.066991 11.912210    -0.006920   -0.257497    0.006406  
     -4.574959  1.428014  9.907608     0.009393   -0.000952   -0.006104  
      0.767671 -3.511149  7.726107    -0.120126    0.012123    0.030809  
      0.886889  5.516080  6.582860    -0.011305    0.129068   -0.056537  
      0.839020  1.151391  2.952119     0.121582   -0.041770    0.048928  
      0.905691 -1.866828  9.835407    -0.206546   -0.085847   -0.010970  
      0.946537  1.484189  6.784822    -0.070017   -0.057855    0.049497  
      1.578046 -4.927882  9.818379     0.006127   -0.102222    0.028261  
      1.919114 -1.136237  7.528862     0.148853   -0.040006   -0.008167  
      1.822814 -0.458493  4.843009    -0.113256    0.087062   -0.019982  
     -2.112116  1.004040 12.234918    -0.142641   -0.029825   -0.097490  
     -5.835003 -1.318374  7.225100     0.079231    0.141011    0.144630  
     -1.660853  5.966816  7.202292    -0.111069   -0.062951   -0.106034  
      3.427975  1.195837  3.552196    -0.058341    0.143162    0.010027  
      3.755711  0.867513  6.559133     0.047334   -0.040000   -0.037539  
      4.567696  3.377866  6.982545    -0.220122    0.041722    0.012059  
     -4.605311 -1.817566  8.162648     0.109147   -0.071030    0.160957  
     -1.848110 -0.265023  8.211638    -0.031885   -0.039416    0.000735  
     -1.844040 -0.328702 11.348481     0.205483   -0.058270   -0.011911  
     -0.640795  5.020253  6.362633     0.087020    0.055421   -0.036980  
     -0.554945  1.953085  6.487406    -0.037650    0.067448   -0.033499  
     -0.512643  1.977083  3.322417     0.145371   -0.184320    0.030519  
      0.738954 -1.952910  8.228938     0.035014    0.055482   -0.086402  
      0.774010 -1.948614 11.439142     0.304328    0.008675    0.051185  
      0.936684 -5.004455  8.332259     0.014802    0.027761    0.017617  
      2.129588  0.288450  3.341592     0.190625   -0.128529   -0.068203  
      4.983073  1.873104  6.458328    -0.053132    0.124148    0.070676  
 
  71 f  =   11.536675 THz    72.487068 2PiTHz  384.822061 cm-1    47.711833 meV
             X         Y         Z           dx          dy          dz
      2.162788  0.275742  6.589245     0.084161   -0.107423   -0.040529  
     -4.368160  2.206426  9.090759    -0.004732   -0.004065   -0.003127  
      0.767787 -1.507404  4.812934     0.036880    0.024075   -0.016810  
     -0.180130 -1.041827  5.124046     0.027658    0.034064   -0.016925  
      0.703275 -1.926760  3.799110     0.019371    0.017165   -0.009927  
      1.076922 -2.291114  5.516334    -0.000254   -0.002226   -0.015022  
     -1.099424  5.142998  4.815610    -0.159024   -0.300042   -0.002033  
     -4.198838 -3.355884  7.810850    -0.018666    0.018760    0.116240  
     -3.336793 -0.842611  7.916637     0.123177   -0.108079   -0.125752  
     -1.683332  0.123718  9.790440    -0.101654   -0.064381    0.050069  
     -1.721283  1.340114  2.462858     0.117278   -0.111324   -0.086741  
     -1.658970  1.067236  7.305861     0.016318    0.024012   -0.191683  
     -0.886382  1.809593  4.889787    -0.042795   -0.037589    0.011626  
     -0.794530  3.511478  6.924303    -0.215464    0.080492   -0.082996  
     -0.744559 -1.389991  7.800502    -0.073710   -0.044659    0.007463  
     -0.511081 -1.066991 11.912210    -0.029771   -0.145676    0.158875  
     -4.574959  1.428014  9.907608    -0.001683   -0.000752    0.000840  
      0.767671 -3.511149  7.726107     0.139575   -0.046429   -0.049361  
      0.886889  5.516080  6.582860     0.092070   -0.060005   -0.015010  
      0.839020  1.151391  2.952119    -0.067592    0.030780   -0.043283  
      0.905691 -1.866828  9.835407     0.099383   -0.022842   -0.082359  
      0.946537  1.484189  6.784822    -0.024087   -0.127394    0.065393  
      1.578046 -4.927882  9.818379    -0.004312    0.036481    0.083018  
      1.919114 -1.136237  7.528862    -0.007126    0.063653    0.122881  
      1.822814 -0.458493  4.843009     0.078363   -0.016362   -0.003716  
     -2.112116  1.004040 12.234918    -0.092226    0.176590   -0.097987  
     -5.835003 -1.318374  7.225100    -0.047041   -0.029569    0.076307  
     -1.660853  5.966816  7.202292     0.043322   -0.090675    0.144130  
      3.427975  1.195837  3.552196     0.006630   -0.138832   -0.063715  
      3.755711  0.867513  6.559133    -0.016941    0.083991   -0.069508  
      4.567696  3.377866  6.982545    -0.090428    0.006875   -0.094559  
     -4.605311 -1.817566  8.162648     0.048132    0.069469    0.032093  
     -1.848110 -0.265023  8.211638     0.075698    0.190795   -0.050970  
     -1.844040 -0.328702 11.348481     0.094265    0.076928    0.200468  
     -0.640795  5.020253  6.362633     0.061722    0.125246   -0.038002  
     -0.554945  1.953085  6.487406     0.112797    0.204917   -0.043795  
     -0.512643  1.977083  3.322417    -0.072033    0.068503    0.071119  
      0.738954 -1.952910  8.228938    -0.082418   -0.062389   -0.134500  
      0.774010 -1.948614 11.439142     0.033693   -0.005626   -0.133154  
      0.936684 -5.004455  8.332259    -0.088035   -0.007812    0.185526  
      2.129588  0.288450  3.341592    -0.149341    0.020855   -0.035639  
      4.983073  1.873104  6.458328     0.055363    0.016529    0.143040  
 
  72 f  =   11.385895 THz    71.539685 2PiTHz  379.792560 cm-1    47.088255 meV
             X         Y         Z           dx          dy          dz
      2.162788  0.275742  6.589245    -0.098738   -0.017252   -0.153969  
     -4.368160  2.206426  9.090759    -0.017607   -0.001447    0.000801  
      0.767787 -1.507404  4.812934     0.000873    0.002309    0.009284  
     -0.180130 -1.041827  5.124046    -0.015811   -0.022730   -0.008691  
      0.703275 -1.926760  3.799110     0.040411    0.031406   -0.007586  
      1.076922 -2.291114  5.516334     0.018888   -0.003852   -0.006492  
     -1.099424  5.142998  4.815610     0.120866   -0.031361   -0.000337  
     -4.198838 -3.355884  7.810850     0.033379    0.012781   -0.131760  
     -3.336793 -0.842611  7.916637     0.012959   -0.075362   -0.051790  
     -1.683332  0.123718  9.790440     0.082918    0.063796    0.051429  
     -1.721283  1.340114  2.462858     0.121263    0.129707   -0.089728  
     -1.658970  1.067236  7.305861     0.011605   -0.130178   -0.076493  
     -0.886382  1.809593  4.889787     0.123789   -0.274928    0.006099  
     -0.794530  3.511478  6.924303     0.211196    0.098559    0.051653  
     -0.744559 -1.389991  7.800502    -0.071091   -0.085647    0.113855  
     -0.511081 -1.066991 11.912210     0.080129    0.050056    0.005740  
     -4.574959  1.428014  9.907608     0.002851   -0.001256    0.005997  
      0.767671 -3.511149  7.726107    -0.166178    0.026504    0.055783  
      0.886889  5.516080  6.582860     0.043264   -0.124811   -0.077176  
      0.839020  1.151391  2.952119    -0.122337   -0.200741    0.003530  
      0.905691 -1.866828  9.835407    -0.085560   -0.007710   -0.073836  
      0.946537  1.484189  6.784822    -0.050344   -0.048755   -0.140094  
      1.578046 -4.927882  9.818379     0.006017   -0.038728    0.069697  
      1.919114 -1.136237  7.528862     0.173044    0.021794    0.065530  
      1.822814 -0.458493  4.843009    -0.047352    0.068065    0.074644  
     -2.112116  1.004040 12.234918    -0.162158   -0.074123   -0.061189  
     -5.835003 -1.318374  7.225100    -0.093633    0.070703    0.034842  
     -1.660853  5.966816  7.202292    -0.181345    0.104880    0.038406  
      3.427975  1.195837  3.552196     0.129675   -0.079880   -0.154692  
      3.755711  0.867513  6.559133    -0.028165   -0.060766   -0.030263  
      4.567696  3.377866  6.982545     0.058318    0.004235    0.054198  
     -4.605311 -1.817566  8.162648    -0.064075   -0.002700   -0.082148  
     -1.848110 -0.265023  8.211638    -0.041030   -0.051466    0.119043  
     -1.844040 -0.328702 11.348481     0.014101   -0.121540    0.031922  
     -0.640795  5.020253  6.362633    -0.126044    0.253379    0.113750  
     -0.554945  1.953085  6.487406    -0.061388    0.077606    0.040519  
     -0.512643  1.977083  3.322417     0.088350    0.055039    0.037850  
      0.738954 -1.952910  8.228938     0.032297    0.110225   -0.128260  
      0.774010 -1.948614 11.439142     0.000019   -0.034652   -0.130580  
      0.936684 -5.004455  8.332259     0.129813    0.073534    0.060841  
      2.129588  0.288450  3.341592     0.009327    0.152196    0.164459  
      4.983073  1.873104  6.458328    -0.041166   -0.056660    0.117578  
 
  73 f  =   11.249647 THz    70.683617 2PiTHz  375.247835 cm-1    46.524781 meV
             X         Y         Z           dx          dy          dz
      2.162788  0.275742  6.589245    -0.127297   -0.126954    0.070636  
     -4.368160  2.206426  9.090759    -0.001864   -0.001232   -0.003350  
      0.767787 -1.507404  4.812934    -0.016613    0.002712    0.010573  
     -0.180130 -1.041827  5.124046    -0.020263   -0.025670    0.013307  
      0.703275 -1.926760  3.799110    -0.015999   -0.014397    0.012249  
      1.076922 -2.291114  5.516334     0.022838    0.019621    0.012050  
     -1.099424  5.142998  4.815610    -0.072394   -0.070878   -0.006633  
     -4.198838 -3.355884  7.810850    -0.095030    0.102528   -0.059082  
     -3.336793 -0.842611  7.916637     0.089587   -0.123240   -0.060176  
     -1.683332  0.123718  9.790440    -0.005224    0.056960   -0.009496  
     -1.721283  1.340114  2.462858     0.074777    0.085554    0.097683  
     -1.658970  1.067236  7.305861    -0.048080    0.010347    0.002980  
     -0.886382  1.809593  4.889787    -0.034867   -0.028161    0.028991  
     -0.794530  3.511478  6.924303    -0.049152   -0.074200   -0.079838  
     -0.744559 -1.389991  7.800502     0.012732    0.065790   -0.001911  
     -0.511081 -1.066991 11.912210     0.198992    0.075030   -0.090355  
     -4.574959  1.428014  9.907608    -0.003695    0.005612    0.002563  
      0.767671 -3.511149  7.726107     0.059028    0.012244   -0.024546  
      0.886889  5.516080  6.582860    -0.059046    0.133323    0.070617  
      0.839020  1.151391  2.952119    -0.115177   -0.164420    0.053292  
      0.905691 -1.866828  9.835407    -0.037435    0.170680    0.031616  
      0.946537  1.484189  6.784822     0.079140    0.115232   -0.060040  
      1.578046 -4.927882  9.818379     0.149697    0.296495   -0.007275  
      1.919114 -1.136237  7.528862    -0.054438   -0.078114    0.048890  
      1.822814 -0.458493  4.843009    -0.073850    0.056850   -0.032731  
     -2.112116  1.004040 12.234918    -0.111270   -0.020419   -0.131443  
     -5.835003 -1.318374  7.225100    -0.037660    0.037620   -0.001470  
     -1.660853  5.966816  7.202292    -0.090673   -0.082797   -0.076262  
      3.427975  1.195837  3.552196    -0.031132    0.109883    0.026086  
      3.755711  0.867513  6.559133    -0.174551    0.218646    0.119994  
      4.567696  3.377866  6.982545    -0.083666   -0.136456   -0.052495  
     -4.605311 -1.817566  8.162648    -0.070690    0.154639    0.003388  
     -1.848110 -0.265023  8.211638     0.002864    0.038076    0.027219  
     -1.844040 -0.328702 11.348481     0.175263   -0.083985   -0.038754  
     -0.640795  5.020253  6.362633     0.007656   -0.108704   -0.028479  
     -0.554945  1.953085  6.487406     0.018552   -0.115289    0.004313  
     -0.512643  1.977083  3.322417     0.117405    0.184135    0.123337  
      0.738954 -1.952910  8.228938    -0.096996   -0.051722    0.102929  
      0.774010 -1.948614 11.439142     0.102862   -0.274887    0.008065  
      0.936684 -5.004455  8.332259     0.097290    0.022906   -0.011731  
      2.129588  0.288450  3.341592     0.043448   -0.039599   -0.125433  
      4.983073  1.873104  6.458328     0.131100   -0.179743    0.008204  
 
  74 f  =   11.075764 THz    69.591076 2PiTHz  369.447713 cm-1    45.805658 meV
             X         Y         Z           dx          dy          dz
      2.162788  0.275742  6.589245    -0.052634    0.072914   -0.172868  
     -4.368160  2.206426  9.090759     0.013527   -0.004164   -0.003105  
      0.767787 -1.507404  4.812934    -0.038787   -0.048514    0.004396  
     -0.180130 -1.041827  5.124046    -0.009662   -0.010019    0.009245  
      0.703275 -1.926760  3.799110    -0.024131   -0.027049    0.004752  
      1.076922 -2.291114  5.516334    -0.016906   -0.017418    0.007650  
     -1.099424  5.142998  4.815610    -0.062862   -0.150620   -0.062103  
     -4.198838 -3.355884  7.810850    -0.082968   -0.006917    0.062373  
     -3.336793 -0.842611  7.916637     0.041782    0.157472    0.213347  
     -1.683332  0.123718  9.790440    -0.162162   -0.018626   -0.065658  
     -1.721283  1.340114  2.462858     0.005784   -0.089510    0.115599  
     -1.658970  1.067236  7.305861    -0.015362    0.051187   -0.059594  
     -0.886382  1.809593  4.889787    -0.004923   -0.125372    0.036835  
     -0.794530  3.511478  6.924303     0.074343    0.116354    0.054678  
     -0.744559 -1.389991  7.800502     0.042824   -0.172930    0.037665  
     -0.511081 -1.066991 11.912210    -0.048590    0.080769    0.011715  
     -4.574959  1.428014  9.907608     0.004991   -0.001461   -0.003055  
      0.767671 -3.511149  7.726107    -0.282246   -0.047103   -0.087074  
      0.886889  5.516080  6.582860     0.004786   -0.075326    0.200708  
      0.839020  1.151391  2.952119     0.033832   -0.025380   -0.044531  
      0.905691 -1.866828  9.835407    -0.065284    0.034493    0.072671  
      0.946537  1.484189  6.784822    -0.131765   -0.085019   -0.004128  
      1.578046 -4.927882  9.818379     0.068192    0.115776   -0.045020  
      1.919114 -1.136237  7.528862    -0.040328    0.072764   -0.008065  
      1.822814 -0.458493  4.843009    -0.013027   -0.049680   -0.024002  
     -2.112116  1.004040 12.234918     0.059560   -0.093187    0.070121  
     -5.835003 -1.318374  7.225100    -0.002564    0.040100   -0.023347  
     -1.660853  5.966816  7.202292     0.073163   -0.083476    0.140495  
      3.427975  1.195837  3.552196    -0.031221    0.116772   -0.106194  
      3.755711  0.867513  6.559133    -0.000182    0.053308    0.156482  
      4.567696  3.377866  6.982545    -0.079079   -0.040271   -0.132158  
     -4.605311 -1.817566  8.162648     0.095317    0.111637   -0.102123  
     -1.848110 -0.265023  8.211638     0.279675   -0.013868   -0.163645  
     -1.844040 -0.328702 11.348481    -0.106088   -0.044469   -0.116102  
     -0.640795  5.020253  6.362633     0.001940    0.111970   -0.109268  
     -0.554945  1.953085  6.487406    -0.057910    0.220792    0.016104  
     -0.512643  1.977083  3.322417     0.064540   -0.060775    0.094054  
      0.738954 -1.952910  8.228938     0.152181   -0.110537    0.099511  
      0.774010 -1.948614 11.439142    -0.116188    0.017672    0.129150  
      0.936684 -5.004455  8.332259     0.042244   -0.008615   -0.075019  
      2.129588  0.288450  3.341592     0.058484    0.000062    0.013033  
      4.983073  1.873104  6.458328     0.133425   -0.072574   -0.007448  
 
  75 f  =   11.004209 THz    69.141482 2PiTHz  367.060888 cm-1    45.509729 meV
             X         Y         Z           dx          dy          dz
      2.162788  0.275742  6.589245     0.034746    0.209188    0.150893  
     -4.368160  2.206426  9.090759    -0.005994    0.004206    0.002139  
      0.767787 -1.507404  4.812934    -0.077507   -0.098283    0.016677  
     -0.180130 -1.041827  5.124046    -0.033946   -0.037166    0.003935  
      0.703275 -1.926760  3.799110    -0.043278   -0.054256    0.009889  
      1.076922 -2.291114  5.516334    -0.064061   -0.052772    0.013699  
     -1.099424  5.142998  4.815610    -0.075774   -0.046425    0.070110  
     -4.198838 -3.355884  7.810850    -0.082290    0.090180    0.062943  
     -3.336793 -0.842611  7.916637     0.141374    0.007487   -0.190262  
     -1.683332  0.123718  9.790440    -0.081172   -0.021698    0.046729  
     -1.721283  1.340114  2.462858    -0.085707   -0.170778    0.119702  
     -1.658970  1.067236  7.305861     0.131527   -0.019439    0.064611  
     -0.886382  1.809593  4.889787     0.011687   -0.038371   -0.115145  
     -0.794530  3.511478  6.924303     0.144523   -0.091572    0.101901  
     -0.744559 -1.389991  7.800502    -0.019250   -0.062845   -0.100537  
     -0.511081 -1.066991 11.912210    -0.000259   -0.005697   -0.050875  
     -4.574959  1.428014  9.907608     0.006994   -0.000359   -0.001091  
      0.767671 -3.511149  7.726107    -0.064596    0.070357    0.038421  
      0.886889  5.516080  6.582860    -0.008775   -0.085770   -0.215273  
      0.839020  1.151391  2.952119    -0.065080   -0.068418   -0.009891  
      0.905691 -1.866828  9.835407    -0.044138   -0.085364   -0.019413  
      0.946537  1.484189  6.784822    -0.106696   -0.093716    0.109103  
      1.578046 -4.927882  9.818379     0.100977    0.024472    0.028377  
      1.919114 -1.136237  7.528862    -0.076637    0.010337   -0.176218  
      1.822814 -0.458493  4.843009    -0.031422   -0.117211    0.028596  
     -2.112116  1.004040 12.234918     0.050859    0.135050   -0.041674  
     -5.835003 -1.318374  7.225100     0.063071   -0.108826   -0.007067  
     -1.660853  5.966816  7.202292    -0.024727    0.173237   -0.149524  
      3.427975  1.195837  3.552196     0.026278    0.025737   -0.172814  
      3.755711  0.867513  6.559133     0.038109    0.029635    0.076278  
      4.567696  3.377866  6.982545    -0.096416   -0.043005    0.000989  
     -4.605311 -1.817566  8.162648     0.130710    0.217630    0.158140  
     -1.848110 -0.265023  8.211638     0.177096   -0.000605    0.068558  
     -1.844040 -0.328702 11.348481    -0.080394    0.014552    0.099047  
     -0.640795  5.020253  6.362633    -0.094519   -0.110147    0.122815  
     -0.554945  1.953085  6.487406    -0.043746   -0.108977   -0.205078  
     -0.512643  1.977083  3.322417    -0.015708    0.081060   -0.184094  
      0.738954 -1.952910  8.228938    -0.014729    0.102554   -0.049412  
      0.774010 -1.948614 11.439142     0.030603   -0.056351    0.012180  
      0.936684 -5.004455  8.332259     0.048052    0.144512    0.027363  
      2.129588  0.288450  3.341592    -0.038373   -0.001176    0.114504  
      4.983073  1.873104  6.458328     0.079100   -0.007315    0.045692  
 
  76 f  =   10.530691 THz    66.166285 2PiTHz  351.266052 cm-1    43.551420 meV
             X         Y         Z           dx          dy          dz
      2.162788  0.275742  6.589245    -0.144991   -0.139998    0.116973  
     -4.368160  2.206426  9.090759    -0.004085    0.006233    0.005593  
      0.767787 -1.507404  4.812934    -0.051380   -0.015466    0.048933  
     -0.180130 -1.041827  5.124046    -0.048268   -0.057916    0.033518  
      0.703275 -1.926760  3.799110    -0.023248   -0.044473    0.040351  
      1.076922 -2.291114  5.516334     0.027775    0.032924    0.047457  
     -1.099424  5.142998  4.815610     0.038747    0.085396   -0.058970  
     -4.198838 -3.355884  7.810850    -0.004841   -0.042925    0.256427  
     -3.336793 -0.842611  7.916637     0.075438   -0.020940   -0.018849  
     -1.683332  0.123718  9.790440     0.189574   -0.070345    0.052981  
     -1.721283  1.340114  2.462858     0.085720   -0.066317   -0.081905  
     -1.658970  1.067236  7.305861    -0.029619   -0.034189   -0.139547  
     -0.886382  1.809593  4.889787    -0.093206    0.085432    0.005980  
     -0.794530  3.511478  6.924303     0.095282   -0.013138    0.221794  
     -0.744559 -1.389991  7.800502    -0.014352    0.058574   -0.050521  
     -0.511081 -1.066991 11.912210    -0.076392    0.045832   -0.001553  
     -4.574959  1.428014  9.907608    -0.000631    0.002477    0.000463  
      0.767671 -3.511149  7.726107     0.015902   -0.000320   -0.140686  
      0.886889  5.516080  6.582860    -0.064004   -0.049767    0.055958  
      0.839020  1.151391  2.952119     0.116528   -0.063678    0.015529  
      0.905691 -1.866828  9.835407     0.134466   -0.100105   -0.035038  
      0.946537  1.484189  6.784822     0.038082    0.066556   -0.023599  
      1.578046 -4.927882  9.818379     0.053859   -0.015690    0.077273  
      1.919114 -1.136237  7.528862    -0.039275   -0.071201    0.094765  
      1.822814 -0.458493  4.843009    -0.164168    0.089361   -0.015729  
     -2.112116  1.004040 12.234918    -0.074993    0.037941    0.014250  
     -5.835003 -1.318374  7.225100    -0.045001    0.188064    0.034525  
     -1.660853  5.966816  7.202292     0.004883    0.026038   -0.149350  
      3.427975  1.195837  3.552196     0.034893    0.132421   -0.113731  
      3.755711  0.867513  6.559133    -0.072141   -0.083911   -0.086876  
      4.567696  3.377866  6.982545    -0.007955    0.063160   -0.209747  
     -4.605311 -1.817566  8.162648     0.024105    0.040877   -0.107266  
     -1.848110 -0.265023  8.211638     0.038572    0.110601    0.046264  
     -1.844040 -0.328702 11.348481    -0.188473    0.014196    0.094734  
     -0.640795  5.020253  6.362633    -0.053629   -0.132988   -0.102104  
     -0.554945  1.953085  6.487406     0.032485    0.029507   -0.026836  
     -0.512643  1.977083  3.322417     0.134063   -0.195609    0.011155  
      0.738954 -1.952910  8.228938    -0.145400   -0.080771   -0.004490  
      0.774010 -1.948614 11.439142    -0.040380    0.195850   -0.048084  
      0.936684 -5.004455  8.332259     0.098960    0.134175    0.126922  
      2.129588  0.288450  3.341592     0.220939   -0.070913   -0.054433  
      4.983073  1.873104  6.458328    -0.077134   -0.066710    0.097728  
 
  77 f  =   10.030241 THz    63.021860 2PiTHz  334.572811 cm-1    41.481723 meV
             X         Y         Z           dx          dy          dz
      2.162788  0.275742  6.589245     0.011183    0.113330    0.342335  
     -4.368160  2.206426  9.090759     0.000590   -0.007652   -0.000847  
      0.767787 -1.507404  4.812934     0.013459   -0.018053   -0.029581  
     -0.180130 -1.041827  5.124046     0.016629    0.028096   -0.042654  
      0.703275 -1.926760  3.799110     0.011502    0.002346   -0.020691  
      1.076922 -2.291114  5.516334    -0.055802   -0.039762   -0.023465  
     -1.099424  5.142998  4.815610     0.020297   -0.068500    0.035800  
     -4.198838 -3.355884  7.810850    -0.076557    0.014393    0.085221  
     -3.336793 -0.842611  7.916637    -0.035095   -0.039863   -0.087503  
     -1.683332  0.123718  9.790440     0.011487    0.024094   -0.015195  
     -1.721283  1.340114  2.462858    -0.024912    0.049384    0.160486  
     -1.658970  1.067236  7.305861    -0.115331    0.050261    0.019162  
     -0.886382  1.809593  4.889787     0.058942   -0.108669   -0.017353  
     -0.794530  3.511478  6.924303     0.055900    0.070070    0.179830  
     -0.744559 -1.389991  7.800502     0.033938    0.007153    0.194323  
     -0.511081 -1.066991 11.912210    -0.059192   -0.100290    0.140299  
     -4.574959  1.428014  9.907608    -0.004659    0.007071    0.013293  
      0.767671 -3.511149  7.726107     0.096480   -0.072149   -0.047616  
      0.886889  5.516080  6.582860     0.045704    0.043705    0.012967  
      0.839020  1.151391  2.952119     0.139499    0.083927   -0.248749  
      0.905691 -1.866828  9.835407     0.015390    0.110192    0.000577  
      0.946537  1.484189  6.784822    -0.051579    0.091381   -0.313412  
      1.578046 -4.927882  9.818379    -0.072682    0.076143   -0.009536  
      1.919114 -1.136237  7.528862     0.030149   -0.163569   -0.109096  
      1.822814 -0.458493  4.843009     0.103217   -0.106956    0.050061  
     -2.112116  1.004040 12.234918    -0.085039    0.041344   -0.116462  
     -5.835003 -1.318374  7.225100     0.061642    0.035813   -0.194693  
     -1.660853  5.966816  7.202292    -0.025875    0.033686   -0.061062  
      3.427975  1.195837  3.552196    -0.096801    0.055273   -0.093181  
      3.755711  0.867513  6.559133     0.055664   -0.034261   -0.192066  
      4.567696  3.377866  6.982545    -0.024531    0.006771    0.035906  
     -4.605311 -1.817566  8.162648    -0.114172    0.029117   -0.006531  
     -1.848110 -0.265023  8.211638    -0.079350   -0.019019   -0.012808  
     -1.844040 -0.328702 11.348481     0.078547    0.029493   -0.027526  
     -0.640795  5.020253  6.362633     0.083178    0.066937    0.068997  
     -0.554945  1.953085  6.487406    -0.184468    0.109361   -0.003392  
     -0.512643  1.977083  3.322417     0.194725   -0.029663    0.011852  
      0.738954 -1.952910  8.228938     0.061661   -0.164618    0.003645  
      0.774010 -1.948614 11.439142    -0.039768   -0.007212   -0.015665  
      0.936684 -5.004455  8.332259    -0.100176   -0.104704   -0.015975  
      2.129588  0.288450  3.341592    -0.032426   -0.103971    0.090916  
      4.983073  1.873104  6.458328     0.078817    0.022740    0.055467  
 
  78 f  =    9.904548 THz    62.232113 2PiTHz  330.380170 cm-1    40.961902 meV
             X         Y         Z           dx          dy          dz
      2.162788  0.275742  6.589245     0.248869   -0.087483    0.028845  
     -4.368160  2.206426  9.090759    -0.006007    0.008769    0.003120  
      0.767787 -1.507404  4.812934    -0.116857   -0.103863    0.024055  
     -0.180130 -1.041827  5.124046    -0.073923   -0.089758    0.021298  
      0.703275 -1.926760  3.799110    -0.052806   -0.063398    0.016458  
      1.076922 -2.291114  5.516334    -0.030688   -0.040479    0.013573  
     -1.099424  5.142998  4.815610     0.112412    0.058687    0.004618  
     -4.198838 -3.355884  7.810850    -0.172457   -0.056374   -0.076170  
     -3.336793 -0.842611  7.916637    -0.012763   -0.058625    0.093764  
     -1.683332  0.123718  9.790440     0.183717   -0.000539   -0.047607  
     -1.721283  1.340114  2.462858     0.150268    0.045438   -0.143467  
     -1.658970  1.067236  7.305861    -0.054046    0.051134   -0.022464  
     -0.886382  1.809593  4.889787     0.051226   -0.000143    0.041562  
     -0.794530  3.511478  6.924303    -0.216656    0.001697   -0.005247  
     -0.744559 -1.389991  7.800502    -0.062603    0.003503   -0.056481  
     -0.511081 -1.066991 11.912210    -0.061515   -0.078652   -0.081631  
     -4.574959  1.428014  9.907608    -0.001539    0.006384    0.001663  
      0.767671 -3.511149  7.726107    -0.053830    0.014699    0.222487  
      0.886889  5.516080  6.582860     0.026793   -0.057124    0.075795  
      0.839020  1.151391  2.952119    -0.034952   -0.020833   -0.012515  
      0.905691 -1.866828  9.835407     0.151899   -0.052784    0.019283  
      0.946537  1.484189  6.784822     0.052385   -0.118325   -0.119763  
      1.578046 -4.927882  9.818379     0.105938   -0.060694    0.015656  
      1.919114 -1.136237  7.528862    -0.066447   -0.009459    0.010775  
      1.822814 -0.458493  4.843009    -0.186610   -0.021350   -0.005579  
     -2.112116  1.004040 12.234918     0.104559   -0.017792    0.029802  
     -5.835003 -1.318374  7.225100     0.064392   -0.125781   -0.160537  
     -1.660853  5.966816  7.202292     0.034252    0.120031   -0.038051  
      3.427975  1.195837  3.552196    -0.071978    0.164033   -0.271908  
      3.755711  0.867513  6.559133     0.067992    0.208157    0.058951  
      4.567696  3.377866  6.982545    -0.223838    0.029696    0.138035  
     -4.605311 -1.817566  8.162648    -0.044231   -0.088579   -0.030869  
     -1.848110 -0.265023  8.211638    -0.052997    0.047506   -0.070819  
     -1.844040 -0.328702 11.348481    -0.018573   -0.004280   -0.087479  
     -0.640795  5.020253  6.362633    -0.018560    0.031524    0.055273  
     -0.554945  1.953085  6.487406     0.087374    0.003635    0.063647  
     -0.512643  1.977083  3.322417     0.031687   -0.044830    0.076441  
      0.738954 -1.952910  8.228938    -0.111967    0.052194    0.068065  
      0.774010 -1.948614 11.439142    -0.065543   -0.038666   -0.015993  
      0.936684 -5.004455  8.332259     0.073912   -0.041246    0.037667  
      2.129588  0.288450  3.341592    -0.056208    0.046664    0.052614  
      4.983073  1.873104  6.458328     0.148554    0.228425    0.036993  
 
  79 f  =    9.801907 THz    61.587201 2PiTHz  326.956440 cm-1    40.537414 meV
             X         Y         Z           dx          dy          dz
      2.162788  0.275742  6.589245    -0.147551   -0.033143   -0.051251  
     -4.368160  2.206426  9.090759     0.013663   -0.024164   -0.011094  
      0.767787 -1.507404  4.812934     0.055709    0.054570   -0.002766  
     -0.180130 -1.041827  5.124046     0.046745    0.050100    0.020797  
      0.703275 -1.926760  3.799110    -0.004140    0.035246   -0.002848  
      1.076922 -2.291114  5.516334     0.015880    0.011390   -0.011333  
     -1.099424  5.142998  4.815610     0.042280   -0.087200    0.033769  
     -4.198838 -3.355884  7.810850    -0.103129    0.083001    0.076038  
     -3.336793 -0.842611  7.916637     0.078456   -0.007473    0.048472  
     -1.683332  0.123718  9.790440    -0.079259    0.120669   -0.039640  
     -1.721283  1.340114  2.462858     0.156583    0.086365   -0.311789  
     -1.658970  1.067236  7.305861     0.067178    0.074761    0.222176  
     -0.886382  1.809593  4.889787     0.026730   -0.037938   -0.008160  
     -0.794530  3.511478  6.924303    -0.055095   -0.034871    0.176332  
     -0.744559 -1.389991  7.800502     0.008722   -0.096422   -0.121467  
     -0.511081 -1.066991 11.912210    -0.119375   -0.144527   -0.235061  
     -4.574959  1.428014  9.907608     0.000199   -0.007783    0.003834  
      0.767671 -3.511149  7.726107    -0.024499   -0.034843    0.200923  
      0.886889  5.516080  6.582860     0.002111    0.020622    0.083177  
      0.839020  1.151391  2.952119    -0.081843   -0.128936   -0.052387  
      0.905691 -1.866828  9.835407    -0.010133    0.115447   -0.001929  
      0.946537  1.484189  6.784822    -0.045242    0.012259    0.099681  
      1.578046 -4.927882  9.818379    -0.047096    0.010298    0.064683  
      1.919114 -1.136237  7.528862    -0.004118    0.071038    0.124710  
      1.822814 -0.458493  4.843009     0.113331   -0.006814   -0.017603  
     -2.112116  1.004040 12.234918     0.022388    0.099785   -0.078885  
     -5.835003 -1.318374  7.225100     0.138614    0.122710   -0.280386  
     -1.660853  5.966816  7.202292     0.123522   -0.009248    0.025866  
      3.427975  1.195837  3.552196     0.008739   -0.018427    0.092259  
      3.755711  0.867513  6.559133    -0.027059   -0.177241   -0.150575  
      4.567696  3.377866  6.982545    -0.036478   -0.002263    0.104871  
     -4.605311 -1.817566  8.162648    -0.029496    0.178459   -0.018591  
     -1.848110 -0.265023  8.211638     0.133947   -0.080648    0.006763  
     -1.844040 -0.328702 11.348481    -0.078045    0.089617   -0.106137  
     -0.640795  5.020253  6.362633     0.072600   -0.120871    0.078700  
     -0.554945  1.953085  6.487406    -0.060333   -0.006368    0.057452  
     -0.512643  1.977083  3.322417    -0.011894    0.062803   -0.082898  
      0.738954 -1.952910  8.228938     0.023231   -0.029886    0.048942  
      0.774010 -1.948614 11.439142     0.030368   -0.019095   -0.047215  
      0.936684 -5.004455  8.332259     0.028648   -0.084091    0.111840  
      2.129588  0.288450  3.341592     0.026277    0.016984   -0.062016  
      4.983073  1.873104  6.458328    -0.172544   -0.043249    0.025851  
 
  80 f  =    9.686318 THz    60.860930 2PiTHz  323.100783 cm-1    40.059373 meV
             X         Y         Z           dx          dy          dz
      2.162788  0.275742  6.589245     0.008407    0.081451    0.154213  
     -4.368160  2.206426  9.090759    -0.012668    0.002137    0.006569  
      0.767787 -1.507404  4.812934    -0.009769    0.009353    0.003359  
     -0.180130 -1.041827  5.124046    -0.027617   -0.038979   -0.001858  
      0.703275 -1.926760  3.799110     0.018537    0.004675   -0.001505  
      1.076922 -2.291114  5.516334     0.017779    0.011607   -0.000169  
     -1.099424  5.142998  4.815610    -0.099787    0.043389   -0.020015  
     -4.198838 -3.355884  7.810850     0.168446    0.011975   -0.132101  
     -3.336793 -0.842611  7.916637     0.112895   -0.226971    0.317595  
     -1.683332  0.123718  9.790440    -0.112282    0.026067   -0.000072  
     -1.721283  1.340114  2.462858    -0.042817    0.083814    0.134442  
     -1.658970  1.067236  7.305861     0.028642    0.050223    0.048893  
     -0.886382  1.809593  4.889787    -0.126328    0.034675   -0.042059  
     -0.794530  3.511478  6.924303     0.286311    0.027186   -0.267168  
     -0.744559 -1.389991  7.800502    -0.039516   -0.040611   -0.127775  
     -0.511081 -1.066991 11.912210    -0.107546   -0.132429   -0.157494  
     -4.574959  1.428014  9.907608     0.006299   -0.007454    0.001904  
      0.767671 -3.511149  7.726107     0.063641   -0.023648    0.048954  
      0.886889  5.516080  6.582860     0.100173   -0.168327    0.268807  
      0.839020  1.151391  2.952119     0.030423    0.042283    0.103680  
      0.905691 -1.866828  9.835407     0.025149    0.083969   -0.026731  
      0.946537  1.484189  6.784822    -0.017210   -0.007379    0.073447  
      1.578046 -4.927882  9.818379    -0.073640    0.050432    0.041405  
      1.919114 -1.136237  7.528862    -0.113820    0.027567   -0.019113  
      1.822814 -0.458493  4.843009    -0.103197    0.092405    0.038052  
     -2.112116  1.004040 12.234918    -0.109727    0.026700   -0.128145  
     -5.835003 -1.318374  7.225100    -0.074800   -0.006708    0.114508  
     -1.660853  5.966816  7.202292     0.062912    0.074420   -0.108288  
      3.427975  1.195837  3.552196    -0.005496   -0.019485   -0.136886  
      3.755711  0.867513  6.559133     0.048037   -0.063952   -0.141501  
      4.567696  3.377866  6.982545     0.066637    0.019362    0.124627  
     -4.605311 -1.817566  8.162648    -0.030536   -0.095645    0.026017  
     -1.848110 -0.265023  8.211638     0.063874    0.002535    0.006887  
     -1.844040 -0.328702 11.348481    -0.100701   -0.037355   -0.038731  
     -0.640795  5.020253  6.362633     0.127212    0.092851   -0.114202  
     -0.554945  1.953085  6.487406     0.029536   -0.010846   -0.112164  
     -0.512643  1.977083  3.322417     0.070424    0.095914    0.007155  
      0.738954 -1.952910  8.228938    -0.092009   -0.041090   -0.037063  
      0.774010 -1.948614 11.439142    -0.021029   -0.014920   -0.040188  
      0.936684 -5.004455  8.332259    -0.021124   -0.054077    0.022581  
      2.129588  0.288450  3.341592    -0.002521   -0.052217    0.017300  
      4.983073  1.873104  6.458328     0.000535    0.036801    0.099120  
 
  81 f  =    9.370034 THz    58.873662 2PiTHz  312.550704 cm-1    38.751331 meV
             X         Y         Z           dx          dy          dz
      2.162788  0.275742  6.589245    -0.060477   -0.074572    0.125394  
     -4.368160  2.206426  9.090759     0.005458   -0.003433    0.003762  
      0.767787 -1.507404  4.812934     0.016675    0.019403   -0.015166  
     -0.180130 -1.041827  5.124046     0.016382    0.020550   -0.000764  
      0.703275 -1.926760  3.799110    -0.008687    0.011203   -0.007684  
      1.076922 -2.291114  5.516334    -0.009143   -0.007571   -0.017930  
     -1.099424  5.142998  4.815610     0.046507    0.113581    0.012320  
     -4.198838 -3.355884  7.810850     0.064871   -0.012890    0.009366  
     -3.336793 -0.842611  7.916637    -0.088581    0.113483    0.051426  
     -1.683332  0.123718  9.790440     0.057113    0.059488   -0.002438  
     -1.721283  1.340114  2.462858     0.022300   -0.199507    0.080436  
     -1.658970  1.067236  7.305861     0.219320   -0.053756    0.214936  
     -0.886382  1.809593  4.889787     0.032847    0.111560   -0.000337  
     -0.794530  3.511478  6.924303    -0.162150    0.016668   -0.016374  
     -0.744559 -1.389991  7.800502    -0.058875   -0.166559   -0.103423  
     -0.511081 -1.066991 11.912210     0.029717    0.072744   -0.202686  
     -4.574959  1.428014  9.907608     0.002870   -0.008104   -0.001552  
      0.767671 -3.511149  7.726107    -0.167275    0.032236   -0.025994  
      0.886889  5.516080  6.582860     0.060336   -0.035553   -0.081006  
      0.839020  1.151391  2.952119     0.148891    0.173198   -0.085624  
      0.905691 -1.866828  9.835407     0.054465    0.160818   -0.067837  
      0.946537  1.484189  6.784822    -0.042768   -0.067607   -0.067364  
      1.578046 -4.927882  9.818379    -0.064138    0.047437    0.027073  
      1.919114 -1.136237  7.528862     0.244811    0.008825    0.274406  
      1.822814 -0.458493  4.843009     0.054301   -0.024268   -0.012284  
     -2.112116  1.004040 12.234918    -0.066733    0.011239    0.106850  
     -5.835003 -1.318374  7.225100    -0.102374   -0.220557    0.087279  
     -1.660853  5.966816  7.202292    -0.030103   -0.025719   -0.035060  
      3.427975  1.195837  3.552196    -0.034361    0.010843   -0.131471  
      3.755711  0.867513  6.559133    -0.173050    0.205792   -0.081578  
      4.567696  3.377866  6.982545     0.065281   -0.051126   -0.061579  
     -4.605311 -1.817566  8.162648    -0.022954   -0.043834    0.022527  
     -1.848110 -0.265023  8.211638     0.019616   -0.164785    0.071228  
     -1.844040 -0.328702 11.348481    -0.023739    0.140850   -0.008659  
     -0.640795  5.020253  6.362633     0.041681    0.014175   -0.012663  
     -0.554945  1.953085  6.487406    -0.031687    0.023224    0.041029  
     -0.512643  1.977083  3.322417     0.081442   -0.026707   -0.017179  
      0.738954 -1.952910  8.228938     0.027078    0.040468   -0.053154  
      0.774010 -1.948614 11.439142    -0.063992   -0.093130   -0.143346  
      0.936684 -5.004455  8.332259    -0.132586    0.098469    0.058272  
      2.129588  0.288450  3.341592     0.007296   -0.032282   -0.061112  
      4.983073  1.873104  6.458328     0.057658   -0.107208    0.081156  
 
  82 f  =    9.271397 THz    58.253902 2PiTHz  309.260500 cm-1    38.343398 meV
             X         Y         Z           dx          dy          dz
      2.162788  0.275742  6.589245     0.111425    0.042963    0.144470  
     -4.368160  2.206426  9.090759     0.012389   -0.022994   -0.015904  
      0.767787 -1.507404  4.812934     0.029202    0.033533   -0.075758  
     -0.180130 -1.041827  5.124046    -0.016707   -0.034813   -0.060576  
      0.703275 -1.926760  3.799110     0.059042    0.038506   -0.050742  
      1.076922 -2.291114  5.516334     0.035320    0.010081   -0.055142  
     -1.099424  5.142998  4.815610     0.049763    0.042749   -0.004439  
     -4.198838 -3.355884  7.810850    -0.080184   -0.041436    0.000594  
     -3.336793 -0.842611  7.916637    -0.176602    0.342759    0.150125  
     -1.683332  0.123718  9.790440     0.057973    0.043384   -0.014135  
     -1.721283  1.340114  2.462858     0.034258   -0.233262   -0.079832  
     -1.658970  1.067236  7.305861     0.018203    0.107548    0.080097  
     -0.886382  1.809593  4.889787    -0.123668    0.075292   -0.013425  
     -0.794530  3.511478  6.924303    -0.067548    0.025547   -0.022736  
     -0.744559 -1.389991  7.800502    -0.010422   -0.025752    0.068568  
     -0.511081 -1.066991 11.912210     0.051144    0.190576   -0.045495  
     -4.574959  1.428014  9.907608     0.008117   -0.013329   -0.005232  
      0.767671 -3.511149  7.726107     0.300846   -0.028374    0.030594  
      0.886889  5.516080  6.582860     0.010068   -0.074916    0.065552  
      0.839020  1.151391  2.952119    -0.177650   -0.268683   -0.078748  
      0.905691 -1.866828  9.835407    -0.028770    0.044388   -0.001903  
      0.946537  1.484189  6.784822    -0.044830   -0.058684    0.058313  
      1.578046 -4.927882  9.818379     0.079681    0.184690    0.038335  
      1.919114 -1.136237  7.528862     0.110965   -0.116401   -0.097103  
      1.822814 -0.458493  4.843009    -0.087983    0.144533    0.027141  
     -2.112116  1.004040 12.234918    -0.109416    0.009667   -0.129577  
     -5.835003 -1.318374  7.225100    -0.055305   -0.035986    0.047599  
     -1.660853  5.966816  7.202292    -0.143307   -0.039216   -0.074059  
      3.427975  1.195837  3.552196     0.110487   -0.218392    0.030249  
      3.755711  0.867513  6.559133     0.134943   -0.087701    0.031992  
      4.567696  3.377866  6.982545    -0.017001   -0.001094    0.066909  
     -4.605311 -1.817566  8.162648    -0.004835    0.035190   -0.008227  
     -1.848110 -0.265023  8.211638    -0.002417    0.092452   -0.001215  
     -1.844040 -0.328702 11.348481    -0.064680    0.001126   -0.083274  
     -0.640795  5.020253  6.362633    -0.042447    0.026011   -0.007121  
     -0.554945  1.953085  6.487406    -0.016912    0.060077   -0.022756  
     -0.512643  1.977083  3.322417    -0.095410   -0.134964   -0.041751  
      0.738954 -1.952910  8.228938     0.105377   -0.028204   -0.028029  
      0.774010 -1.948614 11.439142    -0.067816    0.032247    0.004364  
      0.936684 -5.004455  8.332259     0.098398   -0.062912    0.062947  
      2.129588  0.288450  3.341592    -0.041171   -0.064843   -0.040494  
      4.983073  1.873104  6.458328     0.088048    0.014548    0.040607  
 
  83 f  =    9.024234 THz    56.700933 2PiTHz  301.016038 cm-1    37.321215 meV
             X         Y         Z           dx          dy          dz
      2.162788  0.275742  6.589245     0.014511   -0.128520   -0.077258  
     -4.368160  2.206426  9.090759     0.015554    0.006505    0.002012  
      0.767787 -1.507404  4.812934    -0.082860   -0.071265    0.145717  
     -0.180130 -1.041827  5.124046    -0.028048   -0.010166    0.077731  
      0.703275 -1.926760  3.799110    -0.065321   -0.098407    0.101686  
      1.076922 -2.291114  5.516334    -0.025633    0.013936    0.120270  
     -1.099424  5.142998  4.815610    -0.072189   -0.068085    0.007247  
     -4.198838 -3.355884  7.810850     0.127087    0.026006   -0.028976  
     -3.336793 -0.842611  7.916637     0.048313   -0.110146    0.003721  
     -1.683332  0.123718  9.790440    -0.030284    0.026162   -0.026296  
     -1.721283  1.340114  2.462858     0.031150    0.047187    0.048558  
     -1.658970  1.067236  7.305861    -0.006091    0.103023    0.207592  
     -0.886382  1.809593  4.889787     0.102858   -0.014302   -0.006485  
     -0.794530  3.511478  6.924303    -0.428572    0.025410   -0.103123  
     -0.744559 -1.389991  7.800502    -0.009444   -0.033787   -0.084052  
     -0.511081 -1.066991 11.912210     0.073145    0.193748   -0.038460  
     -4.574959  1.428014  9.907608    -0.009527    0.012689   -0.000211  
      0.767671 -3.511149  7.726107     0.053258   -0.031927   -0.086389  
      0.886889  5.516080  6.582860    -0.003509    0.045901   -0.052677  
      0.839020  1.151391  2.952119    -0.042746   -0.124148   -0.053117  
      0.905691 -1.866828  9.835407    -0.111951   -0.010960    0.001622  
      0.946537  1.484189  6.784822    -0.048751   -0.067261   -0.093911  
      1.578046 -4.927882  9.818379    -0.045908    0.011724    0.005523  
      1.919114 -1.136237  7.528862    -0.027937   -0.152603   -0.129105  
      1.822814 -0.458493  4.843009    -0.052348   -0.085541   -0.006893  
     -2.112116  1.004040 12.234918     0.195746    0.118841   -0.002750  
     -5.835003 -1.318374  7.225100    -0.110589    0.171069    0.248238  
     -1.660853  5.966816  7.202292     0.087298    0.113187    0.000048  
      3.427975  1.195837  3.552196    -0.008771    0.091476   -0.107646  
      3.755711  0.867513  6.559133     0.118909   -0.243250   -0.076917  
      4.567696  3.377866  6.982545     0.187450    0.027826    0.024816  
     -4.605311 -1.817566  8.162648    -0.016770   -0.015872    0.058556  
     -1.848110 -0.265023  8.211638     0.014841   -0.052316   -0.000878  
     -1.844040 -0.328702 11.348481     0.016287    0.121888   -0.032700  
     -0.640795  5.020253  6.362633    -0.060046    0.054732   -0.006444  
     -0.554945  1.953085  6.487406    -0.106034    0.033162    0.035072  
     -0.512643  1.977083  3.322417     0.108713    0.035700   -0.010737  
      0.738954 -1.952910  8.228938    -0.040826   -0.096416   -0.033579  
      0.774010 -1.948614 11.439142     0.035181    0.111362    0.063639  
      0.936684 -5.004455  8.332259     0.070481    0.001452   -0.037854  
      2.129588  0.288450  3.341592     0.010465    0.021573    0.071198  
      4.983073  1.873104  6.458328     0.023844   -0.070551    0.038824  
 
  84 f  =    8.913827 THz    56.007225 2PiTHz  297.333256 cm-1    36.864609 meV
             X         Y         Z           dx          dy          dz
      2.162788  0.275742  6.589245    -0.106125    0.096716   -0.038632  
     -4.368160  2.206426  9.090759    -0.014759   -0.005805   -0.009011  
      0.767787 -1.507404  4.812934     0.024580    0.035823    0.089685  
     -0.180130 -1.041827  5.124046     0.019694    0.040441    0.036367  
      0.703275 -1.926760  3.799110     0.007109   -0.015541    0.059672  
      1.076922 -2.291114  5.516334     0.014026    0.044067    0.072161  
     -1.099424  5.142998  4.815610    -0.159841   -0.114228   -0.014065  
     -4.198838 -3.355884  7.810850     0.004209    0.032574   -0.022127  
     -3.336793 -0.842611  7.916637    -0.125351    0.086602   -0.006845  
     -1.683332  0.123718  9.790440    -0.066418   -0.213837   -0.007208  
     -1.721283  1.340114  2.462858     0.226151   -0.057963   -0.266117  
     -1.658970  1.067236  7.305861     0.061909   -0.037636   -0.010368  
     -0.886382  1.809593  4.889787    -0.044891   -0.017600   -0.028960  
     -0.794530  3.511478  6.924303     0.135815    0.034069   -0.049405  
     -0.744559 -1.389991  7.800502     0.101755    0.071107   -0.052685  
     -0.511081 -1.066991 11.912210     0.155544    0.260511    0.081905  
     -4.574959  1.428014  9.907608     0.001960   -0.001749   -0.000937  
      0.767671 -3.511149  7.726107    -0.025011   -0.037025    0.179606  
      0.886889  5.516080  6.582860     0.024367    0.051013   -0.000353  
      0.839020  1.151391  2.952119     0.043118    0.034558    0.135783  
      0.905691 -1.866828  9.835407     0.044407   -0.075017    0.025720  
      0.946537  1.484189  6.784822     0.040541    0.159293    0.148884  
      1.578046 -4.927882  9.818379     0.030394   -0.122179    0.047415  
      1.919114 -1.136237  7.528862     0.026379   -0.165876   -0.296374  
      1.822814 -0.458493  4.843009     0.049544    0.018606    0.017219  
     -2.112116  1.004040 12.234918    -0.022439   -0.030920    0.146404  
     -5.835003 -1.318374  7.225100    -0.070306   -0.039586   -0.005704  
     -1.660853  5.966816  7.202292     0.004977   -0.015359   -0.027451  
      3.427975  1.195837  3.552196    -0.122793    0.136273   -0.147781  
      3.755711  0.867513  6.559133    -0.089053    0.088973   -0.230688  
      4.567696  3.377866  6.982545    -0.049692   -0.053401    0.139420  
     -4.605311 -1.817566  8.162648    -0.125952    0.010912   -0.008299  
     -1.848110 -0.265023  8.211638    -0.051079   -0.088563   -0.064242  
     -1.844040 -0.328702 11.348481     0.049936    0.077547    0.095032  
     -0.640795  5.020253  6.362633     0.053857    0.042878   -0.071905  
     -0.554945  1.953085  6.487406     0.021234    0.036222   -0.025071  
     -0.512643  1.977083  3.322417     0.046891    0.033924   -0.039589  
      0.738954 -1.952910  8.228938     0.100222   -0.017683   -0.001374  
      0.774010 -1.948614 11.439142    -0.093086   -0.069249    0.054461  
      0.936684 -5.004455  8.332259    -0.083581   -0.054711    0.154477  
      2.129588  0.288450  3.341592     0.002596   -0.057948   -0.006048  
      4.983073  1.873104  6.458328     0.030909   -0.043635    0.027410  
 
  85 f  =    8.683143 THz    54.557796 2PiTHz  289.638471 cm-1    35.910577 meV
             X         Y         Z           dx          dy          dz
      2.162788  0.275742  6.589245    -0.084454   -0.055982   -0.183390  
     -4.368160  2.206426  9.090759     0.004923    0.034597    0.014479  
      0.767787 -1.507404  4.812934    -0.066097   -0.047240    0.253930  
     -0.180130 -1.041827  5.124046    -0.008781    0.026477    0.129511  
      0.703275 -1.926760  3.799110    -0.087407   -0.138799    0.178530  
      1.076922 -2.291114  5.516334    -0.006519    0.060191    0.208190  
     -1.099424  5.142998  4.815610    -0.029878    0.099914    0.025696  
     -4.198838 -3.355884  7.810850     0.002440   -0.008775    0.108173  
     -3.336793 -0.842611  7.916637    -0.057209    0.025690    0.111450  
     -1.683332  0.123718  9.790440    -0.074281    0.076688    0.032377  
     -1.721283  1.340114  2.462858    -0.020738   -0.025469   -0.041651  
     -1.658970  1.067236  7.305861     0.097054   -0.082887   -0.058055  
     -0.886382  1.809593  4.889787     0.104595    0.069442    0.014446  
     -0.794530  3.511478  6.924303     0.025695    0.044130    0.054953  
     -0.744559 -1.389991  7.800502     0.044955    0.037687    0.111732  
     -0.511081 -1.066991 11.912210    -0.154878   -0.208775    0.076752  
     -4.574959  1.428014  9.907608     0.018985   -0.011016   -0.030403  
      0.767671 -3.511149  7.726107     0.144780    0.029481   -0.114340  
      0.886889  5.516080  6.582860     0.093537   -0.092015    0.095404  
      0.839020  1.151391  2.952119    -0.028109   -0.085187   -0.022909  
      0.905691 -1.866828  9.835407    -0.124656    0.035663   -0.033060  
      0.946537  1.484189  6.784822     0.049995    0.031679   -0.010738  
      1.578046 -4.927882  9.818379    -0.056325   -0.002980   -0.023734  
      1.919114 -1.136237  7.528862     0.125160   -0.120562   -0.169065  
      1.822814 -0.458493  4.843009    -0.017533   -0.095528   -0.049718  
     -2.112116  1.004040 12.234918     0.061899    0.159099   -0.181262  
     -5.835003 -1.318374  7.225100    -0.049011   -0.115380   -0.080817  
     -1.660853  5.966816  7.202292     0.124045    0.156964   -0.134658  
      3.427975  1.195837  3.552196     0.084763   -0.079681    0.115656  
      3.755711  0.867513  6.559133    -0.197225    0.242389    0.142828  
      4.567696  3.377866  6.982545     0.018766   -0.023716    0.037797  
     -4.605311 -1.817566  8.162648    -0.103549   -0.006924    0.026365  
     -1.848110 -0.265023  8.211638    -0.033304    0.001243    0.064700  
     -1.844040 -0.328702 11.348481    -0.009799    0.011527    0.019382  
     -0.640795  5.020253  6.362633     0.105364    0.039514   -0.012048  
     -0.554945  1.953085  6.487406     0.077195    0.064776    0.031300  
     -0.512643  1.977083  3.322417    -0.017133   -0.055115   -0.026464  
      0.738954 -1.952910  8.228938     0.113007    0.028013   -0.072748  
      0.774010 -1.948614 11.439142    -0.142413   -0.092747   -0.042215  
      0.936684 -5.004455  8.332259     0.059517    0.045408   -0.101433  
      2.129588  0.288450  3.341592     0.037250   -0.005547   -0.018277  
      4.983073  1.873104  6.458328    -0.070812    0.007106   -0.015579  
 
  86 f  =    8.646801 THz    54.329454 2PiTHz  288.426238 cm-1    35.760280 meV
             X         Y         Z           dx          dy          dz
      2.162788  0.275742  6.589245    -0.084989   -0.132876   -0.143094  
     -4.368160  2.206426  9.090759     0.014621   -0.000667   -0.006043  
      0.767787 -1.507404  4.812934     0.034975    0.016631    0.042867  
     -0.180130 -1.041827  5.124046     0.044471    0.064462    0.022485  
      0.703275 -1.926760  3.799110     0.002068    0.005482    0.027403  
      1.076922 -2.291114  5.516334    -0.003825    0.014380    0.036882  
     -1.099424  5.142998  4.815610     0.053834    0.062871    0.042778  
     -4.198838 -3.355884  7.810850    -0.034223   -0.063074   -0.064613  
     -3.336793 -0.842611  7.916637     0.122054   -0.076571    0.017363  
     -1.683332  0.123718  9.790440     0.037278    0.078389   -0.020645  
     -1.721283  1.340114  2.462858     0.005589   -0.103237   -0.071976  
     -1.658970  1.067236  7.305861     0.024553    0.189300    0.095091  
     -0.886382  1.809593  4.889787     0.141476    0.014899   -0.021507  
     -0.794530  3.511478  6.924303     0.004386    0.023650    0.068153  
     -0.744559 -1.389991  7.800502    -0.075435   -0.024375    0.013624  
     -0.511081 -1.066991 11.912210     0.037334    0.094366   -0.051845  
     -4.574959  1.428014  9.907608    -0.001494    0.008036   -0.001851  
      0.767671 -3.511149  7.726107     0.200455    0.019476   -0.022392  
      0.886889  5.516080  6.582860    -0.080578   -0.038933   -0.016409  
      0.839020  1.151391  2.952119     0.203266    0.219900    0.076175  
      0.905691 -1.866828  9.835407    -0.050913    0.075117    0.024231  
      0.946537  1.484189  6.784822    -0.000423   -0.066853    0.033119  
      1.578046 -4.927882  9.818379    -0.080053    0.044860    0.015339  
      1.919114 -1.136237  7.528862    -0.170543   -0.108454   -0.204293  
      1.822814 -0.458493  4.843009     0.151056   -0.074746    0.005611  
     -2.112116  1.004040 12.234918    -0.257185   -0.091260   -0.149258  
     -5.835003 -1.318374  7.225100     0.115822   -0.154794    0.024974  
     -1.660853  5.966816  7.202292    -0.202132   -0.123291    0.174916  
      3.427975  1.195837  3.552196     0.007270    0.091076   -0.044773  
      3.755711  0.867513  6.559133    -0.120831    0.046185   -0.062385  
      4.567696  3.377866  6.982545    -0.063298   -0.004104    0.073828  
     -4.605311 -1.817566  8.162648     0.181664   -0.096743    0.084296  
     -1.848110 -0.265023  8.211638     0.072113    0.158167   -0.025260  
     -1.844040 -0.328702 11.348481    -0.083863   -0.104414   -0.114660  
     -0.640795  5.020253  6.362633    -0.171356    0.046824    0.125252  
     -0.554945  1.953085  6.487406     0.088059    0.096896   -0.009780  
     -0.512643  1.977083  3.322417     0.018972   -0.080938   -0.095778  
      0.738954 -1.952910  8.228938    -0.110088   -0.020930    0.029057  
      0.774010 -1.948614 11.439142     0.053129    0.001736    0.070911  
      0.936684 -5.004455  8.332259     0.035873    0.020746   -0.040218  
      2.129588  0.288450  3.341592     0.089000    0.048244    0.085290  
      4.983073  1.873104  6.458328    -0.111878   -0.006346    0.029101  
 
  87 f  =    8.628729 THz    54.215905 2PiTHz  287.823429 cm-1    35.685541 meV
             X         Y         Z           dx          dy          dz
      2.162788  0.275742  6.589245    -0.006124    0.001477    0.030139  
     -4.368160  2.206426  9.090759    -0.009829    0.013772    0.004288  
      0.767787 -1.507404  4.812934    -0.014669   -0.025030   -0.030030  
     -0.180130 -1.041827  5.124046     0.008625    0.009321   -0.002529  
      0.703275 -1.926760  3.799110    -0.033910   -0.001051   -0.018196  
      1.076922 -2.291114  5.516334    -0.034449   -0.033387   -0.025851  
     -1.099424  5.142998  4.815610    -0.304748    0.163051    0.037856  
     -4.198838 -3.355884  7.810850    -0.060546   -0.021523    0.040552  
     -3.336793 -0.842611  7.916637     0.020235   -0.227011    0.011842  
     -1.683332  0.123718  9.790440    -0.146785   -0.183011    0.005510  
     -1.721283  1.340114  2.462858     0.070191   -0.001841   -0.181027  
     -1.658970  1.067236  7.305861    -0.005568    0.142512    0.154299  
     -0.886382  1.809593  4.889787     0.188566    0.238787   -0.044336  
     -0.794530  3.511478  6.924303     0.207625    0.122018    0.060704  
     -0.744559 -1.389991  7.800502    -0.045525   -0.045941    0.003755  
     -0.511081 -1.066991 11.912210     0.130414    0.102677    0.029490  
     -4.574959  1.428014  9.907608    -0.004112    0.006479   -0.002005  
      0.767671 -3.511149  7.726107     0.040049   -0.004490    0.011533  
      0.886889  5.516080  6.582860     0.000897   -0.005628    0.003277  
      0.839020  1.151391  2.952119    -0.036300   -0.163883   -0.244017  
      0.905691 -1.866828  9.835407     0.124899    0.009582    0.030522  
      0.946537  1.484189  6.784822    -0.053137   -0.074117   -0.065183  
      1.578046 -4.927882  9.818379     0.030088    0.016466   -0.036672  
      1.919114 -1.136237  7.528862    -0.072951    0.147967    0.182831  
      1.822814 -0.458493  4.843009     0.051437   -0.095625   -0.036971  
     -2.112116  1.004040 12.234918     0.072029   -0.105249    0.097402  
     -5.835003 -1.318374  7.225100     0.002672    0.007429    0.063752  
     -1.660853  5.966816  7.202292    -0.065496    0.079152   -0.116703  
      3.427975  1.195837  3.552196     0.040499   -0.089936    0.108858  
      3.755711  0.867513  6.559133    -0.012401    0.037363    0.095208  
      4.567696  3.377866  6.982545    -0.079632    0.006866   -0.094951  
     -4.605311 -1.817566  8.162648    -0.119605   -0.082850    0.150758  
     -1.848110 -0.265023  8.211638    -0.080957   -0.044113   -0.042010  
     -1.844040 -0.328702 11.348481     0.065241   -0.094859    0.049631  
     -0.640795  5.020253  6.362633    -0.029111    0.148061   -0.050007  
     -0.554945  1.953085  6.487406     0.004555    0.149815    0.031711  
     -0.512643  1.977083  3.322417     0.069386   -0.089908   -0.165939  
      0.738954 -1.952910  8.228938    -0.049916    0.007778    0.075682  
      0.774010 -1.948614 11.439142     0.082056    0.023344    0.016859  
      0.936684 -5.004455  8.332259     0.038952   -0.043972   -0.028437  
      2.129588  0.288450  3.341592     0.006315   -0.032671   -0.027020  
      4.983073  1.873104  6.458328    -0.015101    0.026635   -0.095928  
 
  88 f  =    8.496689 THz    53.386270 2PiTHz  283.419028 cm-1    35.139465 meV
             X         Y         Z           dx          dy          dz
      2.162788  0.275742  6.589245    -0.056745   -0.157422    0.027826  
     -4.368160  2.206426  9.090759     0.004117   -0.001338   -0.000286  
      0.767787 -1.507404  4.812934    -0.059582   -0.049859    0.057725  
     -0.180130 -1.041827  5.124046    -0.027676   -0.029207    0.043142  
      0.703275 -1.926760  3.799110    -0.040150   -0.028020    0.030578  
      1.076922 -2.291114  5.516334    -0.018207   -0.021736    0.029852  
     -1.099424  5.142998  4.815610    -0.179579   -0.124841   -0.025347  
     -4.198838 -3.355884  7.810850     0.018867   -0.008574   -0.009838  
     -3.336793 -0.842611  7.916637    -0.206560    0.247827   -0.002526  
     -1.683332  0.123718  9.790440    -0.061258   -0.281433   -0.052739  
     -1.721283  1.340114  2.462858    -0.134571   -0.086232    0.131952  
     -1.658970  1.067236  7.305861     0.005047   -0.008326   -0.104144  
     -0.886382  1.809593  4.889787     0.032806   -0.037003   -0.017464  
     -0.794530  3.511478  6.924303    -0.003362    0.006338   -0.069316  
     -0.744559 -1.389991  7.800502    -0.025709    0.030196   -0.012173  
     -0.511081 -1.066991 11.912210     0.115506   -0.006793   -0.045658  
     -4.574959  1.428014  9.907608     0.006777   -0.001384    0.000781  
      0.767671 -3.511149  7.726107    -0.024640    0.110862    0.049807  
      0.886889  5.516080  6.582860    -0.005808   -0.038312    0.035486  
      0.839020  1.151391  2.952119     0.025671    0.053976    0.075337  
      0.905691 -1.866828  9.835407     0.283973    0.151862    0.027626  
      0.946537  1.484189  6.784822     0.032821   -0.031749   -0.009951  
      1.578046 -4.927882  9.818379    -0.167645    0.140455    0.050760  
      1.919114 -1.136237  7.528862     0.081698   -0.019052    0.121575  
      1.822814 -0.458493  4.843009    -0.067943   -0.040908    0.034892  
     -2.112116  1.004040 12.234918     0.046136    0.075919   -0.126781  
     -5.835003 -1.318374  7.225100     0.196244    0.022520   -0.221203  
     -1.660853  5.966816  7.202292     0.069181    0.095719    0.037491  
      3.427975  1.195837  3.552196     0.058935    0.048140   -0.057270  
      3.755711  0.867513  6.559133    -0.007651   -0.198201   -0.014637  
      4.567696  3.377866  6.982545     0.070015   -0.005517    0.106034  
     -4.605311 -1.817566  8.162648    -0.022540   -0.011905   -0.004562  
     -1.848110 -0.265023  8.211638    -0.135987    0.020437   -0.139490  
     -1.844040 -0.328702 11.348481     0.057182   -0.100922    0.004526  
     -0.640795  5.020253  6.362633    -0.057824    0.047665   -0.028950  
     -0.554945  1.953085  6.487406     0.066251    0.014128   -0.064295  
     -0.512643  1.977083  3.322417    -0.059883   -0.027159   -0.026601  
      0.738954 -1.952910  8.228938    -0.014756    0.134190    0.113624  
      0.774010 -1.948614 11.439142     0.193022   -0.035112   -0.013046  
      0.936684 -5.004455  8.332259     0.077587    0.115130   -0.077761  
      2.129588  0.288450  3.341592     0.044930    0.080895    0.112800  
      4.983073  1.873104  6.458328    -0.147966   -0.095838    0.098511  
 
  89 f  =    8.194869 THz    51.489878 2PiTHz  273.351391 cm-1    33.891238 meV
             X         Y         Z           dx          dy          dz
      2.162788  0.275742  6.589245     0.013618    0.005195   -0.098779  
     -4.368160  2.206426  9.090759    -0.014320    0.002124    0.005962  
      0.767787 -1.507404  4.812934     0.050759    0.040863   -0.110797  
     -0.180130 -1.041827  5.124046    -0.007354   -0.035673   -0.071578  
      0.703275 -1.926760  3.799110     0.083041    0.057210   -0.072213  
      1.076922 -2.291114  5.516334     0.047253    0.013885   -0.073523  
     -1.099424  5.142998  4.815610    -0.138326    0.153884   -0.064792  
     -4.198838 -3.355884  7.810850     0.036282   -0.008228   -0.087990  
     -3.336793 -0.842611  7.916637     0.050210   -0.139828   -0.044168  
     -1.683332  0.123718  9.790440    -0.038320   -0.091686    0.067824  
     -1.721283  1.340114  2.462858    -0.004087   -0.007681    0.095412  
     -1.658970  1.067236  7.305861     0.064781   -0.025406    0.175119  
     -0.886382  1.809593  4.889787    -0.046174    0.326846    0.019390  
     -0.794530  3.511478  6.924303    -0.040874   -0.008334   -0.003817  
     -0.744559 -1.389991  7.800502     0.009136   -0.025603    0.161391  
     -0.511081 -1.066991 11.912210    -0.014895    0.045096    0.092301  
     -4.574959  1.428014  9.907608    -0.002632   -0.005284    0.002400  
      0.767671 -3.511149  7.726107    -0.176038    0.038130    0.015139  
      0.886889  5.516080  6.582860    -0.018465   -0.027414   -0.058901  
      0.839020  1.151391  2.952119    -0.009099   -0.093170   -0.049183  
      0.905691 -1.866828  9.835407     0.097430   -0.145724    0.023424  
      0.946537  1.484189  6.784822    -0.030259   -0.042016   -0.088973  
      1.578046 -4.927882  9.818379     0.048285   -0.050640    0.005280  
      1.919114 -1.136237  7.528862    -0.024770   -0.065971   -0.158409  
      1.822814 -0.458493  4.843009    -0.067276    0.159827    0.017263  
     -2.112116  1.004040 12.234918    -0.056321    0.257038   -0.268339  
     -5.835003 -1.318374  7.225100     0.061962   -0.019538   -0.194342  
     -1.660853  5.966816  7.202292     0.145665   -0.227867    0.316538  
      3.427975  1.195837  3.552196     0.066077   -0.000027   -0.050041  
      3.755711  0.867513  6.559133     0.017077    0.014285    0.019471  
      4.567696  3.377866  6.982545    -0.015167   -0.014064    0.087961  
     -4.605311 -1.817566  8.162648    -0.050455   -0.037042   -0.104679  
     -1.848110 -0.265023  8.211638    -0.019212   -0.103354    0.139796  
     -1.844040 -0.328702 11.348481    -0.069066    0.034357    0.093827  
     -0.640795  5.020253  6.362633    -0.037612   -0.059215   -0.100057  
     -0.554945  1.953085  6.487406    -0.055626   -0.012145    0.074626  
     -0.512643  1.977083  3.322417     0.071664    0.020061    0.017861  
      0.738954 -1.952910  8.228938     0.038435    0.021921    0.028182  
      0.774010 -1.948614 11.439142    -0.070652   -0.028821    0.024023  
      0.936684 -5.004455  8.332259     0.036166    0.110357   -0.019282  
      2.129588  0.288450  3.341592     0.092464    0.016300    0.003475  
      4.983073  1.873104  6.458328     0.051287   -0.004651    0.056042  
 
  90 f  =    7.810364 THz    49.073967 2PiTHz  260.525714 cm-1    32.301057 meV
             X         Y         Z           dx          dy          dz
      2.162788  0.275742  6.589245     0.017958    0.157840   -0.252264  
     -4.368160  2.206426  9.090759     0.005726    0.012167   -0.011860  
      0.767787 -1.507404  4.812934     0.022423    0.011254    0.108233  
     -0.180130 -1.041827  5.124046     0.059122    0.107304    0.048351  
      0.703275 -1.926760  3.799110    -0.037993   -0.040573    0.077774  
      1.076922 -2.291114  5.516334    -0.037256    0.021294    0.092073  
     -1.099424  5.142998  4.815610     0.072981    0.206334    0.028898  
     -4.198838 -3.355884  7.810850    -0.114737    0.043787   -0.018929  
     -3.336793 -0.842611  7.916637    -0.024753    0.047283    0.103438  
     -1.683332  0.123718  9.790440     0.292608   -0.146507   -0.016306  
     -1.721283  1.340114  2.462858    -0.070391   -0.029227    0.218926  
     -1.658970  1.067236  7.305861    -0.185420   -0.002306   -0.100683  
     -0.886382  1.809593  4.889787     0.156582    0.049186   -0.002019  
     -0.794530  3.511478  6.924303    -0.079347   -0.010592   -0.035101  
     -0.744559 -1.389991  7.800502     0.008224    0.032218   -0.151563  
     -0.511081 -1.066991 11.912210     0.013217   -0.054960   -0.049768  
     -4.574959  1.428014  9.907608    -0.008949    0.020004   -0.012156  
      0.767671 -3.511149  7.726107    -0.033693    0.034978    0.034351  
      0.886889  5.516080  6.582860     0.015643    0.016717    0.100065  
      0.839020  1.151391  2.952119    -0.019104   -0.136955   -0.017321  
      0.905691 -1.866828  9.835407     0.189051   -0.130188   -0.051798  
      0.946537  1.484189  6.784822    -0.073928    0.001830    0.001781  
      1.578046 -4.927882  9.818379    -0.019831    0.059425    0.080077  
      1.919114 -1.136237  7.528862    -0.097740    0.206999   -0.083085  
      1.822814 -0.458493  4.843009     0.228168   -0.180158   -0.048607  
     -2.112116  1.004040 12.234918    -0.147352    0.010180   -0.016332  
     -5.835003 -1.318374  7.225100    -0.083521    0.047923    0.046673  
     -1.660853  5.966816  7.202292    -0.091447   -0.139010   -0.027975  
      3.427975  1.195837  3.552196    -0.042609   -0.041037    0.062387  
      3.755711  0.867513  6.559133     0.087141   -0.107624   -0.036534  
      4.567696  3.377866  6.982545    -0.053669   -0.026668    0.076781  
     -4.605311 -1.817566  8.162648    -0.079743    0.100198    0.020821  
     -1.848110 -0.265023  8.211638     0.017300   -0.006586   -0.044068  
     -1.844040 -0.328702 11.348481     0.040780    0.012649    0.024128  
     -0.640795  5.020253  6.362633     0.056707   -0.020239    0.007697  
     -0.554945  1.953085  6.487406    -0.109946   -0.016496    0.017457  
     -0.512643  1.977083  3.322417     0.093659    0.013177    0.003035  
      0.738954 -1.952910  8.228938     0.023502    0.115912   -0.088931  
      0.774010 -1.948614 11.439142     0.009983   -0.080943   -0.070873  
      0.936684 -5.004455  8.332259    -0.084848    0.054752    0.109483  
      2.129588  0.288450  3.341592     0.031255   -0.166700   -0.081659  
      4.983073  1.873104  6.458328     0.033148   -0.032134    0.151533  
 
  91 f  =    7.734048 THz    48.594459 2PiTHz  257.980086 cm-1    31.985440 meV
             X         Y         Z           dx          dy          dz
      2.162788  0.275742  6.589245     0.062549   -0.026722   -0.036720  
     -4.368160  2.206426  9.090759    -0.034855    0.015542    0.017316  
      0.767787 -1.507404  4.812934     0.052876    0.037344   -0.000998  
     -0.180130 -1.041827  5.124046     0.022993    0.016602   -0.007923  
      0.703275 -1.926760  3.799110     0.027404   -0.009361    0.011538  
      1.076922 -2.291114  5.516334     0.039614    0.048106    0.025936  
     -1.099424  5.142998  4.815610    -0.025967    0.256487    0.028443  
     -4.198838 -3.355884  7.810850     0.036317   -0.022578    0.176563  
     -3.336793 -0.842611  7.916637     0.107985   -0.195806   -0.001306  
     -1.683332  0.123718  9.790440    -0.084269    0.121413   -0.028933  
     -1.721283  1.340114  2.462858     0.081076   -0.113920   -0.040118  
     -1.658970  1.067236  7.305861    -0.066357   -0.279995   -0.384098  
     -0.886382  1.809593  4.889787    -0.036881    0.225907    0.029142  
     -0.794530  3.511478  6.924303    -0.118683    0.025681    0.067819  
     -0.744559 -1.389991  7.800502    -0.004958   -0.061229    0.027347  
     -0.511081 -1.066991 11.912210     0.051311    0.057957    0.062531  
     -4.574959  1.428014  9.907608     0.022456   -0.021807   -0.005729  
      0.767671 -3.511149  7.726107    -0.170181    0.006469    0.086860  
      0.886889  5.516080  6.582860     0.030978   -0.047289    0.013321  
      0.839020  1.151391  2.952119    -0.050367    0.024032   -0.003877  
      0.905691 -1.866828  9.835407    -0.166859    0.230807    0.045576  
      0.946537  1.484189  6.784822    -0.001666   -0.016667    0.069853  
      1.578046 -4.927882  9.818379    -0.040856    0.178005    0.001929  
      1.919114 -1.136237  7.528862    -0.024443   -0.075389   -0.086731  
      1.822814 -0.458493  4.843009     0.024383    0.069878   -0.057826  
     -2.112116  1.004040 12.234918    -0.008043   -0.036395    0.084520  
     -5.835003 -1.318374  7.225100     0.169184   -0.101093   -0.137268  
     -1.660853  5.966816  7.202292    -0.109555    0.077082   -0.131223  
      3.427975  1.195837  3.552196    -0.018937   -0.033535   -0.071934  
      3.755711  0.867513  6.559133     0.143666   -0.198920   -0.072664  
      4.567696  3.377866  6.982545     0.122006   -0.039188    0.071668  
     -4.605311 -1.817566  8.162648     0.054514   -0.037147    0.088850  
     -1.848110 -0.265023  8.211638     0.028137   -0.081135   -0.047915  
     -1.844040 -0.328702 11.348481     0.027882    0.019467   -0.007551  
     -0.640795  5.020253  6.362633    -0.029216    0.051627    0.025625  
     -0.554945  1.953085  6.487406    -0.009220    0.024340    0.029357  
     -0.512643  1.977083  3.322417    -0.041799   -0.006132    0.059029  
      0.738954 -1.952910  8.228938    -0.026407    0.016981    0.062550  
      0.774010 -1.948614 11.439142     0.048411   -0.009809    0.072289  
      0.936684 -5.004455  8.332259    -0.068382    0.009505    0.021603  
      2.129588  0.288450  3.341592    -0.066534    0.047931   -0.115411  
      4.983073  1.873104  6.458328     0.084770   -0.084711    0.020617  
 
  92 f  =    7.523234 THz    47.269871 2PiTHz  250.948061 cm-1    31.113580 meV
             X         Y         Z           dx          dy          dz
      2.162788  0.275742  6.589245    -0.010756    0.072801   -0.093640  
     -4.368160  2.206426  9.090759    -0.006673    0.054270    0.028097  
      0.767787 -1.507404  4.812934    -0.177158   -0.193706   -0.057517  
     -0.180130 -1.041827  5.124046    -0.104544   -0.130339   -0.029738  
      0.703275 -1.926760  3.799110    -0.069620   -0.075837   -0.038989  
      1.076922 -2.291114  5.516334    -0.083359   -0.110050   -0.045380  
     -1.099424  5.142998  4.815610     0.042529    0.022528   -0.055412  
     -4.198838 -3.355884  7.810850    -0.078729    0.010331   -0.083662  
     -3.336793 -0.842611  7.916637     0.014409   -0.046205   -0.031034  
     -1.683332  0.123718  9.790440    -0.035623    0.084882    0.043647  
     -1.721283  1.340114  2.462858     0.177672   -0.006099   -0.121019  
     -1.658970  1.067236  7.305861    -0.092034   -0.043283    0.039920  
     -0.886382  1.809593  4.889787     0.035586    0.028025    0.048037  
     -0.794530  3.511478  6.924303     0.076546    0.004436   -0.011409  
     -0.744559 -1.389991  7.800502    -0.057391   -0.119641    0.113894  
     -0.511081 -1.066991 11.912210     0.056006    0.082675    0.030709  
     -4.574959  1.428014  9.907608     0.010306    0.004847   -0.018838  
      0.767671 -3.511149  7.726107     0.376657    0.100904   -0.090574  
      0.886889  5.516080  6.582860     0.021270    0.062474    0.004226  
      0.839020  1.151391  2.952119     0.126172    0.127230    0.161029  
      0.905691 -1.866828  9.835407    -0.038566    0.122886   -0.033128  
      0.946537  1.484189  6.784822    -0.092238   -0.089209    0.209866  
      1.578046 -4.927882  9.818379    -0.137384    0.008029   -0.024292  
      1.919114 -1.136237  7.528862     0.013212    0.160310    0.024249  
      1.822814 -0.458493  4.843009    -0.237806   -0.153420   -0.000664  
     -2.112116  1.004040 12.234918    -0.026188    0.031661    0.050217  
     -5.835003 -1.318374  7.225100     0.032467    0.014401   -0.146048  
     -1.660853  5.966816  7.202292    -0.008277   -0.090258    0.013343  
      3.427975  1.195837  3.552196    -0.072427    0.030021   -0.034516  
      3.755711  0.867513  6.559133     0.092742   -0.145309    0.095073  
      4.567696  3.377866  6.982545    -0.016535   -0.022064   -0.093909  
     -4.605311 -1.817566  8.162648    -0.034899    0.015493   -0.119649  
     -1.848110 -0.265023  8.211638    -0.021591   -0.068434    0.100575  
     -1.844040 -0.328702 11.348481     0.039879    0.091980    0.073269  
     -0.640795  5.020253  6.362633     0.070463   -0.006212   -0.073285  
     -0.554945  1.953085  6.487406    -0.073727   -0.057945    0.124426  
     -0.512643  1.977083  3.322417     0.075534    0.041227    0.060504  
      0.738954 -1.952910  8.228938     0.098354    0.117342   -0.038846  
      0.774010 -1.948614 11.439142    -0.019515    0.004626   -0.075479  
      0.936684 -5.004455  8.332259    -0.093472    0.098579   -0.050938  
      2.129588  0.288450  3.341592    -0.024383   -0.162168    0.066426  
      4.983073  1.873104  6.458328     0.060630   -0.087309    0.013592  
 
  93 f  =    7.456933 THz    46.853290 2PiTHz  248.736500 cm-1    30.839382 meV
             X         Y         Z           dx          dy          dz
      2.162788  0.275742  6.589245     0.037803    0.046165   -0.089092  
     -4.368160  2.206426  9.090759    -0.003798    0.021003    0.013094  
      0.767787 -1.507404  4.812934    -0.002138    0.040678    0.207253  
     -0.180130 -1.041827  5.124046    -0.028221   -0.021601    0.086347  
      0.703275 -1.926760  3.799110     0.015485   -0.093748    0.149931  
      1.076922 -2.291114  5.516334     0.085967    0.129301    0.186513  
     -1.099424  5.142998  4.815610     0.082951   -0.080027   -0.039777  
     -4.198838 -3.355884  7.810850     0.115748   -0.037331    0.052919  
     -3.336793 -0.842611  7.916637    -0.004901   -0.008626   -0.283798  
     -1.683332  0.123718  9.790440     0.131528   -0.135323   -0.072950  
     -1.721283  1.340114  2.462858     0.060685   -0.007979   -0.048386  
     -1.658970  1.067236  7.305861    -0.048967    0.106306    0.176817  
     -0.886382  1.809593  4.889787    -0.182118    0.000786    0.046275  
     -0.794530  3.511478  6.924303     0.227822    0.026964    0.089105  
     -0.744559 -1.389991  7.800502    -0.070360   -0.152732   -0.040516  
     -0.511081 -1.066991 11.912210    -0.093048   -0.176478    0.020605  
     -4.574959  1.428014  9.907608    -0.030746    0.016071    0.000585  
      0.767671 -3.511149  7.726107    -0.006878    0.000516    0.005960  
      0.886889  5.516080  6.582860    -0.009013    0.085212   -0.223968  
      0.839020  1.151391  2.952119    -0.004389    0.081954   -0.118343  
      0.905691 -1.866828  9.835407     0.133964    0.138808    0.017662  
      0.946537  1.484189  6.784822    -0.104199   -0.140751   -0.019415  
      1.578046 -4.927882  9.818379    -0.030486    0.260315    0.018790  
      1.919114 -1.136237  7.528862    -0.082165    0.015460   -0.107411  
      1.822814 -0.458493  4.843009    -0.189291    0.218896   -0.030817  
     -2.112116  1.004040 12.234918    -0.025252   -0.076239    0.055768  
     -5.835003 -1.318374  7.225100    -0.054465   -0.042667    0.108681  
     -1.660853  5.966816  7.202292     0.034048   -0.025384    0.021834  
      3.427975  1.195837  3.552196    -0.002508   -0.035658    0.117005  
      3.755711  0.867513  6.559133     0.054405   -0.003359    0.028091  
      4.567696  3.377866  6.982545     0.028375   -0.006812    0.102135  
     -4.605311 -1.817566  8.162648     0.072594   -0.059869   -0.065353  
     -1.848110 -0.265023  8.211638    -0.012770   -0.103037   -0.104737  
     -1.844040 -0.328702 11.348481     0.051529   -0.012949   -0.075227  
     -0.640795  5.020253  6.362633     0.045233   -0.001434   -0.040932  
     -0.554945  1.953085  6.487406    -0.077275   -0.005697    0.074472  
     -0.512643  1.977083  3.322417    -0.025630   -0.010371    0.084500  
      0.738954 -1.952910  8.228938    -0.009879    0.010491    0.023377  
      0.774010 -1.948614 11.439142    -0.001010   -0.041574    0.030732  
      0.936684 -5.004455  8.332259    -0.026253    0.007273    0.030804  
      2.129588  0.288450  3.341592    -0.065549    0.064842   -0.094026  
      4.983073  1.873104  6.458328     0.044176    0.045586    0.034401  
 
  94 f  =    7.221179 THz    45.372006 2PiTHz  240.872608 cm-1    29.864384 meV
             X         Y         Z           dx          dy          dz
      2.162788  0.275742  6.589245    -0.114554    0.040146    0.043540  
     -4.368160  2.206426  9.090759    -0.004456    0.001364    0.007234  
      0.767787 -1.507404  4.812934    -0.019970   -0.051126   -0.228860  
     -0.180130 -1.041827  5.124046    -0.017611   -0.036155   -0.125095  
      0.703275 -1.926760  3.799110     0.030287    0.078947   -0.159663  
      1.076922 -2.291114  5.516334    -0.065866   -0.104736   -0.179845  
     -1.099424  5.142998  4.815610     0.039023    0.101201    0.024269  
     -4.198838 -3.355884  7.810850    -0.031919   -0.007908   -0.001312  
     -3.336793 -0.842611  7.916637    -0.000674   -0.007342   -0.089653  
     -1.683332  0.123718  9.790440     0.082397   -0.025548   -0.021624  
     -1.721283  1.340114  2.462858     0.051861   -0.010284   -0.111389  
     -1.658970  1.067236  7.305861     0.027359    0.030145   -0.025182  
     -0.886382  1.809593  4.889787     0.077636    0.052724    0.006195  
     -0.794530  3.511478  6.924303    -0.081783    0.029338    0.018418  
     -0.744559 -1.389991  7.800502     0.031428    0.065315   -0.085240  
     -0.511081 -1.066991 11.912210    -0.159471   -0.268687    0.083563  
     -4.574959  1.428014  9.907608    -0.008506    0.006690    0.012833  
      0.767671 -3.511149  7.726107    -0.079672    0.027957   -0.021232  
      0.886889  5.516080  6.582860     0.060284   -0.072043   -0.155689  
      0.839020  1.151391  2.952119    -0.032209   -0.187444    0.131549  
      0.905691 -1.866828  9.835407     0.068531    0.246646    0.020285  
      0.946537  1.484189  6.784822     0.070600    0.193956    0.104815  
      1.578046 -4.927882  9.818379    -0.185196    0.237454    0.010090  
      1.919114 -1.136237  7.528862    -0.025578   -0.094785   -0.165305  
      1.822814 -0.458493  4.843009     0.023157   -0.086983    0.054518  
     -2.112116  1.004040 12.234918     0.145628   -0.086720    0.123935  
     -5.835003 -1.318374  7.225100    -0.170974    0.038194    0.235576  
     -1.660853  5.966816  7.202292     0.134273   -0.067783    0.123697  
      3.427975  1.195837  3.552196     0.050139   -0.023412   -0.151762  
      3.755711  0.867513  6.559133    -0.060834    0.003371    0.071512  
      4.567696  3.377866  6.982545    -0.006026   -0.011833    0.068812  
     -4.605311 -1.817566  8.162648    -0.025156    0.011314    0.027886  
     -1.848110 -0.265023  8.211638     0.000450    0.024036   -0.064818  
     -1.844040 -0.328702 11.348481     0.046198   -0.064886   -0.025035  
     -0.640795  5.020253  6.362633     0.060342   -0.004651   -0.004725  
     -0.554945  1.953085  6.487406     0.045834    0.089732    0.022579  
     -0.512643  1.977083  3.322417     0.025857   -0.055063   -0.029869  
      0.738954 -1.952910  8.228938    -0.007245    0.041978   -0.002389  
      0.774010 -1.948614 11.439142    -0.051302   -0.038230    0.049645  
      0.936684 -5.004455  8.332259     0.033277    0.038374   -0.075118  
      2.129588  0.288450  3.341592     0.089004   -0.095750    0.116776  
      4.983073  1.873104  6.458328    -0.086345    0.004511    0.041637  
 
  95 f  =    6.986023 THz    43.894477 2PiTHz  233.028646 cm-1    28.891857 meV
             X         Y         Z           dx          dy          dz
      2.162788  0.275742  6.589245     0.000948    0.062340   -0.082472  
     -4.368160  2.206426  9.090759     0.012885   -0.007459   -0.012148  
      0.767787 -1.507404  4.812934    -0.015143    0.001573    0.104016  
     -0.180130 -1.041827  5.124046    -0.014944   -0.016838    0.056004  
      0.703275 -1.926760  3.799110    -0.019335   -0.054767    0.075503  
      1.076922 -2.291114  5.516334     0.036681    0.044515    0.082960  
     -1.099424  5.142998  4.815610    -0.061891   -0.025038    0.044663  
     -4.198838 -3.355884  7.810850    -0.152686    0.025346    0.035176  
     -3.336793 -0.842611  7.916637     0.007719   -0.061325   -0.013249  
     -1.683332  0.123718  9.790440    -0.145537    0.081917   -0.015731  
     -1.721283  1.340114  2.462858    -0.048312    0.026512    0.102539  
     -1.658970  1.067236  7.305861    -0.014579    0.111966    0.076720  
     -0.886382  1.809593  4.889787    -0.070932    0.020470    0.050684  
     -0.794530  3.511478  6.924303    -0.014753   -0.033639    0.148296  
     -0.744559 -1.389991  7.800502     0.098319    0.222147   -0.087145  
     -0.511081 -1.066991 11.912210     0.102996    0.152924   -0.017542  
     -4.574959  1.428014  9.907608     0.004892   -0.001512   -0.008362  
      0.767671 -3.511149  7.726107     0.015845    0.000640    0.064297  
      0.886889  5.516080  6.582860     0.186361   -0.325485   -0.198132  
      0.839020  1.151391  2.952119     0.096676    0.180493    0.012908  
      0.905691 -1.866828  9.835407    -0.123645   -0.011291   -0.006637  
      0.946537  1.484189  6.784822     0.087491    0.148142   -0.161922  
      1.578046 -4.927882  9.818379    -0.077256   -0.024466    0.040808  
      1.919114 -1.136237  7.528862     0.035950    0.116721    0.076263  
      1.822814 -0.458493  4.843009    -0.091206    0.074949   -0.035746  
     -2.112116  1.004040 12.234918     0.069594   -0.114246    0.044730  
     -5.835003 -1.318374  7.225100    -0.009594    0.034154   -0.025303  
     -1.660853  5.966816  7.202292     0.022474   -0.174902    0.043251  
      3.427975  1.195837  3.552196     0.157532   -0.280908   -0.273405  
      3.755711  0.867513  6.559133     0.039476   -0.080457    0.023080  
      4.567696  3.377866  6.982545    -0.108803    0.017217    0.002752  
     -4.605311 -1.817566  8.162648    -0.085627    0.042997    0.050093  
     -1.848110 -0.265023  8.211638    -0.051654    0.089402   -0.019193  
     -1.844040 -0.328702 11.348481     0.019529   -0.084130   -0.063524  
     -0.640795  5.020253  6.362633     0.092031   -0.150578    0.013991  
     -0.554945  1.953085  6.487406     0.017102    0.029191    0.043773  
     -0.512643  1.977083  3.322417    -0.023708    0.034416    0.086499  
      0.738954 -1.952910  8.228938     0.022935    0.070756   -0.019680  
      0.774010 -1.948614 11.439142    -0.014596    0.017933   -0.007534  
      0.936684 -5.004455  8.332259     0.077163   -0.079622   -0.024030  
      2.129588  0.288450  3.341592    -0.013354   -0.085363   -0.132477  
      4.983073  1.873104  6.458328    -0.044657    0.005967    0.080971  
 
  96 f  =    6.702089 THz    42.110466 2PiTHz  223.557621 cm-1    27.717600 meV
             X         Y         Z           dx          dy          dz
      2.162788  0.275742  6.589245    -0.016087   -0.028001   -0.188366  
     -4.368160  2.206426  9.090759     0.003108    0.012631   -0.009268  
      0.767787 -1.507404  4.812934    -0.075669   -0.098256   -0.089004  
     -0.180130 -1.041827  5.124046    -0.047353   -0.090655   -0.014390  
      0.703275 -1.926760  3.799110    -0.031077    0.001636   -0.063962  
      1.076922 -2.291114  5.516334    -0.010638   -0.077982   -0.087449  
     -1.099424  5.142998  4.815610    -0.050569    0.032993    0.064978  
     -4.198838 -3.355884  7.810850     0.233905    0.015689    0.168387  
     -3.336793 -0.842611  7.916637    -0.074609    0.073980   -0.076056  
     -1.683332  0.123718  9.790440    -0.189854    0.035230   -0.052462  
     -1.721283  1.340114  2.462858    -0.018276   -0.048514    0.143353  
     -1.658970  1.067236  7.305861    -0.038301    0.033915   -0.091432  
     -0.886382  1.809593  4.889787    -0.014128    0.089131   -0.016853  
     -0.794530  3.511478  6.924303     0.132392   -0.022404    0.087558  
     -0.744559 -1.389991  7.800502     0.014530    0.090699   -0.125503  
     -0.511081 -1.066991 11.912210    -0.073374   -0.096913   -0.113098  
     -4.574959  1.428014  9.907608     0.035262   -0.010021   -0.025278  
      0.767671 -3.511149  7.726107     0.235495    0.011882    0.079672  
      0.886889  5.516080  6.582860    -0.090198    0.110603    0.057870  
      0.839020  1.151391  2.952119    -0.072054   -0.156963   -0.131777  
      0.905691 -1.866828  9.835407    -0.179707   -0.011592   -0.029816  
      0.946537  1.484189  6.784822     0.019395   -0.015379   -0.181051  
      1.578046 -4.927882  9.818379     0.104581   -0.087666    0.088897  
      1.919114 -1.136237  7.528862     0.026734    0.084784    0.022403  
      1.822814 -0.458493  4.843009    -0.148180   -0.039467   -0.020406  
     -2.112116  1.004040 12.234918     0.044885   -0.080362    0.160289  
     -5.835003 -1.318374  7.225100     0.040475   -0.046283   -0.029171  
     -1.660853  5.966816  7.202292    -0.016037   -0.162057    0.209875  
      3.427975  1.195837  3.552196    -0.080757    0.132098   -0.007205  
      3.755711  0.867513  6.559133    -0.072949    0.138191   -0.145969  
      4.567696  3.377866  6.982545     0.260964    0.011732    0.136489  
     -4.605311 -1.817566  8.162648     0.004777   -0.002514    0.086812  
     -1.848110 -0.265023  8.211638    -0.080191    0.055061   -0.116534  
     -1.844040 -0.328702 11.348481    -0.067388    0.030481   -0.036262  
     -0.640795  5.020253  6.362633    -0.034216   -0.030136    0.098331  
     -0.554945  1.953085  6.487406     0.026176    0.010706   -0.055216  
     -0.512643  1.977083  3.322417     0.081141   -0.004054    0.012713  
      0.738954 -1.952910  8.228938     0.006159    0.073790   -0.070925  
      0.774010 -1.948614 11.439142     0.020074   -0.015692   -0.027348  
      0.936684 -5.004455  8.332259     0.056787   -0.015423    0.145945  
      2.129588  0.288450  3.341592    -0.023710   -0.013908    0.028673  
      4.983073  1.873104  6.458328     0.080329   -0.013190    0.105782  
 
  97 f  =    6.560767 THz    41.222515 2PiTHz  218.843630 cm-1    27.133140 meV
             X         Y         Z           dx          dy          dz
      2.162788  0.275742  6.589245    -0.045634    0.019939   -0.116298  
     -4.368160  2.206426  9.090759     0.003999   -0.028858   -0.003395  
      0.767787 -1.507404  4.812934    -0.046507   -0.059333   -0.211181  
     -0.180130 -1.041827  5.124046    -0.011757   -0.050273   -0.041840  
      0.703275 -1.926760  3.799110    -0.071110    0.047434   -0.136065  
      1.076922 -2.291114  5.516334    -0.019072   -0.091248   -0.174291  
     -1.099424  5.142998  4.815610    -0.046807   -0.071477    0.018093  
     -4.198838 -3.355884  7.810850     0.161451   -0.002883    0.248814  
     -3.336793 -0.842611  7.916637    -0.019745    0.004921   -0.050128  
     -1.683332  0.123718  9.790440     0.035845   -0.030837   -0.090534  
     -1.721283  1.340114  2.462858     0.095761    0.041757   -0.022528  
     -1.658970  1.067236  7.305861    -0.042869    0.021471    0.023294  
     -0.886382  1.809593  4.889787     0.015375   -0.156330    0.096624  
     -0.794530  3.511478  6.924303    -0.039955    0.024824    0.081804  
     -0.744559 -1.389991  7.800502     0.033873   -0.003050    0.036944  
     -0.511081 -1.066991 11.912210    -0.015080    0.081580   -0.029227  
     -4.574959  1.428014  9.907608     0.005170   -0.000124    0.029203  
      0.767671 -3.511149  7.726107    -0.035089    0.049567    0.037606  
      0.886889  5.516080  6.582860     0.029103   -0.046140   -0.082537  
      0.839020  1.151391  2.952119     0.047255    0.091973    0.000820  
      0.905691 -1.866828  9.835407     0.081215   -0.200780    0.118357  
      0.946537  1.484189  6.784822     0.013980    0.055772    0.083115  
      1.578046 -4.927882  9.818379    -0.052439   -0.080797   -0.033247  
      1.919114 -1.136237  7.528862    -0.049685    0.095203    0.042712  
      1.822814 -0.458493  4.843009    -0.035101   -0.082630   -0.139216  
     -2.112116  1.004040 12.234918    -0.169059    0.147647   -0.314814  
     -5.835003 -1.318374  7.225100    -0.028901    0.003217    0.151963  
     -1.660853  5.966816  7.202292    -0.057691    0.134686   -0.269578  
      3.427975  1.195837  3.552196     0.030853   -0.099055   -0.003697  
      3.755711  0.867513  6.559133    -0.042047    0.091093    0.031986  
      4.567696  3.377866  6.982545     0.139590   -0.012091    0.220650  
     -4.605311 -1.817566  8.162648     0.029773   -0.022170    0.086600  
     -1.848110 -0.265023  8.211638    -0.012857   -0.041741   -0.085277  
     -1.844040 -0.328702 11.348481    -0.035777    0.047282   -0.143631  
     -0.640795  5.020253  6.362633     0.010993   -0.015054   -0.027290  
     -0.554945  1.953085  6.487406    -0.002063    0.019776    0.128786  
     -0.512643  1.977083  3.322417     0.041992   -0.008077    0.156007  
      0.738954 -1.952910  8.228938     0.043391    0.036355    0.135001  
      0.774010 -1.948614 11.439142    -0.004995   -0.021729    0.185626  
      0.936684 -5.004455  8.332259    -0.047899    0.025478   -0.084354  
      2.129588  0.288450  3.341592    -0.007219   -0.004623   -0.155272  
      4.983073  1.873104  6.458328     0.048950    0.010032    0.032422  
 
  98 f  =    6.184088 THz    38.855768 2PiTHz  206.278959 cm-1    25.575320 meV
             X         Y         Z           dx          dy          dz
      2.162788  0.275742  6.589245     0.026785    0.097599   -0.010956  
     -4.368160  2.206426  9.090759    -0.023374    0.048493    0.037101  
      0.767787 -1.507404  4.812934     0.005572   -0.001197   -0.074630  
     -0.180130 -1.041827  5.124046    -0.030419   -0.038765   -0.082500  
      0.703275 -1.926760  3.799110     0.067385   -0.004789   -0.039919  
      1.076922 -2.291114  5.516334     0.009197    0.015026   -0.023284  
     -1.099424  5.142998  4.815610    -0.037786   -0.196856    0.074072  
     -4.198838 -3.355884  7.810850    -0.042693   -0.080266   -0.011192  
     -3.336793 -0.842611  7.916637     0.054401   -0.186491    0.142447  
     -1.683332  0.123718  9.790440     0.023904   -0.077748   -0.025857  
     -1.721283  1.340114  2.462858     0.103529   -0.099446   -0.097987  
     -1.658970  1.067236  7.305861     0.047847   -0.005356    0.000670  
     -0.886382  1.809593  4.889787    -0.053498   -0.090747   -0.029067  
     -0.794530  3.511478  6.924303    -0.021653   -0.012697    0.080034  
     -0.744559 -1.389991  7.800502     0.131075    0.141001   -0.231848  
     -0.511081 -1.066991 11.912210     0.021561    0.046503   -0.089383  
     -4.574959  1.428014  9.907608    -0.009808   -0.000355   -0.009128  
      0.767671 -3.511149  7.726107    -0.078245    0.018435   -0.068101  
      0.886889  5.516080  6.582860    -0.083632    0.148738    0.141900  
      0.839020  1.151391  2.952119     0.072290    0.090058   -0.102131  
      0.905691 -1.866828  9.835407    -0.019434   -0.008987   -0.092757  
      0.946537  1.484189  6.784822     0.114212    0.205687   -0.191574  
      1.578046 -4.927882  9.818379    -0.133242    0.044424    0.050008  
      1.919114 -1.136237  7.528862     0.081138   -0.006255   -0.104919  
      1.822814 -0.458493  4.843009    -0.101442    0.098945    0.000262  
     -2.112116  1.004040 12.234918    -0.053478    0.093937   -0.021361  
     -5.835003 -1.318374  7.225100     0.010721   -0.109390    0.003373  
     -1.660853  5.966816  7.202292    -0.032759    0.040867    0.037024  
      3.427975  1.195837  3.552196    -0.031837    0.040197    0.205982  
      3.755711  0.867513  6.559133     0.105277   -0.136893    0.420494  
      4.567696  3.377866  6.982545    -0.041060   -0.013016   -0.011023  
     -4.605311 -1.817566  8.162648    -0.037271   -0.155554    0.091363  
     -1.848110 -0.265023  8.211638     0.042791   -0.047271   -0.049571  
     -1.844040 -0.328702 11.348481    -0.024911    0.086222    0.013448  
     -0.640795  5.020253  6.362633    -0.036550   -0.004883    0.125945  
     -0.554945  1.953085  6.487406     0.020079    0.022858   -0.054835  
     -0.512643  1.977083  3.322417     0.015086   -0.094134   -0.027675  
      0.738954 -1.952910  8.228938     0.067690    0.051360   -0.157845  
      0.774010 -1.948614 11.439142    -0.006975   -0.030620   -0.105980  
      0.936684 -5.004455  8.332259    -0.074256    0.080050    0.037775  
      2.129588  0.288450  3.341592    -0.009562    0.076242    0.030993  
      4.983073  1.873104  6.458328    -0.004939   -0.059517    0.126499  
 
  99 f  =    5.466439 THz    34.346647 2PiTHz  182.340767 cm-1    22.607364 meV
             X         Y         Z           dx          dy          dz
      2.162788  0.275742  6.589245     0.150620   -0.080125    0.033556  
     -4.368160  2.206426  9.090759     0.099370   -0.238031   -0.147388  
      0.767787 -1.507404  4.812934     0.052941    0.132603    0.038930  
     -0.180130 -1.041827  5.124046     0.073168    0.101808    0.108495  
      0.703275 -1.926760  3.799110    -0.071279    0.110161    0.006813  
      1.076922 -2.291114  5.516334     0.045867    0.026259   -0.033873  
     -1.099424  5.142998  4.815610     0.005758    0.038165    0.011351  
     -4.198838 -3.355884  7.810850    -0.142973    0.003986    0.016988  
     -3.336793 -0.842611  7.916637    -0.064998    0.050137   -0.057485  
     -1.683332  0.123718  9.790440    -0.097843    0.064806    0.017243  
     -1.721283  1.340114  2.462858     0.081495   -0.136051   -0.011434  
     -1.658970  1.067236  7.305861     0.027621    0.109865    0.096090  
     -0.886382  1.809593  4.889787     0.015114   -0.004191    0.066875  
     -0.794530  3.511478  6.924303     0.205462    0.003236    0.032479  
     -0.744559 -1.389991  7.800502    -0.083454    0.065038    0.037636  
     -0.511081 -1.066991 11.912210    -0.039687   -0.079227   -0.037488  
     -4.574959  1.428014  9.907608    -0.015519    0.016206    0.083204  
      0.767671 -3.511149  7.726107    -0.023783    0.052934   -0.031801  
      0.886889  5.516080  6.582860     0.044547   -0.034829   -0.016891  
      0.839020  1.151391  2.952119    -0.107111   -0.082506   -0.006557  
      0.905691 -1.866828  9.835407    -0.028147    0.022791   -0.023528  
      0.946537  1.484189  6.784822     0.068253   -0.109871    0.007470  
      1.578046 -4.927882  9.818379    -0.134783   -0.197486   -0.048216  
      1.919114 -1.136237  7.528862    -0.039703   -0.058714   -0.041890  
      1.822814 -0.458493  4.843009     0.182654    0.038879   -0.032988  
     -2.112116  1.004040 12.234918    -0.088378   -0.010105   -0.016688  
     -5.835003 -1.318374  7.225100    -0.060161    0.105800    0.017592  
     -1.660853  5.966816  7.202292     0.047612   -0.006172   -0.017562  
      3.427975  1.195837  3.552196    -0.185337    0.258928   -0.192160  
      3.755711  0.867513  6.559133     0.117296   -0.111402    0.286852  
      4.567696  3.377866  6.982545     0.228368   -0.041906   -0.032542  
     -4.605311 -1.817566  8.162648    -0.085398    0.054265   -0.011557  
     -1.848110 -0.265023  8.211638    -0.110908    0.104033    0.027445  
     -1.844040 -0.328702 11.348481    -0.013166    0.003465    0.002782  
     -0.640795  5.020253  6.362633     0.073234   -0.008461   -0.008455  
     -0.554945  1.953085  6.487406     0.130082   -0.015085    0.079037  
     -0.512643  1.977083  3.322417    -0.049794   -0.020853    0.071157  
      0.738954 -1.952910  8.228938    -0.108298    0.050825   -0.027012  
      0.774010 -1.948614 11.439142     0.017850   -0.022304   -0.034240  
      0.936684 -5.004455  8.332259    -0.127615    0.054555   -0.095517  
      2.129588  0.288450  3.341592    -0.035709    0.041690   -0.107161  
      4.983073  1.873104  6.458328     0.113050   -0.140949    0.034409  
 
 100 f  =    5.323107 THz    33.446069 2PiTHz  177.559744 cm-1    22.014593 meV
             X         Y         Z           dx          dy          dz
      2.162788  0.275742  6.589245     0.003314   -0.146371   -0.070837  
     -4.368160  2.206426  9.090759     0.057745   -0.243363   -0.159757  
      0.767787 -1.507404  4.812934     0.021567    0.064373   -0.089244  
     -0.180130 -1.041827  5.124046     0.058896    0.022020    0.117075  
      0.703275 -1.926760  3.799110    -0.119139    0.154720   -0.087677  
      1.076922 -2.291114  5.516334     0.064104   -0.058480   -0.166067  
     -1.099424  5.142998  4.815610    -0.040983    0.109232    0.021468  
     -4.198838 -3.355884  7.810850    -0.053427    0.055270    0.029761  
     -3.336793 -0.842611  7.916637     0.001245   -0.061363   -0.031529  
     -1.683332  0.123718  9.790440     0.041409   -0.055946   -0.057651  
     -1.721283  1.340114  2.462858    -0.072043    0.110454    0.078142  
     -1.658970  1.067236  7.305861    -0.030315   -0.124064   -0.100314  
     -0.886382  1.809593  4.889787    -0.083900   -0.009018   -0.041878  
     -0.794530  3.511478  6.924303     0.076114   -0.033321   -0.077589  
     -0.744559 -1.389991  7.800502     0.045531   -0.120085   -0.037971  
     -0.511081 -1.066991 11.912210    -0.027556    0.097412    0.070193  
     -4.574959  1.428014  9.907608    -0.032045    0.015748    0.079468  
      0.767671 -3.511149  7.726107     0.257011   -0.016690    0.038125  
      0.886889  5.516080  6.582860     0.008814    0.050803   -0.031593  
      0.839020  1.151391  2.952119     0.062793    0.138186   -0.002623  
      0.905691 -1.866828  9.835407    -0.058264    0.051539    0.038814  
      0.946537  1.484189  6.784822    -0.083689   -0.200974   -0.115110  
      1.578046 -4.927882  9.818379    -0.031485    0.024000    0.149850  
      1.919114 -1.136237  7.528862     0.085235   -0.087667   -0.015697  
      1.822814 -0.458493  4.843009     0.089880    0.007823   -0.088293  
     -2.112116  1.004040 12.234918     0.087961    0.017722    0.056558  
     -5.835003 -1.318374  7.225100    -0.102439   -0.022581    0.057072  
     -1.660853  5.966816  7.202292     0.062650    0.067684   -0.014451  
      3.427975  1.195837  3.552196     0.076654    0.078534    0.009111  
      3.755711  0.867513  6.559133    -0.026482   -0.049793    0.148939  
      4.567696  3.377866  6.982545    -0.292814    0.036076    0.029582  
     -4.605311 -1.817566  8.162648    -0.086861    0.053542    0.032677  
     -1.848110 -0.265023  8.211638     0.040765   -0.153618   -0.078265  
     -1.844040 -0.328702 11.348481     0.002627    0.074792   -0.029555  
     -0.640795  5.020253  6.362633     0.029657    0.013512   -0.006358  
     -0.554945  1.953085  6.487406    -0.059017   -0.098363   -0.084358  
     -0.512643  1.977083  3.322417    -0.002548    0.072550   -0.004693  
      0.738954 -1.952910  8.228938     0.106838   -0.047322    0.028214  
      0.774010 -1.948614 11.439142    -0.151146    0.032468    0.052357  
      0.936684 -5.004455  8.332259     0.161424    0.009641    0.125699  
      2.129588  0.288450  3.341592     0.093823    0.140334   -0.070781  
      4.983073  1.873104  6.458328    -0.161628    0.064761    0.166694  
 
 101 f  =    5.106306 THz    32.083868 2PiTHz  170.328040 cm-1    21.117976 meV
             X         Y         Z           dx          dy          dz
      2.162788  0.275742  6.589245     0.102453   -0.152781   -0.034545  
     -4.368160  2.206426  9.090759    -0.131934    0.286295    0.208333  
      0.767787 -1.507404  4.812934     0.019081   -0.048423   -0.057642  
     -0.180130 -1.041827  5.124046    -0.014075   -0.004064   -0.130051  
      0.703275 -1.926760  3.799110     0.098780   -0.074165   -0.012493  
      1.076922 -2.291114  5.516334    -0.048889    0.009807    0.032936  
     -1.099424  5.142998  4.815610    -0.012956    0.079842    0.081172  
     -4.198838 -3.355884  7.810850    -0.309385    0.015023    0.032703  
     -3.336793 -0.842611  7.916637    -0.020339   -0.046518   -0.034835  
     -1.683332  0.123718  9.790440     0.042711   -0.047516   -0.097919  
     -1.721283  1.340114  2.462858    -0.114708   -0.034585    0.073650  
     -1.658970  1.067236  7.305861     0.174374   -0.102788   -0.006540  
     -0.886382  1.809593  4.889787     0.015682   -0.028800    0.079547  
     -0.794530  3.511478  6.924303     0.233447   -0.025895    0.053125  
     -0.744559 -1.389991  7.800502    -0.064996   -0.212779   -0.072859  
     -0.511081 -1.066991 11.912210     0.044803    0.151870   -0.041089  
     -4.574959  1.428014  9.907608     0.031205   -0.054137   -0.091250  
      0.767671 -3.511149  7.726107     0.024712   -0.048437   -0.111398  
      0.886889  5.516080  6.582860     0.053147    0.055817   -0.014426  
      0.839020  1.151391  2.952119    -0.077489    0.003190    0.064428  
      0.905691 -1.866828  9.835407    -0.055773   -0.092848   -0.026052  
      0.946537  1.484189  6.784822     0.166316   -0.041253   -0.023892  
      1.578046 -4.927882  9.818379    -0.042251    0.101533   -0.008991  
      1.919114 -1.136237  7.528862    -0.008584   -0.067036    0.015271  
      1.822814 -0.458493  4.843009     0.027837   -0.063635    0.002176  
     -2.112116  1.004040 12.234918    -0.034955    0.050205   -0.068677  
     -5.835003 -1.318374  7.225100    -0.056574    0.195638    0.037718  
     -1.660853  5.966816  7.202292     0.042415   -0.038960    0.084694  
      3.427975  1.195837  3.552196    -0.051259    0.037707   -0.013636  
      3.755711  0.867513  6.559133     0.004186    0.046349   -0.081650  
      4.567696  3.377866  6.982545     0.051092    0.094062    0.070055  
     -4.605311 -1.817566  8.162648    -0.140837    0.092001    0.067757  
     -1.848110 -0.265023  8.211638     0.025765   -0.163685   -0.104476  
     -1.844040 -0.328702 11.348481     0.030948    0.096444   -0.102291  
     -0.640795  5.020253  6.362633     0.092041    0.001054    0.080302  
     -0.554945  1.953085  6.487406     0.218288   -0.058016    0.062568  
     -0.512643  1.977083  3.322417    -0.151489   -0.016331    0.081767  
      0.738954 -1.952910  8.228938    -0.034666   -0.118938   -0.046876  
      0.774010 -1.948614 11.439142     0.008074    0.121305   -0.005143  
      0.936684 -5.004455  8.332259    -0.040066   -0.009774   -0.024527  
      2.129588  0.288450  3.341592    -0.060089    0.013274    0.026921  
      4.983073  1.873104  6.458328    -0.033552    0.115002    0.009698  
 
 102 f  =    4.943313 THz    31.059752 2PiTHz  164.891172 cm-1    20.443891 meV
             X         Y         Z           dx          dy          dz
      2.162788  0.275742  6.589245     0.096665    0.087654   -0.012496  
     -4.368160  2.206426  9.090759     0.116397   -0.238889   -0.182410  
      0.767787 -1.507404  4.812934    -0.075544    0.031323    0.087097  
     -0.180130 -1.041827  5.124046     0.013261    0.051892    0.143254  
      0.703275 -1.926760  3.799110    -0.145132    0.083678    0.021518  
      1.076922 -2.291114  5.516334    -0.034127   -0.047808   -0.028831  
     -1.099424  5.142998  4.815610    -0.078731   -0.122797   -0.107434  
     -4.198838 -3.355884  7.810850    -0.064724   -0.154222   -0.041890  
     -3.336793 -0.842611  7.916637     0.049027   -0.180327   -0.077411  
     -1.683332  0.123718  9.790440    -0.110410    0.045562   -0.025274  
     -1.721283  1.340114  2.462858    -0.104439   -0.047385    0.128743  
     -1.658970  1.067236  7.305861     0.144184   -0.040748    0.056328  
     -0.886382  1.809593  4.889787     0.046756   -0.102230    0.101599  
     -0.794530  3.511478  6.924303     0.004271    0.021751   -0.006226  
     -0.744559 -1.389991  7.800502    -0.002577   -0.032788   -0.010264  
     -0.511081 -1.066991 11.912210    -0.049073    0.080419   -0.052331  
     -4.574959  1.428014  9.907608    -0.019009    0.081243    0.097531  
      0.767671 -3.511149  7.726107    -0.032436    0.025734    0.015841  
      0.886889  5.516080  6.582860    -0.106876    0.098572   -0.106820  
      0.839020  1.151391  2.952119    -0.033722   -0.151994    0.137431  
      0.905691 -1.866828  9.835407    -0.024752    0.109671   -0.028670  
      0.946537  1.484189  6.784822     0.169499    0.173769    0.026330  
      1.578046 -4.927882  9.818379     0.096384    0.198240    0.029039  
      1.919114 -1.136237  7.528862    -0.004239    0.077891   -0.010013  
      1.822814 -0.458493  4.843009     0.068752   -0.115925    0.052528  
     -2.112116  1.004040 12.234918    -0.034467    0.039885    0.035189  
     -5.835003 -1.318374  7.225100     0.047318    0.005015   -0.107887  
     -1.660853  5.966816  7.202292    -0.067442   -0.004536   -0.069560  
      3.427975  1.195837  3.552196     0.042608   -0.086574    0.111016  
      3.755711  0.867513  6.559133     0.053667    0.077112   -0.162999  
      4.567696  3.377866  6.982545    -0.009477    0.095260    0.012805  
     -4.605311 -1.817566  8.162648    -0.009392   -0.173047   -0.131774  
     -1.848110 -0.265023  8.211638    -0.010517   -0.073952   -0.009698  
     -1.844040 -0.328702 11.348481    -0.106708    0.091068   -0.025922  
     -0.640795  5.020253  6.362633    -0.102006   -0.000510   -0.125162  
     -0.554945  1.953085  6.487406     0.140181    0.023993    0.102593  
     -0.512643  1.977083  3.322417    -0.036732   -0.178283    0.121440  
      0.738954 -1.952910  8.228938     0.020198    0.055462   -0.031111  
      0.774010 -1.948614 11.439142    -0.044537    0.122922   -0.051607  
      0.936684 -5.004455  8.332259    -0.004179    0.061582    0.087051  
      2.129588  0.288450  3.341592     0.049419   -0.121490    0.077391  
      4.983073  1.873104  6.458328     0.052111    0.145050    0.018682  
 
 103 f  =    4.846335 THz    30.450420 2PiTHz  161.656328 cm-1    20.042821 meV
             X         Y         Z           dx          dy          dz
      2.162788  0.275742  6.589245     0.144975   -0.077687   -0.067083  
     -4.368160  2.206426  9.090759    -0.128642    0.306509    0.214014  
      0.767787 -1.507404  4.812934     0.070097    0.059143   -0.060054  
     -0.180130 -1.041827  5.124046     0.040739    0.099864   -0.115286  
      0.703275 -1.926760  3.799110     0.075785   -0.031097   -0.006590  
      1.076922 -2.291114  5.516334    -0.045221    0.057191    0.034710  
     -1.099424  5.142998  4.815610    -0.131967   -0.065763   -0.112536  
     -4.198838 -3.355884  7.810850     0.127613    0.029607    0.025727  
     -3.336793 -0.842611  7.916637     0.001952    0.028232   -0.051618  
     -1.683332  0.123718  9.790440    -0.165572   -0.031531    0.077238  
     -1.721283  1.340114  2.462858     0.041204    0.129037    0.043103  
     -1.658970  1.067236  7.305861     0.052147    0.031145    0.121884  
     -0.886382  1.809593  4.889787     0.063975   -0.085682    0.019466  
     -0.794530  3.511478  6.924303    -0.074470   -0.057581   -0.073595  
     -0.744559 -1.389991  7.800502     0.082248    0.073095    0.061558  
     -0.511081 -1.066991 11.912210    -0.137224   -0.096028    0.015417  
     -4.574959  1.428014  9.907608     0.065983   -0.069833   -0.110883  
      0.767671 -3.511149  7.726107     0.083803    0.026173    0.050622  
      0.886889  5.516080  6.582860    -0.154851   -0.087750   -0.038366  
      0.839020  1.151391  2.952119     0.010952   -0.017438   -0.008185  
      0.905691 -1.866828  9.835407     0.049000    0.113747    0.017450  
      0.946537  1.484189  6.784822     0.056053   -0.098348   -0.040091  
      1.578046 -4.927882  9.818379    -0.049360    0.056550    0.061425  
      1.919114 -1.136237  7.528862     0.121884   -0.055785   -0.037448  
      1.822814 -0.458493  4.843009     0.208155   -0.059787   -0.082691  
     -2.112116  1.004040 12.234918    -0.072134   -0.132526    0.137083  
     -5.835003 -1.318374  7.225100    -0.018187    0.021786   -0.051640  
     -1.660853  5.966816  7.202292    -0.119571    0.026659   -0.179482  
      3.427975  1.195837  3.552196    -0.033088    0.062412   -0.060709  
      3.755711  0.867513  6.559133     0.092951   -0.028095    0.126370  
      4.567696  3.377866  6.982545    -0.064868    0.049135    0.019714  
     -4.605311 -1.817566  8.162648     0.000862    0.030001   -0.105070  
     -1.848110 -0.265023  8.211638    -0.000897   -0.000520    0.079731  
     -1.844040 -0.328702 11.348481    -0.205055   -0.121862    0.075438  
     -0.640795  5.020253  6.362633    -0.198339   -0.092527   -0.156113  
     -0.554945  1.953085  6.487406     0.066352   -0.093525    0.029322  
     -0.512643  1.977083  3.322417     0.097435    0.054323    0.050705  
      0.738954 -1.952910  8.228938     0.115182    0.056858    0.026324  
      0.774010 -1.948614 11.439142    -0.075270    0.053085    0.004715  
      0.936684 -5.004455  8.332259    -0.011208    0.024562    0.072486  
      2.129588  0.288450  3.341592     0.041786   -0.015950   -0.134389  
      4.983073  1.873104  6.458328     0.014417    0.081463    0.103479  
 
 104 f  =    4.728063 THz    29.707294 2PiTHz  157.711198 cm-1    19.553688 meV
             X         Y         Z           dx          dy          dz
      2.162788  0.275742  6.589245    -0.071804   -0.019968   -0.092787  
     -4.368160  2.206426  9.090759    -0.123154    0.204643    0.143901  
      0.767787 -1.507404  4.812934     0.022108   -0.048472   -0.012121  
     -0.180130 -1.041827  5.124046     0.015601   -0.053459    0.051509  
      0.703275 -1.926760  3.799110    -0.031923    0.003408   -0.013760  
      1.076922 -2.291114  5.516334     0.049891   -0.037458   -0.035841  
     -1.099424  5.142998  4.815610     0.039536    0.061873   -0.070739  
     -4.198838 -3.355884  7.810850    -0.179168   -0.101854   -0.071530  
     -3.336793 -0.842611  7.916637     0.066005   -0.071130   -0.035525  
     -1.683332  0.123718  9.790440     0.049933    0.187247    0.009575  
     -1.721283  1.340114  2.462858    -0.098003   -0.233422    0.083390  
     -1.658970  1.067236  7.305861     0.053262    0.082996    0.032694  
     -0.886382  1.809593  4.889787    -0.037858   -0.154776   -0.042176  
     -0.794530  3.511478  6.924303     0.058772    0.057143   -0.171848  
     -0.744559 -1.389991  7.800502     0.002829    0.053596    0.113698  
     -0.511081 -1.066991 11.912210    -0.054366   -0.033580    0.078022  
     -4.574959  1.428014  9.907608     0.042282   -0.049160   -0.064562  
      0.767671 -3.511149  7.726107     0.024352    0.052167    0.233986  
      0.886889  5.516080  6.582860     0.046325    0.105195   -0.130552  
      0.839020  1.151391  2.952119    -0.008106   -0.018424   -0.095802  
      0.905691 -1.866828  9.835407     0.011258    0.115263    0.122637  
      0.946537  1.484189  6.784822     0.061294    0.106314   -0.148165  
      1.578046 -4.927882  9.818379     0.106521   -0.181564    0.068893  
      1.919114 -1.136237  7.528862    -0.067577    0.073921    0.044907  
      1.822814 -0.458493  4.843009    -0.027984   -0.012468   -0.054058  
     -2.112116  1.004040 12.234918     0.006873    0.085968    0.007008  
     -5.835003 -1.318374  7.225100    -0.061331   -0.041474    0.070121  
     -1.660853  5.966816  7.202292     0.095346    0.062346   -0.049242  
      3.427975  1.195837  3.552196    -0.012948    0.054226    0.068130  
      3.755711  0.867513  6.559133    -0.006859   -0.171450   -0.085816  
      4.567696  3.377866  6.982545    -0.043654   -0.125145   -0.037711  
     -4.605311 -1.817566  8.162648     0.030347   -0.060070   -0.076917  
     -1.848110 -0.265023  8.211638     0.015153    0.110855    0.040232  
     -1.844040 -0.328702 11.348481     0.064173    0.141389   -0.011332  
     -0.640795  5.020253  6.362633     0.087045    0.106650   -0.128425  
     -0.554945  1.953085  6.487406     0.032112    0.044529   -0.103256  
     -0.512643  1.977083  3.322417    -0.088563   -0.165369   -0.057090  
      0.738954 -1.952910  8.228938    -0.008494    0.100556    0.183218  
      0.774010 -1.948614 11.439142    -0.078592   -0.091847    0.137552  
      0.936684 -5.004455  8.332259     0.031356    0.007105    0.130003  
      2.129588  0.288450  3.341592     0.017389    0.036950   -0.044773  
      4.983073  1.873104  6.458328    -0.026751   -0.212167    0.029081  
 
 105 f  =    4.600474 THz    28.905629 2PiTHz  153.455284 cm-1    19.026022 meV
             X         Y         Z           dx          dy          dz
      2.162788  0.275742  6.589245    -0.090570    0.126494    0.206285  
     -4.368160  2.206426  9.090759    -0.064798    0.068537    0.062101  
      0.767787 -1.507404  4.812934     0.037768    0.064978    0.122375  
     -0.180130 -1.041827  5.124046     0.011982    0.078596   -0.029242  
      0.703275 -1.926760  3.799110     0.074540   -0.032200    0.085004  
      1.076922 -2.291114  5.516334    -0.033701    0.071671    0.126212  
     -1.099424  5.142998  4.815610    -0.002226    0.088524   -0.057901  
     -4.198838 -3.355884  7.810850     0.150189   -0.043141    0.073274  
     -3.336793 -0.842611  7.916637     0.040545   -0.049771   -0.135271  
     -1.683332  0.123718  9.790440     0.001087    0.064044   -0.139658  
     -1.721283  1.340114  2.462858    -0.025776    0.067521    0.041348  
     -1.658970  1.067236  7.305861    -0.019208   -0.065094   -0.129178  
     -0.886382  1.809593  4.889787    -0.050646    0.016194    0.005331  
     -0.794530  3.511478  6.924303    -0.033545    0.047577   -0.059502  
     -0.744559 -1.389991  7.800502     0.000353   -0.123828    0.003604  
     -0.511081 -1.066991 11.912210     0.022221    0.085235   -0.134089  
     -4.574959  1.428014  9.907608     0.004262   -0.011529    0.001394  
      0.767671 -3.511149  7.726107     0.147453   -0.038242    0.093904  
      0.886889  5.516080  6.582860    -0.030691    0.115334   -0.122937  
      0.839020  1.151391  2.952119    -0.088616   -0.193244    0.087751  
      0.905691 -1.866828  9.835407     0.098145    0.028185   -0.002028  
      0.946537  1.484189  6.784822    -0.046933    0.111030    0.057427  
      1.578046 -4.927882  9.818379    -0.130877   -0.302897    0.050697  
      1.919114 -1.136237  7.528862    -0.027569    0.054099    0.065831  
      1.822814 -0.458493  4.843009     0.104411    0.025213    0.124976  
     -2.112116  1.004040 12.234918     0.055987    0.047703   -0.100360  
     -5.835003 -1.318374  7.225100     0.064429   -0.051140   -0.038400  
     -1.660853  5.966816  7.202292    -0.062570   -0.103263    0.062007  
      3.427975  1.195837  3.552196    -0.019065   -0.024303   -0.185847  
      3.755711  0.867513  6.559133    -0.091303    0.086058    0.356108  
      4.567696  3.377866  6.982545    -0.022668    0.054456   -0.054073  
     -4.605311 -1.817566  8.162648     0.082398   -0.050237   -0.048719  
     -1.848110 -0.265023  8.211638     0.034542   -0.069905   -0.152901  
     -1.844040 -0.328702 11.348481     0.017247    0.091573   -0.189120  
     -0.640795  5.020253  6.362633    -0.029305    0.065632   -0.073751  
     -0.554945  1.953085  6.487406    -0.062079    0.062968   -0.027620  
     -0.512643  1.977083  3.322417     0.011678   -0.042372    0.040887  
      0.738954 -1.952910  8.228938     0.040954   -0.050292    0.041348  
      0.774010 -1.948614 11.439142     0.037940    0.058918   -0.033467  
      0.936684 -5.004455  8.332259     0.027512   -0.121792   -0.020338  
      2.129588  0.288450  3.341592    -0.011297   -0.111261    0.068754  
      4.983073  1.873104  6.458328    -0.088627    0.003995    0.114961  
 
 106 f  =    4.577804 THz    28.763189 2PiTHz  152.699094 cm-1    18.932266 meV
             X         Y         Z           dx          dy          dz
      2.162788  0.275742  6.589245    -0.062283    0.077016   -0.067988  
     -4.368160  2.206426  9.090759    -0.053537    0.056712    0.021654  
      0.767787 -1.507404  4.812934     0.101732    0.044127   -0.114585  
     -0.180130 -1.041827  5.124046     0.041288    0.043845   -0.118966  
      0.703275 -1.926760  3.799110     0.096991   -0.001289   -0.050108  
      1.076922 -2.291114  5.516334     0.006217    0.037946   -0.021338  
     -1.099424  5.142998  4.815610     0.035308   -0.120673    0.024871  
     -4.198838 -3.355884  7.810850     0.008603   -0.085312    0.057510  
     -3.336793 -0.842611  7.916637    -0.142857    0.039856    0.037397  
     -1.683332  0.123718  9.790440    -0.111855    0.066089    0.033235  
     -1.721283  1.340114  2.462858    -0.000962   -0.052214    0.037678  
     -1.658970  1.067236  7.305861    -0.136094   -0.002529    0.035210  
     -0.886382  1.809593  4.889787    -0.011349   -0.187329    0.015191  
     -0.794530  3.511478  6.924303    -0.007813   -0.040807   -0.007487  
     -0.744559 -1.389991  7.800502    -0.267930   -0.108502    0.053621  
     -0.511081 -1.066991 11.912210     0.103328    0.100662   -0.033119  
     -4.574959  1.428014  9.907608     0.044472   -0.047708   -0.055745  
      0.767671 -3.511149  7.726107    -0.048738   -0.004567    0.015583  
      0.886889  5.516080  6.582860     0.094064   -0.018086    0.086322  
      0.839020  1.151391  2.952119     0.094253    0.000549   -0.006593  
      0.905691 -1.866828  9.835407    -0.038609    0.090991   -0.084933  
      0.946537  1.484189  6.784822    -0.104085   -0.036037    0.061401  
      1.578046 -4.927882  9.818379     0.057901    0.042938    0.073570  
      1.919114 -1.136237  7.528862    -0.275367    0.023973   -0.184917  
      1.822814 -0.458493  4.843009     0.145018    0.022681   -0.066552  
     -2.112116  1.004040 12.234918     0.179932    0.054236    0.091404  
     -5.835003 -1.318374  7.225100     0.062032   -0.032803   -0.067208  
     -1.660853  5.966816  7.202292     0.117182    0.036180   -0.070565  
      3.427975  1.195837  3.552196     0.154209   -0.040045   -0.008357  
      3.755711  0.867513  6.559133    -0.068841    0.137576    0.098615  
      4.567696  3.377866  6.982545     0.059760    0.071095   -0.015558  
     -4.605311 -1.817566  8.162648    -0.042387   -0.118969    0.015211  
     -1.848110 -0.265023  8.211638    -0.210790    0.011693    0.069337  
     -1.844040 -0.328702 11.348481     0.068887    0.071313    0.063603  
     -0.640795  5.020253  6.362633     0.136663   -0.061205    0.011866  
     -0.554945  1.953085  6.487406    -0.130333   -0.089332    0.034662  
     -0.512643  1.977083  3.322417     0.047741   -0.134860    0.041639  
      0.738954 -1.952910  8.228938    -0.255238    0.022495   -0.097681  
      0.774010 -1.948614 11.439142     0.059649    0.069511   -0.110534  
      0.936684 -5.004455  8.332259     0.155628    0.045664    0.070263  
      2.129588  0.288450  3.341592     0.179332    0.029817   -0.083138  
      4.983073  1.873104  6.458328     0.017213    0.053908    0.083435  
 
 107 f  =    4.206279 THz    26.428830 2PiTHz  140.306361 cm-1    17.395764 meV
             X         Y         Z           dx          dy          dz
      2.162788  0.275742  6.589245    -0.043222    0.012800   -0.052074  
     -4.368160  2.206426  9.090759     0.030846    0.001325   -0.010879  
      0.767787 -1.507404  4.812934    -0.042436    0.004246    0.003887  
     -0.180130 -1.041827  5.124046    -0.009134   -0.019294    0.070599  
      0.703275 -1.926760  3.799110    -0.075809    0.028308   -0.005553  
      1.076922 -2.291114  5.516334     0.027781   -0.013677   -0.036231  
     -1.099424  5.142998  4.815610     0.054520   -0.086153   -0.031593  
     -4.198838 -3.355884  7.810850     0.015181   -0.001970   -0.096456  
     -3.336793 -0.842611  7.916637     0.052690    0.052742    0.130048  
     -1.683332  0.123718  9.790440     0.222794   -0.170429    0.092266  
     -1.721283  1.340114  2.462858    -0.038025   -0.017433   -0.025891  
     -1.658970  1.067236  7.305861     0.135987   -0.065259    0.051715  
     -0.886382  1.809593  4.889787     0.059856   -0.061622   -0.075242  
     -0.794530  3.511478  6.924303    -0.011360   -0.055575   -0.055643  
     -0.744559 -1.389991  7.800502    -0.048963   -0.128372   -0.069981  
     -0.511081 -1.066991 11.912210     0.028293    0.011719    0.297642  
     -4.574959  1.428014  9.907608    -0.163917    0.094521    0.024636  
      0.767671 -3.511149  7.726107     0.033077    0.012679    0.091113  
      0.886889  5.516080  6.582860    -0.020074    0.026588    0.090921  
      0.839020  1.151391  2.952119    -0.042886   -0.045469   -0.206265  
      0.905691 -1.866828  9.835407    -0.191695    0.188903    0.063228  
      0.946537  1.484189  6.784822     0.055862    0.077133   -0.091315  
      1.578046 -4.927882  9.818379    -0.147703   -0.044193    0.014358  
      1.919114 -1.136237  7.528862    -0.071164    0.049342    0.016190  
      1.822814 -0.458493  4.843009    -0.075863    0.038819   -0.068185  
     -2.112116  1.004040 12.234918     0.016471    0.038063   -0.005389  
     -5.835003 -1.318374  7.225100     0.133073    0.131178   -0.063249  
     -1.660853  5.966816  7.202292    -0.104642   -0.132121   -0.058108  
      3.427975  1.195837  3.552196    -0.050057   -0.080235   -0.192645  
      3.755711  0.867513  6.559133    -0.095893    0.150476    0.108068  
      4.567696  3.377866  6.982545     0.178363    0.114271    0.078759  
     -4.605311 -1.817566  8.162648     0.091827    0.007286   -0.036781  
     -1.848110 -0.265023  8.211638     0.128407   -0.065228    0.094262  
     -1.844040 -0.328702 11.348481     0.072468   -0.053802    0.164229  
     -0.640795  5.020253  6.362633     0.011729   -0.070552   -0.023264  
     -0.554945  1.953085  6.487406     0.039741   -0.050579   -0.088501  
     -0.512643  1.977083  3.322417     0.003246   -0.016885   -0.125921  
      0.738954 -1.952910  8.228938    -0.044238    0.020475    0.062581  
      0.774010 -1.948614 11.439142     0.066391    0.170461    0.117538  
      0.936684 -5.004455  8.332259    -0.081092   -0.040562   -0.017116  
      2.129588  0.288450  3.341592    -0.101109   -0.084069   -0.174640  
      4.983073  1.873104  6.458328    -0.061331    0.095145    0.059436  
 
 108 f  =    3.998142 THz    25.121067 2PiTHz  133.363662 cm-1    16.534979 meV
             X         Y         Z           dx          dy          dz
      2.162788  0.275742  6.589245    -0.084858    0.034276   -0.037536  
     -4.368160  2.206426  9.090759    -0.084632   -0.024237    0.057825  
      0.767787 -1.507404  4.812934     0.092666    0.013561   -0.076967  
     -0.180130 -1.041827  5.124046     0.026824   -0.034393   -0.037481  
      0.703275 -1.926760  3.799110     0.061464    0.003772   -0.037500  
      1.076922 -2.291114  5.516334     0.083008    0.020998   -0.038202  
     -1.099424  5.142998  4.815610    -0.023021   -0.081293   -0.018594  
     -4.198838 -3.355884  7.810850     0.019059   -0.062346    0.024247  
     -3.336793 -0.842611  7.916637     0.044587   -0.037735    0.102553  
     -1.683332  0.123718  9.790440     0.108470   -0.002809    0.046726  
     -1.721283  1.340114  2.462858    -0.172106    0.014823    0.166490  
     -1.658970  1.067236  7.305861    -0.001414    0.067487    0.122954  
     -0.886382  1.809593  4.889787     0.084587    0.035136    0.130642  
     -0.794530  3.511478  6.924303     0.048018    0.091274    0.108669  
     -0.744559 -1.389991  7.800502     0.046109    0.020246   -0.027047  
     -0.511081 -1.066991 11.912210     0.033236   -0.094371   -0.018813  
     -4.574959  1.428014  9.907608    -0.114619   -0.007561    0.081775  
      0.767671 -3.511149  7.726107     0.150471   -0.003507   -0.160659  
      0.886889  5.516080  6.582860    -0.073804    0.184188    0.022263  
      0.839020  1.151391  2.952119    -0.139489   -0.044832   -0.061741  
      0.905691 -1.866828  9.835407    -0.005429   -0.192757   -0.049247  
      0.946537  1.484189  6.784822     0.009941    0.061809    0.205708  
      1.578046 -4.927882  9.818379    -0.080980    0.028604    0.005608  
      1.919114 -1.136237  7.528862     0.027861    0.022131   -0.019569  
      1.822814 -0.458493  4.843009    -0.003596    0.131614   -0.075896  
     -2.112116  1.004040 12.234918     0.226238   -0.001912    0.111502  
     -5.835003 -1.318374  7.225100     0.062399   -0.146093   -0.097382  
     -1.660853  5.966816  7.202292    -0.116453    0.062547   -0.109119  
      3.427975  1.195837  3.552196    -0.012623    0.104248   -0.307378  
      3.755711  0.867513  6.559133    -0.038520   -0.090076   -0.157128  
      4.567696  3.377866  6.982545    -0.138611   -0.070260    0.021261  
     -4.605311 -1.817566  8.162648     0.043016   -0.080805   -0.006557  
     -1.848110 -0.265023  8.211638     0.063630    0.005122    0.071595  
     -1.844040 -0.328702 11.348481     0.095072    0.014983    0.059799  
     -0.640795  5.020253  6.362633    -0.040870    0.087315   -0.004117  
     -0.554945  1.953085  6.487406     0.030100    0.100030    0.197094  
     -0.512643  1.977083  3.322417    -0.111317   -0.033941    0.112397  
      0.738954 -1.952910  8.228938     0.059477   -0.047313   -0.086171  
      0.774010 -1.948614 11.439142     0.012138   -0.149911   -0.056740  
      0.936684 -5.004455  8.332259     0.076495    0.026240   -0.080551  
      2.129588  0.288450  3.341592    -0.053175    0.117366   -0.160220  
      4.983073  1.873104  6.458328    -0.107595   -0.053900    0.003663  
 
 109 f  =    3.671123 THz    23.066347 2PiTHz  122.455486 cm-1    15.182538 meV
             X         Y         Z           dx          dy          dz
      2.162788  0.275742  6.589245    -0.008056    0.003593    0.158255  
     -4.368160  2.206426  9.090759    -0.087187    0.051290    0.081630  
      0.767787 -1.507404  4.812934     0.000149    0.087498    0.000965  
     -0.180130 -1.041827  5.124046    -0.002728    0.073743   -0.053014  
      0.703275 -1.926760  3.799110     0.031476    0.012760    0.010691  
      1.076922 -2.291114  5.516334    -0.048972    0.054420    0.034497  
     -1.099424  5.142998  4.815610     0.193685   -0.117916   -0.086553  
     -4.198838 -3.355884  7.810850    -0.059550   -0.042704   -0.293913  
     -3.336793 -0.842611  7.916637     0.002238   -0.053039   -0.224864  
     -1.683332  0.123718  9.790440    -0.103423   -0.112868   -0.065885  
     -1.721283  1.340114  2.462858     0.020377   -0.123774    0.033933  
     -1.658970  1.067236  7.305861    -0.098802    0.037214   -0.084566  
     -0.886382  1.809593  4.889787     0.180760    0.162085   -0.031668  
     -0.794530  3.511478  6.924303    -0.031483    0.021571    0.052890  
     -0.744559 -1.389991  7.800502     0.030945    0.074202   -0.162588  
     -0.511081 -1.066991 11.912210    -0.032392    0.029148    0.085142  
     -4.574959  1.428014  9.907608    -0.054727    0.044057    0.089527  
      0.767671 -3.511149  7.726107     0.044052    0.019558   -0.043807  
      0.886889  5.516080  6.582860     0.048716   -0.068341    0.061085  
      0.839020  1.151391  2.952119     0.065885   -0.006974   -0.035860  
      0.905691 -1.866828  9.835407    -0.355181   -0.197706    0.058719  
      0.946537  1.484189  6.784822    -0.060804   -0.055438    0.160899  
      1.578046 -4.927882  9.818379    -0.009837    0.079429    0.054030  
      1.919114 -1.136237  7.528862     0.051292    0.051472    0.231483  
      1.822814 -0.458493  4.843009     0.059007    0.038860    0.033326  
     -2.112116  1.004040 12.234918    -0.025087    0.014468   -0.027407  
     -5.835003 -1.318374  7.225100    -0.044090    0.016112   -0.050514  
     -1.660853  5.966816  7.202292     0.085242    0.075355   -0.073932  
      3.427975  1.195837  3.552196     0.039652    0.047362    0.061329  
      3.755711  0.867513  6.559133    -0.015513    0.027856    0.046479  
      4.567696  3.377866  6.982545     0.063092   -0.039271    0.214981  
     -4.605311 -1.817566  8.162648     0.022189   -0.068972   -0.202212  
     -1.848110 -0.265023  8.211638    -0.051147   -0.004078   -0.153411  
     -1.844040 -0.328702 11.348481    -0.024017   -0.007121   -0.017188  
     -0.640795  5.020253  6.362633     0.066529   -0.019319   -0.041900  
     -0.554945  1.953085  6.487406    -0.007643    0.045448    0.024802  
     -0.512643  1.977083  3.322417     0.074582   -0.013908   -0.104630  
      0.738954 -1.952910  8.228938    -0.064458    0.000921    0.030891  
      0.774010 -1.948614 11.439142    -0.119107   -0.069070    0.114352  
      0.936684 -5.004455  8.332259     0.052103    0.053220    0.031670  
      2.129588  0.288450  3.341592     0.098630    0.021497    0.008819  
      4.983073  1.873104  6.458328     0.028294   -0.019127    0.100538  
 
 110 f  =    3.549222 THz    22.300418 2PiTHz  118.389294 cm-1    14.678395 meV
             X         Y         Z           dx          dy          dz
      2.162788  0.275742  6.589245    -0.062294   -0.055919   -0.007777  
     -4.368160  2.206426  9.090759     0.010482    0.125338    0.074387  
      0.767787 -1.507404  4.812934    -0.088703   -0.025411   -0.058814  
     -0.180130 -1.041827  5.124046    -0.005932   -0.039701    0.124234  
      0.703275 -1.926760  3.799110    -0.162084    0.118582   -0.075564  
      1.076922 -2.291114  5.516334     0.001158   -0.113799   -0.161926  
     -1.099424  5.142998  4.815610     0.064576    0.145237   -0.086196  
     -4.198838 -3.355884  7.810850     0.008980    0.027117    0.011978  
     -3.336793 -0.842611  7.916637     0.063924    0.051717   -0.108789  
     -1.683332  0.123718  9.790440     0.052597   -0.087076    0.014768  
     -1.721283  1.340114  2.462858    -0.034929   -0.010487    0.130186  
     -1.658970  1.067236  7.305861     0.036850    0.135459    0.151621  
     -0.886382  1.809593  4.889787    -0.080557    0.120329    0.081147  
     -0.794530  3.511478  6.924303    -0.045094    0.116744   -0.004496  
     -0.744559 -1.389991  7.800502     0.007270    0.015848   -0.128397  
     -0.511081 -1.066991 11.912210     0.107308    0.007548   -0.005881  
     -4.574959  1.428014  9.907608    -0.096081    0.009589   -0.072377  
      0.767671 -3.511149  7.726107    -0.092821   -0.146217    0.037021  
      0.886889  5.516080  6.582860     0.076878   -0.105287   -0.021457  
      0.839020  1.151391  2.952119    -0.026405    0.053769    0.132390  
      0.905691 -1.866828  9.835407    -0.049578   -0.028001   -0.108243  
      0.946537  1.484189  6.784822    -0.014692    0.009561   -0.007723  
      1.578046 -4.927882  9.818379     0.026354   -0.126064    0.084776  
      1.919114 -1.136237  7.528862    -0.025638   -0.168068   -0.173568  
      1.822814 -0.458493  4.843009    -0.063777   -0.080041   -0.014891  
     -2.112116  1.004040 12.234918    -0.058316   -0.128201    0.070285  
     -5.835003 -1.318374  7.225100     0.120823    0.020664   -0.194051  
     -1.660853  5.966816  7.202292     0.038450    0.162972   -0.124997  
      3.427975  1.195837  3.552196    -0.018921   -0.075547    0.226318  
      3.755711  0.867513  6.559133    -0.058392    0.019687    0.143792  
      4.567696  3.377866  6.982545     0.077782    0.024996   -0.021254  
     -4.605311 -1.817566  8.162648     0.082688    0.085910   -0.120598  
     -1.848110 -0.265023  8.211638     0.070158    0.034027   -0.015296  
     -1.844040 -0.328702 11.348481     0.071433   -0.097239    0.023238  
     -0.640795  5.020253  6.362633     0.026373    0.119227   -0.096581  
     -0.554945  1.953085  6.487406    -0.009942    0.139837    0.087927  
     -0.512643  1.977083  3.322417    -0.049453    0.075889    0.118563  
      0.738954 -1.952910  8.228938    -0.048949   -0.135067   -0.148201  
      0.774010 -1.948614 11.439142     0.103349    0.001918   -0.129858  
      0.936684 -5.004455  8.332259    -0.022467   -0.155556    0.135672  
      2.129588  0.288450  3.341592    -0.050964    0.004067    0.056707  
      4.983073  1.873104  6.458328    -0.017950   -0.046713    0.113763  
 
 111 f  =    3.474150 THz    21.828726 2PiTHz  115.885160 cm-1    14.367922 meV
             X         Y         Z           dx          dy          dz
      2.162788  0.275742  6.589245    -0.058969   -0.014554   -0.020442  
     -4.368160  2.206426  9.090759    -0.332938   -0.327809   -0.335199  
      0.767787 -1.507404  4.812934     0.106798   -0.198305   -0.052507  
     -0.180130 -1.041827  5.124046    -0.025082   -0.138745   -0.203831  
      0.703275 -1.926760  3.799110     0.213473   -0.231059    0.016128  
      1.076922 -2.291114  5.516334     0.041008    0.026134    0.118918  
     -1.099424  5.142998  4.815610     0.017092    0.087457   -0.051991  
     -4.198838 -3.355884  7.810850    -0.099833    0.041814   -0.069508  
     -3.336793 -0.842611  7.916637     0.043849    0.012073   -0.054936  
     -1.683332  0.123718  9.790440    -0.041762    0.043701    0.024347  
     -1.721283  1.340114  2.462858    -0.037146   -0.035782    0.064457  
     -1.658970  1.067236  7.305861     0.061378    0.017551    0.021618  
     -0.886382  1.809593  4.889787     0.107245   -0.002361   -0.009863  
     -0.794530  3.511478  6.924303    -0.054951    0.034940   -0.067105  
     -0.744559 -1.389991  7.800502     0.014954   -0.009214    0.074921  
     -0.511081 -1.066991 11.912210    -0.008467   -0.021991   -0.046669  
     -4.574959  1.428014  9.907608     0.335375   -0.025262    0.134849  
      0.767671 -3.511149  7.726107    -0.015489   -0.049599    0.028983  
      0.886889  5.516080  6.582860    -0.020508   -0.001286   -0.003558  
      0.839020  1.151391  2.952119     0.024362    0.102243   -0.096725  
      0.905691 -1.866828  9.835407     0.086259   -0.052698    0.006541  
      0.946537  1.484189  6.784822     0.036436    0.062577    0.048798  
      1.578046 -4.927882  9.818379    -0.051055   -0.005688    0.076151  
      1.919114 -1.136237  7.528862    -0.021354   -0.038285   -0.042042  
      1.822814 -0.458493  4.843009    -0.093929   -0.009011   -0.048331  
     -2.112116  1.004040 12.234918    -0.009907   -0.058990    0.103637  
     -5.835003 -1.318374  7.225100     0.009465    0.137099   -0.026422  
     -1.660853  5.966816  7.202292    -0.035839    0.039063   -0.052796  
      3.427975  1.195837  3.552196    -0.028145   -0.037153    0.090778  
      3.755711  0.867513  6.559133    -0.063285    0.054741    0.099561  
      4.567696  3.377866  6.982545     0.090574    0.046663    0.096648  
     -4.605311 -1.817566  8.162648     0.005531    0.087869   -0.069958  
     -1.848110 -0.265023  8.211638     0.039307    0.026155    0.028330  
     -1.844040 -0.328702 11.348481    -0.024852   -0.001260    0.021584  
     -0.640795  5.020253  6.362633    -0.032907    0.053204   -0.060593  
     -0.554945  1.953085  6.487406     0.047789    0.040010   -0.001373  
     -0.512643  1.977083  3.322417    -0.007418    0.045310   -0.039677  
      0.738954 -1.952910  8.228938     0.016864   -0.058376    0.019773  
      0.774010 -1.948614 11.439142     0.050761    0.037936    0.007808  
      0.936684 -5.004455  8.332259    -0.038942   -0.055241    0.092322  
      2.129588  0.288450  3.341592    -0.066722    0.024138   -0.039669  
      4.983073  1.873104  6.458328    -0.043983    0.020068    0.110064  
 
 112 f  =    3.303893 THz    20.758974 2PiTHz  110.206018 cm-1    13.663799 meV
             X         Y         Z           dx          dy          dz
      2.162788  0.275742  6.589245    -0.041400   -0.019911    0.003417  
     -4.368160  2.206426  9.090759     0.321126    0.050778    0.065873  
      0.767787 -1.507404  4.812934    -0.076135    0.046567    0.027823  
     -0.180130 -1.041827  5.124046    -0.012556    0.034782    0.074531  
      0.703275 -1.926760  3.799110    -0.095510    0.054721    0.004629  
      1.076922 -2.291114  5.516334    -0.026511   -0.007773   -0.027121  
     -1.099424  5.142998  4.815610     0.043672    0.047103   -0.039570  
     -4.198838 -3.355884  7.810850    -0.007239   -0.005676   -0.038782  
     -3.336793 -0.842611  7.916637     0.048332   -0.005644   -0.024246  
     -1.683332  0.123718  9.790440    -0.103001    0.213282    0.048059  
     -1.721283  1.340114  2.462858     0.029342   -0.048169   -0.102759  
     -1.658970  1.067236  7.305861     0.047674   -0.033382   -0.057290  
     -0.886382  1.809593  4.889787    -0.057843   -0.036375   -0.081826  
     -0.794530  3.511478  6.924303     0.017058   -0.003865   -0.100637  
     -0.744559 -1.389991  7.800502    -0.008042   -0.006514    0.251345  
     -0.511081 -1.066991 11.912210     0.055103    0.025891   -0.151470  
     -4.574959  1.428014  9.907608     0.048081   -0.060460   -0.117369  
      0.767671 -3.511149  7.726107    -0.050125   -0.037939   -0.173543  
      0.886889  5.516080  6.582860     0.011162    0.044736   -0.006052  
      0.839020  1.151391  2.952119    -0.007246   -0.020954   -0.049974  
      0.905691 -1.866828  9.835407     0.145403   -0.380619    0.030803  
      0.946537  1.484189  6.784822     0.001061    0.024860   -0.123273  
      1.578046 -4.927882  9.818379    -0.207005    0.244759    0.059726  
      1.919114 -1.136237  7.528862    -0.060549    0.008856    0.032367  
      1.822814 -0.458493  4.843009    -0.025355   -0.007351   -0.006744  
     -2.112116  1.004040 12.234918     0.080585   -0.058351    0.219027  
     -5.835003 -1.318374  7.225100     0.045444    0.035209   -0.034183  
     -1.660853  5.966816  7.202292    -0.018497   -0.045240   -0.013809  
      3.427975  1.195837  3.552196    -0.028010   -0.036712   -0.030965  
      3.755711  0.867513  6.559133    -0.042735    0.018295    0.087397  
      4.567696  3.377866  6.982545     0.018487    0.008499    0.311660  
     -4.605311 -1.817566  8.162648     0.051281    0.014198   -0.048180  
     -1.848110 -0.265023  8.211638     0.004721    0.079331    0.088800  
     -1.844040 -0.328702 11.348481     0.010649    0.076100    0.031827  
     -0.640795  5.020253  6.362633     0.028569    0.021861   -0.052826  
     -0.554945  1.953085  6.487406    -0.011701   -0.006001   -0.126971  
     -0.512643  1.977083  3.322417    -0.013381   -0.021239   -0.094632  
      0.738954 -1.952910  8.228938     0.011111   -0.120562    0.043635  
      0.774010 -1.948614 11.439142     0.071088   -0.083218    0.051369  
      0.936684 -5.004455  8.332259    -0.079441    0.037067    0.021995  
      2.129588  0.288450  3.341592    -0.035894   -0.049223   -0.033735  
      4.983073  1.873104  6.458328    -0.094345    0.068170    0.121713  
 
 113 f  =    3.087447 THz    19.399005 2PiTHz  102.986163 cm-1    12.768651 meV
             X         Y         Z           dx          dy          dz
      2.162788  0.275742  6.589245    -0.006089   -0.030359    0.005891  
     -4.368160  2.206426  9.090759     0.337065   -0.019107   -0.060840  
      0.767787 -1.507404  4.812934     0.040721   -0.050997   -0.076983  
     -0.180130 -1.041827  5.124046    -0.046913   -0.001811   -0.276182  
      0.703275 -1.926760  3.799110     0.219747   -0.182450    0.012426  
      1.076922 -2.291114  5.516334    -0.082692    0.085829    0.129345  
     -1.099424  5.142998  4.815610    -0.124312    0.140733   -0.020793  
     -4.198838 -3.355884  7.810850    -0.121622    0.006333    0.077595  
     -3.336793 -0.842611  7.916637     0.021968   -0.051740    0.034356  
     -1.683332  0.123718  9.790440    -0.001097    0.050496   -0.003889  
     -1.721283  1.340114  2.462858     0.025585   -0.090255    0.015672  
     -1.658970  1.067236  7.305861    -0.037792    0.014250   -0.000815  
     -0.886382  1.809593  4.889787     0.026086   -0.134681    0.004296  
     -0.794530  3.511478  6.924303     0.003366    0.004895   -0.122531  
     -0.744559 -1.389991  7.800502     0.049252    0.041491    0.001839  
     -0.511081 -1.066991 11.912210    -0.041732   -0.080109   -0.030398  
     -4.574959  1.428014  9.907608    -0.575801    0.310494    0.007826  
      0.767671 -3.511149  7.726107     0.016126   -0.023598    0.056949  
      0.886889  5.516080  6.582860    -0.038456    0.024192   -0.093364  
      0.839020  1.151391  2.952119     0.074321    0.100746   -0.001407  
      0.905691 -1.866828  9.835407     0.005266   -0.016919    0.002332  
      0.946537  1.484189  6.784822    -0.025204   -0.050127    0.074276  
      1.578046 -4.927882  9.818379     0.066077   -0.051163    0.035841  
      1.919114 -1.136237  7.528862     0.057247   -0.037679    0.009551  
      1.822814 -0.458493  4.843009    -0.010851   -0.000350   -0.008530  
     -2.112116  1.004040 12.234918     0.029268   -0.027746    0.022463  
     -5.835003 -1.318374  7.225100    -0.000231    0.074062   -0.047521  
     -1.660853  5.966816  7.202292     0.002466    0.023477    0.013527  
      3.427975  1.195837  3.552196     0.054573   -0.029331    0.048417  
      3.755711  0.867513  6.559133    -0.021304    0.035367    0.010444  
      4.567696  3.377866  6.982545     0.119678   -0.012641    0.037191  
     -4.605311 -1.817566  8.162648    -0.074484    0.048759    0.005561  
     -1.848110 -0.265023  8.211638     0.011972    0.006620   -0.001619  
     -1.844040 -0.328702 11.348481    -0.009698   -0.012099   -0.023833  
     -0.640795  5.020253  6.362633    -0.061916    0.046042   -0.069064  
     -0.554945  1.953085  6.487406    -0.003486   -0.040528   -0.006671  
     -0.512643  1.977083  3.322417    -0.003729   -0.038953    0.017726  
      0.738954 -1.952910  8.228938     0.042582   -0.009971    0.009294  
      0.774010 -1.948614 11.439142     0.021589   -0.017605   -0.004924  
      0.936684 -5.004455  8.332259     0.064737   -0.036005    0.059220  
      2.129588  0.288450  3.341592     0.030170    0.039985    0.012408  
      4.983073  1.873104  6.458328     0.049099   -0.044873    0.037455  
 
 114 f  =    2.958518 THz    18.588917 2PiTHz   98.685540 cm-1    12.235442 meV
             X         Y         Z           dx          dy          dz
      2.162788  0.275742  6.589245     0.011472   -0.072200   -0.069606  
     -4.368160  2.206426  9.090759    -0.323836    0.071467   -0.298552  
      0.767787 -1.507404  4.812934    -0.265693    0.217483   -0.079850  
     -0.180130 -1.041827  5.124046    -0.111836    0.267196   -0.211847  
      0.703275 -1.926760  3.799110    -0.049198    0.024428   -0.010924  
      1.076922 -2.291114  5.516334    -0.329159    0.133267    0.072514  
     -1.099424  5.142998  4.815610     0.012295   -0.057529    0.010490  
     -4.198838 -3.355884  7.810850     0.070652   -0.032671    0.024885  
     -3.336793 -0.842611  7.916637     0.024590    0.015785    0.084525  
     -1.683332  0.123718  9.790440     0.082365    0.028811    0.037270  
     -1.721283  1.340114  2.462858     0.024740   -0.024482   -0.046762  
     -1.658970  1.067236  7.305861     0.039254    0.013063    0.060432  
     -0.886382  1.809593  4.889787    -0.225071    0.067397    0.002790  
     -0.794530  3.511478  6.924303     0.068434    0.003116    0.046559  
     -0.744559 -1.389991  7.800502     0.008275   -0.015753    0.025248  
     -0.511081 -1.066991 11.912210     0.045211   -0.017901    0.040045  
     -4.574959  1.428014  9.907608     0.044263    0.345320    0.010089  
      0.767671 -3.511149  7.726107     0.029875   -0.000158   -0.025458  
      0.886889  5.516080  6.582860     0.048784   -0.003640   -0.026346  
      0.839020  1.151391  2.952119    -0.044723   -0.066491    0.164775  
      0.905691 -1.866828  9.835407    -0.011994   -0.071343    0.024704  
      0.946537  1.484189  6.784822    -0.006879   -0.044149   -0.222402  
      1.578046 -4.927882  9.818379    -0.011258    0.016685   -0.004138  
      1.919114 -1.136237  7.528862    -0.002219    0.018279    0.048948  
      1.822814 -0.458493  4.843009     0.049967   -0.104395   -0.016881  
     -2.112116  1.004040 12.234918     0.031219   -0.018500    0.034582  
     -5.835003 -1.318374  7.225100     0.057814   -0.069757   -0.013502  
     -1.660853  5.966816  7.202292     0.035018    0.025756   -0.035849  
      3.427975  1.195837  3.552196     0.003902    0.014137   -0.017253  
      3.755711  0.867513  6.559133     0.010609   -0.050607   -0.030239  
      4.567696  3.377866  6.982545    -0.004011   -0.043919    0.040613  
     -4.605311 -1.817566  8.162648     0.064327   -0.046300    0.026329  
     -1.848110 -0.265023  8.211638     0.054036    0.009181    0.062954  
     -1.844040 -0.328702 11.348481     0.074596   -0.002346    0.031963  
     -0.640795  5.020253  6.362633     0.059032   -0.007747    0.010784  
     -0.554945  1.953085  6.487406    -0.036025    0.009525   -0.037973  
     -0.512643  1.977083  3.322417    -0.054518   -0.017780    0.045168  
      0.738954 -1.952910  8.228938     0.010822   -0.020702    0.028553  
      0.774010 -1.948614 11.439142     0.030694   -0.065282    0.038121  
      0.936684 -5.004455  8.332259     0.014728    0.005123   -0.013947  
      2.129588  0.288450  3.341592     0.033262   -0.025642    0.020363  
      4.983073  1.873104  6.458328    -0.004056   -0.039952   -0.011345  
 
 115 f  =    2.772211 THz    17.418316 2PiTHz   92.471010 cm-1    11.464939 meV
             X         Y         Z           dx          dy          dz
      2.162788  0.275742  6.589245     0.020960   -0.045138    0.055524  
     -4.368160  2.206426  9.090759    -0.272410    0.336862   -0.232194  
      0.767787 -1.507404  4.812934     0.168552   -0.129479    0.088019  
     -0.180130 -1.041827  5.124046     0.105552   -0.171273    0.264479  
      0.703275 -1.926760  3.799110    -0.065793    0.078362   -0.003445  
      1.076922 -2.291114  5.516334     0.251039   -0.135458   -0.107753  
     -1.099424  5.142998  4.815610     0.026335   -0.031505    0.021174  
     -4.198838 -3.355884  7.810850    -0.020906   -0.018159   -0.009099  
     -3.336793 -0.842611  7.916637     0.004681   -0.043693   -0.020796  
     -1.683332  0.123718  9.790440    -0.102212    0.056275   -0.011685  
     -1.721283  1.340114  2.462858     0.008958   -0.017863   -0.017904  
     -1.658970  1.067236  7.305861    -0.083581   -0.005203   -0.046633  
     -0.886382  1.809593  4.889787     0.066147   -0.033471   -0.008251  
     -0.794530  3.511478  6.924303     0.041360   -0.041867    0.005868  
     -0.744559 -1.389991  7.800502     0.048087    0.065872    0.054503  
     -0.511081 -1.066991 11.912210    -0.007563    0.006604   -0.086483  
     -4.574959  1.428014  9.907608    -0.055364    0.550904   -0.053196  
      0.767671 -3.511149  7.726107    -0.089638   -0.015091   -0.019000  
      0.886889  5.516080  6.582860    -0.021124    0.034490    0.064008  
      0.839020  1.151391  2.952119     0.024222   -0.013921   -0.031012  
      0.905691 -1.866828  9.835407     0.097551   -0.033466   -0.006216  
      0.946537  1.484189  6.784822    -0.046258   -0.111066    0.100851  
      1.578046 -4.927882  9.818379    -0.040230    0.028871   -0.006605  
      1.919114 -1.136237  7.528862     0.070906   -0.092522   -0.026213  
      1.822814 -0.458493  4.843009     0.029855    0.010989    0.026995  
     -2.112116  1.004040 12.234918     0.048126    0.030993    0.011578  
     -5.835003 -1.318374  7.225100    -0.021006    0.015647    0.047348  
     -1.660853  5.966816  7.202292    -0.047485   -0.079534    0.023576  
      3.427975  1.195837  3.552196     0.024011   -0.085118   -0.042691  
      3.755711  0.867513  6.559133    -0.010369    0.028585    0.027040  
      4.567696  3.377866  6.982545     0.015840    0.011719    0.023039  
     -4.605311 -1.817566  8.162648    -0.006537   -0.023641    0.011351  
     -1.848110 -0.265023  8.211638    -0.030200    0.018183   -0.011111  
     -1.844040 -0.328702 11.348481    -0.029746    0.042495   -0.015672  
     -0.640795  5.020253  6.362633     0.005276   -0.043275    0.037587  
     -0.554945  1.953085  6.487406    -0.010017   -0.067500    0.008107  
     -0.512643  1.977083  3.322417     0.022358   -0.037572   -0.022831  
      0.738954 -1.952910  8.228938     0.041436   -0.025081   -0.003142  
      0.774010 -1.948614 11.439142     0.019029    0.004190   -0.014726  
      0.936684 -5.004455  8.332259    -0.021826   -0.004762   -0.021414  
      2.129588  0.288450  3.341592    -0.006409   -0.062695   -0.001215  
      4.983073  1.873104  6.458328    -0.000982    0.017563    0.007524  
 
 116 f  =    2.569009 THz    16.141561 2PiTHz   85.692925 cm-1    10.624564 meV
             X         Y         Z           dx          dy          dz
      2.162788  0.275742  6.589245     0.001581    0.058160   -0.012853  
     -4.368160  2.206426  9.090759    -0.400794   -0.117580    0.264435  
      0.767787 -1.507404  4.812934    -0.005013    0.050379    0.043143  
     -0.180130 -1.041827  5.124046     0.036667    0.036900    0.124321  
      0.703275 -1.926760  3.799110    -0.096806    0.089837    0.001147  
      1.076922 -2.291114  5.516334     0.027971   -0.026195   -0.048514  
     -1.099424  5.142998  4.815610    -0.106540    0.002269   -0.003999  
     -4.198838 -3.355884  7.810850    -0.164076   -0.018778   -0.032769  
     -3.336793 -0.842611  7.916637     0.061657   -0.110685    0.112012  
     -1.683332  0.123718  9.790440     0.044206    0.055014    0.002453  
     -1.721283  1.340114  2.462858     0.062321   -0.151875   -0.101541  
     -1.658970  1.067236  7.305861    -0.118038   -0.001724   -0.020884  
     -0.886382  1.809593  4.889787    -0.161048   -0.025323   -0.039030  
     -0.794530  3.511478  6.924303    -0.036958   -0.012564   -0.043164  
     -0.744559 -1.389991  7.800502     0.104777    0.072389    0.011810  
     -0.511081 -1.066991 11.912210    -0.009571   -0.089618   -0.064524  
     -4.574959  1.428014  9.907608    -0.194689   -0.220421    0.288263  
      0.767671 -3.511149  7.726107     0.058509    0.013093   -0.060523  
      0.886889  5.516080  6.582860    -0.033529    0.010603   -0.088911  
      0.839020  1.151391  2.952119     0.050468    0.069424    0.099469  
      0.905691 -1.866828  9.835407     0.108575   -0.033744   -0.021319  
      0.946537  1.484189  6.784822    -0.124993   -0.075874   -0.064914  
      1.578046 -4.927882  9.818379     0.035882    0.050839   -0.030996  
      1.919114 -1.136237  7.528862     0.107597    0.016024   -0.012551  
      1.822814 -0.458493  4.843009     0.065380   -0.008543    0.009750  
     -2.112116  1.004040 12.234918     0.053457   -0.041773    0.019314  
     -5.835003 -1.318374  7.225100     0.045872    0.166973   -0.022412  
     -1.660853  5.966816  7.202292    -0.015428   -0.003343    0.024540  
      3.427975  1.195837  3.552196     0.056814   -0.001512   -0.027982  
      3.755711  0.867513  6.559133    -0.052865    0.185391   -0.021338  
      4.567696  3.377866  6.982545     0.262285    0.046275    0.073906  
     -4.605311 -1.817566  8.162648    -0.049924    0.005319    0.021632  
     -1.848110 -0.265023  8.211638     0.039861    0.000247    0.025945  
     -1.844040 -0.328702 11.348481     0.009775   -0.032185   -0.032541  
     -0.640795  5.020253  6.362633    -0.059987   -0.002837   -0.025434  
     -0.554945  1.953085  6.487406    -0.149123   -0.033693   -0.061300  
     -0.512643  1.977083  3.322417    -0.062107   -0.048779   -0.022815  
      0.738954 -1.952910  8.228938     0.129180    0.018492   -0.033569  
      0.774010 -1.948614 11.439142     0.128312    0.051885   -0.024174  
      0.936684 -5.004455  8.332259     0.065188    0.018645   -0.043435  
      2.129588  0.288450  3.341592     0.052213    0.017347    0.024017  
      4.983073  1.873104  6.458328     0.095426    0.041049   -0.030858  
 
 117 f  =    2.414357 THz    15.169852 2PiTHz   80.534277 cm-1     9.984973 meV
             X         Y         Z           dx          dy          dz
      2.162788  0.275742  6.589245     0.051142   -0.024636    0.127638  
     -4.368160  2.206426  9.090759    -0.189766   -0.032210   -0.135226  
      0.767787 -1.507404  4.812934     0.043153   -0.020563    0.064750  
     -0.180130 -1.041827  5.124046     0.026069   -0.024185    0.066459  
      0.703275 -1.926760  3.799110     0.003234    0.017709    0.021421  
      1.076922 -2.291114  5.516334     0.047626   -0.025999    0.004451  
     -1.099424  5.142998  4.815610    -0.213740    0.195504   -0.037215  
     -4.198838 -3.355884  7.810850     0.095209    0.016589    0.245840  
     -3.336793 -0.842611  7.916637    -0.015340    0.067600    0.122408  
     -1.683332  0.123718  9.790440     0.208991    0.014486    0.002325  
     -1.721283  1.340114  2.462858     0.093974    0.062106   -0.084569  
     -1.658970  1.067236  7.305861    -0.041826    0.108976    0.067156  
     -0.886382  1.809593  4.889787     0.037216   -0.252111    0.000358  
     -0.794530  3.511478  6.924303     0.069917    0.010481   -0.209047  
     -0.744559 -1.389991  7.800502    -0.026976    0.074827   -0.162630  
     -0.511081 -1.066991 11.912210    -0.005574    0.003571    0.122643  
     -4.574959  1.428014  9.907608     0.031656   -0.151529   -0.202506  
      0.767671 -3.511149  7.726107    -0.082209    0.009413   -0.092831  
      0.886889  5.516080  6.582860    -0.008689    0.069635   -0.204236  
      0.839020  1.151391  2.952119     0.057986   -0.026428   -0.021069  
      0.905691 -1.866828  9.835407    -0.319696   -0.119784   -0.004382  
      0.946537  1.484189  6.784822     0.008337   -0.041525    0.084014  
      1.578046 -4.927882  9.818379    -0.040295    0.126673   -0.017408  
      1.919114 -1.136237  7.528862     0.014118    0.002114    0.141199  
      1.822814 -0.458493  4.843009     0.028458    0.001482    0.078869  
     -2.112116  1.004040 12.234918    -0.003481    0.017938   -0.001835  
     -5.835003 -1.318374  7.225100     0.080893   -0.090495   -0.194486  
     -1.660853  5.966816  7.202292     0.046438   -0.073811    0.117440  
      3.427975  1.195837  3.552196     0.021193   -0.020140    0.038857  
      3.755711  0.867513  6.559133     0.055955   -0.036491    0.030198  
      4.567696  3.377866  6.982545    -0.035301   -0.023259    0.095495  
     -4.605311 -1.817566  8.162648    -0.025952    0.052654    0.027213  
     -1.848110 -0.265023  8.211638     0.017008    0.079761    0.010993  
     -1.844040 -0.328702 11.348481     0.062222    0.037466   -0.014408  
     -0.640795  5.020253  6.362633    -0.027201    0.069851   -0.126216  
     -0.554945  1.953085  6.487406     0.032473   -0.053636   -0.017224  
     -0.512643  1.977083  3.322417     0.083447   -0.048376    0.036870  
      0.738954 -1.952910  8.228938    -0.123254   -0.003794   -0.039233  
      0.774010 -1.948614 11.439142    -0.080922   -0.055156    0.024765  
      0.936684 -5.004455  8.332259    -0.022500    0.050358   -0.034126  
      2.129588  0.288450  3.341592     0.041426   -0.045549    0.083328  
      4.983073  1.873104  6.458328     0.020881    0.026655    0.003219  
 
 118 f  =    2.297655 THz    14.436589 2PiTHz   76.641507 cm-1     9.502331 meV
             X         Y         Z           dx          dy          dz
      2.162788  0.275742  6.589245    -0.021749   -0.003551    0.056018  
     -4.368160  2.206426  9.090759     0.188745    0.115961   -0.146925  
      0.767787 -1.507404  4.812934    -0.039978    0.070253   -0.003056  
     -0.180130 -1.041827  5.124046    -0.009176    0.041113    0.020420  
      0.703275 -1.926760  3.799110    -0.039296    0.058321   -0.009284  
      1.076922 -2.291114  5.516334    -0.023560    0.013643   -0.024127  
     -1.099424  5.142998  4.815610    -0.222011   -0.248158   -0.004938  
     -4.198838 -3.355884  7.810850    -0.125205    0.026983   -0.186023  
     -3.336793 -0.842611  7.916637    -0.024279   -0.037151    0.246652  
     -1.683332  0.123718  9.790440     0.199920    0.072832   -0.020485  
     -1.721283  1.340114  2.462858     0.012869   -0.108852    0.067516  
     -1.658970  1.067236  7.305861    -0.094773   -0.050310   -0.092430  
     -0.886382  1.809593  4.889787     0.052410    0.195187    0.020084  
     -0.794530  3.511478  6.924303     0.043667    0.022948    0.151933  
     -0.744559 -1.389991  7.800502    -0.007431   -0.022743   -0.021364  
     -0.511081 -1.066991 11.912210    -0.104107   -0.149837    0.011691  
     -4.574959  1.428014  9.907608     0.288367   -0.049464   -0.326278  
      0.767671 -3.511149  7.726107     0.008681   -0.038127    0.067957  
      0.886889  5.516080  6.582860    -0.118590    0.140437   -0.226413  
      0.839020  1.151391  2.952119     0.060858    0.125019    0.055277  
      0.905691 -1.866828  9.835407    -0.017467    0.015186    0.009907  
      0.946537  1.484189  6.784822    -0.068743   -0.064906    0.094138  
      1.578046 -4.927882  9.818379     0.048399   -0.100220    0.033754  
      1.919114 -1.136237  7.528862     0.004275   -0.042693   -0.006017  
      1.822814 -0.458493  4.843009    -0.005719    0.039294    0.010071  
     -2.112116  1.004040 12.234918     0.079002   -0.008940    0.000218  
     -5.835003 -1.318374  7.225100    -0.040088    0.136688    0.005520  
     -1.660853  5.966816  7.202292    -0.089041    0.022842   -0.032640  
      3.427975  1.195837  3.552196     0.078126   -0.085782   -0.016806  
      3.755711  0.867513  6.559133    -0.037512    0.059840    0.044357  
      4.567696  3.377866  6.982545     0.166190   -0.007852    0.029804  
     -4.605311 -1.817566  8.162648    -0.123478   -0.010542    0.019079  
     -1.848110 -0.265023  8.211638     0.016132   -0.010317    0.018581  
     -1.844040 -0.328702 11.348481     0.010523    0.013469   -0.073786  
     -0.640795  5.020253  6.362633    -0.127623   -0.014248   -0.026512  
     -0.554945  1.953085  6.487406    -0.041580    0.035368    0.069842  
     -0.512643  1.977083  3.322417    -0.004715    0.067804   -0.008228  
      0.738954 -1.952910  8.228938    -0.009547   -0.026868    0.010743  
      0.774010 -1.948614 11.439142     0.006067    0.006170    0.015908  
      0.936684 -5.004455  8.332259     0.081317   -0.066705    0.029740  
      2.129588  0.288450  3.341592     0.009884    0.024910    0.003256  
      4.983073  1.873104  6.458328     0.064164   -0.055162    0.052798  
 
 119 f  =    2.152677 THz    13.525667 2PiTHz   71.805567 cm-1     8.902752 meV
             X         Y         Z           dx          dy          dz
      2.162788  0.275742  6.589245    -0.035324   -0.044111    0.006431  
     -4.368160  2.206426  9.090759     0.287523    0.095343    0.166355  
      0.767787 -1.507404  4.812934    -0.073849    0.065331   -0.026713  
     -0.180130 -1.041827  5.124046    -0.036584    0.055516   -0.047146  
      0.703275 -1.926760  3.799110    -0.012839    0.016432   -0.007940  
      1.076922 -2.291114  5.516334    -0.067344    0.034926    0.002829  
     -1.099424  5.142998  4.815610     0.005760    0.172784   -0.011516  
     -4.198838 -3.355884  7.810850    -0.102182   -0.038806    0.115009  
     -3.336793 -0.842611  7.916637     0.053682   -0.100069   -0.070374  
     -1.683332  0.123718  9.790440     0.003807   -0.109845    0.001616  
     -1.721283  1.340114  2.462858    -0.030367   -0.054032   -0.029684  
     -1.658970  1.067236  7.305861    -0.117453    0.091354    0.087347  
     -0.886382  1.809593  4.889787    -0.058238   -0.192786    0.008344  
     -0.794530  3.511478  6.924303     0.017411   -0.004410   -0.146146  
     -0.744559 -1.389991  7.800502     0.087088    0.120015   -0.127191  
     -0.511081 -1.066991 11.912210    -0.005600   -0.024709    0.041750  
     -4.574959  1.428014  9.907608     0.539544    0.218010    0.350502  
      0.767671 -3.511149  7.726107    -0.069092   -0.000729    0.015021  
      0.886889  5.516080  6.582860    -0.042657    0.064702    0.097969  
      0.839020  1.151391  2.952119    -0.002300    0.024373   -0.015311  
      0.905691 -1.866828  9.835407    -0.071665    0.037126   -0.024005  
      0.946537  1.484189  6.784822    -0.101448   -0.119471    0.075637  
      1.578046 -4.927882  9.818379    -0.009552   -0.018711   -0.026392  
      1.919114 -1.136237  7.528862     0.105278   -0.075790   -0.007053  
      1.822814 -0.458493  4.843009    -0.037764    0.025628   -0.004277  
     -2.112116  1.004040 12.234918     0.068115    0.055886   -0.039301  
     -5.835003 -1.318374  7.225100     0.021156    0.008979   -0.056676  
     -1.660853  5.966816  7.202292    -0.087319   -0.061271    0.022434  
      3.427975  1.195837  3.552196     0.031459   -0.072711   -0.078263  
      3.755711  0.867513  6.559133    -0.064203    0.058479   -0.042688  
      4.567696  3.377866  6.982545     0.042626    0.006277   -0.020320  
     -4.605311 -1.817566  8.162648    -0.018502    0.010714   -0.009638  
     -1.848110 -0.265023  8.211638     0.003344   -0.002364   -0.024029  
     -1.844040 -0.328702 11.348481     0.011146   -0.006463    0.036075  
     -0.640795  5.020253  6.362633    -0.024247    0.054772   -0.017586  
     -0.554945  1.953085  6.487406    -0.085752   -0.067057    0.002233  
     -0.512643  1.977083  3.322417    -0.072470   -0.091288    0.025622  
      0.738954 -1.952910  8.228938     0.025652    0.017656   -0.044643  
      0.774010 -1.948614 11.439142    -0.002357    0.012863   -0.025360  
      0.936684 -5.004455  8.332259     0.007367   -0.015128   -0.044757  
      2.129588  0.288450  3.341592    -0.025132   -0.012212   -0.026676  
      4.983073  1.873104  6.458328    -0.018648   -0.005702   -0.039864  
 
 120 f  =    1.809834 THz    11.371525 2PiTHz   60.369580 cm-1     7.484871 meV
             X         Y         Z           dx          dy          dz
      2.162788  0.275742  6.589245    -0.001330    0.078502    0.037582  
     -4.368160  2.206426  9.090759    -0.099859    0.001187   -0.207122  
      0.767787 -1.507404  4.812934    -0.106983    0.150411    0.026484  
     -0.180130 -1.041827  5.124046    -0.032299    0.099388    0.041873  
      0.703275 -1.926760  3.799110    -0.083564    0.102899    0.004022  
      1.076922 -2.291114  5.516334    -0.060115    0.049500   -0.011520  
     -1.099424  5.142998  4.815610     0.155032    0.220558    0.026974  
     -4.198838 -3.355884  7.810850    -0.143054    0.003123    0.078295  
     -3.336793 -0.842611  7.916637     0.032501   -0.063991   -0.232644  
     -1.683332  0.123718  9.790440    -0.167778   -0.188424    0.014403  
     -1.721283  1.340114  2.462858     0.037826   -0.081471   -0.007989  
     -1.658970  1.067236  7.305861     0.059597    0.002294    0.096478  
     -0.886382  1.809593  4.889787     0.003720   -0.144103    0.026178  
     -0.794530  3.511478  6.924303    -0.093429    0.006921   -0.088052  
     -0.744559 -1.389991  7.800502     0.033720   -0.032307    0.012522  
     -0.511081 -1.066991 11.912210    -0.042820   -0.104250   -0.008586  
     -4.574959  1.428014  9.907608    -0.055037   -0.178602   -0.397591  
      0.767671 -3.511149  7.726107     0.056960    0.000177    0.005980  
      0.886889  5.516080  6.582860    -0.092242    0.063801    0.332690  
      0.839020  1.151391  2.952119     0.081502    0.147412    0.003025  
      0.905691 -1.866828  9.835407     0.056643   -0.008991    0.013880  
      0.946537  1.484189  6.784822     0.030989    0.096507    0.047606  
      1.578046 -4.927882  9.818379     0.049598   -0.037908   -0.014857  
      1.919114 -1.136237  7.528862     0.006073    0.043717    0.005810  
      1.822814 -0.458493  4.843009    -0.047265    0.102989    0.025726  
     -2.112116  1.004040 12.234918     0.158147    0.062443   -0.034475  
     -5.835003 -1.318374  7.225100    -0.056317    0.051016    0.062971  
     -1.660853  5.966816  7.202292    -0.164401   -0.034467    0.037449  
      3.427975  1.195837  3.552196     0.112068   -0.092065   -0.104974  
      3.755711  0.867513  6.559133     0.018080    0.003478   -0.034468  
      4.567696  3.377866  6.982545     0.084193   -0.037805    0.000559  
     -4.605311 -1.817566  8.162648    -0.010405    0.064138   -0.006771  
     -1.848110 -0.265023  8.211638    -0.013323   -0.088047   -0.029905  
     -1.844040 -0.328702 11.348481    -0.044242   -0.061377    0.080740  
     -0.640795  5.020253  6.362633    -0.065975    0.072535    0.087175  
     -0.554945  1.953085  6.487406     0.002140   -0.003446    0.027520  
     -0.512643  1.977083  3.322417    -0.020338   -0.028302    0.041166  
      0.738954 -1.952910  8.228938     0.054666   -0.000502    0.017171  
      0.774010 -1.948614 11.439142     0.014426   -0.036018    0.014897  
      0.936684 -5.004455  8.332259     0.111328   -0.018153   -0.042733  
      2.129588  0.288450  3.341592     0.008243    0.043593    0.001403  
      4.983073  1.873104  6.458328     0.071509   -0.051779   -0.020061  
 
 121 f  =    1.653725 THz    10.390658 2PiTHz   55.162315 cm-1     6.839252 meV
             X         Y         Z           dx          dy          dz
      2.162788  0.275742  6.589245     0.067308   -0.173698   -0.029530  
     -4.368160  2.206426  9.090759    -0.083101   -0.112194    0.134087  
      0.767787 -1.507404  4.812934    -0.071346   -0.038676   -0.010655  
     -0.180130 -1.041827  5.124046    -0.025040    0.023363   -0.035861  
      0.703275 -1.926760  3.799110    -0.029390   -0.046337    0.004944  
      1.076922 -2.291114  5.516334    -0.077099   -0.012341    0.020137  
     -1.099424  5.142998  4.815610     0.070853   -0.037021   -0.013985  
     -4.198838 -3.355884  7.810850     0.084680    0.058004   -0.069753  
     -3.336793 -0.842611  7.916637    -0.039628    0.117948   -0.039713  
     -1.683332  0.123718  9.790440    -0.029473    0.080987   -0.018237  
     -1.721283  1.340114  2.462858     0.058841    0.066437    0.001637  
     -1.658970  1.067236  7.305861     0.013887    0.088756   -0.026715  
     -0.886382  1.809593  4.889787     0.044809    0.121109   -0.013597  
     -0.794530  3.511478  6.924303     0.238948    0.022928    0.033190  
     -0.744559 -1.389991  7.800502    -0.029697    0.086865   -0.000201  
     -0.511081 -1.066991 11.912210    -0.051523   -0.008308   -0.028406  
     -4.574959  1.428014  9.907608    -0.148577   -0.118818    0.152818  
      0.767671 -3.511149  7.726107    -0.264202   -0.038588    0.087582  
      0.886889  5.516080  6.582860    -0.108051    0.302154    0.103684  
      0.839020  1.151391  2.952119     0.091906    0.071708    0.066977  
      0.905691 -1.866828  9.835407    -0.018525    0.039373    0.001988  
      0.946537  1.484189  6.784822     0.044321   -0.136971   -0.042851  
      1.578046 -4.927882  9.818379    -0.012903   -0.015443    0.014522  
      1.919114 -1.136237  7.528862    -0.004276   -0.144761   -0.040503  
      1.822814 -0.458493  4.843009     0.004410   -0.128429   -0.026105  
     -2.112116  1.004040 12.234918     0.199844    0.191757   -0.024983  
     -5.835003 -1.318374  7.225100    -0.048942   -0.024500    0.028138  
     -1.660853  5.966816  7.202292    -0.221062   -0.120882   -0.066035  
      3.427975  1.195837  3.552196     0.141208   -0.321551   -0.056612  
      3.755711  0.867513  6.559133     0.048252   -0.086902    0.043346  
      4.567696  3.377866  6.982545    -0.063103   -0.019708   -0.030365  
     -4.605311 -1.817566  8.162648     0.025176    0.045229   -0.038703  
     -1.848110 -0.265023  8.211638    -0.034651    0.126087   -0.028911  
     -1.844040 -0.328702 11.348481     0.016514    0.173726    0.000518  
     -0.640795  5.020253  6.362633     0.000157    0.045295    0.010169  
     -0.554945  1.953085  6.487406     0.117882    0.021714   -0.018717  
     -0.512643  1.977083  3.322417     0.092897    0.097051   -0.017013  
      0.738954 -1.952910  8.228938    -0.097229   -0.017774    0.013432  
      0.774010 -1.948614 11.439142    -0.056664   -0.013679   -0.002058  
      0.936684 -5.004455  8.332259     0.013292   -0.050103    0.012001  
      2.129588  0.288450  3.341592    -0.005823   -0.152136   -0.030143  
      4.983073  1.873104  6.458328     0.004908   -0.029363    0.023904  
 
 122 f  =    1.590027 THz     9.990435 2PiTHz   53.037596 cm-1     6.575821 meV
             X         Y         Z           dx          dy          dz
      2.162788  0.275742  6.589245     0.021014    0.086920   -0.021383  
     -4.368160  2.206426  9.090759     0.077806    0.048115    0.058066  
      0.767787 -1.507404  4.812934     0.210131   -0.136743    0.038449  
     -0.180130 -1.041827  5.124046     0.099323   -0.105803    0.056777  
      0.703275 -1.926760  3.799110     0.083814   -0.049032    0.013925  
      1.076922 -2.291114  5.516334     0.150339   -0.068339   -0.002121  
     -1.099424  5.142998  4.815610    -0.050184    0.041913   -0.024204  
     -4.198838 -3.355884  7.810850    -0.007246    0.052146    0.003985  
     -3.336793 -0.842611  7.916637    -0.085305    0.111679   -0.028717  
     -1.683332  0.123718  9.790440     0.012539   -0.105590    0.004895  
     -1.721283  1.340114  2.462858     0.123740   -0.037561   -0.094512  
     -1.658970  1.067236  7.305861     0.161620   -0.046393    0.054672  
     -0.886382  1.809593  4.889787    -0.223793    0.098518   -0.012313  
     -0.794530  3.511478  6.924303    -0.089596    0.040030    0.002676  
     -0.744559 -1.389991  7.800502    -0.149855   -0.184788   -0.011121  
     -0.511081 -1.066991 11.912210    -0.078629   -0.139224    0.042378  
     -4.574959  1.428014  9.907608     0.089609    0.170066    0.176143  
      0.767671 -3.511149  7.726107     0.113244   -0.009227   -0.067859  
      0.886889  5.516080  6.582860    -0.100378    0.046912    0.038753  
      0.839020  1.151391  2.952119     0.058083    0.099752    0.232478  
      0.905691 -1.866828  9.835407    -0.136673   -0.109813    0.002866  
      0.946537  1.484189  6.784822     0.079304    0.182494   -0.280993  
      1.578046 -4.927882  9.818379     0.025466    0.009346   -0.023517  
      1.919114 -1.136237  7.528862    -0.179096    0.170268    0.081600  
      1.822814 -0.458493  4.843009     0.162857   -0.077222    0.022024  
     -2.112116  1.004040 12.234918     0.091416   -0.011368   -0.017243  
     -5.835003 -1.318374  7.225100    -0.054273   -0.005153   -0.049139  
     -1.660853  5.966816  7.202292    -0.110174    0.062821   -0.054941  
      3.427975  1.195837  3.552196     0.085839   -0.031996   -0.050063  
      3.755711  0.867513  6.559133     0.075291   -0.071425    0.023965  
      4.567696  3.377866  6.982545     0.047361   -0.079228    0.048307  
     -4.605311 -1.817566  8.162648    -0.062744    0.066538   -0.033939  
     -1.848110 -0.265023  8.211638    -0.026052   -0.072006   -0.004925  
     -1.844040 -0.328702 11.348481    -0.026758   -0.074553    0.019977  
     -0.640795  5.020253  6.362633    -0.118044    0.052784   -0.016401  
     -0.554945  1.953085  6.487406    -0.013127    0.079504   -0.069946  
     -0.512643  1.977083  3.322417    -0.015446    0.072379    0.039903  
      0.738954 -1.952910  8.228938    -0.117344   -0.040621   -0.007038  
      0.774010 -1.948614 11.439142    -0.069803   -0.106429    0.013110  
      0.936684 -5.004455  8.332259     0.096088   -0.008874   -0.051442  
      2.129588  0.288450  3.341592     0.057609    0.013551    0.053395  
      4.983073  1.873104  6.458328     0.082219   -0.070126   -0.022585  
 
 123 f  =    1.307256 THz     8.213735 2PiTHz   43.605383 cm-1     5.406376 meV
             X         Y         Z           dx          dy          dz
      2.162788  0.275742  6.589245     0.019700    0.062428    0.026213  
     -4.368160  2.206426  9.090759    -0.138859    0.057708    0.139478  
      0.767787 -1.507404  4.812934    -0.200400    0.196681    0.011982  
     -0.180130 -1.041827  5.124046    -0.074179    0.108730    0.068464  
      0.703275 -1.926760  3.799110    -0.156835    0.141548   -0.008725  
      1.076922 -2.291114  5.516334    -0.088001    0.060021   -0.040421  
     -1.099424  5.142998  4.815610    -0.119089    0.044997    0.005483  
     -4.198838 -3.355884  7.810850     0.010644    0.069095    0.034551  
     -3.336793 -0.842611  7.916637    -0.083665    0.107145    0.048177  
     -1.683332  0.123718  9.790440    -0.001769    0.057707   -0.023979  
     -1.721283  1.340114  2.462858     0.047627    0.025080    0.044227  
     -1.658970  1.067236  7.305861     0.119465   -0.113967   -0.099810  
     -0.886382  1.809593  4.889787     0.278631   -0.091575   -0.021244  
     -0.794530  3.511478  6.924303    -0.069699   -0.025841   -0.054720  
     -0.744559 -1.389991  7.800502    -0.121651   -0.169726    0.078985  
     -0.511081 -1.066991 11.912210    -0.032804   -0.072469   -0.073612  
     -4.574959  1.428014  9.907608     0.010539    0.166217    0.295900  
      0.767671 -3.511149  7.726107     0.052373   -0.066187   -0.019687  
      0.886889  5.516080  6.582860    -0.018851   -0.043645   -0.113073  
      0.839020  1.151391  2.952119     0.108506    0.111069   -0.234056  
      0.905691 -1.866828  9.835407     0.047236   -0.065780   -0.035490  
      0.946537  1.484189  6.784822     0.135346    0.152254    0.156697  
      1.578046 -4.927882  9.818379     0.061323   -0.048421    0.017017  
      1.919114 -1.136237  7.528862    -0.139143    0.008075   -0.085503  
      1.822814 -0.458493  4.843009    -0.175260    0.165623   -0.000220  
     -2.112116  1.004040 12.234918     0.005050   -0.080827    0.020660  
     -5.835003 -1.318374  7.225100    -0.045489   -0.012803   -0.021655  
     -1.660853  5.966816  7.202292     0.026496   -0.045599    0.090424  
      3.427975  1.195837  3.552196     0.042475   -0.035417    0.078612  
      3.755711  0.867513  6.559133     0.080118   -0.106558    0.021817  
      4.567696  3.377866  6.982545    -0.018722   -0.051971   -0.028114  
     -4.605311 -1.817566  8.162648    -0.072566    0.072876    0.026324  
     -1.848110 -0.265023  8.211638    -0.020269   -0.036282   -0.006650  
     -1.844040 -0.328702 11.348481    -0.022784   -0.045852   -0.064266  
     -0.640795  5.020253  6.362633    -0.055541   -0.020625   -0.021384  
     -0.554945  1.953085  6.487406     0.150215   -0.013843    0.005124  
     -0.512643  1.977083  3.322417     0.140718    0.045915   -0.060456  
      0.738954 -1.952910  8.228938    -0.063452   -0.089144   -0.035468  
      0.774010 -1.948614 11.439142    -0.020255   -0.073348   -0.054408  
      0.936684 -5.004455  8.332259     0.057580   -0.067533    0.031248  
      2.129588  0.288450  3.341592     0.008580    0.057866   -0.028765  
      4.983073  1.873104  6.458328     0.054258   -0.065980    0.015073  
 
 124 f/i=    0.000825 THz     0.005184 2PiTHz    0.027521 cm-1     0.003412 meV
             X         Y         Z           dx          dy          dz
      2.162788  0.275742  6.589245     0.178944    0.015102    0.053279  
     -4.368160  2.206426  9.090759     0.119399    0.010049    0.035558  
      0.767787 -1.507404  4.812934     0.119415    0.010051    0.035547  
     -0.180130 -1.041827  5.124046     0.059677    0.005015    0.017768  
      0.703275 -1.926760  3.799110     0.059676    0.005020    0.017766  
      1.076922 -2.291114  5.516334     0.059685    0.005024    0.017765  
     -1.099424  5.142998  4.815610     0.137796    0.011605    0.041032  
     -4.198838 -3.355884  7.810850     0.137815    0.011635    0.041015  
     -3.336793 -0.842611  7.916637     0.137794    0.011645    0.041047  
     -1.683332  0.123718  9.790440     0.137813    0.011634    0.041033  
     -1.721283  1.340114  2.462858     0.137810    0.011627    0.041033  
     -1.658970  1.067236  7.305861     0.137810    0.011618    0.041024  
     -0.886382  1.809593  4.889787     0.137792    0.011660    0.041031  
     -0.794530  3.511478  6.924303     0.137801    0.011631    0.041053  
     -0.744559 -1.389991  7.800502     0.137789    0.011609    0.041043  
     -0.511081 -1.066991 11.912210     0.137799    0.011614    0.041028  
     -4.574959  1.428014  9.907608     0.137789    0.011625    0.041061  
      0.767671 -3.511149  7.726107     0.137813    0.011626    0.041032  
      0.886889  5.516080  6.582860     0.137801    0.011633    0.041023  
      0.839020  1.151391  2.952119     0.137805    0.011628    0.041047  
      0.905691 -1.866828  9.835407     0.137814    0.011624    0.041034  
      0.946537  1.484189  6.784822     0.137807    0.011636    0.041014  
      1.578046 -4.927882  9.818379     0.137805    0.011625    0.041034  
      1.919114 -1.136237  7.528862     0.137783    0.011634    0.041025  
      1.822814 -0.458493  4.843009     0.137814    0.011611    0.041026  
     -2.112116  1.004040 12.234918     0.137805    0.011623    0.041034  
     -5.835003 -1.318374  7.225100     0.137799    0.011635    0.041038  
     -1.660853  5.966816  7.202292     0.137800    0.011638    0.041019  
      3.427975  1.195837  3.552196     0.137807    0.011632    0.041029  
      3.755711  0.867513  6.559133     0.137807    0.011632    0.041039  
      4.567696  3.377866  6.982545     0.137820    0.011628    0.041036  
     -4.605311 -1.817566  8.162648     0.182558    0.015406    0.054358  
     -1.848110 -0.265023  8.211638     0.182559    0.015402    0.054364  
     -1.844040 -0.328702 11.348481     0.182563    0.015404    0.054356  
     -0.640795  5.020253  6.362633     0.182559    0.015401    0.054360  
     -0.554945  1.953085  6.487406     0.182561    0.015414    0.054357  
     -0.512643  1.977083  3.322417     0.182566    0.015418    0.054357  
      0.738954 -1.952910  8.228938     0.182557    0.015399    0.054363  
      0.774010 -1.948614 11.439142     0.182564    0.015404    0.054359  
      0.936684 -5.004455  8.332259     0.182570    0.015403    0.054361  
      2.129588  0.288450  3.341592     0.182574    0.015404    0.054363  
      4.983073  1.873104  6.458328     0.182570    0.015404    0.054362  
 
 125 f/i=    0.000886 THz     0.005568 2PiTHz    0.029560 cm-1     0.003665 meV
             X         Y         Z           dx          dy          dz
      2.162788  0.275742  6.589245    -0.037465    0.165728    0.078899  
     -4.368160  2.206426  9.090759    -0.025027    0.110621    0.052646  
      0.767787 -1.507404  4.812934    -0.025011    0.110580    0.052643  
     -0.180130 -1.041827  5.124046    -0.012493    0.055248    0.026354  
      0.703275 -1.926760  3.799110    -0.012532    0.055287    0.026301  
      1.076922 -2.291114  5.516334    -0.012476    0.055246    0.026279  
     -1.099424  5.142998  4.815610    -0.028865    0.127620    0.060757  
     -4.198838 -3.355884  7.810850    -0.028849    0.127623    0.060759  
     -3.336793 -0.842611  7.916637    -0.028868    0.127624    0.060755  
     -1.683332  0.123718  9.790440    -0.028864    0.127625    0.060750  
     -1.721283  1.340114  2.462858    -0.028854    0.127617    0.060754  
     -1.658970  1.067236  7.305861    -0.028843    0.127595    0.060732  
     -0.886382  1.809593  4.889787    -0.028814    0.127594    0.060749  
     -0.794530  3.511478  6.924303    -0.028872    0.127610    0.060740  
     -0.744559 -1.389991  7.800502    -0.028872    0.127590    0.060765  
     -0.511081 -1.066991 11.912210    -0.028855    0.127610    0.060735  
     -4.574959  1.428014  9.907608    -0.028887    0.127686    0.060772  
      0.767671 -3.511149  7.726107    -0.028846    0.127611    0.060737  
      0.886889  5.516080  6.582860    -0.028851    0.127592    0.060736  
      0.839020  1.151391  2.952119    -0.028846    0.127617    0.060706  
      0.905691 -1.866828  9.835407    -0.028849    0.127603    0.060747  
      0.946537  1.484189  6.784822    -0.028839    0.127635    0.060777  
      1.578046 -4.927882  9.818379    -0.028846    0.127623    0.060753  
      1.919114 -1.136237  7.528862    -0.028873    0.127614    0.060737  
      1.822814 -0.458493  4.843009    -0.028887    0.127642    0.060755  
     -2.112116  1.004040 12.234918    -0.028869    0.127594    0.060760  
     -5.835003 -1.318374  7.225100    -0.028863    0.127600    0.060749  
     -1.660853  5.966816  7.202292    -0.028831    0.127612    0.060770  
      3.427975  1.195837  3.552196    -0.028864    0.127628    0.060777  
      3.755711  0.867513  6.559133    -0.028841    0.127594    0.060749  
      4.567696  3.377866  6.982545    -0.028869    0.127610    0.060745  
     -4.605311 -1.817566  8.162648    -0.038238    0.169069    0.080490  
     -1.848110 -0.265023  8.211638    -0.038234    0.169056    0.080483  
     -1.844040 -0.328702 11.348481    -0.038234    0.169050    0.080475  
     -0.640795  5.020253  6.362633    -0.038229    0.169053    0.080483  
     -0.554945  1.953085  6.487406    -0.038210    0.169057    0.080485  
     -0.512643  1.977083  3.322417    -0.038210    0.169064    0.080472  
      0.738954 -1.952910  8.228938    -0.038233    0.169054    0.080478  
      0.774010 -1.948614 11.439142    -0.038232    0.169052    0.080472  
      0.936684 -5.004455  8.332259    -0.038229    0.169062    0.080487  
      2.129588  0.288450  3.341592    -0.038229    0.169078    0.080489  
      4.983073  1.873104  6.458328    -0.038225    0.169062    0.080482  
 
 126 f/i=    0.001008 THz     0.006334 2PiTHz    0.033628 cm-1     0.004169 meV
             X         Y         Z           dx          dy          dz
      2.162788  0.275742  6.589245     0.040769    0.086009   -0.161336  
     -4.368160  2.206426  9.090759     0.027284    0.057439   -0.107700  
      0.767787 -1.507404  4.812934     0.027260    0.057346   -0.107640  
     -0.180130 -1.041827  5.124046     0.013606    0.028652   -0.053840  
      0.703275 -1.926760  3.799110     0.013658    0.028627   -0.053785  
      1.076922 -2.291114  5.516334     0.013616    0.028681   -0.053767  
     -1.099424  5.142998  4.815610     0.031419    0.066219   -0.124237  
     -4.198838 -3.355884  7.810850     0.031397    0.066233   -0.124250  
     -3.336793 -0.842611  7.916637     0.031415    0.066220   -0.124236  
     -1.683332  0.123718  9.790440     0.031398    0.066244   -0.124235  
     -1.721283  1.340114  2.462858     0.031387    0.066239   -0.124228  
     -1.658970  1.067236  7.305861     0.031387    0.066246   -0.124229  
     -0.886382  1.809593  4.889787     0.031372    0.066271   -0.124233  
     -0.794530  3.511478  6.924303     0.031399    0.066246   -0.124206  
     -0.744559 -1.389991  7.800502     0.031422    0.066264   -0.124234  
     -0.511081 -1.066991 11.912210     0.031408    0.066256   -0.124223  
     -4.574959  1.428014  9.907608     0.031355    0.066258   -0.124368  
      0.767671 -3.511149  7.726107     0.031408    0.066257   -0.124221  
      0.886889  5.516080  6.582860     0.031417    0.066224   -0.124232  
      0.839020  1.151391  2.952119     0.031381    0.066224   -0.124206  
      0.905691 -1.866828  9.835407     0.031402    0.066256   -0.124229  
      0.946537  1.484189  6.784822     0.031391    0.066233   -0.124254  
      1.578046 -4.927882  9.818379     0.031401    0.066250   -0.124235  
      1.919114 -1.136237  7.528862     0.031418    0.066249   -0.124216  
      1.822814 -0.458493  4.843009     0.031424    0.066225   -0.124235  
     -2.112116  1.004040 12.234918     0.031387    0.066241   -0.124229  
     -5.835003 -1.318374  7.225100     0.031406    0.066242   -0.124222  
     -1.660853  5.966816  7.202292     0.031420    0.066261   -0.124246  
      3.427975  1.195837  3.552196     0.031390    0.066269   -0.124236  
      3.755711  0.867513  6.559133     0.031391    0.066251   -0.124248  
      4.567696  3.377866  6.982545     0.031394    0.066249   -0.124231  
     -4.605311 -1.817566  8.162648     0.041611    0.087742   -0.164590  
     -1.848110 -0.265023  8.211638     0.041602    0.087756   -0.164584  
     -1.844040 -0.328702 11.348481     0.041602    0.087759   -0.164581  
     -0.640795  5.020253  6.362633     0.041613    0.087751   -0.164582  
     -0.554945  1.953085  6.487406     0.041582    0.087761   -0.164580  
     -0.512643  1.977083  3.322417     0.041581    0.087755   -0.164580  
      0.738954 -1.952910  8.228938     0.041616    0.087775   -0.164576  
      0.774010 -1.948614 11.439142     0.041606    0.087768   -0.164576  
      0.936684 -5.004455  8.332259     0.041595    0.087772   -0.164581  
      2.129588  0.288450  3.341592     0.041605    0.087769   -0.164589  
      4.983073  1.873104  6.458328     0.041592    0.087766   -0.164587  
 
 Finite differences POTIM=  1.000000000000000E-002
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203880426
 B/A-ratio  =     1.0909228073
 C/A-ratio  =     0.7399415174
 COS(beta)  =    -0.1284359813
  
  Lattice vectors:
  
 A1 = (   7.9487550000,  -0.0000500000,   4.9014330000)
 A2 = (  -3.9745640000,   6.8838940000,   4.9012550000)
 A3 = (  -3.9744390000,  -6.8837770000,   4.9012460000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


 Subroutine INISYM returns: Found  1 space group operations
 (whereof  1 operations are pure point group operations),
 and found     1 'primitive' translations

 
 KPOINTS: auto k-points                           

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    1    1    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868664  0.000000717  0.068010425     1.000000000  0.000000000 -0.000000000
    -0.041935232  0.072633501  0.068007972     0.000000000  1.000000000  0.000000000
    -0.041936554 -0.072634351  0.068008634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978116  0.107979618

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal 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      0.0661: real time      0.0859
     LOOP+:  cpu time      0.0661: real time      0.0859

 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):       11.209
                            User time (sec):       10.352
                          System time (sec):        0.858
                         Elapsed time (sec):       13.561
  
                   Maximum memory used (kb):     1562936.
                   Average memory used (kb):          N/A
  
                          Minor page faults:        20199
                          Major page faults:       132391
                 Voluntary context switches:          552
 
 PROFILE, used timers:      49
 =============================
 
 index                 routine                    time                            calls level
----------------------------------------------------------------------------------------------
    1    total_time                           13.601184                                1   1
    2      splcof                                0.000364                             74   2
    3      splval                                0.000000                              5   2
    4      crpa_reader                           0.000019                              1   2
    5      m_bcast_d                             0.000012                              1   2
    6      inisym                                0.923746                            254   2
    7        posmap                                0.001028                          508   3
    8      def_element_order                     0.001074                              1   2
    9      def_system_order                      0.000001                              1   2
   10      estimate_memory                       0.000085                              1   2
   11      set_ff_par                            5.439849                              1   2
   12        set_size_design_matrix_istart1        0.000000                            1   3
   13        read_ffcar                            2.943967                            1   3
   14      set_ab_par                            0.000004                              1   2
   15      UPDATE_BOX_LIST_INIT                  0.000001                              2   2
   16      UPDATE_BOX_LIST                       0.000001                              1   2
   17        MAKE_BOX_PARAMS                       0.000000                            1   3
   18      store_ps_in_all_processes             0.038844                              2   2
   19      init_list_new                         0.000007                              1   2
   20      store_wmat_in_all_processes           0.000576                              1   2
   21      store_cmat_in_all_processes           0.188042                              1   2
   22      ml_fast_pslocconf_tims_weights        0.003895                              1   2
   23      ml_fast_calculate_helping_maps        0.016772                              1   2
   24      m_max_i                               0.000007                              1   2
   25      set_abn_st                            0.001818                            253   2
   26      pes_ff                                1.715868                            253   2
   27        manybody                              1.710915                          253   3
   28          st_manybody                           0.026144                        253   4
   29          fmat_new_mb                           1.681218                        253   4
   30            inside1                               0.080939                      253   5
   31            inside2                               0.237050                      253   5
   32              ml_fast_d0_d1_clm_fmat_new_mb         0.188177                   2783   6
   33              ml_fast_d0c00_soap_fmat_new_mb        0.000834                   2783   6
   34              ml_fast_d0ps_soap_fmat_new_mb         0.043371                   2783   6
   35              ml_fast_normalization_d0_fmat_        0.002288                   2783   6
   36            inside3                               1.343132                      253   5
   37              ml_fast_dgemm_soap1                   0.054518                   1012   6
   38              ml_fast_gather_soap_c00               0.002092                   1012   6
   39              ml_fast_dgemm_soap2                   0.385216                   1012   6
   40              ml_fast_gather_soap_ps                0.001859                   1012   6
   41              ml_fast_gather_soap_all               0.024539                   1012   6
   42              ml_fast_energy                        0.001602                   1012   6
   43              ml_fast_calculate_l_i                 0.559301                   1012   6
   44              ml_fast_fmat_l_times_der_p            0.242835                   1012   6
   45              ml_fast_fmat_calculate_force_s        0.065802                   1012   6
   46            ml_fast_allred_en_fo_str              0.017731                      253   5
   47          zmat_new_mb                           0.001773                        253   4
   48      change_criteria                       0.000023                            253   2
   49      give_from_ff_to_vasp                  0.000136                            253   2
 
 Flat profile
 ============
 
             routine name                   CPU           calls
 ---------------------------------------------------------------
 total_time                              5.270040           1
 read_ffcar                              2.943967           1
 set_ff_par                              2.495882           1
 inisym                                  0.922719         254
 ml_fast_calculate_l_i                   0.559301        1012
 ml_fast_dgemm_soap2                     0.385216        1012
 ml_fast_fmat_l_times_der_p              0.242835        1012
 ml_fast_d0_d1_clm_fmat_new_mb           0.188177        2783
 store_cmat_in_all_processes             0.188042           1
 inside1                                 0.080939         253
 ml_fast_fmat_calculate_force_s          0.065802        1012
 ml_fast_dgemm_soap1                     0.054518        1012
 ml_fast_d0ps_soap_fmat_new_mb           0.043371        2783
 store_ps_in_all_processes               0.038844           2
 st_manybody                             0.026144         253
 ml_fast_gather_soap_all                 0.024539        1012
 ml_fast_allred_en_fo_str                0.017731         253
 ml_fast_calculate_helping_maps          0.016772           1
 inside3                                 0.005368         253
 pes_ff                                  0.004953         253
 ml_fast_pslocconf_tims_weights          0.003895           1
 inside2                                 0.002379         253
 fmat_new_mb                             0.002366         253
 ml_fast_normalization_d0_fmat_          0.002288        2783
 ml_fast_gather_soap_c00                 0.002092        1012
 ml_fast_gather_soap_ps                  0.001859        1012
 set_abn_st                              0.001818         253
 manybody                                0.001780         253
 zmat_new_mb                             0.001773         253
 ml_fast_energy                          0.001602        1012
 def_element_order                       0.001074           1
 posmap                                  0.001028         508
 ml_fast_d0c00_soap_fmat_new_mb          0.000834        2783
 store_wmat_in_all_processes             0.000576           1
 splcof                                  0.000364          74
 give_from_ff_to_vasp                    0.000136         253
 estimate_memory                         0.000085           1
 change_criteria                         0.000023         253
 crpa_reader                             0.000019           1
 m_bcast_d                               0.000012           1
 m_max_i                                 0.000007           1
 init_list_new                           0.000007           1
 set_ab_par                              0.000004           1
 UPDATE_BOX_LIST                         0.000001           1
 def_system_order                        0.000001           1
 UPDATE_BOX_LIST_INIT                    0.000001           2
 MAKE_BOX_PARAMS                         0.000000           1
 splval                                  0.000000           5
 set_size_design_matrix_istart1          0.000000           1
 ---------------------------------------------------------------
  summed up times    13.6011841297150     
 
 Accumulative profile
 ====================
 
             routine name                   CPU           calls
 ---------------------------------------------------------------
 total_time                             13.601184           1
 set_ff_par                              5.439849           1
 read_ffcar                              2.943967           1
 pes_ff                                  1.715868         253
 manybody                                1.710915         253
 fmat_new_mb                             1.681218         253
 inside3                                 1.343132         253
 inisym                                  0.923746         254
 ml_fast_calculate_l_i                   0.559301        1012
 ml_fast_dgemm_soap2                     0.385216        1012
 ml_fast_fmat_l_times_der_p              0.242835        1012
 inside2                                 0.237050         253
 ml_fast_d0_d1_clm_fmat_new_mb           0.188177        2783
 store_cmat_in_all_processes             0.188042           1
 inside1                                 0.080939         253
 ml_fast_fmat_calculate_force_s          0.065802        1012
 ml_fast_dgemm_soap1                     0.054518        1012
 ml_fast_d0ps_soap_fmat_new_mb           0.043371        2783
 store_ps_in_all_processes               0.038844           2
 st_manybody                             0.026144         253
 ml_fast_gather_soap_all                 0.024539        1012
 ml_fast_allred_en_fo_str                0.017731         253
 ml_fast_calculate_helping_maps          0.016772           1
 ml_fast_pslocconf_tims_weights          0.003895           1
 ml_fast_normalization_d0_fmat_          0.002288        2783
 ml_fast_gather_soap_c00                 0.002092        1012
 ml_fast_gather_soap_ps                  0.001859        1012
 set_abn_st                              0.001818         253
 zmat_new_mb                             0.001773         253
 ml_fast_energy                          0.001602        1012
 def_element_order                       0.001074           1
 posmap                                  0.001028         508
 ml_fast_d0c00_soap_fmat_new_mb          0.000834        2783
 store_wmat_in_all_processes             0.000576           1
 splcof                                  0.000364          74
 give_from_ff_to_vasp                    0.000136         253
 estimate_memory                         0.000085           1
 change_criteria                         0.000023         253
 crpa_reader                             0.000019           1
 m_bcast_d                               0.000012           1
 m_max_i                                 0.000007           1
 init_list_new                           0.000007           1
 set_ab_par                              0.000004           1
 UPDATE_BOX_LIST                         0.000001           1
 def_system_order                        0.000001           1
 UPDATE_BOX_LIST_INIT                    0.000001           2
 MAKE_BOX_PARAMS                         0.000000           1
 splval                                  0.000000           5
 set_size_design_matrix_istart1          0.000000           1
 ---------------------------------------------------------------
 
Profiling took   0.006644  0.003712  0.002683  0.002680 seconds
Profiling took   0.002908 seconds
