 vasp.6.4.2 20Jul23 (build Aug 17 2023 11:51:49) complex                        
  
 executed on             LinuxIFC date 2024.09.22  16:30:22
 running  400 mpi-ranks, on   10 nodes
 distrk:  each k-point on  400 cores,    1 groups
 distr:  one band on NCORE=  40 cores,   10 groups


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


 INCAR:
   ISTART = 1
   ICHARG = 0
   SYSTEM = template_dft_relaxation
   PREC = Normal
   ALGO = All
   METAGGA = R2SCAN
   LUSE_VDW = .TRUE.
   BPARAM = 11.95
   CPARAM = 0.0093
   LASPH = .TRUE.
   SYMPREC = 1e-7
   ENCUT = 600
   NELM = 200
   NELMDL = 5
   EDIFF = 1e-7
   TIME = 0.01
   EDIFFG = -0.03
   NSW = 15
   IBRION = 2
   ISIF = 3
   ISMEAR = 0
   SIGMA = 0.05
   ISPIN = 2
   NCORE = 40
   LREAL = AUTO
   LWAVE = .TRUE.

 POTCAR:    PAW_PBE Cu_sv_GW 05Dec2013            
 POTCAR:    PAW_PBE Si_sv_GW 29Sep2009            
 POTCAR:    PAW_PBE Al_sv_GW 2Feb2008             
 POTCAR:    PAW_PBE P_GW 19Mar2012                
 POTCAR:    PAW_PBE O_GW 19Mar2012                
 -----------------------------------------------------------------------------
|                                                                             |
|           W    W    AA    RRRRR   N    N  II  N    N   GGGG   !!!           |
|           W    W   A  A   R    R  NN   N  II  NN   N  G    G  !!!           |
|           W    W  A    A  R    R  N N  N  II  N N  N  G       !!!           |
|           W WW W  AAAAAA  RRRRR   N  N N  II  N  N N  G  GGG   !            |
|           WW  WW  A    A  R   R   N   NN  II  N   NN  G    G                |
|           W    W  A    A  R    R  N    N  II  N    N   GGGG   !!!           |
|                                                                             |
|     You use a magnetic or noncollinear calculation, but did not specify     |
|     the initial magnetic moment with the MAGMOM tag. Note that a            |
|     default of 1 will be used for all atoms. This ferromagnetic setup       |
|     may break the symmetry of the crystal, in particular it may rule        |
|     out finding an antiferromagnetic solution. Thence, we recommend         |
|     setting the initial magnetic moment manually or verifying carefully     |
|     that this magnetic setup is desired.                                    |
|                                                                             |
 -----------------------------------------------------------------------------

 -----------------------------------------------------------------------------
|                                                                             |
|               ----> ADVICE to this user running VASP <----                  |
|                                                                             |
|     You have switched on vdW-DFT.                                           |
|     This routine was written and supplied by Jiri Klimes. We recommend      |
|     that you carefully read and cite the following publications:            |
|       J. Klimes, D.R. Bowler, A. Michelides                                 |
|          J. Phys.: Cond Matt. 22 022201 (2010)                              |
|       J. Klimes, D.R. Bowler, A. Michelides                                 |
|          Phys. Rev. B. 83, 195131 (2011)                                    |
|     and references therein.                                                 |
|                                                                             |
 -----------------------------------------------------------------------------

 POTCAR:    PAW_PBE Cu_sv_GW 05Dec2013            
   VRHFIN =Cu: d10 p1                                                                               
   LEXCH  = PE                                                                                      
   EATOM  =  5382.7943 eV,  395.6242 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE Cu_sv_GW 05Dec2013                                                              
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    1.400    partial core radius                                                         
   POMASS =   63.546; ZVAL   =   19.000    mass and valenz                                          
   RCORE  =    1.900    outmost cutoff radius                                                       
   RWIGS  =    2.100; RWIGS  =    1.111    wigner-seitz radius (au A)                               
   ENMAX  =  391.688; ENMIN  =  293.766 eV                                                          
   RCLOC  =    1.304    cutoff for local pot                                                        
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  982.892                                                                                
   RMAX   =    1.950    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    2.025    radius for radial grids                                                     
   RDEPT  =    1.600    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    9 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50     -8850.2467   2.0000                                                             
     2  0  0.50     -1062.3498   2.0000                                                             
     2  1  1.50      -916.8226   6.0000                                                             
     3  0  0.50      -114.6929   2.0000                                                             
     4  0  0.50        -4.6097   1.0000                                                             
     3  1  1.50       -72.1325   6.0000                                                             
     3  1  1.50       -76.2144   0.0000                                                             
     3  2  2.50        -5.0394  10.0000                                                             
     4  3  2.50        -1.3606   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0   -114.6929173     23  1.330                                                                 
     0     -4.6097111     23  1.700                                                                 
     0    204.0873900     23  1.330                                                                 
     1    -72.1324964     23  1.650                                                                 
     1    -76.2143949     23  1.650                                                                 
     1    136.0582600     23  1.650                                                                 
     2     -5.0393943     23  1.900                                                                 
     2     27.2116520     23  1.900                                                                 
     2    136.0582600     23  1.900                                                                 
     3     27.2116520     23  1.900                                                                 
     3    136.0582600     23  1.900                                                                 
  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=           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
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           3  read in
    real space projection operators read in
  non local Contribution for L=           3  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =          11
   number of lm-projection operators is LMMAX =          41
 
 POTCAR:    PAW_PBE Si_sv_GW 29Sep2009            
   VRHFIN =Si: s2p2                                                                                 
   LEXCH  = PE                                                                                      
   EATOM  =  2779.1055 eV,  204.2585 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE Si_sv_GW 29Sep2009                                                              
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        0    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    0.000    partial core radius                                                         
   POMASS =   28.085; ZVAL   =   12.000    mass and valenz                                          
   RCORE  =    1.600    outmost cutoff radius                                                       
   RWIGS  =    2.480; RWIGS  =    1.312    wigner-seitz radius (au A)                               
   ENMAX  =  547.578; ENMIN  =  410.683 eV                                                          
   RCLOC  =    1.712    cutoff for local pot                                                        
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   = 1153.827                                                                                
   RMAX   =    1.635    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    1.645    radius for radial grids                                                     
   RDEPT  =    1.500    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    9 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50     -1785.8828   2.0000                                                             
     2  1  1.50       -95.5546   6.0000                                                             
     2  1  1.50       -97.9619   0.0000                                                             
     3  1  0.50        -4.0811   2.0000                                                             
     2  0  0.50      -139.4969   2.0000                                                             
     2  0  0.50      -141.5006   0.0000                                                             
     3  0  0.50       -10.8127   2.0000                                                             
     3  2  1.50        -4.0817   0.0000                                                             
     4  3  2.50        -4.0817   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     1    -95.5545942     23  1.400                                                                 
     1    -97.9619472     23  1.400                                                                 
     1     -4.0811372     23  1.400                                                                 
     0   -139.4969013     23  1.100                                                                 
     0   -141.5005904     23  1.100                                                                 
     0    -10.8127223     23  1.400                                                                 
     2     -1.3605826     23  1.600                                                                 
     2     81.6349560     23  1.600                                                                 
     3     -1.3605826     23  1.600                                                                 
  local pseudopotential read in
  kinetic energy density of atom read in
  atomic valenz-charges 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
  non local Contribution for L=           1  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=           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=           2  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           3  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           9
   number of lm-projection operators is LMMAX =          29
 
 POTCAR:    PAW_PBE Al_sv_GW 2Feb2008             
   VRHFIN =Al: s2p1                                                                                 
   LEXCH  = PE                                                                                      
   EATOM  =  2216.7599 eV,  162.9273 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE Al_sv_GW 2Feb2008                                                               
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        0    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    0.000    partial core radius                                                         
   POMASS =   26.982; ZVAL   =   11.000    mass and valenz                                          
   RCORE  =    1.700    outmost cutoff radius                                                       
   RWIGS  =    2.000; RWIGS  =    1.058    wigner-seitz radius (au A)                               
   ENMAX  =  411.109; ENMIN  =  308.331 eV                                                          
   ICORE  =        3    local potential                                                             
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  707.732                                                                                
   RMAX   =    1.734    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    1.730    radius for radial grids                                                     
   RDEPT  =    1.600    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    9 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50     -1511.1048   2.0000                                                             
     2  0  0.50      -108.1629   2.0000                                                             
     2  0  0.50      -106.1254   0.0000                                                             
     3  0  0.50        -7.7528   2.0000                                                             
     2  1  1.50       -69.6402   6.0000                                                             
     2  1  1.50       -68.0291   0.0000                                                             
     3  1  1.50        -2.7121   1.0000                                                             
     3  2  2.50        -2.7212   0.0000                                                             
     4  3  2.50        -2.7212   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0   -108.1629450     23  1.300                                                                 
     0   -106.1254428     23  1.300                                                                 
     0     -7.7528455     23  1.700                                                                 
     1    -69.6401625     23  1.600                                                                 
     1    -68.0291300     23  1.600                                                                 
     1     -2.7120682     23  1.700                                                                 
     2     -5.4423304     23  1.700                                                                 
     2     81.6349560     23  1.700                                                                 
     3     13.6058260     23  1.700                                                                 
  local pseudopotential 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=           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
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           8
   number of lm-projection operators is LMMAX =          22
 
 POTCAR:    PAW_PBE P_GW 19Mar2012                
   VRHFIN =P : s2p3                                                                                 
   LEXCH  = PE                                                                                      
   EATOM  =   176.0430 eV,   12.9388 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE P_GW 19Mar2012                                                                  
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    1.400    partial core radius                                                         
   POMASS =   30.974; ZVAL   =    5.000    mass and valenz                                          
   RCORE  =    2.000    outmost cutoff radius                                                       
   RWIGS  =    1.900; RWIGS  =    1.005    wigner-seitz radius (au A)                               
   ENMAX  =  255.040; ENMIN  =  191.280 eV                                                          
   ICORE  =        3    local potential                                                             
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  499.732                                                                                
   DEXC   =    0.000                                                                                
   RMAX   =    2.047    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    2.059    radius for radial grids                                                     
   RDEPT  =    1.900    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    7 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50     -2084.0982   2.0000                                                             
     2  0  0.50      -173.9859   2.0000                                                             
     2  1  1.50      -124.4865   6.0000                                                             
     3  0  0.50       -13.9692   2.0000                                                             
     3  1  0.50        -5.5067   3.0000                                                             
     3  2  1.50        -6.8029   0.0000                                                             
     4  3  2.50        -1.3606   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0    -13.9691528     23  1.900                                                                 
     0    102.0436950     23  1.900                                                                 
     1     -5.5066939     23  1.900                                                                 
     1    102.0436950     23  1.900                                                                 
     2     -8.1634956     23  2.000                                                                 
     2     81.6349560     23  2.000                                                                 
     3     27.2116520     23  2.000                                                                 
  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
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           6
   number of lm-projection operators is LMMAX =          18
 
 POTCAR:    PAW_PBE O_GW 19Mar2012                
   VRHFIN =O: s2p4                                                                                  
   LEXCH  = PE                                                                                      
   EATOM  =   432.3788 eV,   31.7789 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE O_GW 19Mar2012                                                                  
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    0.800    partial core radius                                                         
   POMASS =   16.000; ZVAL   =    6.000    mass and valenz                                          
   RCORE  =    1.600    outmost cutoff radius                                                       
   RWIGS  =    1.600; RWIGS  =    0.847    wigner-seitz radius (au A)                               
   ENMAX  =  434.431; ENMIN  =  325.824 eV                                                          
   ICORE  =        3    local potential                                                             
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   = 1139.609                                                                                
   DEXC   =    0.000                                                                                
   RMAX   =    1.629    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    1.652    radius for radial grids                                                     
   RDEPT  =    1.200    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    5 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                                                             
     4  3  2.50        -9.5241   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0    -23.9615316     23  1.150                                                                 
     0    -25.3221142     23  1.150                                                                 
     0    244.9048680     23  1.300                                                                 
     1     -9.0304908     23  1.500                                                                 
     1     -6.9258396     23  1.500                                                                 
     1    122.4524340     23  1.500                                                                 
     2     13.6058260     23  1.500                                                                 
     2    190.4815640     23  1.600                                                                 
     3     54.4233040     23  1.400                                                                 
  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=           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
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           8
   number of lm-projection operators is LMMAX =          22
 
 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 19.84
 optimisation between [QCUT,QGAM] = [ 12.50, 25.00] = [ 43.76,175.03] Ry 
 Optimized for a Real-space Cutoff    1.31 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   0     10    12.501     1.929    0.62E-05    0.29E-05    0.96E-07
   0     10    12.501    14.662    0.26E-04    0.92E-06    0.15E-06
   0     10    12.501     1.372    0.25E-04    0.44E-05    0.48E-06
   1      9    12.501    11.888    0.42E-04    0.13E-03    0.34E-06
   1      9    12.501    14.079    0.31E-04    0.12E-03    0.60E-06
   1      9    12.501     3.753    0.89E-04    0.17E-04    0.70E-06
   2      9    12.501    18.366    0.31E-03    0.36E-03    0.47E-06
   2      9    12.501     8.394    0.16E-03    0.24E-03    0.33E-06
   2      9    12.501     7.524    0.35E-03    0.39E-03    0.51E-06
   3      8    12.501     8.922    0.33E-03    0.18E-03    0.57E-06
   3      8    12.501     2.546    0.27E-03    0.18E-03    0.48E-06
 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 23.62
 optimisation between [QCUT,QGAM] = [ 12.52, 25.04] = [ 43.89,175.56] Ry 
 Optimized for a Real-space Cutoff    1.27 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   1      9    12.519    64.264    0.17E-03    0.13E-03    0.94E-06
   1      9    12.519    75.113    0.16E-03    0.13E-03    0.92E-06
   1      9    12.519    30.192    0.12E-03    0.12E-03    0.81E-06
   0     10    12.519    27.387    0.33E-03    0.36E-03    0.19E-05
   0     10    12.519    29.978    0.32E-03    0.35E-03    0.19E-05
   0     10    12.519     9.946    0.13E-03    0.14E-03    0.80E-06
   2      9    12.519     4.598    0.55E-04    0.21E-03    0.36E-06
   2      9    12.519     2.650    0.41E-04    0.17E-03    0.35E-06
   3      8    12.519     3.542    0.74E-04    0.11E-04    0.20E-06
 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 22.11
 optimisation between [QCUT,QGAM] = [ 12.38, 24.98] = [ 42.93,174.79] Ry 
 Optimized for a Real-space Cutoff    1.16 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   0      9    12.381   251.275    0.65E-04    0.33E-03    0.51E-06
   0      9    12.381   237.878    0.65E-04    0.33E-03    0.51E-06
   0      9    12.381    52.300    0.66E-04    0.34E-03    0.52E-06
   1      8    12.381    94.890    0.27E-03    0.74E-04    0.53E-06
   1      8    12.381    80.208    0.26E-03    0.68E-04    0.52E-06
   1      8    12.381    35.961    0.27E-03    0.12E-03    0.56E-06
   2      8    12.381     3.190    0.31E-03    0.83E-04    0.30E-06
   2      8    12.381     1.966    0.26E-03    0.12E-03    0.23E-06
 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 18.90
 optimisation between [QCUT,QGAM] = [ 12.47, 24.94] = [ 43.56,174.24] Ry 
 Optimized for a Real-space Cutoff    1.20 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   0      9    12.472     8.355    0.38E-04    0.60E-04    0.46E-07
   0      9    12.472     1.401    0.68E-04    0.14E-03    0.11E-06
   1      8    12.472     4.747    0.19E-03    0.15E-03    0.72E-07
   1      8    12.472     2.025    0.21E-03    0.18E-03    0.84E-07
   2      8    12.472     3.169    0.26E-03    0.41E-04    0.58E-07
   2      8    12.472     3.441    0.12E-03    0.48E-04    0.10E-06
 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 23.62
 optimisation between [QCUT,QGAM] = [ 12.52, 25.04] = [ 43.89,175.56] Ry 
 Optimized for a Real-space Cutoff    1.35 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   0     10    12.519   116.464    0.13E-03    0.15E-03    0.46E-05
   0     10    12.519   116.329    0.13E-03    0.15E-03    0.44E-05
   0     10    12.519     0.942    0.35E-04    0.90E-04    0.23E-05
   1     10    12.519   133.003    0.28E-03    0.77E-04    0.26E-05
   1     10    12.519   116.443    0.28E-03    0.76E-04    0.26E-05
   1     10    12.519     2.481    0.45E-03    0.95E-04    0.45E-05
   2      9    12.519     2.237    0.21E-04    0.33E-04    0.21E-06
   2      9    12.519     2.497    0.16E-03    0.12E-03    0.32E-06
  PAW_PBE Cu_sv_GW 05Dec2013            :
 energy of atom  1       EATOM=-5382.7943
 kinetic energy error for atom=    0.0624 (will be added to EATOM!!)
  PAW_PBE Si_sv_GW 29Sep2009            :
 energy of atom  2       EATOM=-2779.1055
 kinetic energy error for atom=    0.1156 (will be added to EATOM!!)
  PAW_PBE Al_sv_GW 2Feb2008             :
 energy of atom  3       EATOM=-2216.7599
 kinetic energy error for atom=    0.0374 (will be added to EATOM!!)
  PAW_PBE P_GW 19Mar2012                :
 energy of atom  4       EATOM= -176.0430
 kinetic energy error for atom=    0.0006 (will be added to EATOM!!)
  PAW_PBE O_GW 19Mar2012                :
 energy of atom  5       EATOM= -432.3788
 kinetic energy error for atom=    0.0188 (will be added to EATOM!!)
 
 
 POSCAR: output of label_atoms.sh on [CONTCAR_SAP
  positions in direct lattice
  velocities in cartesian coordinates

 METAGGA = R2SCAN                                      LMAXTAU =  6    LMIXTAU =  F

 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000

 VTST: version 4.1, (05/19/21)

 CHAIN: initializing optimizer
 
 OPT: Using VASP Conjugate-Gradient optimizer
 CHAIN: Read ICHAIN            0
 
 POSCAR: output of label_atoms.sh on [CONTCAR_SAP
  positions in direct lattice
  velocities in cartesian coordinates
 


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


 ion  position               nearest neighbor table
   1  0.393  0.676  0.513-  42 1.82  51 1.90
   2  0.102  0.432  0.549-  94 1.59  59 1.61  41 1.63  77 1.64
   3  0.005  0.235  0.101-  56 1.57  74 1.57  92 1.60  38 1.76
   4  0.673  0.742  0.579-  95 1.61  60 1.64  78 1.66
   5  0.439  0.323  0.438- 103 1.59  79 1.62  71 1.63  48 1.64
   6  0.337  0.886  0.771-  57 1.58  75 1.62  39 1.63  93 1.64
   7  0.889  0.558  0.223-  69 1.60  83 1.60  55 1.63 109 1.63
   8  0.670  0.117  0.223-  85 1.59  47 1.59 106 1.61  73 1.70
   9  0.988  0.762  0.901-  72 1.60 105 1.61  80 1.63  46 1.63
  10  0.193  0.982  0.889-  57 1.69  46 1.72  98 1.75  82 1.77
  11  0.759  0.743  0.907-  80 1.66  97 1.76  62 1.77  44 1.78
  12  0.002  0.780  0.125- 105 1.70  69 1.70  90 1.74  45 1.84
  13  0.240  0.239  0.105-  74 1.69  54 1.73 108 1.75  67 1.77
  14  0.009  0.226  0.889-  92 1.70  53 1.72  58 1.76  89 1.77
  15  0.894  0.344  0.237-  83 1.70  56 1.71  47 1.74  99 1.82
  16  0.454  0.118  0.199-  85 1.70  64 1.72  96 1.77  49 1.78
  17  0.331  0.436  0.759-  66 1.71  87 1.73  40 1.74 102 1.76
  18  0.664  0.104  0.429- 106 1.71  91 1.73  70 1.76  43 1.77
  19  0.341  0.885  0.552-  93 1.67  86 1.75  61 1.76  51 1.87
  20  0.678  0.569  0.230-  55 1.68  88 1.74  63 1.77 100 1.80
  21  0.555  0.894  0.794-  75 1.67  68 1.76  50 1.77 107 1.77
  22  0.122  0.667  0.770-  72 1.67  39 1.72  76 1.78 101 1.81
  23  0.878  0.544  0.452- 109 1.67  65 1.76  52 1.77  84 1.80
  24  0.111  0.438  0.774-  76 1.49  58 1.52  40 1.53  94 1.58
  25  0.448  0.110  0.430-  96 1.50  61 1.52  43 1.52  79 1.59
  26  0.657  0.542  0.462- 100 1.50  84 1.51  60 1.56  48 1.57
  27  0.107  0.655  0.544- 101 1.50  65 1.52  86 1.52  41 1.61
  28  0.453  0.348  0.213-  88 1.51  67 1.51  49 1.51 103 1.59
  29  0.561  0.668  0.784-  62 1.51  87 1.51  50 1.51  95 1.59
  30  0.889  0.332  0.456-  99 1.50  91 1.51  52 1.53  59 1.58
  31  0.225  0.006  0.116-  90 1.51  98 1.51  64 1.53  54 1.54
  32  0.308  0.422  0.534-  42 1.50 102 1.51  71 1.56  77 1.57
  33  0.567  0.889  0.562-  70 1.49 107 1.49  51 1.58  78 1.58
  34  0.247  0.230  0.886-  82 1.51 108 1.53  53 1.53  66 1.54
  35  0.775  0.788  0.128-  45 1.49  97 1.51  63 1.51  81 1.63
  36  0.784  0.986  0.884-  89 1.50  44 1.50  68 1.51 104 1.62
  37  0.796  0.013  0.100-  73 1.49  38 1.51  81 1.56 104 1.56
  38  0.922  0.085  0.100-  37 1.51   3 1.76
  39  0.264  0.748  0.760-   6 1.63  22 1.72
  40  0.226  0.462  0.804-  24 1.53  17 1.74
  41  0.129  0.554  0.506-  27 1.61   2 1.63
  42  0.391  0.540  0.504-  32 1.50   1 1.82
  43  0.567  0.150  0.459-  25 1.52  18 1.77
  44  0.787  0.878  0.863-  36 1.50  11 1.78
  45  0.896  0.826  0.137-  35 1.49  12 1.84
  46  0.050  0.900  0.887-   9 1.63  10 1.72
  47  0.752  0.247  0.250-   8 1.59  15 1.74
  48  0.556  0.421  0.484-  26 1.57   5 1.64
  49  0.475  0.256  0.173-  28 1.51  16 1.78
  50  0.530  0.756  0.820-  29 1.51  21 1.77
  51  0.444  0.834  0.526-  33 1.58  19 1.87   1 1.90
  52  0.858  0.415  0.503-  30 1.53  23 1.77
  53  0.132  0.222  0.882-  34 1.53  14 1.72
  54  0.219  0.112  0.152-  31 1.54  13 1.73
  55  0.776  0.545  0.176-   7 1.63  20 1.68
  56  0.958  0.273  0.189-   3 1.57  15 1.71
  57  0.267  0.934  0.826-   6 1.58  10 1.69
  58  0.020  0.319  0.798-  24 1.52  14 1.76
  59  0.980  0.331  0.523-  30 1.58   2 1.61
  60  0.625  0.622  0.520-  26 1.56   4 1.64
  61  0.367  0.994  0.471-  25 1.52  19 1.76
  62  0.629  0.647  0.855-  29 1.51  11 1.77
  63  0.699  0.705  0.203-  35 1.51  20 1.77
  64  0.330  0.011  0.156-  31 1.53  16 1.72
  65  0.012  0.650  0.487-  27 1.52  23 1.76
  66  0.330  0.329  0.823-  34 1.54  17 1.71
  67  0.345  0.339  0.180-  28 1.51  13 1.77
  68  0.689  0.990  0.837-  36 1.51  21 1.76
  69  0.985  0.687  0.213-   7 1.60  12 1.70
  70  0.639  1.000  0.514-  33 1.49  18 1.76
  71  0.333  0.335  0.478-  32 1.56   5 1.63
  72  0.039  0.706  0.829-   9 1.60  22 1.67
  73  0.735  0.067  0.147-  37 1.49   8 1.70
  74  0.127  0.255  0.116-   3 1.57  13 1.69
  75  0.452  0.921  0.826-   6 1.62  21 1.67
  76  0.085  0.528  0.810-  24 1.49  22 1.78
  77  0.189  0.393  0.503-  32 1.57   2 1.64
  78  0.606  0.802  0.528-  33 1.58   4 1.66
  79  0.416  0.200  0.474-  25 1.59   5 1.62
  80  0.856  0.709  0.877-   9 1.63  11 1.66
  81  0.760  0.899  0.152-  37 1.56  35 1.63
  82  0.239  0.122  0.847-  34 1.51  10 1.77
  83  0.923  0.467  0.182-   7 1.60  15 1.70
  84  0.762  0.555  0.503-  26 1.51  23 1.80
  85  0.563  0.098  0.167-   8 1.59  16 1.70
  86  0.215  0.764  0.521-  27 1.52  19 1.75
  87  0.459  0.559  0.755-  29 1.51  17 1.73
  88  0.546  0.467  0.193-  28 1.51  20 1.74
  89  0.894  0.091  0.864-  36 1.50  14 1.77
  90  0.124  0.903  0.155-  31 1.51  12 1.74
  91  0.795  0.211  0.462-  30 1.51  18 1.73
  92  0.983  0.267  0.998-   3 1.60  14 1.70
  93  0.368  0.937  0.663-   6 1.64  19 1.67
  94  0.119  0.444  0.661-  24 1.58   2 1.59
  95  0.635  0.716  0.690-  29 1.59   4 1.61
  96  0.436  0.111  0.324-  25 1.50  16 1.77
  97  0.728  0.750  0.029-  35 1.51  11 1.76
  98  0.236  0.007  0.008-  31 1.51  10 1.75
  99  0.943  0.369  0.359-  30 1.50  15 1.82
 100  0.660  0.566  0.358-  26 1.50  20 1.80
 101  0.076  0.636  0.648-  27 1.50  22 1.81
 102  0.304  0.395  0.639-  32 1.51  17 1.76
 103  0.444  0.335  0.325-  28 1.59   5 1.59
 104  0.752  0.983  0.997-  37 1.56  36 1.62
 105  0.999  0.735  0.011-   9 1.61  12 1.70
 106  0.642  0.042  0.319-   8 1.61  18 1.71
 107  0.575  0.898  0.668-  33 1.49  21 1.77
 108  0.291  0.258  0.988-  34 1.53  13 1.75
 109  0.854  0.530  0.336-   7 1.63  23 1.67
 
  LATTYP: Found a triclinic cell.
 ALAT       =    13.7650322820
 B/A-ratio  =     0.9990639034
 C/A-ratio  =     1.0182351481
 COS(alpha) =     0.0082231108
 COS(beta)  =     0.0269615522
 COS(gamma) =     0.5195330773
  
  Lattice vectors:
  
 A1 = (  13.7629536931,   0.1487359710,   0.1873418685)
 A2 = (   7.0171416884,  11.8269882274,   0.0601319148)
 A3 = (   0.1877079430,  -0.0486086601,  14.0146984045)


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

 Routine SETGRP: Setting up the symmetry group for a 
 triclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  2 trial point group operations.


The static configuration has the point symmetry C_1 .


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

 Routine SETGRP: Setting up the symmetry group for a 
 triclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  2 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


Analysis of structural, dynamic, and magnetic symmetry:
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 triclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  2 trial point group operations.


The overall configuration has the point 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 :    2266.1675

  direct lattice vectors                    reciprocal lattice vectors
    13.762953693  0.148735971  0.187341869     0.072219285  0.041707703 -0.000822620
    -6.745812005 11.678252256 -0.127209954    -0.000923849  0.085098950  0.000307531
     0.187707943 -0.048608660 14.014698405    -0.000973779  0.000214905  0.071367446

  length of vectors
    13.765032282 13.487169375 14.016039685     0.083401645  0.085104521  0.071374413

  position of ions in fractional coordinates (direct lattice)
     0.392575190  0.675573139  0.513030176
     0.102172285  0.432093186  0.549163799
     0.004934506  0.234553621  0.101370322
     0.672988314  0.742295015  0.579204264
     0.438579456  0.323069835  0.438215970
     0.336930683  0.885996110  0.771269320
     0.888531790  0.557719759  0.223026202
     0.669924935  0.117124951  0.223268078
     0.987529685  0.762457051  0.901278450
     0.192668778  0.982486852  0.889428371
     0.758568650  0.743088267  0.907105206
     0.002185602  0.779957635  0.124857468
     0.240299501  0.239067224  0.105412417
     0.008587099  0.225886228  0.889081793
     0.893714849  0.343924798  0.237413236
     0.453944821  0.117511087  0.198774427
     0.330657030  0.436060074  0.759201141
     0.664072368  0.104161638  0.429381962
     0.340972319  0.884859636  0.551527508
     0.678304709  0.568809181  0.230204419
     0.555144759  0.894418512  0.793715101
     0.121831682  0.667144838  0.770439118
     0.878226102  0.543760191  0.452426442
     0.110910296  0.438418843  0.773703493
     0.447538682  0.109606145  0.430139839
     0.656677046  0.542238350  0.461621458
     0.107143312  0.655376724  0.544099477
     0.452884745  0.348220648  0.212562321
     0.560607699  0.668202327  0.784281682
     0.889446843  0.331580510  0.456474243
     0.225250500  0.006465190  0.115747862
     0.308280499  0.422199656  0.533964321
     0.567027560  0.888880456  0.562361873
     0.246751611  0.230237567  0.886005020
     0.775116703  0.788170628  0.128005772
     0.784046753  0.986412696  0.884331492
     0.796311498  0.013441939  0.100443528
     0.921708642  0.084957205  0.100386675
     0.264392686  0.747828196  0.759595535
     0.225971086  0.462007613  0.804040613
     0.128739340  0.554412278  0.506076977
     0.391471991  0.540394314  0.503617931
     0.567086058  0.150371470  0.459324994
     0.786743606  0.878073888  0.862927581
     0.896281465  0.825670202  0.136898679
     0.050025846  0.899774586  0.886920897
     0.752054826  0.246649538  0.249533232
     0.555984122  0.420600087  0.484170927
     0.474980903  0.255628925  0.173269949
     0.530051347  0.756143976  0.819700610
     0.443534883  0.833854290  0.526499800
     0.857868960  0.415390055  0.502737223
     0.131676825  0.221669599  0.882211546
     0.219256971  0.111833031  0.151681882
     0.775673653  0.545150061  0.175962166
     0.957605760  0.273114056  0.188576064
     0.266676189  0.933764612  0.825802060
     0.019817658  0.319019318  0.797994759
     0.980095545  0.330690645  0.523174060
     0.624907355  0.622175389  0.519744533
     0.366930763  0.993774061  0.470949376
     0.629199121  0.647448574  0.854913647
     0.698908903  0.705488945  0.203320788
     0.329899221  0.011202280  0.156233142
     0.012051457  0.649542590  0.487067998
     0.330372467  0.329167129  0.822652327
     0.345337306  0.339354117  0.180184508
     0.688783559  0.990192033  0.836578564
     0.984737843  0.687335704  0.213321871
     0.639072763  0.999770323  0.514307963
     0.332881702  0.335439210  0.478359215
     0.038760026  0.706191945  0.828837646
     0.734538055  0.067007343  0.147381782
     0.126571153  0.255407098  0.115580348
     0.452013180  0.920629915  0.825593657
     0.084501723  0.527560396  0.809722777
     0.188819228  0.393004836  0.502528496
     0.606317839  0.801585625  0.528283623
     0.415798085  0.199730709  0.473868798
     0.856323850  0.709230745  0.876792189
     0.760302738  0.898947250  0.151906608
     0.238928124  0.121883084  0.846801873
     0.922790023  0.467087838  0.182263596
     0.762272016  0.555116535  0.502850863
     0.563361450  0.097605971  0.166829013
     0.215402406  0.763858414  0.521104046
     0.459228134  0.558747360  0.755306731
     0.546449809  0.466715532  0.192696473
     0.893780489  0.090637940  0.863584917
     0.123706353  0.903257360  0.155185597
     0.794741957  0.210641421  0.461654273
     0.982831313  0.267009934  0.998242942
     0.368412562  0.937230452  0.662757259
     0.119238744  0.443709124  0.661358571
     0.634776189  0.716024817  0.689971424
     0.436105497  0.111466879  0.324280033
     0.728473718  0.750420111  0.029144945
     0.235533215  0.007391226  0.008227321
     0.942640565  0.368576236  0.359119686
     0.659508936  0.566171742  0.357551047
     0.076342095  0.636010876  0.647974662
     0.303670747  0.395340090  0.638525043
     0.444137340  0.334685543  0.325322650
     0.752201204  0.982847057  0.996590966
     0.998714300  0.734695909  0.010597931
     0.641739127  0.042136099  0.318841717
     0.575012172  0.898448570  0.668285567
     0.290511754  0.257596931  0.987615412
     0.854270313  0.529522556  0.335778944

  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
                43          43
                44          44
                45          45
                46          46
                47          47
                48          48
                49          49
                50          50
                51          51
                52          52
                53          53
                54          54
                55          55
                56          56
                57          57
                58          58
                59          59
                60          60
                61          61
                62          62
                63          63
                64          64
                65          65
                66          66
                67          67
                68          68
                69          69
                70          70
                71          71
                72          72
                73          73
                74          74
                75          75
                76          76
                77          77
                78          78
                79          79
                80          80
                81          81
                82          82
                83          83
                84          84
                85          85
                86          86
                87          87
                88          88
                89          89
                90          90
                91          91
                92          92
                93          93
                94          94
                95          95
                96          96
                97          97
                98          98
                99          99
               100         100
               101         101
               102         102
               103         103
               104         104
               105         105
               106         106
               107         107
               108         108
               109         109

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

 
 
 KPOINTS: Automatic kpoint scheme                 

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

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.072219285  0.041707703 -0.000822620     1.000000000 -0.000000000  0.000000000
    -0.000923849  0.085098950  0.000307531    -0.000000000  1.000000000  0.000000000
    -0.000973779  0.000214905  0.071367446    -0.000000000 -0.000000000  1.000000000

  Length of vectors
     0.083401645  0.085104521  0.071374413

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

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


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




 Dimension of arrays:
   k-points           NKPTS =      1   k-points in BZ     NKDIM =      1   number of bands    NBANDS=    520
   number of dos      NEDOS =    301   number of ions     NIONS =    109
   non local maximal  LDIM  =     11   non local SUM 2l+1 LMDIM =     41
   total plane-waves  NPLWV = 592704
   max r-space proj   IRMAX =   2721   max aug-charges    IRDMAX=   9842
   dimension x,y,z NGX =    84 NGY =   84 NGZ =   84
   dimension x,y,z NGXF=   168 NGYF=  168 NGZF=  168
   support grid    NGXF=   168 NGYF=  168 NGZF=  168
   ions per type =               1   8  14  14  72
   NGX,Y,Z   is equivalent  to a cutoff of  10.15, 10.35,  9.96 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  20.29, 20.71, 19.93 a.u.

 SYSTEM =  template_dft_relaxation                 
 POSCAR =  output of label_atoms.sh on [CONTCAR_SAP

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = normal    normal or accurate (medium, high low for compatibility)
   ISTART =      1    job   : 0-new  1-cont  2-samecut
   ICHARG =      0    charge: 1-file 2-atom 10-const
   ISPIN  =      2    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      T    aspherical Exc in radial PAW
 Electronic Relaxation 1
   ENCUT  =  600.0 eV  44.10 Ry    6.64 a.u.  27.49 26.94 27.99*2*pi/ulx,y,z
   ENINI  =  600.0     initial cutoff
   ENAUG  = 1153.8 eV  augmentation charge cutoff
   NELM   =    200;   NELMIN=  2; NELMDL=  5     # of ELM steps 
   EDIFF  = 0.1E-06   stopping-criterion for ELM
   LREAL  =      T    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   =   -0.00050  -0.00050  -0.00050  -0.00050
   ROPT   =   -0.00050
 Ionic relaxation
   EDIFFG = -.3E-01   stopping-criterion for IOM
   NSW    =     15    number of steps for IOM
   NBLOCK =      1;   KBLOCK =     15    inner block; outer block 
   IBRION =      2    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      1    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      3    stress and relaxation
   IWAVPR =     11    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      2    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.5000    time-step for ionic-motion
   TEIN   =    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 = 0.13E+47 mass=  -0.433E-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 =  63.55 28.09 26.98 30.97 16.00
  Ionic Valenz
   ZVAL   =  19.00 12.00 11.00  5.00  6.00
  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 =     771.0000    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 =     0;   SIGMA  =   0.05  broadening in eV -4-tet -1-fermi 0-gaus

 Electronic relaxation 2 (details)
   IALGO  =     58    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 =  0.48E-10  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.01     timestep for ELM

  volume/ion in A,a.u.               =      20.79       140.30
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.142867  2.159705 17.771175  1.306145
  Thomas-Fermi vector in A             =   2.279564
 
 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
   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

 Exchange correlation treatment:
   GGA     =    --    GGA type
   LEXCH   =     8    internal setting for exchange type
   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

 vdW DFT:
   LUSE_VDW   =     T    switch on vdW DFT
   IVDW_NL    =     2    kernel type
   LSPIN_VDW  =     F    use spin-polarized vdW DFT
   Zab_VDW    =-.8491    correlation parameter
   PARAM1     =0.1234
   PARAM2     =1.0000
   PARAM3     =0.0000
   -- rVV10 --
   BPARAM     =11.9500
   CPARAM     = 0.0093

 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


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


 conjugate gradient relaxation of ions
 charge density and potential will be updated during run
 spin polarized calculation
 Conjugate gradient for all bands (Freysoldt, et al. PRB 79, 241103 (2009))
 preconditioned conjugated gradient                                        
 perform sub-space diagonalisation
    before 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          134
 real space projection scheme for non local part
 use partial core corrections
 no Harris-corrections to forces 
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Gauss-broadening in eV      SIGMA  =   0.05


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


  energy-cutoff  :      600.00
  volume of cell :     2266.17
      direct lattice vectors                 reciprocal lattice vectors
    13.762953693  0.148735971  0.187341869     0.072219285  0.041707703 -0.000822620
    -6.745812005 11.678252256 -0.127209954    -0.000923849  0.085098950  0.000307531
     0.187707943 -0.048608660 14.014698405    -0.000973779  0.000214905  0.071367446

  length of vectors
    13.765032282 13.487169375 14.016039685     0.083401645  0.085104521  0.071374413


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      600.00
  volume of cell :     2266.11
      direct lattice vectors                 reciprocal lattice vectors
    13.761819335  0.148896639  0.186095539     0.072224610  0.041706008 -0.000816335
    -6.745178588 11.678523385 -0.126542457    -0.000924858  0.085096420  0.000307162
     0.186450022 -0.048561854 14.015033899    -0.000967369  0.000214556  0.071365563

  length of vectors

 
 k-points in units of 2pi/SCALE and weight: Automatic kpoint scheme                 
   0.00000000  0.00000000  0.00000000       1.000
 
 k-points in reciprocal lattice and weights: Automatic kpoint scheme                 
   0.00000000  0.00000000  0.00000000       1.000
 
 position of ions in fractional coordinates (direct lattice) 
   0.39257519  0.67557314  0.51303018
   0.10217229  0.43209319  0.54916380
   0.00493451  0.23455362  0.10137032
   0.67298831  0.74229502  0.57920426
   0.43857946  0.32306983  0.43821597
   0.33693068  0.88599611  0.77126932
   0.88853179  0.55771976  0.22302620
   0.66992494  0.11712495  0.22326808
   0.98752969  0.76245705  0.90127845
   0.19266878  0.98248685  0.88942837
   0.75856865  0.74308827  0.90710521
   0.00218560  0.77995763  0.12485747
   0.24029950  0.23906722  0.10541242
   0.00858710  0.22588623  0.88908179
   0.89371485  0.34392480  0.23741324
   0.45394482  0.11751109  0.19877443
   0.33065703  0.43606007  0.75920114
   0.66407237  0.10416164  0.42938196
   0.34097232  0.88485964  0.55152751
   0.67830471  0.56880918  0.23020442
   0.55514476  0.89441851  0.79371510
   0.12183168  0.66714484  0.77043912
   0.87822610  0.54376019  0.45242644
   0.11091030  0.43841884  0.77370349
   0.44753868  0.10960615  0.43013984
   0.65667705  0.54223835  0.46162146
   0.10714331  0.65537672  0.54409948
   0.45288474  0.34822065  0.21256232
   0.56060770  0.66820233  0.78428168
   0.88944684  0.33158051  0.45647424
   0.22525050  0.00646519  0.11574786
   0.30828050  0.42219966  0.53396432
   0.56702756  0.88888046  0.56236187
   0.24675161  0.23023757  0.88600502
   0.77511670  0.78817063  0.12800577
   0.78404675  0.98641270  0.88433149
   0.79631150  0.01344194  0.10044353
   0.92170864  0.08495721  0.10038667
   0.26439269  0.74782820  0.75959553
   0.22597109  0.46200761  0.80404061
   0.12873934  0.55441228  0.50607698
   0.39147199  0.54039431  0.50361793
   0.56708606  0.15037147  0.45932499
   0.78674361  0.87807389  0.86292758
   0.89628147  0.82567020  0.13689868
   0.05002585  0.89977459  0.88692090
   0.75205483  0.24664954  0.24953323
   0.55598412  0.42060009  0.48417093
   0.47498090  0.25562892  0.17326995
   0.53005135  0.75614398  0.81970061
   0.44353488  0.83385429  0.52649980
   0.85786896  0.41539006  0.50273722
   0.13167682  0.22166960  0.88221155
   0.21925697  0.11183303  0.15168188
   0.77567365  0.54515006  0.17596217
   0.95760576  0.27311406  0.18857606
   0.26667619  0.93376461  0.82580206
   0.01981766  0.31901932  0.79799476
   0.98009554  0.33069064  0.52317406
   0.62490735  0.62217539  0.51974453
   0.36693076  0.99377406  0.47094938
   0.62919912  0.64744857  0.85491365
   0.69890890  0.70548894  0.20332079
   0.32989922  0.01120228  0.15623314
   0.01205146  0.64954259  0.48706800
   0.33037247  0.32916713  0.82265233
   0.34533731  0.33935412  0.18018451
   0.68878356  0.99019203  0.83657856
   0.98473784  0.68733570  0.21332187
   0.63907276  0.99977032  0.51430796
   0.33288170  0.33543921  0.47835921
   0.03876003  0.70619194  0.82883765
   0.73453806  0.06700734  0.14738178
   0.12657115  0.25540710  0.11558035
   0.45201318  0.92062992  0.82559366
   0.08450172  0.52756040  0.80972278
   0.18881923  0.39300484  0.50252850
   0.60631784  0.80158562  0.52828362
   0.41579808  0.19973071  0.47386880
   0.85632385  0.70923074  0.87679219
   0.76030274  0.89894725  0.15190661
   0.23892812  0.12188308  0.84680187
   0.92279002  0.46708784  0.18226360
   0.76227202  0.55511654  0.50285086
   0.56336145  0.09760597  0.16682901
   0.21540241  0.76385841  0.52110405
   0.45922813  0.55874736  0.75530673
   0.54644981  0.46671553  0.19269647
   0.89378049  0.09063794  0.86358492
   0.12370635  0.90325736  0.15518560
   0.79474196  0.21064142  0.46165427
   0.98283131  0.26700993  0.99824294
   0.36841256  0.93723045  0.66275726
   0.11923874  0.44370912  0.66135857
   0.63477619  0.71602482  0.68997142
   0.43610550  0.11146688  0.32428003
   0.72847372  0.75042011  0.02914494
   0.23553321  0.00739123  0.00822732
   0.94264056  0.36857624  0.35911969
   0.65950894  0.56617174  0.35755105
   0.07634210  0.63601088  0.64797466
   0.30367075  0.39534009  0.63852504
   0.44413734  0.33468554  0.32532265
   0.75220120  0.98284706  0.99659097
   0.99871430  0.73469591  0.01059793
   0.64173913  0.04213610  0.31884172
   0.57501217  0.89844857  0.66828557
   0.29051175  0.25759693  0.98761541
   0.85427031  0.52952256  0.33577894
 
 position of ions in cartesian coordinates  (Angst):
   0.94200461  7.92296587  7.17756933
  -1.40554456  5.03459580  7.66053961
  -1.49531325  2.73498282  1.39176137
   4.36364562  8.74065166  8.14902465
   3.93903699  3.81682248  6.18253125
  -1.19482843 10.35950941 10.75952061
   8.50841303  6.63450767  3.22115666
   8.47195216  1.45660389  3.23964031
   8.61711052  9.00723703 12.71915919
  -3.80902736 11.45915215 12.37618319
   5.59768231  8.74670551 12.76038932
  -5.20793050  9.10279793  1.65103084
   1.71431510  2.82250458  1.49192966
  -1.23871447  2.59601648 12.43308693
  10.02466839  4.13782776  3.45095445
   5.49222538  1.43017988  2.85585794
   1.75174619  5.10469639 10.64644975
   8.51754082  1.29432565  6.12881685
  -1.17278443 10.35751988  7.68080713
   5.54160769  6.73239549  3.28096219
   1.75583910 10.48923357 11.11390068
  -2.67905232  7.77175646 10.73542858
   8.50380519  6.45880064  6.43597694
  -1.28580754  5.09885350 10.80822801
   5.50081237  1.32566479  6.09817985
   5.46662782  6.40762893  6.52353049
  -2.84430793  7.64314283  7.56209206
   3.92390037  4.12363645  3.01954396
   3.35526643  7.84869499 11.01149455
  10.09031977  3.98238497  6.52179913
   3.07822604  0.10337862  1.66354780
   1.49500007  4.95045119  7.48739476
   1.91331339 10.43757193  7.87448561
   2.00920183  2.68240572 12.43403154
   5.37507210  9.31352097  1.83891095
   4.30264060 11.59320608 12.41504242
  10.88777553  0.27053609  1.55515828
  12.13117140  1.12436324  1.56875619
  -1.26330201  8.73572810 10.59990296
   0.14433790  5.38996814 11.25194857
  -1.87313276  6.46911488  7.04610771
   1.83694552  6.34460689  7.06264898
   6.87662044  1.81809488  6.52441147
   5.06657281 10.32943968 12.12936007
   6.79136131  9.76903973  1.98147128
  -5.21472470 10.47212319 12.32484053
   8.73348369  2.98016365  3.60664806
   4.90557734  4.97103386  6.83616410
   4.84523965  3.04752339  2.48479135
   2.34813135  8.86943325 11.49096860
   0.57815397  9.77833789  7.35575399
   9.09903532  4.95418844  7.15358357
   0.48251871  2.56541545 12.36039875
   2.29169084  1.33125269  2.15262556
   7.03111024  6.47321722  2.54202432
  11.37250488  3.32275883  2.78749349
  -2.47373888 10.90426190 11.50454228
  -1.72950487  3.68974621 11.14678612
  11.35643660  3.98223344  7.47367246
   4.50105295  7.33360326  7.32198729
  -1.56536096 11.63722775  6.54253701
   4.45254609  7.61309610 12.01687037
   4.89812000  8.33294760  2.89066921
   4.49414544  0.17229665  2.24993926
  -4.12440203  7.56363898  6.74574056
   2.48081977  3.85324701 11.54924352
   2.49746434  4.00566854  2.54675845
   2.95707937 11.62549427 11.72747198
   8.95630611  8.16297638  3.08668837
   2.14780589 11.74562332  7.20041533
   2.40841742  3.94360279  6.72375160
  -4.07480624  8.21256400 11.53333637
   9.68505903  0.88461686  2.19459695
   0.04076000  2.99591600  1.61104546
   0.16561062 10.77844800 11.53801381
  -2.24383856  6.13419229 11.29674028
   0.04190214  4.59326659  7.02816493
   3.03654145  9.42562124  7.41535469
   4.46421291  2.37131561  6.69361695
   7.16578908  8.36732201 12.35818219
   4.42839631 10.60383314  2.15700680
   2.62510777  1.41775670 11.89692936
   9.58364194  5.58316207  2.66782831
   6.84079178  6.57172529  7.11949231
   7.12640116  1.21554992  2.43118303
  -2.09045656  8.92723917  7.24629954
   2.69290797  6.55678191 10.60035047
   4.40855884  5.52233173  2.74358502
  11.85173473  1.14945233 12.25879461
  -4.36150996 10.55932352  2.08315139
   9.60370550  2.55568997  6.59203816
  11.91284115  3.21586849 14.14023289
  -1.12753059 10.96779409  9.23813716
  -1.22795877  5.16733441  9.23463510
   4.03573960  8.42279390  9.69757609
   5.31103509  1.35084009  4.61220799
   4.96922780  8.87052890  0.44947033
   3.19331724  0.12094895  0.15848841
  10.55458206  4.42707449  5.16266357
   5.32461799  6.69260904  5.06250104
  -3.11808709  7.40735308  9.01456461
   1.63237273  4.63101022  8.95533495
   3.91598154  3.95878790  4.59992901
   3.90947691 11.54137228 13.98281268
   8.79112749  8.72799375  0.24216718
   8.60783281  0.57202721  4.58333499
   1.97854326 10.54534957  9.35925293
   2.44598260  3.00348483 13.86278826
   8.24825151  6.29463694  4.79852069
 


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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:   75571

 maximum and minimum number of plane-waves per node :      1893     1886

 maximum number of plane-waves:     75571
 maximum index in each direction: 
   IXMAX=   27   IYMAX=   26   IZMAX=   27
   IXMIN=  -27   IYMIN=  -26   IZMIN=  -27


 real space projection operators:
  total allocation   :      44355.39 KBytes
  max/ min on nodes  :       1628.11        945.09


 parallel 3D FFT for wavefunctions:
    minimum data exchange during FFTs selected (reduces bandwidth)
 parallel 3D FFT for charge:
    minimum data exchange during FFTs selected (reduces bandwidth)


 total amount of memory used by VASP MPI-rank0    55489. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       7003. kBytes
   fftplans  :       1592. kBytes
   grid      :       6477. kBytes
   one-center:        484. kBytes
   wavefun   :       9933. kBytes
 
     INWAV:  cpu time      2.7357: real time      2.7425
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 55   NGY = 53   NGZ = 55
  (NGX  =168   NGY  =168   NGZ  =168)
  gives a total of 160325 points

 charge density for first step will be calculated from the start-wavefunctions


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


 Maximum index for non-local projection operator          399
 Maximum index for augmentation-charges          347 (set IRDMAX)


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


 initial charge from wavefunction
 First call to EWALD:  gamma=   0.135
 Maximum number of real-space cells 3x 3x 3
 Maximum number of reciprocal cells 3x 3x 3

    FEWALD:  cpu time      0.0037: real time      0.0037


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




--------------------------------------- Iteration      1(   1)  ---------------------------------------


    POTLOK:  cpu time      0.4955: real time      0.4972
    SETDIJ:  cpu time      1.7359: real time      1.7403
    TRIAL :  cpu time      2.2514: real time      2.2602
    CORREC:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      4.4909: real time      4.5062

 eigenvalue-minimisations  :  2090
 total energy-change (2. order) :-0.1002873E+04  (-0.2719325E-03)
 number of electron     771.0000121 magnetization      -1.0000001
 augmentation part      164.0894400 magnetization      -0.0605818

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1010.09215875
  Ewald energy   TEWEN  =     -5423.81267580
  -Hartree energ DENC   =    -64289.46365975
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.87808552
  PAW double counting   =     84667.34520699   -92101.74467672
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21651.44421603
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.87293544 eV

  energy without entropy =    -1002.87293544  energy(sigma->0) =    -1002.87293544


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




--------------------------------------- Iteration      1(   2)  ---------------------------------------


    TRIAL :  cpu time      2.5761: real time      2.5822
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.5772: real time      2.5836

 eigenvalue-minimisations  :  2970
 total energy-change (2. order) :-0.2627043E-05  (-0.2628042E-05)
 number of electron     771.0000121 magnetization      -1.0000001
 augmentation part      164.0894400 magnetization      -0.0605818

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1010.09215875
  Ewald energy   TEWEN  =     -5423.81267580
  -Hartree energ DENC   =    -64289.46365975
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.87808552
  PAW double counting   =     84667.34520699   -92101.74467672
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21651.44421866
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.87293807 eV

  energy without entropy =    -1002.87293807  energy(sigma->0) =    -1002.87293807


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




--------------------------------------- Iteration      1(   3)  ---------------------------------------


    TRIAL :  cpu time      2.4293: real time      2.4351
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.4303: real time      2.4364

 eigenvalue-minimisations  :  2790
 total energy-change (2. order) :-0.2143497E-06  (-0.2141557E-06)
 number of electron     771.0000121 magnetization      -1.0000001
 augmentation part      164.0894400 magnetization      -0.0605818

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1010.09215875
  Ewald energy   TEWEN  =     -5423.81267580
  -Hartree energ DENC   =    -64289.46365975
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.87808552
  PAW double counting   =     84667.34520699   -92101.74467672
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21651.44421887
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.87293828 eV

  energy without entropy =    -1002.87293828  energy(sigma->0) =    -1002.87293828


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




--------------------------------------- Iteration      1(   4)  ---------------------------------------


    TRIAL :  cpu time      1.8485: real time      1.8529
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.8492: real time      1.8542

 eigenvalue-minimisations  :  1750
 total energy-change (2. order) :-0.2866727E-07  (-0.2874373E-07)
 number of electron     771.0000121 magnetization      -1.0000001
 augmentation part      164.0894400 magnetization      -0.0605818

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1010.09215875
  Ewald energy   TEWEN  =     -5423.81267580
  -Hartree energ DENC   =    -64289.46365975
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.87808552
  PAW double counting   =     84667.34520699   -92101.74467672
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21651.44421890
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.87293831 eV

  energy without entropy =    -1002.87293831  energy(sigma->0) =    -1002.87293831


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




--------------------------------------- Iteration      1(   5)  ---------------------------------------


    TRIAL :  cpu time      1.7181: real time      1.7222
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1617: real time      0.1621
    --------------------------------------------
      LOOP:  cpu time      1.8808: real time      1.8856

 eigenvalue-minimisations  :  1430
 total energy-change (2. order) :-0.4714821E-08  (-0.5201336E-08)
 number of electron     771.0000121 magnetization      -1.0000001
 augmentation part      164.0898522 magnetization      -0.0605844

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1010.09215875
  Ewald energy   TEWEN  =     -5423.81267580
  -Hartree energ DENC   =    -64289.46365975
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.87808552
  PAW double counting   =     84667.34520699   -92101.74467672
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21651.44421890
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.87293832 eV

  energy without entropy =    -1002.87293832  energy(sigma->0) =    -1002.87293832


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




--------------------------------------- Iteration      1(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4336: real time      0.4346
    SETDIJ:  cpu time      1.7764: real time      1.7806
    TRIAL :  cpu time      1.8016: real time      1.8073
    CORREC:  cpu time      2.5909: real time      2.5972
    CHARGE:  cpu time      0.1369: real time      0.1372
    --------------------------------------------
      LOOP:  cpu time      6.7403: real time      6.7581

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5778376E-05  ( 0.5998929E-09)
 number of electron     771.0000121 magnetization      -1.0000001
 augmentation part      164.0898278 magnetization      -0.0605844

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1010.09215875
  Ewald energy   TEWEN  =     -5423.81267580
  -Hartree energ DENC   =    -64289.47336700
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.87872705
  PAW double counting   =     84667.47880944   -92101.89819787
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21651.41524026
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.87294410 eV

  energy without entropy =    -1002.87294410  energy(sigma->0) =    -1002.87294410


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




--------------------------------------- Iteration      1(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4175: real time      0.4185
    SETDIJ:  cpu time      1.7859: real time      1.7901
    TRIAL :  cpu time      1.7916: real time      1.7960
    CORREC:  cpu time      2.6304: real time      2.6366
    CHARGE:  cpu time      0.1371: real time      0.1374
    --------------------------------------------
      LOOP:  cpu time      6.7635: real time      6.7800

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1204462E-06  ( 0.1393915E-09)
 number of electron     771.0000121 magnetization      -1.0000001
 augmentation part      164.0898158 magnetization      -0.0605845

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1010.09215875
  Ewald energy   TEWEN  =     -5423.81267580
  -Hartree energ DENC   =    -64289.47093284
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.87862866
  PAW double counting   =     84667.47624598   -92101.89375961
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21651.41945095
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.87294422 eV

  energy without entropy =    -1002.87294422  energy(sigma->0) =    -1002.87294422


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




--------------------------------------- Iteration      1(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4186: real time      0.4196
    SETDIJ:  cpu time      1.7988: real time      1.8031
    TRIAL :  cpu time      1.7736: real time      1.7780
    CORREC:  cpu time      2.6453: real time      2.6516
    CHARGE:  cpu time      0.1512: real time      0.1516
    --------------------------------------------
      LOOP:  cpu time      6.7887: real time      6.8051

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1263543E-06  ( 0.1071105E-09)
 number of electron     771.0000121 magnetization      -1.0000001
 augmentation part      164.0898075 magnetization      -0.0605845

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1010.09215875
  Ewald energy   TEWEN  =     -5423.81267580
  -Hartree energ DENC   =    -64289.47032375
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.87860146
  PAW double counting   =     84667.47562934   -92101.89238336
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21651.42079259
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.87294434 eV

  energy without entropy =    -1002.87294434  energy(sigma->0) =    -1002.87294434


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




--------------------------------------- Iteration      1(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4918: real time      0.4930
    SETDIJ:  cpu time      1.7698: real time      1.7740
    TRIAL :  cpu time      1.8096: real time      1.8140
    CORREC:  cpu time      2.8687: real time      2.8754
    CHARGE:  cpu time      0.1364: real time      0.1367
    --------------------------------------------
      LOOP:  cpu time      7.0769: real time      7.0942

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1309236E-06  ( 0.9476194E-10)
 number of electron     771.0000121 magnetization      -1.0000001
 augmentation part      164.0898010 magnetization      -0.0605846

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1010.09215875
  Ewald energy   TEWEN  =     -5423.81267580
  -Hartree energ DENC   =    -64289.47006232
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.87858798
  PAW double counting   =     84667.47536687   -92101.89164193
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21651.42151961
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.87294447 eV

  energy without entropy =    -1002.87294447  energy(sigma->0) =    -1002.87294447


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




--------------------------------------- Iteration      1(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4199: real time      0.4209
    SETDIJ:  cpu time      1.7776: real time      1.7818
    TRIAL :  cpu time      1.7710: real time      1.7754
    CORREC:  cpu time      2.5682: real time      2.5742
    CHARGE:  cpu time      0.1378: real time      0.1381
    --------------------------------------------
      LOOP:  cpu time      6.6756: real time      6.6917

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1313747E-06  ( 0.8841716E-10)
 number of electron     771.0000121 magnetization      -1.0000001
 augmentation part      164.0897957 magnetization      -0.0605846

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1010.09215875
  Ewald energy   TEWEN  =     -5423.81267580
  -Hartree energ DENC   =    -64289.46989989
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.87857850
  PAW double counting   =     84667.47519246   -92101.89111067
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21651.42202954
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.87294460 eV

  energy without entropy =    -1002.87294460  energy(sigma->0) =    -1002.87294460


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




--------------------------------------- Iteration      1(  11)  ---------------------------------------


    POTLOK:  cpu time      0.4251: real time      0.4261
    SETDIJ:  cpu time      1.7739: real time      1.7781
    TRIAL :  cpu time      1.7528: real time      1.7572
    CORREC:  cpu time      2.5942: real time      2.6003
    CHARGE:  cpu time      0.1551: real time      0.1555
    --------------------------------------------
      LOOP:  cpu time      6.7026: real time      6.7192

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1267908E-06  ( 0.8592678E-10)
 number of electron     771.0000121 magnetization      -1.0000001
 augmentation part      164.0897913 magnetization      -0.0605846

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1010.09215875
  Ewald energy   TEWEN  =     -5423.81267580
  -Hartree energ DENC   =    -64289.46977207
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.87857049
  PAW double counting   =     84667.47504493   -92101.89067716
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21651.42243547
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.87294473 eV

  energy without entropy =    -1002.87294473  energy(sigma->0) =    -1002.87294473


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




--------------------------------------- Iteration      1(  12)  ---------------------------------------


    POTLOK:  cpu time      0.4364: real time      0.4374
    SETDIJ:  cpu time      1.7699: real time      1.7740
    TRIAL :  cpu time      1.7412: real time      1.7455
    CORREC:  cpu time      2.6099: real time      2.6160
    CHARGE:  cpu time      0.1410: real time      0.1413
    --------------------------------------------
      LOOP:  cpu time      6.6993: real time      6.7154

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1179724E-06  ( 0.8517768E-10)
 number of electron     771.0000121 magnetization      -1.0000001
 augmentation part      164.0897875 magnetization      -0.0605847

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1010.09215875
  Ewald energy   TEWEN  =     -5423.81267580
  -Hartree energ DENC   =    -64289.46965940
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.87856319
  PAW double counting   =     84667.47490551   -92101.89029977
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21651.42277892
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.87294485 eV

  energy without entropy =    -1002.87294485  energy(sigma->0) =    -1002.87294485


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




--------------------------------------- Iteration      1(  13)  ---------------------------------------


    POTLOK:  cpu time      0.4425: real time      0.4435
    SETDIJ:  cpu time      1.7715: real time      1.7757
    TRIAL :  cpu time      1.8393: real time      1.8439
    CORREC:  cpu time      2.6451: real time      2.6513
    CHARGE:  cpu time      0.1569: real time      0.1573
    --------------------------------------------
      LOOP:  cpu time      6.8563: real time      6.8730

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1074077E-06  ( 0.8557083E-10)
 number of electron     771.0000121 magnetization      -1.0000001
 augmentation part      164.0897842 magnetization      -0.0605847

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1010.09215875
  Ewald energy   TEWEN  =     -5423.81267580
  -Hartree energ DENC   =    -64289.46955580
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.87855636
  PAW double counting   =     84667.47476939   -92101.88996143
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21651.42307802
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.87294496 eV

  energy without entropy =    -1002.87294496  energy(sigma->0) =    -1002.87294496


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




--------------------------------------- Iteration      1(  14)  ---------------------------------------


    POTLOK:  cpu time      0.4275: real time      0.4285
    SETDIJ:  cpu time      1.7870: real time      1.7912
    TRIAL :  cpu time      1.7596: real time      1.7640
    CORREC:  cpu time      2.6290: real time      2.6352
    EDDIAG:  cpu time      0.4707: real time      0.4722
    CHARGE:  cpu time      0.1444: real time      0.1447
    --------------------------------------------
      LOOP:  cpu time      7.2189: real time      7.2370

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9629002E-07  ( 0.8589779E-10)
 number of electron     771.0000121 magnetization      -1.0000001
 augmentation part      164.0897813 magnetization      -0.0605847

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1010.09215875
  Ewald energy   TEWEN  =     -5423.81267580
  -Hartree energ DENC   =    -64289.46945893
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.87854990
  PAW double counting   =     84667.47463623   -92101.88965393
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21651.42334286
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.87294505 eV

  energy without entropy =    -1002.87294505  energy(sigma->0) =    -1002.87294505


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


  average scaling for gradient   0.7913


 average (electrostatic) potential at core
  the test charge radii are     0.8846  0.8164  0.8588  1.0220  0.6768
  (the norm of the test charge is              1.0000)
       1 -88.2276       2 -54.5095       3 -51.8589       4 -54.6112       5 -54.8652
       6 -50.8389       7 -50.6103       8 -52.1542       9 -50.3159      10-103.6844
      11-105.2123      12-103.8714      13-104.7946      14-105.3919      15-104.0444
      16-105.1812      17-106.0672      18-105.7340      19-105.9797      20-105.4003
      21-105.5171      22-104.3108      23-105.5176      24 -85.2023      25 -85.5233
      26 -86.2212      27 -85.4334      28 -85.2172      29 -85.5684      30 -85.1785
      31 -83.7359      32 -86.0479      33 -86.1232      34 -84.2806      35 -85.3137
      36 -85.6351      37 -86.3362      38-126.0618      39-122.9905      40-125.4165
      41-126.5789      42-125.7841      43-125.5453      44-125.4977      45-124.9971
      46-122.3304      47-123.5492      48-127.0776      49-125.2221      50-125.5092
      51-126.8749      52-125.2820      53-124.7656      54-124.2031      55-123.0552
      56-123.3934      57-122.6314      58-125.2959      59-126.3994      60-127.0399
      61-125.6762      62-125.3688      63-125.3411      64-124.1921      65-125.4524
      66-124.8336      67-125.0485      68-125.5614      69-122.5079      70-125.9898
      71-127.0415      72-122.5536      73-126.3550      74-123.6451      75-123.1909
      76-124.8949      77-126.8867      78-127.0765      79-126.6497      80-122.8313
      81-127.0229      82-124.1350      83-122.6097      84-125.9358      85-123.7162
      86-125.7435      87-125.8405      88-125.2220      89-125.6309      90-123.9331
      91-125.5019      92-123.7005      93-123.3517      94-126.5756      95-126.7747
      96-125.4070      97-125.4298      98-123.9417      99-124.9461     100-125.9783
     101-125.1138     102-126.0441     103-126.6221     104-127.1851     105-122.3485
     106-123.9760     107-125.9708     108-124.5519     109-123.2479
 
 
 
 E-fermi :  -0.7439     XC(G=0):  -6.7478     alpha+bet : -6.2056

 Fermi energy:        -0.7438505526

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.8215      1.00000
      2    -140.4663      1.00000
      3    -140.4560      1.00000
      4    -138.0864      1.00000
      5    -137.7843      1.00000
      6    -136.7707      1.00000
      7    -136.5366      1.00000
      8    -136.2490      1.00000
      9    -115.5564      1.00000
     10    -106.8903      1.00000
     11    -106.8066      1.00000
     12    -106.5572      1.00000
     13    -106.3408      1.00000
     14    -106.3381      1.00000
     15    -106.2269      1.00000
     16    -106.2163      1.00000
     17    -106.0334      1.00000
     18    -106.0020      1.00000
     19    -105.6168      1.00000
     20    -105.1330      1.00000
     21    -104.8678      1.00000
     22    -104.6965      1.00000
     23    -104.5066      1.00000
     24     -95.0545      1.00000
     25     -95.0479      1.00000
     26     -95.0244      1.00000
     27     -94.6943      1.00000
     28     -94.6837      1.00000
     29     -94.6752      1.00000
     30     -94.6667      1.00000
     31     -94.6620      1.00000
     32     -94.6002      1.00000
     33     -92.3779      1.00000
     34     -92.2719      1.00000
     35     -92.2543      1.00000
     36     -92.0832      1.00000
     37     -91.9608      1.00000
     38     -91.9495      1.00000
     39     -90.9984      1.00000
     40     -90.9845      1.00000
     41     -90.9735      1.00000
     42     -90.7833      1.00000
     43     -90.7497      1.00000
     44     -90.7210      1.00000
     45     -90.4743      1.00000
     46     -90.4625      1.00000
     47     -90.4552      1.00000
     48     -71.5706      1.00000
     49     -71.4287      1.00000
     50     -71.3883      1.00000
     51     -66.6463      1.00000
     52     -66.6194      1.00000
     53     -66.5928      1.00000
     54     -66.5807      1.00000
     55     -66.5364      1.00000
     56     -66.4820      1.00000
     57     -66.3188      1.00000
     58     -66.2971      1.00000
     59     -66.2410      1.00000
     60     -66.1116      1.00000
     61     -66.1015      1.00000
     62     -66.0847      1.00000
     63     -66.0752      1.00000
     64     -66.0259      1.00000
     65     -66.0017      1.00000
     66     -66.0017      1.00000
     67     -65.9659      1.00000
     68     -65.9587      1.00000
     69     -65.9560      1.00000
     70     -65.9098      1.00000
     71     -65.9033      1.00000
     72     -65.7996      1.00000
     73     -65.7810      1.00000
     74     -65.7764      1.00000
     75     -65.7305      1.00000
     76     -65.7034      1.00000
     77     -65.6869      1.00000
     78     -65.3674      1.00000
     79     -65.3504      1.00000
     80     -65.3187      1.00000
     81     -64.9124      1.00000
     82     -64.8756      1.00000
     83     -64.7953      1.00000
     84     -64.6389      1.00000
     85     -64.5964      1.00000
     86     -64.5510      1.00000
     87     -64.4738      1.00000
     88     -64.4302      1.00000
     89     -64.3677      1.00000
     90     -64.2763      1.00000
     91     -64.2395      1.00000
     92     -64.1896      1.00000
     93     -25.9879      1.00000
     94     -25.6854      1.00000
     95     -25.5287      1.00000
     96     -25.4370      1.00000
     97     -25.0041      1.00000
     98     -24.9383      1.00000
     99     -24.9155      1.00000
    100     -24.8710      1.00000
    101     -24.6432      1.00000
    102     -24.6097      1.00000
    103     -24.5989      1.00000
    104     -24.2421      1.00000
    105     -23.9284      1.00000
    106     -23.7015      1.00000
    107     -23.5991      1.00000
    108     -23.4553      1.00000
    109     -23.2222      1.00000
    110     -23.1862      1.00000
    111     -23.1506      1.00000
    112     -23.0946      1.00000
    113     -23.0740      1.00000
    114     -23.0168      1.00000
    115     -22.9914      1.00000
    116     -22.9443      1.00000
    117     -22.9141      1.00000
    118     -22.8471      1.00000
    119     -22.7322      1.00000
    120     -22.6812      1.00000
    121     -22.6568      1.00000
    122     -22.6446      1.00000
    123     -22.6128      1.00000
    124     -22.4913      1.00000
    125     -22.3573      1.00000
    126     -22.2639      1.00000
    127     -22.2416      1.00000
    128     -22.2376      1.00000
    129     -22.1912      1.00000
    130     -22.1445      1.00000
    131     -22.0445      1.00000
    132     -22.0375      1.00000
    133     -22.0072      1.00000
    134     -21.9884      1.00000
    135     -21.9288      1.00000
    136     -21.8746      1.00000
    137     -21.7921      1.00000
    138     -21.7751      1.00000
    139     -21.7508      1.00000
    140     -21.7299      1.00000
    141     -21.3179      1.00000
    142     -21.1750      1.00000
    143     -20.9842      1.00000
    144     -20.9475      1.00000
    145     -20.7668      1.00000
    146     -20.6950      1.00000
    147     -20.6533      1.00000
    148     -20.5847      1.00000
    149     -20.4484      1.00000
    150     -20.3510      1.00000
    151     -20.0559      1.00000
    152     -19.9050      1.00000
    153     -19.8928      1.00000
    154     -19.8522      1.00000
    155     -19.6291      1.00000
    156     -19.4144      1.00000
    157     -19.2490      1.00000
    158     -19.2113      1.00000
    159     -18.9830      1.00000
    160     -18.9219      1.00000
    161     -18.8498      1.00000
    162     -18.7991      1.00000
    163     -18.5860      1.00000
    164     -18.4114      1.00000
    165     -14.4462      1.00000
    166     -14.2952      1.00000
    167     -13.7810      1.00000
    168     -13.4224      1.00000
    169     -12.8661      1.00000
    170     -12.7972      1.00000
    171     -12.6695      1.00000
    172     -12.4920      1.00000
    173     -12.3154      1.00000
    174     -12.1764      1.00000
    175     -12.0491      1.00000
    176     -11.6230      1.00000
    177     -11.3599      1.00000
    178     -11.1904      1.00000
    179     -10.9054      1.00000
    180     -10.8129      1.00000
    181     -10.7912      1.00000
    182     -10.5924      1.00000
    183     -10.5249      1.00000
    184     -10.4777      1.00000
    185     -10.3665      1.00000
    186     -10.2685      1.00000
    187     -10.2572      1.00000
    188     -10.0479      1.00000
    189     -10.0097      1.00000
    190      -9.9739      1.00000
    191      -9.8400      1.00000
    192      -9.8339      1.00000
    193      -9.7419      1.00000
    194      -9.5937      1.00000
    195      -9.4784      1.00000
    196      -9.4346      1.00000
    197      -9.2993      1.00000
    198      -9.2849      1.00000
    199      -9.2186      1.00000
    200      -9.1713      1.00000
    201      -9.1247      1.00000
    202      -9.0814      1.00000
    203      -9.0013      1.00000
    204      -8.9321      1.00000
    205      -8.8602      1.00000
    206      -8.8358      1.00000
    207      -8.7403      1.00000
    208      -8.7084      1.00000
    209      -8.6540      1.00000
    210      -8.5511      1.00000
    211      -8.5270      1.00000
    212      -8.4760      1.00000
    213      -8.3056      1.00000
    214      -8.2677      1.00000
    215      -8.0776      1.00000
    216      -7.9682      1.00000
    217      -7.9353      1.00000
    218      -7.8548      1.00000
    219      -7.8152      1.00000
    220      -7.7849      1.00000
    221      -7.7278      1.00000
    222      -7.6662      1.00000
    223      -7.6391      1.00000
    224      -7.5996      1.00000
    225      -7.5263      1.00000
    226      -7.5080      1.00000
    227      -7.4395      1.00000
    228      -7.3624      1.00000
    229      -7.3531      1.00000
    230      -7.2998      1.00000
    231      -7.2720      1.00000
    232      -7.1883      1.00000
    233      -7.1174      1.00000
    234      -7.0154      1.00000
    235      -6.9721      1.00000
    236      -6.9378      1.00000
    237      -6.9222      1.00000
    238      -6.8491      1.00000
    239      -6.7927      1.00000
    240      -6.7796      1.00000
    241      -6.7312      1.00000
    242      -6.6433      1.00000
    243      -6.6097      1.00000
    244      -6.5469      1.00000
    245      -6.4639      1.00000
    246      -6.4538      1.00000
    247      -6.4411      1.00000
    248      -6.3991      1.00000
    249      -6.3204      1.00000
    250      -6.2793      1.00000
    251      -6.2168      1.00000
    252      -6.2072      1.00000
    253      -6.1807      1.00000
    254      -6.1584      1.00000
    255      -6.1471      1.00000
    256      -6.1087      1.00000
    257      -6.0791      1.00000
    258      -6.0322      1.00000
    259      -6.0148      1.00000
    260      -5.9654      1.00000
    261      -5.9362      1.00000
    262      -5.8974      1.00000
    263      -5.8569      1.00000
    264      -5.8523      1.00000
    265      -5.8210      1.00000
    266      -5.7857      1.00000
    267      -5.7845      1.00000
    268      -5.7579      1.00000
    269      -5.7287      1.00000
    270      -5.7010      1.00000
    271      -5.6799      1.00000
    272      -5.6582      1.00000
    273      -5.6257      1.00000
    274      -5.6037      1.00000
    275      -5.5621      1.00000
    276      -5.5402      1.00000
    277      -5.5258      1.00000
    278      -5.4827      1.00000
    279      -5.4451      1.00000
    280      -5.4352      1.00000
    281      -5.4322      1.00000
    282      -5.4082      1.00000
    283      -5.3813      1.00000
    284      -5.3668      1.00000
    285      -5.3306      1.00000
    286      -5.2956      1.00000
    287      -5.2917      1.00000
    288      -5.2658      1.00000
    289      -5.2461      1.00000
    290      -5.2226      1.00000
    291      -5.1782      1.00000
    292      -5.1412      1.00000
    293      -5.0893      1.00000
    294      -5.0468      1.00000
    295      -5.0061      1.00000
    296      -4.9631      1.00000
    297      -4.9316      1.00000
    298      -4.8855      1.00000
    299      -4.8559      1.00000
    300      -4.8283      1.00000
    301      -4.7697      1.00000
    302      -4.7333      1.00000
    303      -4.7166      1.00000
    304      -4.6470      1.00000
    305      -4.6165      1.00000
    306      -4.6004      1.00000
    307      -4.5659      1.00000
    308      -4.5322      1.00000
    309      -4.4910      1.00000
    310      -4.4769      1.00000
    311      -4.4358      1.00000
    312      -4.4084      1.00000
    313      -4.3827      1.00000
    314      -4.3634      1.00000
    315      -4.3246      1.00000
    316      -4.3150      1.00000
    317      -4.2612      1.00000
    318      -4.2272      1.00000
    319      -4.1951      1.00000
    320      -4.1772      1.00000
    321      -4.1559      1.00000
    322      -4.1297      1.00000
    323      -4.1068      1.00000
    324      -4.0692      1.00000
    325      -4.0092      1.00000
    326      -3.9756      1.00000
    327      -3.9727      1.00000
    328      -3.9137      1.00000
    329      -3.8883      1.00000
    330      -3.8857      1.00000
    331      -3.8636      1.00000
    332      -3.8280      1.00000
    333      -3.8049      1.00000
    334      -3.7769      1.00000
    335      -3.7581      1.00000
    336      -3.7268      1.00000
    337      -3.7157      1.00000
    338      -3.6964      1.00000
    339      -3.6628      1.00000
    340      -3.6020      1.00000
    341      -3.5588      1.00000
    342      -3.5579      1.00000
    343      -3.5075      1.00000
    344      -3.4974      1.00000
    345      -3.4507      1.00000
    346      -3.4026      1.00000
    347      -3.3484      1.00000
    348      -3.2845      1.00000
    349      -3.2236      1.00000
    350      -3.1665      1.00000
    351      -3.0915      1.00000
    352      -3.0556      1.00000
    353      -2.9956      1.00000
    354      -2.9847      1.00000
    355      -2.9613      1.00000
    356      -2.9234      1.00000
    357      -2.8845      1.00000
    358      -2.8589      1.00000
    359      -2.7978      1.00000
    360      -2.7604      1.00000
    361      -2.7370      1.00000
    362      -2.6688      1.00000
    363      -2.5758      1.00000
    364      -2.4910      1.00000
    365      -2.4508      1.00000
    366      -2.4285      1.00000
    367      -2.3899      1.00000
    368      -2.3418      1.00000
    369      -2.3176      1.00000
    370      -2.2458      1.00000
    371      -2.1672      1.00000
    372      -1.9767      1.00000
    373      -1.9416      1.00000
    374      -1.9022      1.00000
    375      -1.8516      1.00000
    376      -1.7992      1.00000
    377      -1.7755      1.00000
    378      -1.7268      1.00000
    379      -1.6864      1.00000
    380      -1.6348      1.00000
    381      -1.5130      1.00000
    382      -1.4632      1.00000
    383      -1.4333      1.00000
    384      -1.2941      1.00000
    385      -1.0306      1.00000
    386       0.6881      0.00000
    387       2.7696      0.00000
    388       3.8098      0.00000
    389       4.1480      0.00000
    390       4.2503      0.00000
    391       4.5223      0.00000
    392       4.6245      0.00000
    393       4.7260      0.00000
    394       4.9041      0.00000
    395       5.0103      0.00000
    396       5.1207      0.00000
    397       5.2838      0.00000
    398       5.3199      0.00000
    399       5.3437      0.00000
    400       5.4595      0.00000
    401       5.6087      0.00000
    402       5.6456      0.00000
    403       5.7202      0.00000
    404       5.7879      0.00000
    405       5.8280      0.00000
    406       5.8580      0.00000
    407       5.9119      0.00000
    408       5.9580      0.00000
    409       5.9995      0.00000
    410       6.0107      0.00000
    411       6.0358      0.00000
    412       6.0982      0.00000
    413       6.1217      0.00000
    414       6.1827      0.00000
    415       6.2071      0.00000
    416       6.2407      0.00000
    417       6.2706      0.00000
    418       6.3785      0.00000
    419       6.4168      0.00000
    420       6.4365      0.00000
    421       6.4875      0.00000
    422       6.5306      0.00000
    423       6.5695      0.00000
    424       6.6016      0.00000
    425       6.6599      0.00000
    426       6.7105      0.00000
    427       6.7249      0.00000
    428       6.8204      0.00000
    429       6.8899      0.00000
    430       6.9137      0.00000
    431       6.9230      0.00000
    432       6.9762      0.00000
    433       7.0040      0.00000
    434       7.0641      0.00000
    435       7.0893      0.00000
    436       7.1352      0.00000
    437       7.1618      0.00000
    438       7.1804      0.00000
    439       7.2291      0.00000
    440       7.2606      0.00000
    441       7.3076      0.00000
    442       7.3397      0.00000
    443       7.3765      0.00000
    444       7.3994      0.00000
    445       7.4152      0.00000
    446       7.4456      0.00000
    447       7.4666      0.00000
    448       7.4943      0.00000
    449       7.5117      0.00000
    450       7.5591      0.00000
    451       7.6050      0.00000
    452       7.6521      0.00000
    453       7.6697      0.00000
    454       7.6927      0.00000
    455       7.7219      0.00000
    456       7.7372      0.00000
    457       7.7602      0.00000
    458       7.7854      0.00000
    459       7.8082      0.00000
    460       7.8537      0.00000
    461       7.8641      0.00000
    462       7.9299      0.00000
    463       7.9584      0.00000
    464       7.9727      0.00000
    465       8.0144      0.00000
    466       8.0383      0.00000
    467       8.0662      0.00000
    468       8.1471      0.00000
    469       8.1586      0.00000
    470       8.1793      0.00000
    471       8.2122      0.00000
    472       8.2339      0.00000
    473       8.2668      0.00000
    474       8.2862      0.00000
    475       8.3443      0.00000
    476       8.3573      0.00000
    477       8.3989      0.00000
    478       8.4286      0.00000
    479       8.4546      0.00000
    480       8.4936      0.00000
    481       8.5104      0.00000
    482       8.5407      0.00000
    483       8.5495      0.00000
    484       8.6188      0.00000
    485       8.6357      0.00000
    486       8.6752      0.00000
    487       8.6914      0.00000
    488       8.7136      0.00000
    489       8.7391      0.00000
    490       8.7848      0.00000
    491       8.8141      0.00000
    492       8.8426      0.00000
    493       8.8842      0.00000
    494       8.9643      0.00000
    495       9.0085      0.00000
    496       9.0296      0.00000
    497       9.0417      0.00000
    498       9.0797      0.00000
    499       9.1073      0.00000
    500       9.1290      0.00000
    501       9.1527      0.00000
    502       9.1765      0.00000
    503       9.2409      0.00000
    504       9.2561      0.00000
    505       9.3030      0.00000
    506       9.3374      0.00000
    507       9.3414      0.00000
    508       9.3606      0.00000
    509       9.4537      0.00000
    510       9.4791      0.00000
    511       9.5137      0.00000
    512       9.5536      0.00000
    513       9.5901      0.00000
    514       9.6281      0.00000
    515       9.6492      0.00000
    516       9.6795      0.00000
    517       9.7653      0.00000
    518       9.7747      0.00000
    519       9.7907      0.00000
    520       9.8131      0.00000
 Fermi energy:        -0.7438505526

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.8216      1.00000
      2    -140.5593      1.00000
      3    -140.4560      1.00000
      4    -138.0863      1.00000
      5    -137.7843      1.00000
      6    -136.7707      1.00000
      7    -136.5366      1.00000
      8    -136.2490      1.00000
      9    -115.5754      1.00000
     10    -106.8904      1.00000
     11    -106.8068      1.00000
     12    -106.5572      1.00000
     13    -106.3408      1.00000
     14    -106.3381      1.00000
     15    -106.2269      1.00000
     16    -106.2163      1.00000
     17    -106.0334      1.00000
     18    -106.0020      1.00000
     19    -105.6168      1.00000
     20    -105.1330      1.00000
     21    -104.8678      1.00000
     22    -104.6965      1.00000
     23    -104.5066      1.00000
     24     -95.0545      1.00000
     25     -95.0480      1.00000
     26     -95.0244      1.00000
     27     -94.8196      1.00000
     28     -94.7848      1.00000
     29     -94.7761      1.00000
     30     -94.6943      1.00000
     31     -94.6667      1.00000
     32     -94.6620      1.00000
     33     -92.3779      1.00000
     34     -92.2719      1.00000
     35     -92.2543      1.00000
     36     -92.0832      1.00000
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--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-79.926  16.359 -16.509  -0.032   0.000   0.100  -0.028   0.001
 16.359   3.734  -6.547   0.006  -0.001  -0.012   0.005  -0.002
-16.509  -6.547  15.594  -0.001   0.002   0.028   0.001  -0.001
 -0.032   0.006  -0.001 -74.298   0.002   0.003 -64.751   0.003
  0.000  -0.001   0.002   0.002 -74.323   0.002   0.003 -64.794
  0.100  -0.012   0.028   0.003   0.002 -74.281  -0.005   0.001
 -0.028   0.005   0.001 -64.751   0.003  -0.005 -56.484   0.004
  0.001  -0.002  -0.001   0.003 -64.794   0.001   0.004 -56.537
  0.088  -0.011   0.014  -0.005   0.001 -64.754  -0.010   0.001
 -0.021  -0.001  -0.000   7.837  -0.014   0.071   4.355  -0.016
  0.007   0.002  -0.014  -0.014   8.012   0.006  -0.016   4.555
  0.047  -0.018  -0.003   0.071   0.006   8.002   0.078   0.007
 -0.006  -0.035   0.026   0.072  -0.002  -0.035   0.062  -0.002
  0.003   0.007  -0.004   0.003  -0.031  -0.002   0.003  -0.028
 -0.028  -0.028   0.016   0.017   0.002  -0.043   0.014   0.001
  0.002  -0.003   0.003  -0.002   0.070   0.001  -0.002   0.060
 -0.001  -0.041   0.027   0.025  -0.001   0.072   0.021  -0.001
 -0.068   0.015   0.127  -0.048   0.000   0.021  -0.044   0.000
  0.014  -0.003  -0.031  -0.001   0.022   0.000  -0.002   0.020
 -0.044   0.010   0.125  -0.014  -0.004   0.028  -0.012  -0.005
 -0.007   0.001   0.008   0.000  -0.051  -0.003   0.000  -0.046
 -0.085   0.017   0.155  -0.025  -0.001  -0.051  -0.021  -0.001
  0.126   0.052  -0.054   0.026   0.002  -0.004   0.020   0.003
 -0.027  -0.013   0.012   0.001  -0.008   0.002   0.001  -0.006
  0.100   0.051  -0.053   0.007   0.007  -0.014   0.007   0.008
  0.011   0.004  -0.004   0.002   0.032   0.005   0.003   0.025
  0.151   0.062  -0.061   0.016   0.002   0.031   0.015   0.002
 -0.005   0.000   0.013  -0.030  -0.001  -0.016  -0.021  -0.001
 -0.002  -0.001   0.003  -0.003  -0.015   0.004  -0.002  -0.011
 -0.001  -0.001   0.003  -0.037   0.003   0.010  -0.027   0.002
 -0.001  -0.000   0.003  -0.006  -0.021   0.002  -0.004  -0.015
 -0.002   0.000   0.006   0.010  -0.001  -0.014   0.007  -0.001
 -0.001  -0.000   0.003  -0.006  -0.018  -0.000  -0.005  -0.012
 -0.001   0.001   0.006   0.036   0.001  -0.029   0.026   0.001
  0.007   0.004   0.001   0.035   0.002   0.007   0.043   0.002
  0.004   0.003  -0.001   0.006   0.012  -0.006   0.006   0.019
  0.002   0.003   0.004   0.060  -0.002  -0.018   0.065  -0.004
  0.002   0.002  -0.000   0.009   0.026  -0.003   0.010   0.033
  0.003   0.002  -0.001  -0.018  -0.001   0.023  -0.018   0.000
  0.003   0.002  -0.001   0.010   0.012  -0.002   0.011   0.020
  0.002  -0.000  -0.005  -0.059  -0.003   0.032  -0.062  -0.003
 pseudopotential strength for first ion, spin component:           2
-79.926  16.363 -16.512  -0.033   0.000   0.099  -0.029   0.001
 16.363   3.734  -6.546   0.006  -0.001  -0.012   0.005  -0.001
-16.512  -6.546  15.598  -0.002   0.002   0.027   0.001  -0.001
 -0.033   0.006  -0.002 -74.318   0.000   0.005 -64.768   0.002
  0.000  -0.001   0.002   0.000 -74.328   0.002   0.002 -64.797
  0.099  -0.012   0.027   0.005   0.002 -74.297  -0.003   0.001
 -0.029   0.005   0.001 -64.768   0.002  -0.003 -56.499   0.003
  0.001  -0.001  -0.001   0.002 -64.797   0.001   0.003 -56.540
  0.087  -0.010   0.013  -0.003   0.001 -64.768  -0.009   0.000
 -0.022  -0.001   0.000   7.826  -0.015   0.071   4.346  -0.017
  0.007   0.002  -0.014  -0.015   8.007   0.006  -0.017   4.550
  0.046  -0.018  -0.003   0.071   0.006   7.991   0.078   0.006
 -0.003  -0.035   0.026   0.072  -0.002  -0.036   0.062  -0.002
  0.002   0.007  -0.004   0.003  -0.032  -0.002   0.003  -0.028
 -0.019  -0.029   0.018   0.017   0.002  -0.043   0.014   0.001
  0.001  -0.003   0.002  -0.002   0.069   0.001  -0.002   0.060
  0.002  -0.041   0.027   0.024  -0.001   0.071   0.020  -0.001
 -0.070   0.015   0.128  -0.048   0.000   0.023  -0.043   0.000
  0.015  -0.003  -0.031  -0.001   0.022   0.000  -0.002   0.020
 -0.051   0.011   0.123  -0.014  -0.004   0.027  -0.012  -0.005
 -0.006   0.001   0.009   0.000  -0.050  -0.002   0.000  -0.045
 -0.087   0.017   0.155  -0.024  -0.001  -0.050  -0.021  -0.000
  0.127   0.052  -0.052   0.025   0.002  -0.006   0.019   0.003
 -0.028  -0.013   0.012   0.001  -0.009   0.002   0.001  -0.006
  0.106   0.051  -0.049   0.007   0.007  -0.013   0.007   0.007
  0.010   0.004  -0.004   0.002   0.031   0.005   0.003   0.024
  0.152   0.062  -0.058   0.015   0.002   0.029   0.014   0.002
 -0.004   0.000   0.012  -0.030  -0.001  -0.018  -0.021  -0.001
 -0.002  -0.001   0.003  -0.003  -0.016   0.004  -0.002  -0.011
 -0.001  -0.001   0.003  -0.036   0.003   0.010  -0.026   0.002
 -0.001  -0.000   0.003  -0.005  -0.021   0.002  -0.004  -0.015
 -0.002   0.000   0.006   0.010  -0.001  -0.013   0.007  -0.001
 -0.001  -0.000   0.003  -0.006  -0.018  -0.000  -0.005  -0.012
 -0.001   0.001   0.006   0.033   0.001  -0.028   0.023   0.001
  0.007   0.004   0.002   0.036   0.002   0.015   0.044   0.002
  0.004   0.003  -0.001   0.005   0.013  -0.004   0.005   0.019
  0.002   0.003   0.004   0.053  -0.002  -0.015   0.059  -0.004
  0.002   0.002   0.000   0.008   0.025  -0.003   0.009   0.032
  0.003   0.002  -0.001  -0.015  -0.000   0.020  -0.016   0.000
  0.003   0.002  -0.000   0.010   0.013  -0.001   0.011   0.020
  0.002  -0.000  -0.005  -0.046  -0.002   0.028  -0.051  -0.002
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.002   0.004  -0.001   0.000   0.001   0.001  -0.000  -0.001  -0.000   0.000  -0.000   0.001  -0.000   0.001   0.000
  0.002   0.927   0.002   0.097  -0.064  -0.143  -0.102   0.069   0.154   0.002  -0.002  -0.003   0.296  -0.067   0.278   0.022
  0.004   0.002   0.000   0.000  -0.000  -0.002  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.001   0.000  -0.001  -0.000
 -0.001   0.097   0.000   3.938   0.132  -0.605  -2.094  -0.141   0.647   0.050   0.003  -0.015   0.077   0.012  -0.011  -0.007
  0.000  -0.064  -0.000   0.132   2.220  -0.032  -0.141  -0.252   0.034   0.003   0.008  -0.001  -0.026  -0.033  -0.036   0.016
  0.001  -0.143  -0.002  -0.605  -0.032   2.465   0.647   0.034  -0.515  -0.015  -0.001   0.014  -0.005  -0.037   0.013  -0.017
  0.001  -0.102  -0.000  -2.094  -0.141   0.647   2.265   0.151  -0.691  -0.054  -0.003   0.016  -0.084  -0.013   0.011   0.008
 -0.000   0.069   0.000  -0.141  -0.252   0.034   0.151   0.292  -0.036  -0.003  -0.008   0.001   0.029   0.036   0.039  -0.017
 -0.001   0.154   0.001   0.647   0.034  -0.515  -0.691  -0.036   0.574   0.016   0.001  -0.014   0.007   0.041  -0.014   0.019
 -0.000   0.002   0.000   0.050   0.003  -0.015  -0.054  -0.003   0.016   0.001   0.000  -0.000   0.003   0.001   0.000  -0.000
  0.000  -0.002  -0.000   0.003   0.008  -0.001  -0.003  -0.008   0.001   0.000   0.000  -0.000  -0.001  -0.001  -0.001   0.000
 -0.000  -0.003  -0.000  -0.015  -0.001   0.014   0.016   0.001  -0.014  -0.000  -0.000   0.000  -0.001  -0.001   0.000  -0.000
  0.001   0.296  -0.001   0.077  -0.026  -0.005  -0.084   0.029   0.007   0.003  -0.001  -0.001   1.948   0.016  -0.069  -0.003
 -0.000  -0.067   0.000   0.012  -0.033  -0.037  -0.013   0.036   0.041   0.001  -0.001  -0.001   0.016   2.019   0.016  -0.005
  0.001   0.278  -0.001  -0.011  -0.036   0.013   0.011   0.039  -0.014   0.000  -0.001   0.000  -0.069   0.016   1.948  -0.006
  0.000   0.022  -0.000  -0.007   0.016  -0.017   0.008  -0.017   0.019  -0.000   0.000  -0.000  -0.003  -0.005  -0.006   2.010
  0.002   0.345  -0.001  -0.055  -0.016   0.114   0.059   0.018  -0.124  -0.002  -0.001   0.003  -0.076   0.019  -0.076  -0.005
  0.001  -0.071  -0.000  -0.063   0.000   0.036   0.070  -0.000  -0.039  -0.002   0.000   0.001  -0.005  -0.003   0.013   0.001
 -0.000   0.016   0.000  -0.011   0.003   0.002   0.012  -0.003  -0.003  -0.000   0.000   0.000  -0.003  -0.024  -0.004   0.005
  0.001  -0.066  -0.000  -0.010   0.002   0.022   0.011  -0.002  -0.024  -0.000   0.000   0.001   0.014  -0.004  -0.003   0.002
  0.000  -0.004  -0.000  -0.003  -0.008  -0.001   0.003   0.009   0.001  -0.000  -0.000  -0.000   0.001   0.005   0.002  -0.016
  0.001  -0.087  -0.000   0.022   0.004  -0.005  -0.024  -0.004   0.006   0.001   0.000  -0.000   0.016  -0.004   0.015   0.001
  0.000  -0.010  -0.000  -0.009  -0.000   0.005   0.010   0.000  -0.006  -0.000   0.000   0.000   0.001  -0.000   0.002   0.000
 -0.000   0.002   0.000  -0.001   0.000   0.000   0.002  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.001  -0.000   0.000
  0.000  -0.009  -0.000  -0.001   0.000   0.003   0.002  -0.000  -0.003  -0.000   0.000   0.000   0.002  -0.000   0.001   0.000
 -0.000  -0.001  -0.000  -0.000  -0.001  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.012  -0.000   0.003   0.001  -0.001  -0.004  -0.001   0.001   0.000   0.000  -0.000   0.002  -0.000   0.002   0.000
  0.001  -0.012  -0.000   0.060   0.004   0.006  -0.054  -0.004   0.002   0.001   0.000  -0.000   0.002  -0.001   0.002   0.001
  0.000   0.003   0.000   0.010   0.018  -0.007  -0.010  -0.013   0.006   0.000   0.000  -0.000   0.002   0.001   0.000   0.004
  0.000   0.006   0.000   0.087  -0.000  -0.028  -0.083  -0.001   0.028   0.002   0.000  -0.001  -0.002   0.002   0.001   0.001
  0.000  -0.001  -0.000   0.016   0.023  -0.005  -0.016  -0.017   0.005   0.000   0.000  -0.000  -0.001  -0.002   0.002  -0.000
  0.000  -0.007  -0.000  -0.029   0.000   0.021   0.029   0.000  -0.019  -0.001  -0.000   0.000   0.002  -0.000   0.004   0.002
  0.000  -0.003  -0.000   0.016   0.021  -0.003  -0.016  -0.015   0.004   0.000   0.000  -0.000  -0.000  -0.001   0.001   0.001
  0.000  -0.019  -0.000  -0.092  -0.005   0.050   0.089   0.005  -0.044  -0.002  -0.000   0.001   0.003  -0.003   0.005   0.000
  0.000  -0.001  -0.000   0.007   0.000   0.002  -0.003  -0.000   0.000   0.000   0.000  -0.000   0.001  -0.000   0.000   0.000
  0.000   0.000   0.000   0.001   0.003  -0.001  -0.001  -0.001   0.000   0.000   0.000  -0.000   0.000   0.001  -0.000  -0.000
  0.000   0.000   0.000   0.008  -0.000  -0.002  -0.005  -0.000   0.002   0.000   0.000  -0.000  -0.000   0.000  -0.001   0.000
  0.000  -0.000  -0.000   0.001   0.003  -0.000  -0.001  -0.001   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.001
  0.000  -0.000  -0.000  -0.003   0.000   0.002   0.002   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000   0.001   0.000
  0.000  -0.000  -0.000   0.002   0.003  -0.000  -0.001  -0.001   0.000   0.000   0.000  -0.000  -0.000   0.001   0.000   0.001
  0.000  -0.001  -0.000  -0.008  -0.000   0.006   0.006   0.000  -0.003  -0.000  -0.000   0.000   0.001  -0.000   0.000   0.000
 total augmentation occupancy for first ion, spin component:           2
  0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000
  0.000   0.003   0.000  -0.001  -0.001  -0.002   0.001   0.001   0.002  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000
 -0.000  -0.001  -0.000   0.000   0.000  -0.001  -0.001  -0.000   0.001  -0.000  -0.000  -0.000  -0.002  -0.000  -0.000  -0.000
  0.000  -0.001  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.001  -0.000  -0.000  -0.000
 -0.000  -0.002  -0.000  -0.001  -0.000  -0.002   0.001   0.000   0.002  -0.000  -0.000  -0.000  -0.004  -0.000  -0.000  -0.001
  0.000   0.001  -0.000  -0.001  -0.000   0.001   0.001   0.000  -0.001  -0.000  -0.000   0.000   0.002   0.000   0.000   0.000
 -0.000   0.001   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.001   0.000   0.000   0.000
  0.000   0.002  -0.000   0.001   0.000   0.002  -0.001  -0.000  -0.002   0.000   0.000   0.000   0.005   0.000   0.000   0.001
 -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000  -0.002  -0.001  -0.004   0.002   0.001   0.005  -0.000  -0.000  -0.000  -0.006   0.000  -0.002  -0.001
 -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.002   0.000  -0.001  -0.000
 -0.000   0.000  -0.000  -0.000  -0.000  -0.001   0.000   0.000   0.001  -0.000  -0.000  -0.000  -0.001   0.000  -0.000  -0.000
 -0.000   0.000  -0.000  -0.002  -0.000  -0.003   0.002   0.000   0.003  -0.000  -0.000  -0.000  -0.005   0.000  -0.001  -0.001
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.001   0.000   0.000   0.000   0.001  -0.000   0.000   0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000
  0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.001  -0.000   0.000   0.000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------


    FORLOC:  cpu time      0.0066: real time      0.0066
    FORNL :  cpu time      0.2790: real time      0.2798
    STRESS:  cpu time      2.5896: real time      2.5961
    FORCOR:  cpu time      0.4041: real time      0.4054
    OFIELD:  cpu time      0.0002: real time      0.0002

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  1010.09216  1010.09216  1010.09216
  Ewald    1872.36430 -1016.81577 -6279.70767  -875.60305   869.62665  -877.58566
  Hartree 24751.87882 21962.89612 17574.69443  -773.55569   740.73879  -975.87566
  E(xc)   -4578.31068 -4578.61777 -4577.45879    -0.40035     0.19145    -0.34445
  Local  -42034.53200-36328.51745-26705.24340  1642.10676 -1605.64927  1855.85821
  n-local   445.40986   436.11323   427.57049     8.48308    -3.32234     2.76726
  augment  3755.97288  3748.89257  3757.20724     1.44584    -0.81647    -1.04385
  Kinetic 14776.88347 14766.05455 14792.89987    -2.54742    -0.79456    -3.85488
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.24120     0.09763     0.05433    -0.07085    -0.02575    -0.07903
  in kB      -0.17053     0.06902     0.03841    -0.05009    -0.01821    -0.05588
  external pressure =       -0.02 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2266.17
      direct lattice vectors                 reciprocal lattice vectors
    13.762953693  0.148735971  0.187341869     0.072219285  0.041707703 -0.000822620
    -6.745812005 11.678252256 -0.127209954    -0.000923849  0.085098950  0.000307531
     0.187707943 -0.048608660 14.014698405    -0.000973779  0.000214905  0.071367446

  length of vectors
    13.765032282 13.487169375 14.016039685     0.083401645  0.085104521  0.071374413


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.116E+03 0.881E+02 0.828E+03   -.114E+03 -.930E+02 -.827E+03   -.240E+01 0.492E+01 -.115E+01
   0.431E+02 0.402E+03 0.147E+03   -.465E+02 -.403E+03 -.145E+03   0.333E+01 0.771E+00 -.145E+01
   -.581E+02 -.278E+03 -.153E+03   0.580E+02 0.289E+03 0.154E+03   0.225E-01 -.106E+02 -.120E+01
   -.845E+03 -.489E+03 0.103E+03   0.853E+03 0.495E+03 -.102E+03   -.785E+01 -.571E+01 -.119E+00
   0.182E+03 0.213E+03 -.213E+03   -.181E+03 -.215E+03 0.210E+03   -.795E+00 0.119E+01 0.307E+01
   0.981E+01 -.374E+03 -.299E+03   -.129E+02 0.374E+03 0.301E+03   0.308E+01 0.838E+00 -.195E+01
   -.263E+03 -.119E+03 0.254E+03   0.265E+03 0.121E+03 -.254E+03   -.200E+01 -.211E+01 0.827E+00
   0.991E+00 0.319E+03 0.339E+03   -.109E+02 -.312E+03 -.331E+03   0.989E+01 -.670E+01 -.834E+01
   0.315E+02 0.320E+03 0.199E+03   -.304E+02 -.317E+03 -.198E+03   -.107E+01 -.205E+01 -.132E+01
   -.118E+03 -.214E+03 0.183E+03   0.117E+03 0.208E+03 -.185E+03   0.699E+00 0.612E+01 0.237E+01
   0.657E+02 0.323E+03 0.826E+02   -.537E+02 -.325E+03 -.857E+02   -.120E+02 0.196E+01 0.309E+01
   -.222E+03 -.570E+02 -.210E+03   0.229E+03 0.503E+02 0.207E+03   -.710E+01 0.678E+01 0.244E+01
   -.276E+01 -.273E+03 -.116E+03   -.171E+01 0.270E+03 0.117E+03   0.447E+01 0.337E+01 -.192E+00
   0.228E+03 -.339E+02 0.274E+03   -.228E+03 0.384E+02 -.266E+03   0.409E-02 -.449E+01 -.797E+01
   -.266E+03 -.140E+03 0.190E+03   0.265E+03 0.141E+03 -.197E+03   0.180E+01 -.646E+00 0.720E+01
   0.667E+01 0.212E+03 0.308E+03   -.309E+01 -.217E+03 -.310E+03   -.357E+01 0.498E+01 0.207E+01
   -.290E+03 0.128E+03 -.236E+03   0.289E+03 -.132E+03 0.240E+03   0.104E+01 0.352E+01 -.353E+01
   -.222E+03 0.827E+02 -.243E+03   0.221E+03 -.854E+02 0.236E+03   0.723E+00 0.273E+01 0.645E+01
   0.404E+03 -.252E+03 0.265E+03   -.406E+03 0.258E+03 -.252E+03   0.152E+01 -.582E+01 -.138E+02
   0.301E+03 -.108E+03 0.151E+03   -.292E+03 0.105E+03 -.159E+03   -.930E+01 0.265E+01 0.829E+01
   -.185E+02 -.333E+03 -.354E+03   0.739E+01 0.334E+03 0.356E+03   0.111E+02 -.291E+00 -.228E+01
   0.223E+03 0.176E+03 -.237E+03   -.225E+03 -.169E+03 0.242E+03   0.196E+01 -.706E+01 -.468E+01
   0.853E+02 -.315E+03 -.335E+03   -.843E+02 0.310E+03 0.322E+03   -.947E+00 0.504E+01 0.130E+02
   0.115E+03 0.725E+02 -.131E+03   -.116E+03 -.712E+02 0.136E+03   0.174E+01 -.132E+01 -.543E+01
   0.126E+03 0.713E+02 -.925E+02   -.122E+03 -.736E+02 0.892E+02   -.410E+01 0.241E+01 0.347E+01
   -.437E+02 -.653E+02 -.102E+03   0.485E+02 0.675E+02 0.985E+02   -.499E+01 -.236E+01 0.401E+01
   0.155E+03 -.120E+03 0.947E+02   -.159E+03 0.122E+03 -.902E+02   0.380E+01 -.200E+01 -.480E+01
   0.813E+02 -.760E+02 0.121E+03   -.820E+02 0.764E+02 -.127E+03   0.721E+00 -.464E+00 0.614E+01
   -.695E+02 0.117E+03 -.126E+03   0.682E+02 -.118E+03 0.132E+03   0.136E+01 0.628E+00 -.550E+01
   -.517E+02 0.125E+03 -.119E+03   0.488E+02 -.123E+03 0.114E+03   0.308E+01 -.146E+01 0.479E+01
   -.816E+02 0.752E+02 -.896E+02   0.807E+02 -.761E+02 0.884E+02   0.964E+00 0.896E+00 0.125E+01
   -.241E+02 0.200E+03 0.732E+02   0.252E+02 -.193E+03 -.704E+02   -.118E+01 -.703E+01 -.284E+01
   -.138E+03 -.181E+03 0.460E+02   0.137E+03 0.186E+03 -.433E+02   0.138E+00 -.517E+01 -.290E+01
   -.132E+03 -.551E+02 0.791E+02   0.133E+03 0.523E+02 -.788E+02   -.982E+00 0.289E+01 -.338E+00
   0.127E+03 -.712E+01 -.919E+02   -.122E+03 0.210E+01 0.907E+02   -.619E+01 0.525E+01 0.127E+01
   0.598E+02 -.882E+02 0.825E+02   -.582E+02 0.875E+02 -.885E+02   -.162E+01 0.857E+00 0.623E+01
   0.747E+02 0.932E+02 -.435E+02   -.727E+02 -.886E+02 0.455E+02   -.204E+01 -.482E+01 -.212E+01
   -.150E+03 0.214E+03 -.131E+03   0.189E+03 -.212E+03 0.133E+03   -.397E+02 -.223E+01 -.159E+01
   -.177E+03 0.201E+03 -.160E+03   0.195E+03 -.218E+03 0.156E+03   -.178E+02 0.173E+02 0.379E+01
   0.399E+02 -.114E+03 -.351E+03   -.194E+02 0.128E+03 0.374E+03   -.206E+02 -.137E+02 -.227E+02
   0.408E+02 -.172E+03 0.354E+03   -.264E+02 0.175E+03 -.382E+03   -.144E+02 -.280E+01 0.280E+02
   -.199E+03 0.171E+03 0.256E+03   0.222E+03 -.143E+03 -.272E+03   -.232E+02 -.287E+02 0.165E+02
   0.798E+02 -.167E+03 -.296E+03   -.588E+02 0.189E+03 0.314E+03   -.211E+02 -.222E+02 -.188E+02
   -.698E+02 -.107E+03 0.240E+03   0.895E+02 0.858E+02 -.257E+03   -.198E+02 0.210E+02 0.174E+02
   0.565E+02 -.197E+03 -.207E+03   -.272E+02 0.218E+03 0.213E+03   -.294E+02 -.208E+02 -.657E+01
   0.262E+03 -.235E+03 0.225E+03   -.282E+03 0.252E+03 -.230E+03   0.203E+02 -.172E+02 0.518E+01
   0.137E+03 -.172E+03 0.478E+02   -.147E+03 0.192E+03 -.392E+02   0.109E+02 -.198E+02 -.862E+01
   -.192E+03 -.152E+02 -.349E+03   0.199E+03 -.832E+00 0.374E+03   -.655E+01 0.161E+02 -.246E+02
   -.785E+02 -.128E+03 0.332E+03   0.100E+03 0.115E+03 -.354E+03   -.216E+02 0.129E+02 0.222E+02
   0.929E+02 0.149E+03 -.357E+03   -.118E+03 -.139E+03 0.378E+03   0.254E+02 -.106E+02 -.205E+02
   0.143E+02 -.218E+03 0.245E+03   -.356E+02 0.210E+03 -.261E+03   0.214E+02 0.809E+01 0.158E+02
   0.147E+03 0.153E+03 -.406E+03   -.171E+03 -.143E+03 0.434E+03   0.232E+02 -.946E+01 -.280E+02
   -.931E+02 0.424E+02 0.135E+03   0.729E+02 -.468E+02 -.138E+03   0.204E+02 0.437E+01 0.333E+01
   0.757E+02 0.116E+03 -.304E+03   -.911E+02 -.102E+03 0.328E+03   0.155E+02 -.139E+02 -.239E+02
   0.101E+03 0.160E+03 0.449E+03   -.106E+03 -.169E+03 -.474E+03   0.476E+01 0.846E+01 0.250E+02
   -.151E+03 -.938E+02 -.204E+03   0.149E+03 0.934E+02 0.224E+03   0.196E+01 0.443E+00 -.204E+02
   0.240E+02 -.220E+03 -.482E+02   -.333E+02 0.225E+03 0.524E+02   0.932E+01 -.481E+01 -.416E+01
   0.326E+03 0.109E+03 0.146E+03   -.347E+03 -.138E+03 -.152E+03   0.210E+02 0.292E+02 0.618E+01
   0.301E+02 0.505E+03 -.887E+02   -.198E+02 -.534E+03 0.106E+03   -.104E+02 0.295E+02 -.169E+02
   -.115E+03 0.621E+02 0.466E+02   0.881E+02 -.659E+02 -.413E+02   0.274E+02 0.382E+01 -.532E+01
   0.320E+03 0.684E+01 0.122E+03   -.336E+03 -.325E+02 -.120E+03   0.165E+02 0.258E+02 -.199E+01
   -.431E+02 0.407E+03 -.111E+03   0.643E+02 -.430E+03 0.134E+03   -.213E+02 0.229E+02 -.228E+02
   0.345E+03 -.158E+03 -.113E+03   -.368E+03 0.148E+03 0.141E+03   0.233E+02 0.102E+02 -.278E+02
   -.126E+03 0.367E+03 0.322E+02   0.153E+03 -.385E+03 -.241E+02   -.271E+02 0.179E+02 -.822E+01
   0.124E+03 -.398E+03 0.405E+02   -.148E+03 0.413E+03 -.604E+02   0.242E+02 -.150E+02 0.200E+02
   -.397E+03 0.630E+02 -.410E+02   0.422E+03 -.491E+02 0.297E+02   -.259E+02 -.140E+02 0.114E+02
   0.199E+03 -.323E+03 -.500E+02   -.235E+03 0.334E+03 0.481E+02   0.361E+02 -.119E+02 0.180E+01
   0.904E+02 -.372E+03 0.543E+01   -.118E+03 0.389E+03 -.195E+02   0.273E+02 -.173E+02 0.141E+02
   -.360E+03 -.284E+03 -.211E+03   0.376E+03 0.302E+03 0.226E+03   -.163E+02 -.174E+02 -.153E+02
   -.277E+03 -.988E+02 -.118E+03   0.291E+03 0.128E+03 0.112E+03   -.137E+02 -.288E+02 0.619E+01
   0.307E+03 0.307E+03 -.146E+02   -.315E+03 -.335E+03 0.416E+01   0.842E+01 0.281E+02 0.105E+02
   0.950E+02 0.235E+03 0.104E+03   -.954E+02 -.242E+03 -.113E+03   0.427E+00 0.743E+01 0.848E+01
   0.310E+02 0.173E+03 0.170E+03   -.513E+02 -.162E+03 -.168E+03   0.204E+02 -.110E+02 -.230E+01
   -.111E+03 -.257E+03 -.222E+03   0.122E+03 0.266E+03 0.230E+03   -.103E+02 -.920E+01 -.787E+01
   -.477E+02 -.324E+03 -.474E+03   0.475E+02 0.338E+03 0.497E+03   0.163E+00 -.135E+02 -.232E+02
   0.205E+03 0.180E+03 -.361E+03   -.233E+03 -.166E+03 0.385E+03   0.282E+02 -.147E+02 -.241E+02
   -.135E+03 0.389E+03 0.349E+03   0.124E+03 -.410E+03 -.376E+03   0.105E+02 0.209E+02 0.275E+02
   -.198E+03 -.227E+03 0.325E+03   0.203E+03 0.212E+03 -.354E+03   -.487E+01 0.143E+02 0.289E+02
   0.136E+03 0.293E+03 -.356E+03   -.152E+03 -.299E+03 0.385E+03   0.166E+02 0.583E+01 -.288E+02
   0.621E+02 0.415E+03 0.292E+03   -.635E+02 -.435E+03 -.306E+03   0.137E+01 0.197E+02 0.143E+02
   0.163E+03 0.926E+02 -.268E+03   -.180E+03 -.102E+03 0.301E+03   0.168E+02 0.912E+01 -.327E+02
   -.143E+03 -.135E+03 0.339E+03   0.160E+03 0.115E+03 -.364E+03   -.168E+02 0.203E+02 0.253E+02
   -.314E+03 -.692E+02 0.458E+03   0.331E+03 0.683E+02 -.482E+03   -.168E+02 0.940E+00 0.241E+02
   0.674E+01 -.127E+03 -.380E+03   0.175E+02 0.133E+03 0.407E+03   -.243E+02 -.589E+01 -.275E+02
   0.837E+02 0.219E+03 0.489E+03   -.898E+02 -.228E+03 -.514E+03   0.617E+01 0.917E+01 0.251E+02
   0.276E+03 -.931E+02 0.303E+03   -.267E+03 0.113E+03 -.320E+03   -.983E+01 -.204E+02 0.165E+02
   -.197E+03 0.629E+02 -.145E+03   0.189E+03 -.836E+02 0.131E+03   0.755E+01 0.207E+02 0.141E+02
   0.246E+03 -.719E+02 0.325E+03   -.247E+03 0.100E+03 -.342E+03   0.483E+00 -.284E+02 0.175E+02
   0.687E+02 0.278E+02 0.304E+03   -.506E+02 -.824E+01 -.319E+03   -.181E+02 -.196E+02 0.147E+02
   -.136E+03 -.312E+02 -.334E+03   0.126E+03 0.118E+02 0.359E+03   0.998E+01 0.194E+02 -.245E+02
   -.231E+03 0.899E+02 -.280E+03   0.231E+03 -.118E+03 0.290E+03   -.537E+00 0.278E+02 -.996E+01
   0.342E+03 -.348E+03 0.141E+03   -.363E+03 0.365E+03 -.150E+03   0.213E+02 -.162E+02 0.909E+01
   0.123E+03 -.494E+03 0.263E+02   -.122E+03 0.517E+03 -.292E+02   -.119E+01 -.223E+02 0.286E+01
   0.713E+02 0.170E+03 -.233E+03   -.655E+02 -.165E+03 0.228E+03   -.586E+01 -.529E+01 0.513E+01
   -.270E+03 0.133E+02 -.176E+03   0.282E+03 -.509E+01 0.176E+03   -.118E+02 -.826E+01 0.917E-01
   0.169E+03 0.201E+03 -.506E+02   -.178E+03 -.203E+03 0.238E+02   0.908E+01 0.140E+01 0.269E+02
   0.270E+03 0.204E+03 -.916E+02   -.289E+03 -.218E+03 0.705E+02   0.191E+02 0.142E+02 0.212E+02
   -.273E+03 -.394E+02 -.594E+02   0.284E+03 0.437E+02 0.335E+02   -.107E+02 -.424E+01 0.260E+02
   -.338E+03 -.535E+02 -.991E+01   0.359E+03 0.702E+02 -.158E+02   -.211E+02 -.168E+02 0.257E+02
   0.116E+03 -.204E+03 -.449E+02   -.124E+03 0.214E+03 0.176E+02   0.777E+01 -.971E+01 0.274E+02
   0.366E+03 0.396E+02 -.132E+01   -.381E+03 -.508E+02 0.304E+02   0.155E+02 0.113E+02 -.291E+02
   -.127E+03 0.350E+03 0.143E+02   0.131E+03 -.367E+03 0.105E+02   -.343E+01 0.176E+02 -.249E+02
   0.178E+03 -.221E+01 0.207E+03   -.180E+03 0.125E+01 -.203E+03   0.155E+01 0.962E+00 -.360E+01
   0.282E+03 0.420E+02 0.103E+02   -.309E+03 -.548E+02 -.134E+02   0.267E+02 0.129E+02 0.304E+01
   -.248E+03 0.322E+03 -.883E+02   0.259E+03 -.338E+03 0.961E+02   -.115E+02 0.155E+02 -.785E+01
   -.132E+03 0.522E+03 -.154E+02   0.136E+03 -.551E+03 0.206E+02   -.398E+01 0.290E+02 -.520E+01
   -.152E+03 -.291E+03 -.101E+02   0.157E+03 0.296E+03 0.381E+02   -.462E+01 -.539E+01 -.281E+02
   -.280E+03 -.258E+03 0.103E+03   0.301E+03 0.271E+03 -.833E+02   -.211E+02 -.131E+02 -.202E+02
   0.438E+02 -.497E+02 -.953E+02   -.528E+02 0.408E+02 0.984E+02   0.902E+01 0.899E+01 -.313E+01
 -----------------------------------------------------------------------------------------------
   -.223E+02 -.362E+02 0.548E+01   0.107E-11 -.917E-12 0.966E-12   0.234E+02 0.365E+02 -.559E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.94200      7.92297      7.17757        -0.017987      0.014224      0.008058
     -1.40554      5.03460      7.66054        -0.008638     -0.003967     -0.004433
     -1.49531      2.73498      1.39176        -0.005283     -0.000967      0.012056
      4.36365      8.74065      8.14902        -0.004629      0.004234     -0.000654
      3.93904      3.81682      6.18253         0.001428      0.004867     -0.011209
     -1.19483     10.35951     10.75952         0.019258     -0.006094      0.006251
      8.50841      6.63451      3.22116        -0.001504     -0.017706     -0.004072
      8.47195      1.45660      3.23964        -0.011126      0.001999     -0.008548
      8.61711      9.00724     12.71916         0.000227     -0.007283     -0.008668
     -3.80903     11.45915     12.37618        -0.012125      0.002269     -0.013173
      5.59768      8.74671     12.76039         0.010690      0.002467      0.002882
     -5.20793      9.10280      1.65103        -0.013373     -0.008913     -0.004448
      1.71432      2.82250      1.49193        -0.003807      0.018809     -0.014178
     -1.23871      2.59602     12.43309         0.002726      0.002893     -0.001088
     10.02467      4.13783      3.45095        -0.007250     -0.004897     -0.005692
      5.49223      1.43018      2.85586         0.005139     -0.010842     -0.003179
      1.75175      5.10470     10.64645         0.004035      0.008351      0.006269
      8.51754      1.29433      6.12882        -0.002212      0.001042      0.000760
     -1.17278     10.35752      7.68081         0.001508     -0.002935      0.005083
      5.54161      6.73240      3.28096         0.002692      0.003606      0.006830
      1.75584     10.48923     11.11390        -0.004082      0.004520     -0.002483
     -2.67905      7.77176     10.73543        -0.000125      0.007567      0.008497
      8.50381      6.45880      6.43598         0.002407      0.008074     -0.002524
     -1.28581      5.09885     10.80823         0.012907      0.031307      0.002646
      5.50081      1.32566      6.09818         0.005275      0.004354      0.005608
      5.46663      6.40763      6.52353         0.006311     -0.018741      0.030417
     -2.84431      7.64314      7.56209        -0.041921     -0.029740     -0.048048
      3.92390      4.12364      3.01954        -0.015282      0.007548      0.002061
      3.35527      7.84869     11.01149         0.013162      0.046199      0.049028
     10.09032      3.98238      6.52180         0.009927     -0.025118      0.006528
      3.07823      0.10338      1.66355        -0.001578     -0.002100      0.021747
      1.49500      4.95045      7.48739        -0.002673     -0.014648      0.032290
      1.91331     10.43757      7.87449         0.000150     -0.029617      0.011492
      2.00920      2.68241     12.43403         0.021848     -0.023851     -0.024661
      5.37507      9.31352      1.83891         0.006719      0.006555     -0.001332
      4.30264     11.59321     12.41504        -0.013235      0.040630     -0.009935
     10.88778      0.27054      1.55516         0.040665      0.022167     -0.001224
     12.13117      1.12436      1.56876        -0.023161     -0.024092      0.007524
     -1.26330      8.73573     10.59990        -0.004167     -0.005193     -0.004580
      0.14434      5.38997     11.25195        -0.000977     -0.001070     -0.001067
     -1.87313      6.46911      7.04611         0.014407     -0.010631     -0.005237
      1.83695      6.34461      7.06265        -0.015983      0.001097     -0.007930
      6.87662      1.81809      6.52441        -0.008573      0.005115     -0.009594
      5.06657     10.32944     12.12936         0.012266     -0.031239     -0.002770
      6.79136      9.76904      1.98147         0.003997     -0.001532      0.005579
     -5.21472     10.47212     12.32484        -0.003257     -0.006403     -0.005877
      8.73348      2.98016      3.60665        -0.000944     -0.011523      0.008354
      4.90558      4.97103      6.83616         0.001608     -0.004086     -0.003435
      4.84524      3.04752      2.48479         0.019471     -0.017248     -0.008013
      2.34813      8.86943     11.49097         0.018350     -0.025610     -0.006666
      0.57815      9.77834      7.35575         0.013123      0.006370      0.007471
      9.09904      4.95419      7.15358        -0.020946      0.011079      0.006523
      0.48252      2.56542     12.36040        -0.003543      0.001933      0.000671
      2.29169      1.33125      2.15263        -0.013880      0.025850     -0.004763
      7.03111      6.47322      2.54202        -0.000167      0.003931      0.009278
     11.37250      3.32276      2.78749         0.009149     -0.000280     -0.000578
     -2.47374     10.90426     11.50454        -0.001848     -0.001199      0.002167
     -1.72950      3.68975     11.14679        -0.004868     -0.016413      0.005484
     11.35644      3.98223      7.47367         0.001658      0.015666      0.010181
      4.50105      7.33360      7.32199        -0.009274      0.002096      0.021706
     -1.56536     11.63723      6.54254         0.005305      0.001333     -0.000088
      4.45255      7.61310     12.01687        -0.037492     -0.003080     -0.021666
      4.89812      8.33295      2.89067        -0.002821     -0.006497      0.005296
      4.49415      0.17230      2.24994         0.011057      0.005100     -0.013201
     -4.12440      7.56364      6.74574         0.041992      0.005389      0.019751
      2.48082      3.85325     11.54924        -0.001001      0.001907     -0.001883
      2.49746      4.00567      2.54676         0.012305     -0.000524     -0.005369
      2.95708     11.62549     11.72747         0.006758      0.001177      0.008850
      8.95631      8.16298      3.08669         0.010754      0.001957     -0.008126
      2.14781     11.74562      7.20042         0.000702      0.009820     -0.009385
      2.40842      3.94360      6.72375        -0.006095      0.011984     -0.000574
     -4.07481      8.21256     11.53334         0.003766      0.003089     -0.000222
      9.68506      0.88462      2.19460        -0.014604      0.007088      0.009883
      0.04076      2.99592      1.61105         0.021003      0.001343     -0.005716
      0.16561     10.77845     11.53801        -0.003455      0.000179     -0.004974
     -2.24384      6.13419     11.29674         0.003651     -0.007672     -0.002334
      0.04190      4.59327      7.02816        -0.005032     -0.009816     -0.003815
      3.03654      9.42562      7.41535        -0.003959     -0.000073      0.004303
      4.46421      2.37132      6.69362         0.001871     -0.012489     -0.001166
      7.16579      8.36732     12.35818         0.008965      0.012745     -0.009092
      4.42840     10.60383      2.15701        -0.003434     -0.007418      0.000567
      2.62511      1.41776     11.89693        -0.007457      0.014735      0.004327
      9.58364      5.58316      2.66783        -0.013764      0.006340      0.008283
      6.84079      6.57173      7.11949        -0.010556     -0.002232      0.005130
      7.12640      1.21555      2.43118         0.006583      0.003978      0.010083
     -2.09046      8.92724      7.24630         0.017180      0.022791     -0.008013
      2.69291      6.55678     10.60035        -0.012612     -0.026196     -0.010496
      4.40856      5.52233      2.74359         0.000510      0.008086      0.007308
     11.85173      1.14945     12.25879        -0.010940     -0.022212     -0.001512
     -4.36151     10.55932      2.08315         0.007741     -0.008382     -0.002352
      9.60371      2.55569      6.59204        -0.000590     -0.001746      0.002137
     11.91284      3.21587     14.14023        -0.008440     -0.000549     -0.016838
     -1.12753     10.96779      9.23814        -0.000550      0.002505     -0.002473
     -1.22796      5.16733      9.23464         0.001369      0.003881      0.002975
      4.03574      8.42279      9.69758         0.008681      0.008865     -0.002524
      5.31104      1.35084      4.61221        -0.006731     -0.005940     -0.010814
      4.96923      8.87053      0.44947         0.009435      0.003739      0.012257
      3.19332      0.12095      0.15849         0.002171     -0.002041     -0.002281
     10.55458      4.42707      5.16266         0.007705      0.002316      0.010935
      5.32462      6.69261      5.06250        -0.003895      0.013225     -0.034977
     -3.11809      7.40735      9.01456         0.002106     -0.000218      0.038504
      1.63237      4.63101      8.95533        -0.003036      0.012676     -0.038181
      3.91598      3.95879      4.59993        -0.008253     -0.003914      0.009368
      3.90948     11.54137     13.98281        -0.001396      0.000084     -0.002756
      8.79113      8.72799      0.24217        -0.011462      0.006899     -0.015148
      8.60783      0.57203      4.58333         0.001402     -0.008663      0.000966
      1.97854     10.54535      9.35925         0.004505     -0.000239      0.002693
      2.44598      3.00348     13.86279        -0.000104     -0.001817      0.012040
      8.24825      6.29464      4.79852        -0.002524      0.005608     -0.013067
 -----------------------------------------------------------------------------------
    total drift:                                1.031569      0.365891     -0.103921


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1002.87294505 eV

  energy  without entropy=    -1002.87294505  energy(sigma->0) =    -1002.87294505
 


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


    POTLOK:  cpu time      2.2402: real time      2.2456


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


 stress matrix after NEB project (eV)
     -0.24120     -0.07389     -0.07903
     -0.07085      0.09763     -0.02677
     -0.08046     -0.02575      0.05433
  FORCES: max atom, RMS     0.070360    0.021868
  FORCE total and by dimension    0.228312    0.049028
  Stress total and by dimension    0.308606    0.241196


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


    WAVPRE:  cpu time      9.9140: real time     10.0090
    FEWALD:  cpu time      0.0018: real time      0.0019
    GENKIN:  cpu time      0.0032: real time      0.0032

 real space projection operators:
  total allocation   :      44353.46 KBytes
  max/ min on nodes  :       1626.91        944.74

    ORTHCH:  cpu time      0.1734: real time      0.1738
    POTLOK:  cpu time      2.2831: real time      2.2884
    EDDIAG:  cpu time      0.4900: real time      0.4912
     LOOP+:  cpu time     94.9490: real time     95.2616


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




--------------------------------------- Iteration      2(   1)  ---------------------------------------


    TRIAL :  cpu time      2.5092: real time      2.5152
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.5165: real time      2.5224

 eigenvalue-minimisations  :  2790
 total energy-change (2. order) : 0.6772854E-02  (-0.6976914E-01)
 number of electron     771.0000121 magnetization      -1.0000001
 augmentation part      164.0897813 magnetization      -0.0605847

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1010.13206233
  Ewald energy   TEWEN  =     -5422.16045182
  -Hartree energ DENC   =    -64291.96223508
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.93308383
  PAW double counting   =     84667.47450698   -92101.88937264
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21650.67060730
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.86617210 eV

  energy without entropy =    -1002.86617210  energy(sigma->0) =    -1002.86617210


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




--------------------------------------- Iteration      2(   2)  ---------------------------------------


    TRIAL :  cpu time      3.0769: real time      3.0842
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.0780: real time      3.0855

 eigenvalue-minimisations  :  3770
 total energy-change (2. order) :-0.4361653E-02  (-0.4361655E-02)
 number of electron     771.0000121 magnetization      -1.0000001
 augmentation part      164.0897813 magnetization      -0.0605847

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1010.13206233
  Ewald energy   TEWEN  =     -5422.16045182
  -Hartree energ DENC   =    -64291.96223508
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.93308383
  PAW double counting   =     84667.47450698   -92101.88937264
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21650.67496895
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.87053376 eV

  energy without entropy =    -1002.87053376  energy(sigma->0) =    -1002.87053376


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




--------------------------------------- Iteration      2(   3)  ---------------------------------------


    TRIAL :  cpu time      3.1548: real time      3.1622
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.1557: real time      3.1636

 eigenvalue-minimisations  :  3770
 total energy-change (2. order) :-0.1692572E-03  (-0.1692559E-03)
 number of electron     771.0000121 magnetization      -1.0000001
 augmentation part      164.0897813 magnetization      -0.0605847

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1010.13206233
  Ewald energy   TEWEN  =     -5422.16045182
  -Hartree energ DENC   =    -64291.96223508
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.93308383
  PAW double counting   =     84667.47450698   -92101.88937264
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21650.67513821
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.87070301 eV

  energy without entropy =    -1002.87070301  energy(sigma->0) =    -1002.87070301


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




--------------------------------------- Iteration      2(   4)  ---------------------------------------


    TRIAL :  cpu time      3.1302: real time      3.1376
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.1312: real time      3.1387

 eigenvalue-minimisations  :  3910
 total energy-change (2. order) :-0.1764318E-04  (-0.1764427E-04)
 number of electron     771.0000121 magnetization      -1.0000001
 augmentation part      164.0897813 magnetization      -0.0605847

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1010.13206233
  Ewald energy   TEWEN  =     -5422.16045182
  -Hartree energ DENC   =    -64291.96223508
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.93308383
  PAW double counting   =     84667.47450698   -92101.88937264
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21650.67515585
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.87072066 eV

  energy without entropy =    -1002.87072066  energy(sigma->0) =    -1002.87072066


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




--------------------------------------- Iteration      2(   5)  ---------------------------------------


    TRIAL :  cpu time      3.0621: real time      3.0693
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1391: real time      0.1394
    --------------------------------------------
      LOOP:  cpu time      3.2021: real time      3.2101

 eigenvalue-minimisations  :  3840
 total energy-change (2. order) :-0.2246816E-05  (-0.2245527E-05)
 number of electron     771.0000122 magnetization      -1.0000001
 augmentation part      164.0912923 magnetization      -0.0605787

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1010.13206233
  Ewald energy   TEWEN  =     -5422.16045182
  -Hartree energ DENC   =    -64291.96223508
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.93308383
  PAW double counting   =     84667.47450698   -92101.88937264
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21650.67515810
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.87072290 eV

  energy without entropy =    -1002.87072290  energy(sigma->0) =    -1002.87072290


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




--------------------------------------- Iteration      2(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4177: real time      0.4187
    SETDIJ:  cpu time      1.8033: real time      1.8076
    TRIAL :  cpu time      1.7465: real time      1.7510
    CORREC:  cpu time     12.3845: real time     12.4147
    CHARGE:  cpu time      0.1482: real time      0.1486
    --------------------------------------------
      LOOP:  cpu time     16.5011: real time     16.5418

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1846472E-02  (-0.3090406E-08)
 number of electron     771.0000122 magnetization      -1.0000001
 augmentation part      164.0940545 magnetization      -0.0605845

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1010.13206233
  Ewald energy   TEWEN  =     -5422.16045182
  -Hartree energ DENC   =    -64291.20672251
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.84273810
  PAW double counting   =     84669.09314683   -92103.61206727
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21651.23442370
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.86887643 eV

  energy without entropy =    -1002.86887643  energy(sigma->0) =    -1002.86887643


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




--------------------------------------- Iteration      2(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4302: real time      0.4312
    SETDIJ:  cpu time      1.8095: real time      1.8137
    TRIAL :  cpu time      1.7252: real time      1.7295
    CORREC:  cpu time      3.0664: real time      3.0738
    CHARGE:  cpu time      0.1581: real time      0.1585
    --------------------------------------------
      LOOP:  cpu time      7.1901: real time      7.2080

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8080737E-04  (-0.2756374E-03)
 number of electron     771.0000122 magnetization      -1.0000001
 augmentation part      164.0945970 magnetization      -0.0606060

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1010.13206233
  Ewald energy   TEWEN  =     -5422.16045182
  -Hartree energ DENC   =    -64291.81336912
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.87142937
  PAW double counting   =     84669.38436909   -92104.16069096
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21650.39914773
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.86895724 eV

  energy without entropy =    -1002.86895724  energy(sigma->0) =    -1002.86895724


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




--------------------------------------- Iteration      2(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4326: real time      0.4336
    SETDIJ:  cpu time      1.7954: real time      1.7997
    TRIAL :  cpu time      1.7278: real time      1.7321
    CORREC:  cpu time      3.0474: real time      3.0549
    CHARGE:  cpu time      0.1403: real time      0.1406
    --------------------------------------------
      LOOP:  cpu time      7.1443: real time      7.1620

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2917451E-03  (-0.1785864E-03)
 number of electron     771.0000122 magnetization      -1.0000001
 augmentation part      164.0920028 magnetization      -0.0606087

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1010.13206233
  Ewald energy   TEWEN  =     -5422.16045182
  -Hartree energ DENC   =    -64292.25560733
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.90926685
  PAW double counting   =     84668.41100468   -92103.16147141
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21650.02089388
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.86924898 eV

  energy without entropy =    -1002.86924898  energy(sigma->0) =    -1002.86924898


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




--------------------------------------- Iteration      2(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4166: real time      0.4175
    SETDIJ:  cpu time      1.8307: real time      1.8350
    TRIAL :  cpu time      1.7462: real time      1.7505
    CORREC:  cpu time      3.0283: real time      3.0357
    CHARGE:  cpu time      0.1402: real time      0.1405
    --------------------------------------------
      LOOP:  cpu time      7.1630: real time      7.1805

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1787900E-03  (-0.4720638E-04)
 number of electron     771.0000122 magnetization      -1.0000001
 augmentation part      164.0920250 magnetization      -0.0605849

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1010.13206233
  Ewald energy   TEWEN  =     -5422.16045182
  -Hartree energ DENC   =    -64291.85590487
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.90256192
  PAW double counting   =     84667.37967771   -92101.82192118
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21650.72229346
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.86942777 eV

  energy without entropy =    -1002.86942777  energy(sigma->0) =    -1002.86942777


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




--------------------------------------- Iteration      2(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4162: real time      0.4172
    SETDIJ:  cpu time      1.7962: real time      1.8004
    TRIAL :  cpu time      1.7940: real time      1.7984
    CORREC:  cpu time      3.1311: real time      3.1388
    CHARGE:  cpu time      0.1475: real time      0.1478
    --------------------------------------------
      LOOP:  cpu time      7.2860: real time      7.3039

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4833218E-04  (-0.4586027E-04)
 number of electron     771.0000122 magnetization      -1.0000001
 augmentation part      164.0940724 magnetization      -0.0605600

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1010.13206233
  Ewald energy   TEWEN  =     -5422.16045182
  -Hartree energ DENC   =    -64291.66250350
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.89629907
  PAW double counting   =     84667.14698612   -92101.53160618
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21650.96710372
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.86947611 eV

  energy without entropy =    -1002.86947611  energy(sigma->0) =    -1002.86947611


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




--------------------------------------- Iteration      2(  11)  ---------------------------------------


    POTLOK:  cpu time      0.4498: real time      0.4508
    SETDIJ:  cpu time      1.8102: real time      1.8145
    TRIAL :  cpu time      1.7687: real time      1.7731
    CORREC:  cpu time      3.0843: real time      3.0918
    CHARGE:  cpu time      0.1583: real time      0.1587
    --------------------------------------------
      LOOP:  cpu time      7.2721: real time      7.2902

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4809427E-04  (-0.2823439E-04)
 number of electron     771.0000122 magnetization      -1.0000001
 augmentation part      164.0947602 magnetization      -0.0605541

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1010.13206233
  Ewald energy   TEWEN  =     -5422.16045182
  -Hartree energ DENC   =    -64291.78450251
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.90108209
  PAW double counting   =     84667.38365817   -92101.90843690
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21650.70977716
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.86952420 eV

  energy without entropy =    -1002.86952420  energy(sigma->0) =    -1002.86952420


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




--------------------------------------- Iteration      2(  12)  ---------------------------------------


    POTLOK:  cpu time      0.4511: real time      0.4522
    SETDIJ:  cpu time      1.7736: real time      1.7778
    TRIAL :  cpu time      1.7372: real time      1.7416
    CORREC:  cpu time      3.0946: real time      3.1022
    CHARGE:  cpu time      0.1652: real time      0.1656
    --------------------------------------------
      LOOP:  cpu time      7.2225: real time      7.2407

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3324944E-04  (-0.1741512E-04)
 number of electron     771.0000122 magnetization      -1.0000001
 augmentation part      164.0940572 magnetization      -0.0605550

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1010.13206233
  Ewald energy   TEWEN  =     -5422.16045182
  -Hartree energ DENC   =    -64291.80979598
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.90103964
  PAW double counting   =     84667.60042633   -92102.18439015
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21650.62528940
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.86955745 eV

  energy without entropy =    -1002.86955745  energy(sigma->0) =    -1002.86955745


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




--------------------------------------- Iteration      2(  13)  ---------------------------------------


    POTLOK:  cpu time      0.4243: real time      0.4253
    SETDIJ:  cpu time      1.7868: real time      1.7910
    TRIAL :  cpu time      1.7648: real time      1.7692
    CORREC:  cpu time      3.1049: real time      3.1125
    CHARGE:  cpu time      0.1403: real time      0.1406
    --------------------------------------------
      LOOP:  cpu time      7.2219: real time      7.2399

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1906985E-04  (-0.7159084E-05)
 number of electron     771.0000122 magnetization      -1.0000001
 augmentation part      164.0935517 magnetization      -0.0605571

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1010.13206233
  Ewald energy   TEWEN  =     -5422.16045182
  -Hartree energ DENC   =    -64291.69349275
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.89563498
  PAW double counting   =     84667.62903488   -92102.16512879
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21650.78407695
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.86957652 eV

  energy without entropy =    -1002.86957652  energy(sigma->0) =    -1002.86957652


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




--------------------------------------- Iteration      2(  14)  ---------------------------------------


    POTLOK:  cpu time      0.4178: real time      0.4188
    SETDIJ:  cpu time      1.7724: real time      1.7765
    TRIAL :  cpu time      1.7856: real time      1.7900
    CORREC:  cpu time      3.1900: real time      3.1978
    CHARGE:  cpu time      0.1496: real time      0.1500
    --------------------------------------------
      LOOP:  cpu time      7.3162: real time      7.3344

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9635987E-05  (-0.5041531E-05)
 number of electron     771.0000122 magnetization      -1.0000001
 augmentation part      164.0932241 magnetization      -0.0605622

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1010.13206233
  Ewald energy   TEWEN  =     -5422.16045182
  -Hartree energ DENC   =    -64291.68078157
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.89490611
  PAW double counting   =     84667.67074275   -92102.18832360
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21650.81458195
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.86958616 eV

  energy without entropy =    -1002.86958616  energy(sigma->0) =    -1002.86958616


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




--------------------------------------- Iteration      2(  15)  ---------------------------------------


    POTLOK:  cpu time      0.4738: real time      0.4749
    SETDIJ:  cpu time      1.7683: real time      1.7725
    TRIAL :  cpu time      1.7595: real time      1.7639
    CORREC:  cpu time      3.0782: real time      3.0857
    CHARGE:  cpu time      0.1403: real time      0.1406
    --------------------------------------------
      LOOP:  cpu time      7.2210: real time      7.2387

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7381983E-05  (-0.5849185E-05)
 number of electron     771.0000122 magnetization      -1.0000001
 augmentation part      164.0928130 magnetization      -0.0605669

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1010.13206233
  Ewald energy   TEWEN  =     -5422.16045182
  -Hartree energ DENC   =    -64291.67867207
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.89452922
  PAW double counting   =     84667.72399622   -92102.23395012
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21650.82394889
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.86959354 eV

  energy without entropy =    -1002.86959354  energy(sigma->0) =    -1002.86959354


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




--------------------------------------- Iteration      2(  16)  ---------------------------------------


    POTLOK:  cpu time      0.4405: real time      0.4416
    SETDIJ:  cpu time      1.7690: real time      1.7732
    TRIAL :  cpu time      1.7429: real time      1.7473
    CORREC:  cpu time      3.0349: real time      3.0423
    CHARGE:  cpu time      0.1394: real time      0.1397
    --------------------------------------------
      LOOP:  cpu time      7.1276: real time      7.1452

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9164898E-05  (-0.5734253E-05)
 number of electron     771.0000122 magnetization      -1.0000001
 augmentation part      164.0927225 magnetization      -0.0605745

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1010.13206233
  Ewald energy   TEWEN  =     -5422.16045182
  -Hartree energ DENC   =    -64291.65685444
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.89329015
  PAW double counting   =     84667.76954432   -92102.26463499
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21650.85939985
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.86960270 eV

  energy without entropy =    -1002.86960270  energy(sigma->0) =    -1002.86960270


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




--------------------------------------- Iteration      2(  17)  ---------------------------------------


    POTLOK:  cpu time      0.4170: real time      0.4180
    SETDIJ:  cpu time      1.7599: real time      1.7641
    TRIAL :  cpu time      1.7265: real time      1.7308
    CORREC:  cpu time      3.1505: real time      3.1581
    CHARGE:  cpu time      0.1393: real time      0.1397
    --------------------------------------------
      LOOP:  cpu time      7.1941: real time      7.2119

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8591218E-05  (-0.4076641E-05)
 number of electron     771.0000122 magnetization      -1.0000001
 augmentation part      164.0923334 magnetization      -0.0605676

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1010.13206233
  Ewald energy   TEWEN  =     -5422.16045182
  -Hartree energ DENC   =    -64291.67347829
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.89355684
  PAW double counting   =     84667.85139779   -92102.35685492
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21650.83268483
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.86961129 eV

  energy without entropy =    -1002.86961129  energy(sigma->0) =    -1002.86961129


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




--------------------------------------- Iteration      2(  18)  ---------------------------------------


    POTLOK:  cpu time      0.4168: real time      0.4178
    SETDIJ:  cpu time      1.7876: real time      1.7918
    TRIAL :  cpu time      1.7255: real time      1.7298
    CORREC:  cpu time      3.1166: real time      3.1256
    CHARGE:  cpu time      0.1484: real time      0.1487
    --------------------------------------------
      LOOP:  cpu time      7.1959: real time      7.2152

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4621019E-05  (-0.1222381E-04)
 number of electron     771.0000122 magnetization      -1.0000001
 augmentation part      164.0921263 magnetization      -0.0605801

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1010.13206233
  Ewald energy   TEWEN  =     -5422.16045182
  -Hartree energ DENC   =    -64291.61198583
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.89101454
  PAW double counting   =     84667.81222082   -92102.28706749
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21650.92225006
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.86961592 eV

  energy without entropy =    -1002.86961592  energy(sigma->0) =    -1002.86961592


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




--------------------------------------- Iteration      2(  19)  ---------------------------------------


    POTLOK:  cpu time      0.4889: real time      0.4900
    SETDIJ:  cpu time      1.7772: real time      1.7814
    TRIAL :  cpu time      1.8295: real time      1.8340
    CORREC:  cpu time      3.2538: real time      3.2617
    CHARGE:  cpu time      0.1397: real time      0.1400
    --------------------------------------------
      LOOP:  cpu time      7.4899: real time      7.5084

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1828863E-04  (-0.2688932E-05)
 number of electron     771.0000122 magnetization      -1.0000001
 augmentation part      164.0921160 magnetization      -0.0605801

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1010.13206233
  Ewald energy   TEWEN  =     -5422.16045182
  -Hartree energ DENC   =    -64291.61767517
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.89058530
  PAW double counting   =     84667.93116177   -92102.41790851
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21650.90424969
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.86963420 eV

  energy without entropy =    -1002.86963420  energy(sigma->0) =    -1002.86963420


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




--------------------------------------- Iteration      2(  20)  ---------------------------------------


    POTLOK:  cpu time      0.4169: real time      0.4179
    SETDIJ:  cpu time      1.7698: real time      1.7739
    TRIAL :  cpu time      1.7491: real time      1.7535
    CORREC:  cpu time      3.0472: real time      3.0546
    CHARGE:  cpu time      0.1400: real time      0.1403
    --------------------------------------------
      LOOP:  cpu time      7.1239: real time      7.1415

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2774890E-05  (-0.4660643E-05)
 number of electron     771.0000122 magnetization      -1.0000001
 augmentation part      164.0920643 magnetization      -0.0605809

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1010.13206233
  Ewald energy   TEWEN  =     -5422.16045182
  -Hartree energ DENC   =    -64291.61702940
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.89055978
  PAW double counting   =     84667.93321425   -92102.42023311
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21650.90460061
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.86963698 eV

  energy without entropy =    -1002.86963698  energy(sigma->0) =    -1002.86963698


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




--------------------------------------- Iteration      2(  21)  ---------------------------------------


    POTLOK:  cpu time      0.4178: real time      0.4188
    SETDIJ:  cpu time      1.7806: real time      1.7847
    TRIAL :  cpu time      1.7265: real time      1.7308
    CORREC:  cpu time      2.5654: real time      2.5714
    CHARGE:  cpu time      0.1416: real time      0.1420
    --------------------------------------------
      LOOP:  cpu time      6.6330: real time      6.6489

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5144684E-05  ( 0.2265536E-03)
 number of electron     771.0000122 magnetization      -1.0000001
 augmentation part      164.0919998 magnetization      -0.0605822

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1010.13206233
  Ewald energy   TEWEN  =     -5422.16045182
  -Hartree energ DENC   =    -64291.61381565
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.89048617
  PAW double counting   =     84667.93449507   -92102.42199236
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21650.90726746
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.86964212 eV

  energy without entropy =    -1002.86964212  energy(sigma->0) =    -1002.86964212


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




--------------------------------------- Iteration      2(  22)  ---------------------------------------


    POTLOK:  cpu time      0.4244: real time      0.4254
    SETDIJ:  cpu time      1.7783: real time      1.7825
    TRIAL :  cpu time      1.7285: real time      1.7328
    CORREC:  cpu time      3.0602: real time      3.0677
    CHARGE:  cpu time      0.1618: real time      0.1622
    --------------------------------------------
      LOOP:  cpu time      7.1545: real time      7.1722

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7509225E-05  (-0.4637017E-05)
 number of electron     771.0000122 magnetization      -1.0000001
 augmentation part      164.0919541 magnetization      -0.0605837

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1010.13206233
  Ewald energy   TEWEN  =     -5422.16045182
  -Hartree energ DENC   =    -64291.60997630
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.89041896
  PAW double counting   =     84667.93194491   -92102.41892319
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21650.91156613
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.86964963 eV

  energy without entropy =    -1002.86964963  energy(sigma->0) =    -1002.86964963


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




--------------------------------------- Iteration      2(  23)  ---------------------------------------


    POTLOK:  cpu time      0.4934: real time      0.4948
    SETDIJ:  cpu time      1.7746: real time      1.7815
    TRIAL :  cpu time      1.7885: real time      1.7937
    CORREC:  cpu time      3.1036: real time      3.1121
    CHARGE:  cpu time      0.1396: real time      0.1399
    --------------------------------------------
      LOOP:  cpu time      7.3005: real time      7.3232

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4221438E-05  (-0.2372087E-05)
 number of electron     771.0000122 magnetization      -1.0000001
 augmentation part      164.0918932 magnetization      -0.0605861

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1010.13206233
  Ewald energy   TEWEN  =     -5422.16045182
  -Hartree energ DENC   =    -64291.60859457
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.89044679
  PAW double counting   =     84667.92517874   -92102.41004949
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21650.91508744
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.86965385 eV

  energy without entropy =    -1002.86965385  energy(sigma->0) =    -1002.86965385


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




--------------------------------------- Iteration      2(  24)  ---------------------------------------


    POTLOK:  cpu time      0.4169: real time      0.4181
    SETDIJ:  cpu time      1.7714: real time      1.7760
    TRIAL :  cpu time      1.7695: real time      1.7746
    CORREC:  cpu time      3.0731: real time      3.0813
    CHARGE:  cpu time      0.1388: real time      0.1391
    --------------------------------------------
      LOOP:  cpu time      7.1706: real time      7.1903

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2337969E-05  (-0.4879324E-05)
 number of electron     771.0000122 magnetization      -1.0000001
 augmentation part      164.0917519 magnetization      -0.0605899

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1010.13206233
  Ewald energy   TEWEN  =     -5422.16045182
  -Hartree energ DENC   =    -64291.60956586
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.89060295
  PAW double counting   =     84667.92008338   -92102.40307001
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21650.91615876
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.86965619 eV

  energy without entropy =    -1002.86965619  energy(sigma->0) =    -1002.86965619


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




--------------------------------------- Iteration      2(  25)  ---------------------------------------


    POTLOK:  cpu time      0.4170: real time      0.4182
    SETDIJ:  cpu time      1.7851: real time      1.7896
    TRIAL :  cpu time      1.7311: real time      1.7356
    CORREC:  cpu time      3.0746: real time      3.0827
    CHARGE:  cpu time      0.1614: real time      0.1620
    --------------------------------------------
      LOOP:  cpu time      7.1701: real time      7.1893

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6933667E-05  (-0.1763074E-05)
 number of electron     771.0000122 magnetization      -1.0000001
 augmentation part      164.0917481 magnetization      -0.0605888

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1010.13206233
  Ewald energy   TEWEN  =     -5422.16045182
  -Hartree energ DENC   =    -64291.61227308
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.89100166
  PAW double counting   =     84667.91027478   -92102.38914277
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21650.91797581
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.86966313 eV

  energy without entropy =    -1002.86966313  energy(sigma->0) =    -1002.86966313


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




--------------------------------------- Iteration      2(  26)  ---------------------------------------


    POTLOK:  cpu time      0.4392: real time      0.4403
    SETDIJ:  cpu time      1.7858: real time      1.7903
    TRIAL :  cpu time      1.7226: real time      1.7271
    CORREC:  cpu time      2.5816: real time      2.5883
    CHARGE:  cpu time      0.1393: real time      0.1396
    --------------------------------------------
      LOOP:  cpu time      6.6692: real time      6.6868

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1348264E-05  ( 0.1344594E-05)
 number of electron     771.0000122 magnetization      -1.0000001
 augmentation part      164.0917389 magnetization      -0.0605886

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1010.13206233
  Ewald energy   TEWEN  =     -5422.16045182
  -Hartree energ DENC   =    -64291.61135250
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.89106535
  PAW double counting   =     84667.90373784   -92102.38238572
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21650.91918155
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.86966447 eV

  energy without entropy =    -1002.86966447  energy(sigma->0) =    -1002.86966447


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




--------------------------------------- Iteration      2(  27)  ---------------------------------------


    POTLOK:  cpu time      0.4198: real time      0.4211
    SETDIJ:  cpu time      1.8124: real time      1.8169
    TRIAL :  cpu time      1.8450: real time      1.8501
    CORREC:  cpu time      3.1356: real time      3.1438
    CHARGE:  cpu time      0.1598: real time      0.1604
    --------------------------------------------
      LOOP:  cpu time      7.3736: real time      7.3935

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1554479E-05  (-0.7086293E-05)
 number of electron     771.0000122 magnetization      -1.0000001
 augmentation part      164.0916686 magnetization      -0.0605909

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1010.13206233
  Ewald energy   TEWEN  =     -5422.16045182
  -Hartree energ DENC   =    -64291.61110061
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.89114144
  PAW double counting   =     84667.89859707   -92102.37697457
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21650.91978146
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.86966603 eV

  energy without entropy =    -1002.86966603  energy(sigma->0) =    -1002.86966603


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




--------------------------------------- Iteration      2(  28)  ---------------------------------------


    POTLOK:  cpu time      0.4870: real time      0.4881
    SETDIJ:  cpu time      1.8070: real time      1.8116
    TRIAL :  cpu time      1.7350: real time      1.7398
    CORREC:  cpu time      3.0928: real time      3.1009
    CHARGE:  cpu time      0.1387: real time      0.1390
    --------------------------------------------
      LOOP:  cpu time      7.2611: real time      7.2807

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1047447E-05  (-0.8965973E-05)
 number of electron     771.0000122 magnetization      -1.0000001
 augmentation part      164.0916540 magnetization      -0.0605909

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1010.13206233
  Ewald energy   TEWEN  =     -5422.16045182
  -Hartree energ DENC   =    -64291.61502925
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.89170023
  PAW double counting   =     84667.88009004   -92102.35750366
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21650.91737445
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.86966498 eV

  energy without entropy =    -1002.86966498  energy(sigma->0) =    -1002.86966498


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




--------------------------------------- Iteration      2(  29)  ---------------------------------------


    POTLOK:  cpu time      0.4185: real time      0.4195
    SETDIJ:  cpu time      1.8180: real time      1.8227
    TRIAL :  cpu time      1.7251: real time      1.7299
    CORREC:  cpu time      3.0589: real time      3.0670
    CHARGE:  cpu time      0.1396: real time      0.1399
    --------------------------------------------
      LOOP:  cpu time      7.1608: real time      7.1801

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8936608E-05  (-0.3536666E-06)
 number of electron     771.0000122 magnetization      -1.0000001
 augmentation part      164.0916319 magnetization      -0.0605911

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1010.13206233
  Ewald energy   TEWEN  =     -5422.16045182
  -Hartree energ DENC   =    -64291.61670889
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.89182613
  PAW double counting   =     84667.87955707   -92102.35679205
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21650.91600829
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.86967392 eV

  energy without entropy =    -1002.86967392  energy(sigma->0) =    -1002.86967392


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




--------------------------------------- Iteration      2(  30)  ---------------------------------------


    POTLOK:  cpu time      0.4178: real time      0.4188
    SETDIJ:  cpu time      1.7612: real time      1.7658
    TRIAL :  cpu time      1.7754: real time      1.7803
    CORREC:  cpu time      3.0461: real time      3.0543
    CHARGE:  cpu time      0.1388: real time      0.1391
    --------------------------------------------
      LOOP:  cpu time      7.1402: real time      7.1595

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3176247E-06  (-0.1665738E-06)
 number of electron     771.0000122 magnetization      -1.0000001
 augmentation part      164.0916076 magnetization      -0.0605919

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1010.13206233
  Ewald energy   TEWEN  =     -5422.16045182
  -Hartree energ DENC   =    -64291.61599060
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.89181671
  PAW double counting   =     84667.87850048   -92102.35454472
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21650.91790821
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.86967424 eV

  energy without entropy =    -1002.86967424  energy(sigma->0) =    -1002.86967424


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




--------------------------------------- Iteration      2(  31)  ---------------------------------------


    POTLOK:  cpu time      0.4164: real time      0.4176
    SETDIJ:  cpu time      1.8113: real time      1.8157
    TRIAL :  cpu time      1.8662: real time      1.8714
    CORREC:  cpu time      3.1703: real time      3.1788
    CHARGE:  cpu time      0.1397: real time      0.1400
    --------------------------------------------
      LOOP:  cpu time      7.4051: real time      7.4250

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1543958E-06  (-0.2865447E-06)
 number of electron     771.0000122 magnetization      -1.0000001
 augmentation part      164.0915872 magnetization      -0.0605930

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1010.13206233
  Ewald energy   TEWEN  =     -5422.16045182
  -Hartree energ DENC   =    -64291.61599720
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.89184010
  PAW double counting   =     84667.87801115   -92102.35300847
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21650.91897208
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.86967439 eV

  energy without entropy =    -1002.86967439  energy(sigma->0) =    -1002.86967439


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




--------------------------------------- Iteration      2(  32)  ---------------------------------------


    POTLOK:  cpu time      0.4249: real time      0.4259
    SETDIJ:  cpu time      1.8537: real time      1.8585
    TRIAL :  cpu time      1.7238: real time      1.7286
    CORREC:  cpu time      3.0886: real time      3.0967
    CHARGE:  cpu time      0.1540: real time      0.1544
    --------------------------------------------
      LOOP:  cpu time      7.2459: real time      7.2654

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3327004E-06  (-0.4108012E-06)
 number of electron     771.0000122 magnetization      -1.0000001
 augmentation part      164.0915407 magnetization      -0.0605935

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1010.13206233
  Ewald energy   TEWEN  =     -5422.16045182
  -Hartree energ DENC   =    -64291.61726094
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.89191795
  PAW double counting   =     84667.87840302   -92102.35297394
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21650.91821292
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.86967472 eV

  energy without entropy =    -1002.86967472  energy(sigma->0) =    -1002.86967472


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




--------------------------------------- Iteration      2(  33)  ---------------------------------------


    POTLOK:  cpu time      0.4265: real time      0.4275
    SETDIJ:  cpu time      1.7760: real time      1.7806
    TRIAL :  cpu time      1.7326: real time      1.7374
    CORREC:  cpu time      3.0477: real time      3.0557
    CHARGE:  cpu time      0.1463: real time      0.1467
    --------------------------------------------
      LOOP:  cpu time      7.1300: real time      7.1491

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5115435E-06  (-0.2237878E-06)
 number of electron     771.0000122 magnetization      -1.0000001
 augmentation part      164.0915303 magnetization      -0.0605939

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1010.13206233
  Ewald energy   TEWEN  =     -5422.16045182
  -Hartree energ DENC   =    -64291.61723183
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.89197134
  PAW double counting   =     84667.87673823   -92102.34947182
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21650.92013326
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.86967523 eV

  energy without entropy =    -1002.86967523  energy(sigma->0) =    -1002.86967523


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




--------------------------------------- Iteration      2(  34)  ---------------------------------------


    POTLOK:  cpu time      0.4187: real time      0.4197
    SETDIJ:  cpu time      1.7847: real time      1.7893
    TRIAL :  cpu time      1.7415: real time      1.7465
    CORREC:  cpu time      3.0845: real time      3.0927
    CHARGE:  cpu time      0.1391: real time      0.1394
    --------------------------------------------
      LOOP:  cpu time      7.1695: real time      7.1888

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2664019E-06  (-0.1626702E-06)
 number of electron     771.0000122 magnetization      -1.0000001
 augmentation part      164.0915167 magnetization      -0.0605937

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1010.13206233
  Ewald energy   TEWEN  =     -5422.16045182
  -Hartree energ DENC   =    -64291.61746898
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.89200387
  PAW double counting   =     84667.87636252   -92102.34884945
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21650.92017556
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.86967550 eV

  energy without entropy =    -1002.86967550  energy(sigma->0) =    -1002.86967550


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




--------------------------------------- Iteration      2(  35)  ---------------------------------------


    POTLOK:  cpu time      0.4185: real time      0.4197
    SETDIJ:  cpu time      1.7763: real time      1.7807
    TRIAL :  cpu time      1.7924: real time      1.7974
    CORREC:  cpu time      3.1491: real time      3.1574
    CHARGE:  cpu time      0.1484: real time      0.1490
    --------------------------------------------
      LOOP:  cpu time      7.2856: real time      7.3054

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1949084E-06  (-0.1552921E-06)
 number of electron     771.0000122 magnetization      -1.0000001
 augmentation part      164.0915125 magnetization      -0.0605943

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1010.13206233
  Ewald energy   TEWEN  =     -5422.16045182
  -Hartree energ DENC   =    -64291.61713424
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.89200373
  PAW double counting   =     84667.87559412   -92102.34753426
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21650.92105715
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.86967570 eV

  energy without entropy =    -1002.86967570  energy(sigma->0) =    -1002.86967570


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




--------------------------------------- Iteration      2(  36)  ---------------------------------------


    POTLOK:  cpu time      0.4615: real time      0.4626
    SETDIJ:  cpu time      1.8180: real time      1.8226
    TRIAL :  cpu time      1.8297: real time      1.8349
    CORREC:  cpu time      3.0979: real time      3.1061
    CHARGE:  cpu time      0.1424: real time      0.1427
    --------------------------------------------
      LOOP:  cpu time      7.3503: real time      7.3701

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1916342E-06  (-0.1019161E-06)
 number of electron     771.0000122 magnetization      -1.0000001
 augmentation part      164.0914940 magnetization      -0.0605933

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1010.13206233
  Ewald energy   TEWEN  =     -5422.16045182
  -Hartree energ DENC   =    -64291.61848232
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.89207963
  PAW double counting   =     84667.87644101   -92102.34873608
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21650.91943024
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.86967589 eV

  energy without entropy =    -1002.86967589  energy(sigma->0) =    -1002.86967589


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




--------------------------------------- Iteration      2(  37)  ---------------------------------------


    POTLOK:  cpu time      0.4374: real time      0.4385
    SETDIJ:  cpu time      1.8050: real time      1.8096
    TRIAL :  cpu time      1.7272: real time      1.7320
    CORREC:  cpu time      3.0697: real time      3.0778
    CHARGE:  cpu time      0.1387: real time      0.1390
    --------------------------------------------
      LOOP:  cpu time      7.1790: real time      7.1983

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9468931E-07  (-0.1409371E-06)
 number of electron     771.0000122 magnetization      -1.0000001
 augmentation part      164.0914976 magnetization      -0.0605945

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1010.13206233
  Ewald energy   TEWEN  =     -5422.16045182
  -Hartree energ DENC   =    -64291.61669995
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.89201423
  PAW double counting   =     84667.87448042   -92102.34553345
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21650.92238933
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.86967598 eV

  energy without entropy =    -1002.86967598  energy(sigma->0) =    -1002.86967598


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




--------------------------------------- Iteration      2(  38)  ---------------------------------------


    POTLOK:  cpu time      0.4181: real time      0.4193
    SETDIJ:  cpu time      1.7741: real time      1.7785
    TRIAL :  cpu time      1.7698: real time      1.7747
    CORREC:  cpu time      3.0878: real time      3.0960
    CHARGE:  cpu time      0.1395: real time      0.1398
    --------------------------------------------
      LOOP:  cpu time      7.1902: real time      7.2096

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1642911E-06  (-0.8718297E-07)
 number of electron     771.0000122 magnetization      -1.0000001
 augmentation part      164.0914773 magnetization      -0.0605933

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1010.13206233
  Ewald energy   TEWEN  =     -5422.16045182
  -Hartree energ DENC   =    -64291.61948761
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.89214438
  PAW double counting   =     84667.87694995   -92102.34912445
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21650.91861052
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.86967615 eV

  energy without entropy =    -1002.86967615  energy(sigma->0) =    -1002.86967615


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




--------------------------------------- Iteration      2(  39)  ---------------------------------------


    POTLOK:  cpu time      0.4190: real time      0.4202
    SETDIJ:  cpu time      1.7913: real time      1.7959
    TRIAL :  cpu time      1.7411: real time      1.7457
    CORREC:  cpu time      3.1735: real time      3.1818
    CHARGE:  cpu time      0.1552: real time      0.1558
    --------------------------------------------
      LOOP:  cpu time      7.2813: real time      7.3006

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6523624E-07  (-0.1315820E-06)
 number of electron     771.0000122 magnetization      -1.0000001
 augmentation part      164.0914754 magnetization      -0.0605941

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1010.13206233
  Ewald energy   TEWEN  =     -5422.16045182
  -Hartree energ DENC   =    -64291.61713825
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.89205570
  PAW double counting   =     84667.87448550   -92102.34514791
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21650.92238335
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.86967621 eV

  energy without entropy =    -1002.86967621  energy(sigma->0) =    -1002.86967621


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




--------------------------------------- Iteration      2(  40)  ---------------------------------------


    POTLOK:  cpu time      0.4905: real time      0.4917
    SETDIJ:  cpu time      1.7781: real time      1.7827
    TRIAL :  cpu time      1.7424: real time      1.7473
    CORREC:  cpu time      3.0466: real time      3.0547
    CHARGE:  cpu time      0.1468: real time      0.1471
    --------------------------------------------
      LOOP:  cpu time      7.2053: real time      7.2246

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1623266E-06  (-0.9689995E-07)
 number of electron     771.0000122 magnetization      -1.0000001
 augmentation part      164.0914543 magnetization      -0.0605932

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1010.13206233
  Ewald energy   TEWEN  =     -5422.16045182
  -Hartree energ DENC   =    -64291.61916015
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.89215398
  PAW double counting   =     84667.87622189   -92102.34753310
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21650.91981110
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.86967637 eV

  energy without entropy =    -1002.86967637  energy(sigma->0) =    -1002.86967637


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




--------------------------------------- Iteration      2(  41)  ---------------------------------------


    POTLOK:  cpu time      0.4410: real time      0.4421
    SETDIJ:  cpu time      1.7780: real time      1.7826
    TRIAL :  cpu time      1.7495: real time      1.7545
    CORREC:  cpu time      3.0717: real time      3.0798
    CHARGE:  cpu time      0.1389: real time      0.1393
    --------------------------------------------
      LOOP:  cpu time      7.1800: real time      7.1996

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9412179E-07  (-0.2178097E-06)
 number of electron     771.0000122 magnetization      -1.0000001
 augmentation part      164.0914548 magnetization      -0.0605945

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1010.13206233
  Ewald energy   TEWEN  =     -5422.16045182
  -Hartree energ DENC   =    -64291.61722438
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.89208352
  PAW double counting   =     84667.87426783   -92102.34417747
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21650.92307807
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.86967647 eV

  energy without entropy =    -1002.86967647  energy(sigma->0) =    -1002.86967647


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




--------------------------------------- Iteration      2(  42)  ---------------------------------------


    POTLOK:  cpu time      0.4179: real time      0.4188
    SETDIJ:  cpu time      1.8102: real time      1.8148
    TRIAL :  cpu time      1.7261: real time      1.7309
    CORREC:  cpu time      3.0686: real time      3.0767
    CHARGE:  cpu time      0.1392: real time      0.1395
    --------------------------------------------
      LOOP:  cpu time      7.1631: real time      7.1821

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3094319E-06  (-0.1018094E-06)
 number of electron     771.0000122 magnetization      -1.0000001
 augmentation part      164.0914265 magnetization      -0.0605935

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1010.13206233
  Ewald energy   TEWEN  =     -5422.16045182
  -Hartree energ DENC   =    -64291.62152939
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.89229249
  PAW double counting   =     84667.87783546   -92102.34924332
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21650.91748414
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.86967678 eV

  energy without entropy =    -1002.86967678  energy(sigma->0) =    -1002.86967678


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




--------------------------------------- Iteration      2(  43)  ---------------------------------------


    POTLOK:  cpu time      0.4436: real time      0.4449
    SETDIJ:  cpu time      1.7796: real time      1.7840
    TRIAL :  cpu time      1.7278: real time      1.7327
    CORREC:  cpu time      3.1109: real time      3.1191
    CHARGE:  cpu time      0.1587: real time      0.1591
    --------------------------------------------
      LOOP:  cpu time      7.2218: real time      7.2411

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8128700E-07  (-0.2084737E-06)
 number of electron     771.0000122 magnetization      -1.0000001
 augmentation part      164.0913799 magnetization      -0.0605927

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1010.13206233
  Ewald energy   TEWEN  =     -5422.16045182
  -Hartree energ DENC   =    -64291.61793274
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.89214623
  PAW double counting   =     84667.87456785   -92102.34373135
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21650.92317896
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.86967686 eV

  energy without entropy =    -1002.86967686  energy(sigma->0) =    -1002.86967686


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




--------------------------------------- Iteration      2(  44)  ---------------------------------------


    POTLOK:  cpu time      0.4982: real time      0.4996
    SETDIJ:  cpu time      1.8359: real time      1.8406
    TRIAL :  cpu time      1.7669: real time      1.7719
    CORREC:  cpu time      3.1345: real time      3.1428
    CHARGE:  cpu time      0.1390: real time      0.1393
    --------------------------------------------
      LOOP:  cpu time      7.3754: real time      7.3953

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2809102E-06  (-0.3188423E-06)
 number of electron     771.0000122 magnetization      -1.0000001
 augmentation part      164.0914307 magnetization      -0.0605968

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1010.13206233
  Ewald energy   TEWEN  =     -5422.16045182
  -Hartree energ DENC   =    -64291.61520665
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.89206873
  PAW double counting   =     84667.87152755   -92102.33804323
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21650.92847565
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.86967714 eV

  energy without entropy =    -1002.86967714  energy(sigma->0) =    -1002.86967714


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




--------------------------------------- Iteration      2(  45)  ---------------------------------------


    POTLOK:  cpu time      0.4193: real time      0.4203
    SETDIJ:  cpu time      1.8122: real time      1.8168
    TRIAL :  cpu time      1.7636: real time      1.7685
    CORREC:  cpu time      3.1149: real time      3.1232
    CHARGE:  cpu time      0.1388: real time      0.1391
    --------------------------------------------
      LOOP:  cpu time      7.2500: real time      7.2692

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1954031E-06  (-0.2821913E-06)
 number of electron     771.0000122 magnetization      -1.0000001
 augmentation part      164.0913785 magnetization      -0.0605950

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1010.13206233
  Ewald energy   TEWEN  =     -5422.16045182
  -Hartree energ DENC   =    -64291.62741477
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.89261346
  PAW double counting   =     84667.88209553   -92102.35444232
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21650.91098134
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.86967733 eV

  energy without entropy =    -1002.86967733  energy(sigma->0) =    -1002.86967733


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




--------------------------------------- Iteration      2(  46)  ---------------------------------------


    POTLOK:  cpu time      0.4197: real time      0.4210
    SETDIJ:  cpu time      1.8067: real time      1.8112
    TRIAL :  cpu time      1.7308: real time      1.7356
    CORREC:  cpu time     12.3927: real time     12.4269
    CHARGE:  cpu time      0.1470: real time      0.1474
    --------------------------------------------
      LOOP:  cpu time     16.4977: real time     16.5433

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2558954E-06  (-0.6229633E-07)
 number of electron     771.0000122 magnetization      -1.0000001
 augmentation part      164.0912465 magnetization      -0.0605935

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1010.13206233
  Ewald energy   TEWEN  =     -5422.16045182
  -Hartree energ DENC   =    -64291.61976064
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.89229164
  PAW double counting   =     84667.87540442   -92102.34329340
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21650.92277173
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.86967759 eV

  energy without entropy =    -1002.86967759  energy(sigma->0) =    -1002.86967759


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




--------------------------------------- Iteration      2(  47)  ---------------------------------------


    POTLOK:  cpu time      0.4846: real time      0.4858
    SETDIJ:  cpu time      1.7689: real time      1.7731
    TRIAL :  cpu time      1.7375: real time      1.7418
    CORREC:  cpu time      3.1017: real time      3.1092
    CHARGE:  cpu time      0.1484: real time      0.1487
    --------------------------------------------
      LOOP:  cpu time      7.2423: real time      7.2600

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3265450E-07  (-0.8955656E-06)
 number of electron     771.0000122 magnetization      -1.0000001
 augmentation part      164.0913079 magnetization      -0.0605968

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1010.13206233
  Ewald energy   TEWEN  =     -5422.16045182
  -Hartree energ DENC   =    -64291.61138340
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.89206074
  PAW double counting   =     84667.86620437   -92102.32615873
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21650.93885271
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.86967762 eV

  energy without entropy =    -1002.86967762  energy(sigma->0) =    -1002.86967762


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




--------------------------------------- Iteration      2(  48)  ---------------------------------------


    POTLOK:  cpu time      0.4395: real time      0.4406
    SETDIJ:  cpu time      1.8079: real time      1.8122
    TRIAL :  cpu time      1.7588: real time      1.7632
    CORREC:  cpu time      3.0960: real time      3.1035
    CHARGE:  cpu time      0.1398: real time      0.1402
    --------------------------------------------
      LOOP:  cpu time      7.2430: real time      7.2608

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9922514E-06  (-0.1191172E-06)
 number of electron     771.0000122 magnetization      -1.0000001
 augmentation part      164.0912896 magnetization      -0.0605974

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1010.13206233
  Ewald energy   TEWEN  =     -5422.16045182
  -Hartree energ DENC   =    -64291.62389378
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.89257605
  PAW double counting   =     84667.87835205   -92102.34458988
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21650.92057517
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.86967862 eV

  energy without entropy =    -1002.86967862  energy(sigma->0) =    -1002.86967862


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




--------------------------------------- Iteration      2(  49)  ---------------------------------------


    POTLOK:  cpu time      0.4183: real time      0.4193
    SETDIJ:  cpu time      1.8053: real time      1.8096
    TRIAL :  cpu time      1.7322: real time      1.7365
    CORREC:  cpu time      3.0869: real time      3.0944
    CHARGE:  cpu time      0.1402: real time      0.1406
    --------------------------------------------
      LOOP:  cpu time      7.1839: real time      7.2016

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1437147E-06  (-0.1063986E-06)
 number of electron     771.0000122 magnetization      -1.0000001
 augmentation part      164.0912486 magnetization      -0.0605964

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1010.13206233
  Ewald energy   TEWEN  =     -5422.16045182
  -Hartree energ DENC   =    -64291.62302615
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.89256426
  PAW double counting   =     84667.87721248   -92102.34241189
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21650.92246957
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.86967876 eV

  energy without entropy =    -1002.86967876  energy(sigma->0) =    -1002.86967876


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




--------------------------------------- Iteration      2(  50)  ---------------------------------------


    POTLOK:  cpu time      0.4189: real time      0.4199
    SETDIJ:  cpu time      1.8010: real time      1.8052
    TRIAL :  cpu time      1.7295: real time      1.7339
    CORREC:  cpu time      3.0935: real time      3.1011
    CHARGE:  cpu time      0.1497: real time      0.1501
    --------------------------------------------
      LOOP:  cpu time      7.1934: real time      7.2113

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1396693E-06  (-0.6518330E-07)
 number of electron     771.0000122 magnetization      -1.0000001
 augmentation part      164.0912380 magnetization      -0.0605960

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1010.13206233
  Ewald energy   TEWEN  =     -5422.16045182
  -Hartree energ DENC   =    -64291.62078171
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.89250693
  PAW double counting   =     84667.87519530   -92102.33798106
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21650.92707047
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.86967890 eV

  energy without entropy =    -1002.86967890  energy(sigma->0) =    -1002.86967890


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




--------------------------------------- Iteration      2(  51)  ---------------------------------------


    POTLOK:  cpu time      0.4895: real time      0.4906
    SETDIJ:  cpu time      1.8053: real time      1.8096
    TRIAL :  cpu time      1.7520: real time      1.7563
    CORREC:  cpu time      3.2653: real time      3.2733
    EDDIAG:  cpu time      0.4660: real time      0.4671
    CHARGE:  cpu time      0.1397: real time      0.1401
    --------------------------------------------
      LOOP:  cpu time      7.9186: real time      7.9382

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3083551E-07  (-0.3711809E-07)
 number of electron     771.0000122 magnetization      -1.0000001
 augmentation part      164.0912412 magnetization      -0.0605960

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1010.13206233
  Ewald energy   TEWEN  =     -5422.16045182
  -Hartree energ DENC   =    -64291.62143340
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.89254609
  PAW double counting   =     84667.87602251   -92102.33854040
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21650.92672584
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.86967893 eV

  energy without entropy =    -1002.86967893  energy(sigma->0) =    -1002.86967893


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


  average scaling for gradient   0.2786


 average (electrostatic) potential at core
  the test charge radii are     0.8846  0.8164  0.8588  1.0220  0.6768
  (the norm of the test charge is              1.0000)
       1 -88.2188       2 -54.5046       3 -51.8792       4 -54.6037       5 -54.8642
       6 -50.8412       7 -50.6096       8 -52.1440       9 -50.3117      10-103.6870
      11-105.2179      12-103.8718      13-104.7853      14-105.3898      15-104.0579
      16-105.1698      17-106.0633      18-105.7287      19-105.9678      20-105.3863
      21-105.5357      22-104.3031      23-105.5408      24 -85.1986      25 -85.5148
      26 -86.2280      27 -85.4393      28 -85.2164      29 -85.5641      30 -85.1866
      31 -83.7349      32 -86.0339      33 -86.1211      34 -84.2822      35 -85.3095
      36 -85.6365      37 -86.3370      38-126.0924      39-122.9896      40-125.4221
      41-126.5817      42-125.7621      43-125.5447      44-125.4790      45-125.0006
      46-122.3289      47-123.5510      48-127.0881      49-125.2062      50-125.5296
      51-126.8751      52-125.2795      53-124.7602      54-124.1963      55-123.0540
      56-123.4107      57-122.6281      58-125.2779      59-126.4096      60-127.0361
      61-125.6655      62-125.3872      63-125.3290      64-124.1926      65-125.4980
      66-124.8340      67-125.0552      68-125.5768      69-122.5036      70-125.9706
      71-127.0306      72-122.5534      73-126.3404      74-123.6515      75-123.2054
      76-124.8973      77-126.8732      78-127.0784      79-126.6439      80-122.8354
      81-127.0158      82-124.1559      83-122.6202      84-125.9526      85-123.7152
      86-125.7239      87-125.8095      88-125.2172      89-125.6478      90-123.9353
      91-125.5139      92-123.7070      93-123.3466      94-126.5694      95-126.7622
      96-125.3934      97-125.4302      98-123.9282      99-124.9505     100-125.9602
     101-125.0938     102-126.0533     103-126.6229     104-127.1787     105-122.3484
     106-123.9639     107-125.9764     108-124.5422     109-123.2554
 
 
 
 E-fermi :  -0.7445     XC(G=0):  -6.7480     alpha+bet : -6.2059

 Fermi energy:        -0.7445069568

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.8206      1.00000
      2    -140.4588      1.00000
      3    -140.4509      1.00000
      4    -138.0759      1.00000
      5    -137.8050      1.00000
      6    -136.7731      1.00000
      7    -136.5356      1.00000
      8    -136.2446      1.00000
      9    -115.5476      1.00000
     10    -106.8865      1.00000
     11    -106.7948      1.00000
     12    -106.5519      1.00000
     13    -106.3639      1.00000
     14    -106.3568      1.00000
     15    -106.2142      1.00000
     16    -106.2128      1.00000
     17    -106.0389      1.00000
     18    -105.9906      1.00000
     19    -105.6075      1.00000
     20    -105.1252      1.00000
     21    -104.8813      1.00000
     22    -104.6969      1.00000
     23    -104.5092      1.00000
     24     -95.0536      1.00000
     25     -95.0469      1.00000
     26     -95.0235      1.00000
     27     -94.6891      1.00000
     28     -94.6762      1.00000
     29     -94.6677      1.00000
     30     -94.6615      1.00000
     31     -94.6570      1.00000
     32     -94.5926      1.00000
     33     -92.3672      1.00000
     34     -92.2615      1.00000
     35     -92.2439      1.00000
     36     -92.1044      1.00000
     37     -91.9813      1.00000
     38     -91.9700      1.00000
     39     -91.0009      1.00000
     40     -90.9869      1.00000
     41     -90.9760      1.00000
     42     -90.7824      1.00000
     43     -90.7487      1.00000
     44     -90.7200      1.00000
     45     -90.4699      1.00000
     46     -90.4580      1.00000
     47     -90.4506      1.00000
     48     -71.5616      1.00000
     49     -71.4201      1.00000
     50     -71.3795      1.00000
     51     -66.6426      1.00000
     52     -66.6155      1.00000
     53     -66.5890      1.00000
     54     -66.5689      1.00000
     55     -66.5243      1.00000
     56     -66.4702      1.00000
     57     -66.3133      1.00000
     58     -66.2920      1.00000
     59     -66.2356      1.00000
     60     -66.1300      1.00000
     61     -66.1243      1.00000
     62     -66.1036      1.00000
     63     -66.0985      1.00000
     64     -66.0488      1.00000
     65     -66.0205      1.00000
     66     -65.9874      1.00000
     67     -65.9639      1.00000
     68     -65.9566      1.00000
     69     -65.9419      1.00000
     70     -65.9077      1.00000
     71     -65.8893      1.00000
     72     -65.8048      1.00000
     73     -65.7869      1.00000
     74     -65.7648      1.00000
     75     -65.7191      1.00000
     76     -65.7089      1.00000
     77     -65.6757      1.00000
     78     -65.3582      1.00000
     79     -65.3408      1.00000
     80     -65.3096      1.00000
     81     -64.9045      1.00000
     82     -64.8679      1.00000
     83     -64.7875      1.00000
     84     -64.6524      1.00000
     85     -64.6099      1.00000
     86     -64.5645      1.00000
     87     -64.4742      1.00000
     88     -64.4308      1.00000
     89     -64.3681      1.00000
     90     -64.2790      1.00000
     91     -64.2421      1.00000
     92     -64.1921      1.00000
     93     -25.9844      1.00000
     94     -25.6821      1.00000
     95     -25.5259      1.00000
     96     -25.4363      1.00000
     97     -25.0014      1.00000
     98     -24.9362      1.00000
     99     -24.9127      1.00000
    100     -24.8675      1.00000
    101     -24.6431      1.00000
    102     -24.6052      1.00000
    103     -24.5980      1.00000
    104     -24.2441      1.00000
    105     -23.9230      1.00000
    106     -23.6991      1.00000
    107     -23.5995      1.00000
    108     -23.4575      1.00000
    109     -23.2187      1.00000
    110     -23.1892      1.00000
    111     -23.1429      1.00000
    112     -23.0971      1.00000
    113     -23.0755      1.00000
    114     -23.0255      1.00000
    115     -22.9893      1.00000
    116     -22.9403      1.00000
    117     -22.9108      1.00000
    118     -22.8463      1.00000
    119     -22.7274      1.00000
    120     -22.6806      1.00000
    121     -22.6508      1.00000
    122     -22.6417      1.00000
    123     -22.6148      1.00000
    124     -22.4734      1.00000
    125     -22.3491      1.00000
    126     -22.2831      1.00000
    127     -22.2449      1.00000
    128     -22.2379      1.00000
    129     -22.1917      1.00000
    130     -22.1348      1.00000
    131     -22.0628      1.00000
    132     -22.0350      1.00000
    133     -22.0005      1.00000
    134     -21.9823      1.00000
    135     -21.9256      1.00000
    136     -21.8638      1.00000
    137     -21.7898      1.00000
    138     -21.7774      1.00000
    139     -21.7479      1.00000
    140     -21.7284      1.00000
    141     -21.3151      1.00000
    142     -21.1630      1.00000
    143     -21.0033      1.00000
    144     -20.9431      1.00000
    145     -20.7663      1.00000
    146     -20.6992      1.00000
    147     -20.6534      1.00000
    148     -20.5732      1.00000
    149     -20.4502      1.00000
    150     -20.3568      1.00000
    151     -20.0523      1.00000
    152     -19.9093      1.00000
    153     -19.8984      1.00000
    154     -19.8572      1.00000
    155     -19.6396      1.00000
    156     -19.4216      1.00000
    157     -19.2526      1.00000
    158     -19.2126      1.00000
    159     -18.9903      1.00000
    160     -18.9198      1.00000
    161     -18.8520      1.00000
    162     -18.7991      1.00000
    163     -18.5862      1.00000
    164     -18.4106      1.00000
    165     -14.4400      1.00000
    166     -14.2931      1.00000
    167     -13.7761      1.00000
    168     -13.4210      1.00000
    169     -12.8614      1.00000
    170     -12.7920      1.00000
    171     -12.6643      1.00000
    172     -12.4876      1.00000
    173     -12.3092      1.00000
    174     -12.1769      1.00000
    175     -12.0551      1.00000
    176     -11.6190      1.00000
    177     -11.3587      1.00000
    178     -11.1885      1.00000
    179     -10.9042      1.00000
    180     -10.8130      1.00000
    181     -10.7901      1.00000
    182     -10.5987      1.00000
    183     -10.5204      1.00000
    184     -10.4814      1.00000
    185     -10.3627      1.00000
    186     -10.2646      1.00000
    187     -10.2574      1.00000
    188     -10.0467      1.00000
    189     -10.0148      1.00000
    190      -9.9697      1.00000
    191      -9.8367      1.00000
    192      -9.8331      1.00000
    193      -9.7376      1.00000
    194      -9.5947      1.00000
    195      -9.4754      1.00000
    196      -9.4308      1.00000
    197      -9.2964      1.00000
    198      -9.2874      1.00000
    199      -9.2196      1.00000
    200      -9.1694      1.00000
    201      -9.1187      1.00000
    202      -9.0797      1.00000
    203      -9.0000      1.00000
    204      -8.9322      1.00000
    205      -8.8626      1.00000
    206      -8.8331      1.00000
    207      -8.7399      1.00000
    208      -8.7115      1.00000
    209      -8.6542      1.00000
    210      -8.5546      1.00000
    211      -8.5236      1.00000
    212      -8.4742      1.00000
    213      -8.3036      1.00000
    214      -8.2645      1.00000
    215      -8.0761      1.00000
    216      -7.9707      1.00000
    217      -7.9363      1.00000
    218      -7.8530      1.00000
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    220      -7.7824      1.00000
    221      -7.7251      1.00000
    222      -7.6668      1.00000
    223      -7.6382      1.00000
    224      -7.5991      1.00000
    225      -7.5275      1.00000
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    227      -7.4391      1.00000
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    230      -7.2975      1.00000
    231      -7.2708      1.00000
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    233      -7.1198      1.00000
    234      -7.0141      1.00000
    235      -6.9692      1.00000
    236      -6.9410      1.00000
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    238      -6.8448      1.00000
    239      -6.7904      1.00000
    240      -6.7761      1.00000
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    248      -6.3969      1.00000
    249      -6.3172      1.00000
    250      -6.2773      1.00000
    251      -6.2191      1.00000
    252      -6.2056      1.00000
    253      -6.1787      1.00000
    254      -6.1555      1.00000
    255      -6.1414      1.00000
    256      -6.1066      1.00000
    257      -6.0738      1.00000
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    259      -6.0138      1.00000
    260      -5.9649      1.00000
    261      -5.9335      1.00000
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    263      -5.8574      1.00000
    264      -5.8517      1.00000
    265      -5.8180      1.00000
    266      -5.7855      1.00000
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    268      -5.7588      1.00000
    269      -5.7279      1.00000
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    272      -5.6572      1.00000
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    275      -5.5638      1.00000
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    278      -5.4817      1.00000
    279      -5.4458      1.00000
    280      -5.4357      1.00000
    281      -5.4346      1.00000
    282      -5.4125      1.00000
    283      -5.3819      1.00000
    284      -5.3661      1.00000
    285      -5.3339      1.00000
    286      -5.2975      1.00000
    287      -5.2898      1.00000
    288      -5.2640      1.00000
    289      -5.2475      1.00000
    290      -5.2199      1.00000
    291      -5.1820      1.00000
    292      -5.1437      1.00000
    293      -5.0865      1.00000
    294      -5.0486      1.00000
    295      -5.0095      1.00000
    296      -4.9645      1.00000
    297      -4.9316      1.00000
    298      -4.8821      1.00000
    299      -4.8577      1.00000
    300      -4.8268      1.00000
    301      -4.7705      1.00000
    302      -4.7383      1.00000
    303      -4.7157      1.00000
    304      -4.6436      1.00000
    305      -4.6135      1.00000
    306      -4.6021      1.00000
    307      -4.5643      1.00000
    308      -4.5311      1.00000
    309      -4.4900      1.00000
    310      -4.4722      1.00000
    311      -4.4360      1.00000
    312      -4.4085      1.00000
    313      -4.3797      1.00000
    314      -4.3578      1.00000
    315      -4.3271      1.00000
    316      -4.3127      1.00000
    317      -4.2559      1.00000
    318      -4.2283      1.00000
    319      -4.1929      1.00000
    320      -4.1680      1.00000
    321      -4.1525      1.00000
    322      -4.1260      1.00000
    323      -4.1058      1.00000
    324      -4.0678      1.00000
    325      -4.0108      1.00000
    326      -3.9777      1.00000
    327      -3.9697      1.00000
    328      -3.9120      1.00000
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    338      -3.6994      1.00000
    339      -3.6613      1.00000
    340      -3.6062      1.00000
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    365      -2.4517      1.00000
    366      -2.4253      1.00000
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    386       0.6937      0.00000
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    389       4.1532      0.00000
    390       4.2513      0.00000
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    392       4.6265      0.00000
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    414       6.1839      0.00000
    415       6.2075      0.00000
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    417       6.2722      0.00000
    418       6.3769      0.00000
    419       6.4143      0.00000
    420       6.4383      0.00000
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    450       7.5602      0.00000
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    478       8.4277      0.00000
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    480       8.4935      0.00000
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    519       9.7921      0.00000
    520       9.8123      0.00000
 Fermi energy:        -0.7445069568

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.8206      1.00000
      2    -140.5517      1.00000
      3    -140.4509      1.00000
      4    -138.0759      1.00000
      5    -137.8050      1.00000
      6    -136.7731      1.00000
      7    -136.5356      1.00000
      8    -136.2446      1.00000
      9    -115.5667      1.00000
     10    -106.8866      1.00000
     11    -106.7949      1.00000
     12    -106.5519      1.00000
     13    -106.3639      1.00000
     14    -106.3568      1.00000
     15    -106.2142      1.00000
     16    -106.2128      1.00000
     17    -106.0390      1.00000
     18    -105.9906      1.00000
     19    -105.6075      1.00000
     20    -105.1252      1.00000
     21    -104.8813      1.00000
     22    -104.6969      1.00000
     23    -104.5092      1.00000
     24     -95.0537      1.00000
     25     -95.0470      1.00000
     26     -95.0235      1.00000
     27     -94.8120      1.00000
     28     -94.7771      1.00000
     29     -94.7685      1.00000
     30     -94.6891      1.00000
     31     -94.6615      1.00000
     32     -94.6570      1.00000
     33     -92.3672      1.00000
     34     -92.2615      1.00000
     35     -92.2439      1.00000
     36     -92.1044      1.00000
     37     -91.9813      1.00000
     38     -91.9700      1.00000
     39     -91.0009      1.00000
     40     -90.9869      1.00000
     41     -90.9760      1.00000
     42     -90.7824      1.00000
     43     -90.7487      1.00000
     44     -90.7200      1.00000
     45     -90.4698      1.00000
     46     -90.4580      1.00000
     47     -90.4506      1.00000
     48     -71.5898      1.00000
     49     -71.4278      1.00000
     50     -71.3995      1.00000
     51     -66.6428      1.00000
     52     -66.6156      1.00000
     53     -66.5891      1.00000
     54     -66.5693      1.00000
     55     -66.5245      1.00000
     56     -66.4704      1.00000
     57     -66.3132      1.00000
     58     -66.2920      1.00000
     59     -66.2356      1.00000
     60     -66.1300      1.00000
     61     -66.1243      1.00000
     62     -66.1035      1.00000
     63     -66.0985      1.00000
     64     -66.0488      1.00000
     65     -66.0205      1.00000
     66     -65.9874      1.00000
     67     -65.9639      1.00000
     68     -65.9566      1.00000
     69     -65.9419      1.00000
     70     -65.9077      1.00000
     71     -65.8893      1.00000
     72     -65.8048      1.00000
     73     -65.7869      1.00000
     74     -65.7648      1.00000
     75     -65.7191      1.00000
     76     -65.7089      1.00000
     77     -65.6757      1.00000
     78     -65.3582      1.00000
     79     -65.3408      1.00000
     80     -65.3096      1.00000
     81     -64.9045      1.00000
     82     -64.8679      1.00000
     83     -64.7875      1.00000
     84     -64.6524      1.00000
     85     -64.6099      1.00000
     86     -64.5645      1.00000
     87     -64.4742      1.00000
     88     -64.4308      1.00000
     89     -64.3681      1.00000
     90     -64.2790      1.00000
     91     -64.2421      1.00000
     92     -64.1921      1.00000
     93     -25.9844      1.00000
     94     -25.7059      1.00000
     95     -25.5548      1.00000
     96     -25.4690      1.00000
     97     -25.0057      1.00000
     98     -24.9492      1.00000
     99     -24.9198      1.00000
    100     -24.8818      1.00000
    101     -24.6432      1.00000
    102     -24.6063      1.00000
    103     -24.5982      1.00000
    104     -24.2444      1.00000
    105     -23.9508      1.00000
    106     -23.7386      1.00000
    107     -23.6008      1.00000
    108     -23.5023      1.00000
    109     -23.2208      1.00000
    110     -23.2168      1.00000
    111     -23.1431      1.00000
    112     -23.0982      1.00000
    113     -23.0849      1.00000
    114     -23.0307      1.00000
    115     -23.0074      1.00000
    116     -22.9571      1.00000
    117     -22.9345      1.00000
    118     -22.8668      1.00000
    119     -22.7276      1.00000
    120     -22.6807      1.00000
    121     -22.6508      1.00000
    122     -22.6417      1.00000
    123     -22.6150      1.00000
    124     -22.4751      1.00000
    125     -22.3527      1.00000
    126     -22.2839      1.00000
    127     -22.2451      1.00000
    128     -22.2405      1.00000
    129     -22.1918      1.00000
    130     -22.1349      1.00000
    131     -22.0643      1.00000
    132     -22.0350      1.00000
    133     -22.0006      1.00000
    134     -21.9825      1.00000
    135     -21.9256      1.00000
    136     -21.8638      1.00000
    137     -21.7898      1.00000
    138     -21.7774      1.00000
    139     -21.7479      1.00000
    140     -21.7284      1.00000
    141     -21.3152      1.00000
    142     -21.1630      1.00000
    143     -21.0033      1.00000
    144     -20.9431      1.00000
    145     -20.7663      1.00000
    146     -20.6992      1.00000
    147     -20.6534      1.00000
    148     -20.5732      1.00000
    149     -20.4504      1.00000
    150     -20.3569      1.00000
    151     -20.0523      1.00000
    152     -19.9093      1.00000
    153     -19.8984      1.00000
    154     -19.8572      1.00000
    155     -19.6396      1.00000
    156     -19.4218      1.00000
    157     -19.2528      1.00000
    158     -19.2127      1.00000
    159     -18.9903      1.00000
    160     -18.9198      1.00000
    161     -18.8520      1.00000
    162     -18.7991      1.00000
    163     -18.5862      1.00000
    164     -18.4106      1.00000
    165     -14.4428      1.00000
    166     -14.3311      1.00000
    167     -13.8505      1.00000
    168     -13.4469      1.00000
    169     -12.8820      1.00000
    170     -12.8170      1.00000
    171     -12.7147      1.00000
    172     -12.4964      1.00000
    173     -12.3187      1.00000
    174     -12.1781      1.00000
    175     -12.0589      1.00000
    176     -11.6279      1.00000
    177     -11.3857      1.00000
    178     -11.1992      1.00000
    179     -10.9160      1.00000
    180     -10.8173      1.00000
    181     -10.8012      1.00000
    182     -10.6172      1.00000
    183     -10.5397      1.00000
    184     -10.4914      1.00000
    185     -10.3688      1.00000
    186     -10.2837      1.00000
    187     -10.2651      1.00000
    188     -10.0572      1.00000
    189     -10.0271      1.00000
    190      -9.9706      1.00000
    191      -9.8480      1.00000
    192      -9.8415      1.00000
    193      -9.7414      1.00000
    194      -9.6000      1.00000
    195      -9.4803      1.00000
    196      -9.4322      1.00000
    197      -9.3059      1.00000
    198      -9.2923      1.00000
    199      -9.2212      1.00000
    200      -9.1715      1.00000
    201      -9.1257      1.00000
    202      -9.0832      1.00000
    203      -9.0015      1.00000
    204      -8.9333      1.00000
    205      -8.8657      1.00000
    206      -8.8361      1.00000
    207      -8.7408      1.00000
    208      -8.7160      1.00000
    209      -8.6583      1.00000
    210      -8.5567      1.00000
    211      -8.5254      1.00000
    212      -8.4748      1.00000
    213      -8.3043      1.00000
    214      -8.2656      1.00000
    215      -8.0847      1.00000
    216      -7.9735      1.00000
    217      -7.9407      1.00000
    218      -7.8690      1.00000
    219      -7.8188      1.00000
    220      -7.7975      1.00000
    221      -7.7384      1.00000
    222      -7.7319      1.00000
    223      -7.6625      1.00000
    224      -7.6092      1.00000
    225      -7.5455      1.00000
    226      -7.5167      1.00000
    227      -7.4893      1.00000
    228      -7.3773      1.00000
    229      -7.3605      1.00000
    230      -7.3378      1.00000
    231      -7.2729      1.00000
    232      -7.1971      1.00000
    233      -7.1253      1.00000
    234      -7.0635      1.00000
    235      -6.9881      1.00000
    236      -6.9437      1.00000
    237      -6.9278      1.00000
    238      -6.8556      1.00000
    239      -6.8270      1.00000
    240      -6.7808      1.00000
    241      -6.7409      1.00000
    242      -6.6475      1.00000
    243      -6.6234      1.00000
    244      -6.5681      1.00000
    245      -6.4672      1.00000
    246      -6.4579      1.00000
    247      -6.4449      1.00000
    248      -6.4082      1.00000
    249      -6.3330      1.00000
    250      -6.2853      1.00000
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    253      -6.1943      1.00000
    254      -6.1645      1.00000
    255      -6.1475      1.00000
    256      -6.1161      1.00000
    257      -6.0859      1.00000
    258      -6.0456      1.00000
    259      -6.0197      1.00000
    260      -5.9704      1.00000
    261      -5.9361      1.00000
    262      -5.9036      1.00000
    263      -5.8620      1.00000
    264      -5.8544      1.00000
    265      -5.8207      1.00000
    266      -5.7911      1.00000
    267      -5.7872      1.00000
    268      -5.7615      1.00000
    269      -5.7295      1.00000
    270      -5.7019      1.00000
    271      -5.6854      1.00000
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    274      -5.6041      1.00000
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    276      -5.5412      1.00000
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    280      -5.4388      1.00000
    281      -5.4358      1.00000
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    292      -5.1480      1.00000
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    296      -4.9697      1.00000
    297      -4.9394      1.00000
    298      -4.8902      1.00000
    299      -4.8591      1.00000
    300      -4.8357      1.00000
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    315      -4.3275      1.00000
    316      -4.3129      1.00000
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    319      -4.1936      1.00000
    320      -4.1692      1.00000
    321      -4.1536      1.00000
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    373      -1.9780      1.00000
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    397       5.1365      0.00000
    398       5.2395      0.00000
    399       5.2895      0.00000
    400       5.3550      0.00000
    401       5.5734      0.00000
    402       5.6014      0.00000
    403       5.7083      0.00000
    404       5.7314      0.00000
    405       5.8143      0.00000
    406       5.8441      0.00000
    407       5.8935      0.00000
    408       5.9360      0.00000
    409       5.9730      0.00000
    410       5.9984      0.00000
    411       6.0128      0.00000
    412       6.0769      0.00000
    413       6.1106      0.00000
    414       6.1686      0.00000
    415       6.1980      0.00000
    416       6.2289      0.00000
    417       6.2380      0.00000
    418       6.3496      0.00000
    419       6.4098      0.00000
    420       6.4345      0.00000
    421       6.4794      0.00000
    422       6.4891      0.00000
    423       6.5630      0.00000
    424       6.5894      0.00000
    425       6.6457      0.00000
    426       6.6755      0.00000
    427       6.7147      0.00000
    428       6.8068      0.00000
    429       6.8809      0.00000
    430       6.9014      0.00000
    431       6.9118      0.00000
    432       6.9639      0.00000
    433       6.9965      0.00000
    434       7.0549      0.00000
    435       7.0895      0.00000
    436       7.1266      0.00000
    437       7.1486      0.00000
    438       7.1688      0.00000
    439       7.2146      0.00000
    440       7.2419      0.00000
    441       7.2930      0.00000
    442       7.3340      0.00000
    443       7.3628      0.00000
    444       7.3844      0.00000
    445       7.4089      0.00000
    446       7.4199      0.00000
    447       7.4531      0.00000
    448       7.4798      0.00000
    449       7.4994      0.00000
    450       7.5301      0.00000
    451       7.5946      0.00000
    452       7.6234      0.00000
    453       7.6513      0.00000
    454       7.6811      0.00000
    455       7.7062      0.00000
    456       7.7285      0.00000
    457       7.7542      0.00000
    458       7.7789      0.00000
    459       7.7996      0.00000
    460       7.8472      0.00000
    461       7.8610      0.00000
    462       7.9116      0.00000
    463       7.9477      0.00000
    464       7.9556      0.00000
    465       8.0012      0.00000
    466       8.0361      0.00000
    467       8.0547      0.00000
    468       8.1293      0.00000
    469       8.1491      0.00000
    470       8.1666      0.00000
    471       8.2060      0.00000
    472       8.2253      0.00000
    473       8.2582      0.00000
    474       8.2802      0.00000
    475       8.3355      0.00000
    476       8.3490      0.00000
    477       8.3848      0.00000
    478       8.4234      0.00000
    479       8.4513      0.00000
    480       8.4858      0.00000
    481       8.5038      0.00000
    482       8.5294      0.00000
    483       8.5414      0.00000
    484       8.6049      0.00000
    485       8.6280      0.00000
    486       8.6631      0.00000
    487       8.6685      0.00000
    488       8.6974      0.00000
    489       8.7154      0.00000
    490       8.7731      0.00000
    491       8.7982      0.00000
    492       8.8313      0.00000
    493       8.8765      0.00000
    494       8.9264      0.00000
    495       8.9926      0.00000
    496       8.9955      0.00000
    497       9.0188      0.00000
    498       9.0681      0.00000
    499       9.0915      0.00000
    500       9.1241      0.00000
    501       9.1443      0.00000
    502       9.1477      0.00000
    503       9.2323      0.00000
    504       9.2508      0.00000
    505       9.2816      0.00000
    506       9.3258      0.00000
    507       9.3362      0.00000
    508       9.3435      0.00000
    509       9.4420      0.00000
    510       9.4451      0.00000
    511       9.5019      0.00000
    512       9.5410      0.00000
    513       9.5777      0.00000
    514       9.6005      0.00000
    515       9.6447      0.00000
    516       9.6579      0.00000
    517       9.7387      0.00000
    518       9.7530      0.00000
    519       9.7820      0.00000
    520       9.8076      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-79.926  16.358 -16.508  -0.033   0.000   0.100  -0.029   0.001
 16.358   3.734  -6.547   0.006  -0.001  -0.012   0.005  -0.002
-16.508  -6.547  15.594  -0.001   0.002   0.028   0.001  -0.001
 -0.033   0.006  -0.001 -74.292   0.001   0.003 -64.745   0.003
  0.000  -0.001   0.002   0.001 -74.318   0.002   0.003 -64.789
  0.100  -0.012   0.028   0.003   0.002 -74.275  -0.005   0.001
 -0.029   0.005   0.001 -64.745   0.003  -0.005 -56.480   0.004
  0.001  -0.002  -0.001   0.003 -64.789   0.001   0.004 -56.533
  0.088  -0.011   0.014  -0.005   0.001 -64.749  -0.011   0.001
 -0.021  -0.001  -0.000   7.840  -0.014   0.070   4.358  -0.016
  0.007   0.002  -0.014  -0.014   8.016   0.006  -0.016   4.558
  0.047  -0.018  -0.003   0.070   0.006   8.005   0.078   0.007
 -0.006  -0.035   0.026   0.072  -0.002  -0.035   0.062  -0.002
  0.003   0.007  -0.004   0.003  -0.032  -0.002   0.003  -0.028
 -0.028  -0.028   0.016   0.017   0.002  -0.043   0.014   0.001
  0.002  -0.003   0.002  -0.002   0.070   0.001  -0.002   0.060
 -0.001  -0.041   0.027   0.025  -0.001   0.072   0.021  -0.001
 -0.067   0.015   0.127  -0.048   0.000   0.022  -0.044   0.000
  0.014  -0.003  -0.031  -0.001   0.022   0.000  -0.002   0.020
 -0.043   0.010   0.125  -0.014  -0.004   0.028  -0.012  -0.005
 -0.007   0.001   0.008   0.000  -0.051  -0.003   0.000  -0.046
 -0.085   0.017   0.155  -0.025  -0.001  -0.051  -0.022  -0.001
  0.126   0.052  -0.054   0.026   0.002  -0.004   0.020   0.003
 -0.027  -0.013   0.012   0.001  -0.008   0.002   0.001  -0.006
  0.100   0.051  -0.053   0.007   0.007  -0.014   0.007   0.008
  0.011   0.004  -0.004   0.002   0.032   0.005   0.003   0.025
  0.151   0.062  -0.061   0.016   0.002   0.031   0.015   0.002
 -0.005   0.000   0.013  -0.030  -0.001  -0.016  -0.021  -0.001
 -0.002  -0.001   0.003  -0.003  -0.015   0.004  -0.002  -0.011
 -0.001  -0.001   0.003  -0.037   0.003   0.010  -0.027   0.002
 -0.001  -0.000   0.003  -0.006  -0.021   0.002  -0.004  -0.015
 -0.002   0.000   0.006   0.010  -0.001  -0.014   0.007  -0.001
 -0.001  -0.000   0.003  -0.006  -0.018  -0.000  -0.005  -0.012
 -0.001   0.001   0.006   0.036   0.001  -0.029   0.026   0.001
  0.007   0.004   0.001   0.035   0.002   0.007   0.043   0.002
  0.004   0.003  -0.001   0.006   0.012  -0.005   0.006   0.019
  0.002   0.003   0.004   0.060  -0.002  -0.018   0.065  -0.004
  0.002   0.002  -0.000   0.009   0.026  -0.003   0.010   0.033
  0.003   0.002  -0.001  -0.018  -0.001   0.023  -0.018   0.000
  0.003   0.002  -0.001   0.010   0.012  -0.002   0.011   0.020
  0.002  -0.000  -0.005  -0.059  -0.003   0.032  -0.062  -0.003
 pseudopotential strength for first ion, spin component:           2
-79.926  16.361 -16.511  -0.033   0.000   0.099  -0.029   0.000
 16.361   3.734  -6.546   0.006  -0.001  -0.012   0.005  -0.001
-16.511  -6.546  15.598  -0.002   0.002   0.027   0.001  -0.001
 -0.033   0.006  -0.002 -74.312   0.000   0.005 -64.763   0.002
  0.000  -0.001   0.002   0.000 -74.322   0.002   0.002 -64.793
  0.099  -0.012   0.027   0.005   0.002 -74.291  -0.003   0.001
 -0.029   0.005   0.001 -64.763   0.002  -0.003 -56.495   0.003
  0.000  -0.001  -0.001   0.002 -64.793   0.001   0.003 -56.536
  0.087  -0.010   0.013  -0.003   0.001 -64.763  -0.009   0.000
 -0.022  -0.001   0.000   7.829  -0.015   0.071   4.348  -0.017
  0.007   0.002  -0.014  -0.015   8.010   0.006  -0.017   4.553
  0.046  -0.018  -0.003   0.071   0.006   7.994   0.078   0.006
 -0.003  -0.035   0.026   0.072  -0.002  -0.037   0.062  -0.002
  0.002   0.007  -0.004   0.003  -0.032  -0.002   0.003  -0.028
 -0.019  -0.029   0.018   0.017   0.001  -0.043   0.014   0.001
  0.001  -0.003   0.002  -0.002   0.069   0.001  -0.002   0.060
  0.002  -0.041   0.027   0.025  -0.001   0.071   0.021  -0.001
 -0.070   0.015   0.127  -0.048   0.000   0.023  -0.043   0.000
  0.015  -0.003  -0.031  -0.001   0.022   0.000  -0.002   0.020
 -0.051   0.011   0.123  -0.014  -0.004   0.027  -0.013  -0.005
 -0.006   0.001   0.009   0.000  -0.050  -0.002   0.000  -0.045
 -0.087   0.017   0.155  -0.024  -0.001  -0.050  -0.021  -0.000
  0.127   0.052  -0.052   0.025   0.002  -0.006   0.019   0.003
 -0.028  -0.013   0.012   0.001  -0.009   0.002   0.001  -0.006
  0.106   0.051  -0.049   0.007   0.007  -0.013   0.007   0.007
  0.010   0.004  -0.004   0.002   0.031   0.005   0.003   0.024
  0.152   0.062  -0.059   0.015   0.002   0.029   0.015   0.002
 -0.005   0.000   0.012  -0.030  -0.001  -0.018  -0.021  -0.001
 -0.002  -0.001   0.003  -0.003  -0.016   0.004  -0.002  -0.011
 -0.001  -0.001   0.003  -0.036   0.003   0.010  -0.026   0.002
 -0.001  -0.000   0.003  -0.005  -0.021   0.002  -0.004  -0.015
 -0.002   0.000   0.006   0.010  -0.001  -0.013   0.007  -0.001
 -0.001  -0.000   0.003  -0.006  -0.018  -0.000  -0.005  -0.012
 -0.001   0.001   0.006   0.033   0.001  -0.028   0.023   0.001
  0.007   0.004   0.002   0.036   0.002   0.015   0.044   0.002
  0.004   0.003  -0.001   0.005   0.013  -0.004   0.005   0.019
  0.002   0.003   0.004   0.053  -0.002  -0.015   0.059  -0.004
  0.002   0.002   0.000   0.008   0.025  -0.003   0.009   0.032
  0.003   0.002  -0.001  -0.015  -0.000   0.020  -0.016   0.000
  0.003   0.002  -0.000   0.010   0.013  -0.001   0.011   0.020
  0.002  -0.000  -0.005  -0.046  -0.002   0.028  -0.051  -0.002
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.002   0.004  -0.001   0.000   0.001   0.001  -0.000  -0.001  -0.000   0.000  -0.000   0.001  -0.000   0.001   0.000
  0.002   0.927   0.002   0.095  -0.064  -0.143  -0.101   0.069   0.154   0.002  -0.002  -0.003   0.296  -0.068   0.278   0.022
  0.004   0.002   0.000   0.000  -0.000  -0.002  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.001   0.000  -0.001  -0.000
 -0.001   0.095   0.000   3.938   0.132  -0.604  -2.094  -0.142   0.646   0.050   0.003  -0.015   0.077   0.012  -0.011  -0.007
  0.000  -0.064  -0.000   0.132   2.220  -0.032  -0.142  -0.252   0.034   0.003   0.008  -0.001  -0.027  -0.033  -0.036   0.016
  0.001  -0.143  -0.002  -0.604  -0.032   2.464   0.646   0.034  -0.514  -0.015  -0.001   0.014  -0.006  -0.037   0.013  -0.017
  0.001  -0.101  -0.000  -2.094  -0.142   0.646   2.265   0.152  -0.690  -0.054  -0.003   0.016  -0.084  -0.013   0.011   0.008
 -0.000   0.069   0.000  -0.142  -0.252   0.034   0.152   0.292  -0.036  -0.003  -0.008   0.001   0.029   0.037   0.039  -0.017
 -0.001   0.154   0.001   0.646   0.034  -0.514  -0.690  -0.036   0.573   0.016   0.001  -0.014   0.008   0.041  -0.014   0.019
 -0.000   0.002   0.000   0.050   0.003  -0.015  -0.054  -0.003   0.016   0.001   0.000  -0.000   0.003   0.001   0.000  -0.000
  0.000  -0.002  -0.000   0.003   0.008  -0.001  -0.003  -0.008   0.001   0.000   0.000  -0.000  -0.001  -0.002  -0.001   0.000
 -0.000  -0.003  -0.000  -0.015  -0.001   0.014   0.016   0.001  -0.014  -0.000  -0.000   0.000  -0.001  -0.001   0.000  -0.000
  0.001   0.296  -0.001   0.077  -0.027  -0.006  -0.084   0.029   0.008   0.003  -0.001  -0.001   1.948   0.016  -0.068  -0.003
 -0.000  -0.068   0.000   0.012  -0.033  -0.037  -0.013   0.037   0.041   0.001  -0.002  -0.001   0.016   2.019   0.017  -0.005
  0.001   0.278  -0.001  -0.011  -0.036   0.013   0.011   0.039  -0.014   0.000  -0.001   0.000  -0.068   0.017   1.948  -0.006
  0.000   0.022  -0.000  -0.007   0.016  -0.017   0.008  -0.017   0.019  -0.000   0.000  -0.000  -0.003  -0.005  -0.006   2.010
  0.002   0.345  -0.001  -0.055  -0.016   0.114   0.059   0.018  -0.124  -0.002  -0.001   0.003  -0.076   0.019  -0.076  -0.005
  0.001  -0.071  -0.000  -0.063   0.000   0.036   0.069  -0.000  -0.039  -0.002   0.000   0.001  -0.005  -0.003   0.013   0.001
 -0.000   0.016   0.000  -0.011   0.003   0.002   0.012  -0.003  -0.003  -0.000   0.000   0.000  -0.003  -0.024  -0.004   0.006
  0.001  -0.066  -0.000  -0.010   0.002   0.022   0.011  -0.002  -0.024  -0.000   0.000   0.001   0.014  -0.004  -0.003   0.002
  0.000  -0.004  -0.000  -0.003  -0.008  -0.001   0.003   0.010   0.001  -0.000  -0.000  -0.000   0.001   0.005   0.002  -0.016
  0.001  -0.087  -0.000   0.023   0.004  -0.006  -0.025  -0.004   0.006   0.001   0.000  -0.000   0.016  -0.004   0.015   0.001
  0.000  -0.010  -0.000  -0.009  -0.000   0.005   0.010   0.000  -0.006  -0.000   0.000   0.000   0.001  -0.000   0.002   0.000
 -0.000   0.002   0.000  -0.001   0.000   0.000   0.002  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.001  -0.000   0.000
  0.000  -0.009  -0.000  -0.001   0.000   0.003   0.001  -0.000  -0.003  -0.000   0.000   0.000   0.002  -0.000   0.001   0.000
 -0.000  -0.001  -0.000  -0.000  -0.001  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.012  -0.000   0.004   0.001  -0.001  -0.004  -0.001   0.001   0.000   0.000  -0.000   0.002  -0.000   0.002   0.000
  0.001  -0.012  -0.000   0.060   0.004   0.006  -0.054  -0.004   0.002   0.001   0.000  -0.000   0.002  -0.001   0.002   0.001
  0.000   0.003   0.000   0.010   0.018  -0.007  -0.010  -0.013   0.006   0.000   0.000  -0.000   0.002   0.001   0.000   0.004
  0.000   0.006   0.000   0.087  -0.000  -0.028  -0.083  -0.001   0.028   0.002   0.000  -0.001  -0.002   0.002   0.002   0.001
  0.000  -0.001  -0.000   0.016   0.023  -0.005  -0.016  -0.017   0.005   0.000   0.000  -0.000  -0.001  -0.002   0.002  -0.000
  0.000  -0.007  -0.000  -0.029   0.000   0.021   0.029   0.000  -0.019  -0.001  -0.000   0.000   0.002  -0.000   0.004   0.002
  0.000  -0.003  -0.000   0.016   0.021  -0.003  -0.016  -0.015   0.004   0.000   0.000  -0.000  -0.000  -0.001   0.001   0.001
  0.000  -0.019  -0.000  -0.092  -0.005   0.050   0.089   0.005  -0.043  -0.002  -0.000   0.001   0.003  -0.003   0.005   0.000
  0.000  -0.001  -0.000   0.007   0.000   0.002  -0.003  -0.000   0.000   0.000   0.000  -0.000   0.001  -0.000   0.000   0.000
  0.000   0.000   0.000   0.001   0.003  -0.001  -0.001  -0.001   0.000   0.000   0.000  -0.000   0.000   0.001  -0.000  -0.000
  0.000   0.000   0.000   0.008  -0.000  -0.002  -0.005  -0.000   0.002   0.000   0.000  -0.000  -0.000   0.000  -0.001   0.000
  0.000  -0.000  -0.000   0.001   0.003  -0.000  -0.001  -0.001   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.001
  0.000  -0.000  -0.000  -0.003   0.000   0.002   0.002   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000   0.001   0.000
  0.000  -0.000  -0.000   0.002   0.003  -0.000  -0.001  -0.001   0.000   0.000   0.000  -0.000  -0.000   0.001   0.000   0.001
  0.000  -0.001  -0.000  -0.008  -0.000   0.006   0.006   0.000  -0.003  -0.000  -0.000   0.000   0.001  -0.000   0.000   0.000
 total augmentation occupancy for first ion, spin component:           2
  0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000
  0.000   0.003   0.000  -0.001  -0.001  -0.002   0.001   0.001   0.002  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000
 -0.000  -0.001  -0.000   0.000   0.000  -0.001  -0.001  -0.000   0.001  -0.000  -0.000  -0.000  -0.002  -0.000  -0.000  -0.000
 -0.000  -0.001  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.001  -0.000  -0.000  -0.000
 -0.000  -0.002  -0.000  -0.001  -0.000  -0.002   0.001   0.000   0.002  -0.000  -0.000  -0.000  -0.004  -0.000  -0.000  -0.001
  0.000   0.001  -0.000  -0.001  -0.000   0.001   0.001   0.000  -0.001  -0.000  -0.000   0.000   0.002   0.000   0.000   0.000
  0.000   0.001   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.001   0.000   0.000   0.000
  0.000   0.002  -0.000   0.001   0.000   0.002  -0.001  -0.000  -0.002   0.000   0.000   0.000   0.005   0.000   0.000   0.001
 -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000  -0.002  -0.001  -0.004   0.002   0.001   0.005  -0.000  -0.000  -0.000  -0.006   0.000  -0.002  -0.001
 -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.002   0.000  -0.001  -0.000
 -0.000   0.000  -0.000  -0.000  -0.000  -0.001   0.000   0.000   0.001  -0.000  -0.000  -0.000  -0.001   0.000  -0.000  -0.000
 -0.000   0.000  -0.000  -0.002  -0.000  -0.003   0.002   0.000   0.003  -0.000  -0.000  -0.000  -0.005   0.000  -0.001  -0.001
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.001   0.000   0.000   0.000   0.001  -0.000   0.000   0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000
  0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.001  -0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000
 -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
  0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000
  0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.001   0.000  -0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
  0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000
  0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000
 -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    FORLOC:  cpu time      0.0041: real time      0.0041
    FORNL :  cpu time      0.2749: real time      0.2756
    STRESS:  cpu time      2.6482: real time      2.6545
    FORCOR:  cpu time      0.3886: real time      0.3895
    OFIELD:  cpu time      0.0002: real time      0.0001

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  1010.13206  1010.13206  1010.13206
  Ewald    1886.06701 -1023.93678 -6284.63702  -872.48932   874.27040  -871.05527
  Hartree 24757.82815 21960.24395 17573.55105  -771.73438   742.97731  -973.25477
  E(xc)   -4578.33519 -4578.62516 -4577.46261    -0.39909     0.18825    -0.35395
  Local  -42053.43514-36319.12914-26699.63087  1637.30962 -1612.26046  1847.09845
  n-local   445.85471   435.82930   427.34735     8.50863    -3.26524     3.07470
  augment  3756.00095  3748.93057  3757.26520     1.43468    -0.83817    -1.03750
  Kinetic 14776.70315 14766.13997 14793.10270    -2.49935    -0.88061    -3.97294
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.81570    -0.41522    -0.33214     0.13079     0.19150     0.49873
  in kB       0.57672    -0.29357    -0.23483     0.09248     0.13539     0.35262
  external pressure =        0.02 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2266.08
      direct lattice vectors                 reciprocal lattice vectors
    13.761473139  0.148290159  0.186863192     0.072228331  0.041708156 -0.000819553
    -6.745453527 11.678978931 -0.127115409    -0.000921153  0.085095248  0.000308461
     0.187190340 -0.048776624 14.015029433    -0.000971379  0.000215711  0.071365698

  length of vectors
    13.763540634 13.487618414 14.016364343     0.083409674  0.085100793  0.071372634


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.116E+03 0.892E+02 0.828E+03   -.113E+03 -.942E+02 -.827E+03   -.241E+01 0.496E+01 -.115E+01
   0.429E+02 0.402E+03 0.146E+03   -.461E+02 -.403E+03 -.145E+03   0.328E+01 0.780E+00 -.142E+01
   -.585E+02 -.278E+03 -.152E+03   0.586E+02 0.289E+03 0.153E+03   0.301E-01 -.107E+02 -.124E+01
   -.846E+03 -.489E+03 0.103E+03   0.854E+03 0.495E+03 -.103E+03   -.786E+01 -.568E+01 -.151E+00
   0.182E+03 0.214E+03 -.213E+03   -.181E+03 -.215E+03 0.210E+03   -.745E+00 0.119E+01 0.313E+01
   0.104E+02 -.374E+03 -.299E+03   -.135E+02 0.373E+03 0.301E+03   0.307E+01 0.837E+00 -.194E+01
   -.264E+03 -.120E+03 0.254E+03   0.265E+03 0.122E+03 -.255E+03   -.197E+01 -.208E+01 0.839E+00
   0.587E+00 0.319E+03 0.338E+03   -.104E+02 -.312E+03 -.330E+03   0.990E+01 -.665E+01 -.830E+01
   0.310E+02 0.319E+03 0.199E+03   -.299E+02 -.317E+03 -.198E+03   -.105E+01 -.204E+01 -.133E+01
   -.118E+03 -.214E+03 0.183E+03   0.117E+03 0.208E+03 -.185E+03   0.673E+00 0.622E+01 0.233E+01
   0.661E+02 0.324E+03 0.822E+02   -.541E+02 -.326E+03 -.852E+02   -.120E+02 0.179E+01 0.308E+01
   -.222E+03 -.570E+02 -.210E+03   0.229E+03 0.502E+02 0.207E+03   -.708E+01 0.681E+01 0.241E+01
   -.321E+01 -.274E+03 -.116E+03   -.126E+01 0.270E+03 0.116E+03   0.451E+01 0.338E+01 -.115E+00
   0.228E+03 -.334E+02 0.273E+03   -.228E+03 0.380E+02 -.265E+03   -.392E-01 -.463E+01 -.792E+01
   -.267E+03 -.140E+03 0.190E+03   0.265E+03 0.141E+03 -.197E+03   0.186E+01 -.620E+00 0.717E+01
   0.691E+01 0.213E+03 0.308E+03   -.336E+01 -.217E+03 -.310E+03   -.355E+01 0.496E+01 0.206E+01
   -.289E+03 0.129E+03 -.236E+03   0.288E+03 -.133E+03 0.239E+03   0.926E+00 0.335E+01 -.362E+01
   -.222E+03 0.825E+02 -.243E+03   0.221E+03 -.854E+02 0.236E+03   0.723E+00 0.282E+01 0.644E+01
   0.404E+03 -.252E+03 0.265E+03   -.406E+03 0.258E+03 -.251E+03   0.159E+01 -.576E+01 -.137E+02
   0.301E+03 -.108E+03 0.152E+03   -.292E+03 0.105E+03 -.160E+03   -.927E+01 0.263E+01 0.820E+01
   -.189E+02 -.333E+03 -.354E+03   0.781E+01 0.333E+03 0.356E+03   0.111E+02 -.362E+00 -.223E+01
   0.223E+03 0.176E+03 -.238E+03   -.225E+03 -.169E+03 0.242E+03   0.198E+01 -.710E+01 -.461E+01
   0.853E+02 -.316E+03 -.334E+03   -.844E+02 0.311E+03 0.321E+03   -.906E+00 0.521E+01 0.130E+02
   0.115E+03 0.730E+02 -.131E+03   -.116E+03 -.717E+02 0.137E+03   0.169E+01 -.150E+01 -.544E+01
   0.126E+03 0.714E+02 -.923E+02   -.122E+03 -.737E+02 0.890E+02   -.414E+01 0.238E+01 0.340E+01
   -.433E+02 -.654E+02 -.102E+03   0.481E+02 0.676E+02 0.979E+02   -.510E+01 -.228E+01 0.379E+01
   0.154E+03 -.120E+03 0.936E+02   -.157E+03 0.122E+03 -.891E+02   0.409E+01 -.189E+01 -.446E+01
   0.808E+02 -.757E+02 0.121E+03   -.815E+02 0.762E+02 -.127E+03   0.858E+00 -.534E+00 0.615E+01
   -.688E+02 0.118E+03 -.125E+03   0.675E+02 -.118E+03 0.131E+03   0.122E+01 0.345E+00 -.582E+01
   -.515E+02 0.125E+03 -.119E+03   0.486E+02 -.123E+03 0.114E+03   0.302E+01 -.134E+01 0.483E+01
   -.812E+02 0.750E+02 -.897E+02   0.803E+02 -.759E+02 0.885E+02   0.935E+00 0.959E+00 0.120E+01
   -.242E+02 0.199E+03 0.736E+02   0.253E+02 -.193E+03 -.709E+02   -.119E+01 -.691E+01 -.306E+01
   -.138E+03 -.182E+03 0.462E+02   0.138E+03 0.187E+03 -.434E+02   0.187E+00 -.500E+01 -.293E+01
   -.132E+03 -.554E+02 0.789E+02   0.133E+03 0.526E+02 -.786E+02   -.105E+01 0.303E+01 -.221E+00
   0.128E+03 -.708E+01 -.922E+02   -.122E+03 0.207E+01 0.910E+02   -.620E+01 0.522E+01 0.133E+01
   0.595E+02 -.873E+02 0.825E+02   -.580E+02 0.866E+02 -.884E+02   -.153E+01 0.538E+00 0.625E+01
   0.755E+02 0.935E+02 -.437E+02   -.734E+02 -.889E+02 0.457E+02   -.232E+01 -.493E+01 -.208E+01
   -.151E+03 0.213E+03 -.131E+03   0.190E+03 -.211E+03 0.133E+03   -.396E+02 -.227E+01 -.160E+01
   -.177E+03 0.201E+03 -.160E+03   0.195E+03 -.218E+03 0.156E+03   -.177E+02 0.174E+02 0.386E+01
   0.398E+02 -.114E+03 -.351E+03   -.191E+02 0.127E+03 0.374E+03   -.207E+02 -.137E+02 -.227E+02
   0.407E+02 -.173E+03 0.354E+03   -.262E+02 0.176E+03 -.382E+03   -.146E+02 -.282E+01 0.279E+02
   -.199E+03 0.171E+03 0.256E+03   0.222E+03 -.143E+03 -.273E+03   -.231E+02 -.286E+02 0.166E+02
   0.796E+02 -.167E+03 -.296E+03   -.585E+02 0.189E+03 0.314E+03   -.210E+02 -.222E+02 -.187E+02
   -.691E+02 -.108E+03 0.240E+03   0.888E+02 0.870E+02 -.257E+03   -.198E+02 0.209E+02 0.174E+02
   0.566E+02 -.197E+03 -.207E+03   -.272E+02 0.218E+03 0.214E+03   -.294E+02 -.208E+02 -.659E+01
   0.262E+03 -.235E+03 0.225E+03   -.282E+03 0.252E+03 -.230E+03   0.203E+02 -.171E+02 0.515E+01
   0.136E+03 -.172E+03 0.474E+02   -.147E+03 0.192E+03 -.387E+02   0.109E+02 -.197E+02 -.865E+01
   -.192E+03 -.152E+02 -.349E+03   0.198E+03 -.866E+00 0.374E+03   -.649E+01 0.161E+02 -.245E+02
   -.782E+02 -.128E+03 0.332E+03   0.998E+02 0.115E+03 -.354E+03   -.217E+02 0.129E+02 0.222E+02
   0.939E+02 0.148E+03 -.357E+03   -.119E+03 -.138E+03 0.377E+03   0.254E+02 -.106E+02 -.204E+02
   0.144E+02 -.219E+03 0.245E+03   -.358E+02 0.211E+03 -.261E+03   0.214E+02 0.805E+01 0.159E+02
   0.147E+03 0.153E+03 -.406E+03   -.170E+03 -.144E+03 0.433E+03   0.232E+02 -.942E+01 -.280E+02
   -.934E+02 0.423E+02 0.135E+03   0.732E+02 -.466E+02 -.138E+03   0.204E+02 0.428E+01 0.328E+01
   0.755E+02 0.116E+03 -.304E+03   -.909E+02 -.102E+03 0.327E+03   0.155E+02 -.140E+02 -.238E+02
   0.101E+03 0.160E+03 0.449E+03   -.106E+03 -.169E+03 -.474E+03   0.480E+01 0.843E+01 0.250E+02
   -.151E+03 -.942E+02 -.205E+03   0.149E+03 0.938E+02 0.225E+03   0.196E+01 0.412E+00 -.204E+02
   0.237E+02 -.220E+03 -.480E+02   -.330E+02 0.225E+03 0.522E+02   0.932E+01 -.479E+01 -.416E+01
   0.326E+03 0.109E+03 0.146E+03   -.347E+03 -.137E+03 -.152E+03   0.210E+02 0.291E+02 0.622E+01
   0.308E+02 0.505E+03 -.887E+02   -.205E+02 -.535E+03 0.106E+03   -.104E+02 0.294E+02 -.169E+02
   -.116E+03 0.627E+02 0.469E+02   0.883E+02 -.665E+02 -.416E+02   0.275E+02 0.380E+01 -.534E+01
   0.320E+03 0.685E+01 0.122E+03   -.336E+03 -.326E+02 -.120E+03   0.165E+02 0.258E+02 -.198E+01
   -.444E+02 0.407E+03 -.113E+03   0.657E+02 -.429E+03 0.135E+03   -.213E+02 0.229E+02 -.227E+02
   0.345E+03 -.159E+03 -.113E+03   -.369E+03 0.149E+03 0.140E+03   0.234E+02 0.102E+02 -.278E+02
   -.126E+03 0.368E+03 0.326E+02   0.153E+03 -.385E+03 -.245E+02   -.271E+02 0.178E+02 -.814E+01
   0.126E+03 -.397E+03 0.415E+02   -.150E+03 0.412E+03 -.615E+02   0.242E+02 -.150E+02 0.200E+02
   -.396E+03 0.631E+02 -.410E+02   0.422E+03 -.491E+02 0.297E+02   -.258E+02 -.140E+02 0.113E+02
   0.199E+03 -.322E+03 -.499E+02   -.235E+03 0.334E+03 0.480E+02   0.361E+02 -.119E+02 0.185E+01
   0.909E+02 -.372E+03 0.560E+01   -.118E+03 0.389E+03 -.196E+02   0.273E+02 -.172E+02 0.141E+02
   -.360E+03 -.284E+03 -.211E+03   0.377E+03 0.301E+03 0.226E+03   -.163E+02 -.174E+02 -.153E+02
   -.277E+03 -.982E+02 -.118E+03   0.291E+03 0.127E+03 0.112E+03   -.137E+02 -.288E+02 0.621E+01
   0.306E+03 0.307E+03 -.144E+02   -.314E+03 -.335E+03 0.388E+01   0.846E+01 0.280E+02 0.105E+02
   0.949E+02 0.234E+03 0.104E+03   -.953E+02 -.242E+03 -.112E+03   0.415E+00 0.741E+01 0.850E+01
   0.302E+02 0.173E+03 0.171E+03   -.505E+02 -.162E+03 -.169E+03   0.204E+02 -.109E+02 -.230E+01
   -.110E+03 -.257E+03 -.222E+03   0.120E+03 0.266E+03 0.230E+03   -.104E+02 -.919E+01 -.784E+01
   -.481E+02 -.325E+03 -.474E+03   0.480E+02 0.338E+03 0.497E+03   0.196E+00 -.135E+02 -.232E+02
   0.206E+03 0.180E+03 -.361E+03   -.234E+03 -.165E+03 0.385E+03   0.282E+02 -.147E+02 -.240E+02
   -.135E+03 0.389E+03 0.349E+03   0.124E+03 -.410E+03 -.376E+03   0.104E+02 0.209E+02 0.276E+02
   -.198E+03 -.227E+03 0.325E+03   0.203E+03 0.212E+03 -.354E+03   -.490E+01 0.143E+02 0.289E+02
   0.136E+03 0.292E+03 -.356E+03   -.153E+03 -.298E+03 0.385E+03   0.166E+02 0.586E+01 -.288E+02
   0.627E+02 0.415E+03 0.292E+03   -.641E+02 -.435E+03 -.306E+03   0.135E+01 0.196E+02 0.143E+02
   0.163E+03 0.925E+02 -.268E+03   -.180E+03 -.102E+03 0.301E+03   0.169E+02 0.915E+01 -.327E+02
   -.144E+03 -.134E+03 0.339E+03   0.160E+03 0.114E+03 -.364E+03   -.168E+02 0.203E+02 0.252E+02
   -.315E+03 -.686E+02 0.459E+03   0.332E+03 0.677E+02 -.483E+03   -.167E+02 0.897E+00 0.241E+02
   0.624E+01 -.127E+03 -.380E+03   0.181E+02 0.133E+03 0.407E+03   -.243E+02 -.590E+01 -.275E+02
   0.842E+02 0.219E+03 0.489E+03   -.904E+02 -.228E+03 -.514E+03   0.617E+01 0.915E+01 0.251E+02
   0.277E+03 -.919E+02 0.303E+03   -.267E+03 0.112E+03 -.320E+03   -.987E+01 -.204E+02 0.165E+02
   -.198E+03 0.614E+02 -.144E+03   0.190E+03 -.819E+02 0.130E+03   0.747E+01 0.207E+02 0.142E+02
   0.246E+03 -.716E+02 0.324E+03   -.247E+03 0.999E+02 -.342E+03   0.451E+00 -.284E+02 0.175E+02
   0.679E+02 0.268E+02 0.304E+03   -.497E+02 -.717E+01 -.319E+03   -.182E+02 -.196E+02 0.147E+02
   -.136E+03 -.310E+02 -.334E+03   0.126E+03 0.116E+02 0.358E+03   0.996E+01 0.195E+02 -.244E+02
   -.231E+03 0.899E+02 -.280E+03   0.231E+03 -.118E+03 0.290E+03   -.478E+00 0.279E+02 -.994E+01
   0.342E+03 -.348E+03 0.140E+03   -.363E+03 0.364E+03 -.149E+03   0.213E+02 -.163E+02 0.916E+01
   0.123E+03 -.495E+03 0.260E+02   -.122E+03 0.517E+03 -.289E+02   -.113E+01 -.223E+02 0.289E+01
   0.714E+02 0.170E+03 -.233E+03   -.655E+02 -.165E+03 0.228E+03   -.584E+01 -.526E+01 0.515E+01
   -.270E+03 0.135E+02 -.176E+03   0.282E+03 -.539E+01 0.176E+03   -.118E+02 -.814E+01 0.120E+00
   0.169E+03 0.202E+03 -.510E+02   -.178E+03 -.203E+03 0.242E+02   0.911E+01 0.141E+01 0.269E+02
   0.270E+03 0.204E+03 -.912E+02   -.289E+03 -.218E+03 0.701E+02   0.191E+02 0.142E+02 0.212E+02
   -.273E+03 -.394E+02 -.595E+02   0.283E+03 0.436E+02 0.337E+02   -.107E+02 -.422E+01 0.260E+02
   -.338E+03 -.534E+02 -.953E+01   0.359E+03 0.703E+02 -.161E+02   -.211E+02 -.169E+02 0.257E+02
   0.117E+03 -.204E+03 -.467E+02   -.124E+03 0.214E+03 0.196E+02   0.781E+01 -.977E+01 0.274E+02
   0.366E+03 0.396E+02 0.662E-01   -.381E+03 -.508E+02 0.289E+02   0.154E+02 0.112E+02 -.292E+02
   -.128E+03 0.350E+03 0.126E+02   0.131E+03 -.367E+03 0.123E+02   -.346E+01 0.175E+02 -.249E+02
   0.179E+03 -.210E+01 0.207E+03   -.180E+03 0.112E+01 -.204E+03   0.156E+01 0.988E+00 -.359E+01
   0.282E+03 0.421E+02 0.101E+02   -.309E+03 -.550E+02 -.131E+02   0.268E+02 0.130E+02 0.300E+01
   -.248E+03 0.322E+03 -.888E+02   0.259E+03 -.338E+03 0.967E+02   -.115E+02 0.155E+02 -.784E+01
   -.132E+03 0.521E+03 -.152E+02   0.136E+03 -.550E+03 0.204E+02   -.401E+01 0.291E+02 -.518E+01
   -.153E+03 -.291E+03 -.101E+02   0.157E+03 0.296E+03 0.381E+02   -.463E+01 -.545E+01 -.281E+02
   -.280E+03 -.258E+03 0.104E+03   0.301E+03 0.271E+03 -.842E+02   -.210E+02 -.131E+02 -.202E+02
   0.437E+02 -.499E+02 -.961E+02   -.527E+02 0.410E+02 0.992E+02   0.906E+01 0.900E+01 -.308E+01
 -----------------------------------------------------------------------------------------------
   -.226E+02 -.357E+02 0.513E+01   -.711E-13 -.398E-12 0.753E-12   0.236E+02 0.361E+02 -.523E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.94053      7.92388      7.17800        -0.016361     -0.006276      0.007952
     -1.40624      5.03458      7.66050         0.049586      0.015852      0.027767
     -1.49554      2.73509      1.39240         0.048161      0.023420     -0.054923
      4.36239      8.74100      8.14893         0.004666      0.003015      0.014897
      3.93835      3.81702      6.18196        -0.026574     -0.037478      0.032447
     -1.19448     10.35958     10.76000        -0.056310     -0.002666     -0.025358
      8.50711      6.63363      3.22066        -0.007772      0.067233     -0.007340
      8.47035      1.45645      3.23899         0.035363     -0.028444      0.034703
      8.61547      9.00685     12.71864         0.019108      0.017523     -0.009135
     -3.81001     11.45974     12.37584         0.000015     -0.003292      0.014309
      5.59687      8.74687     12.76054        -0.012361     -0.001440      0.004690
     -5.20836      9.10291      1.65093         0.007007     -0.002030     -0.007826
      1.71381      2.82346      1.49119         0.040178     -0.020364     -0.004151
     -1.23897      2.59617     12.43335         0.002794     -0.000701     -0.020408
     10.02300      4.13740      3.45036        -0.003852      0.000375      0.010737
      5.49174      1.42951      2.85556        -0.002329      0.017993      0.011829
      1.75121      5.10514     10.64689         0.000833     -0.004366     -0.015872
      8.51627      1.29408      6.12869        -0.007749     -0.022920     -0.011160
     -1.17318     10.35778      7.68116         0.001044      0.008131     -0.006088
      5.54082      6.73264      3.28110        -0.002551      0.009761     -0.001476
      1.75473     10.48972     11.11386         0.014451     -0.012677      0.000174
     -2.67940      7.77242     10.73610        -0.001036     -0.007467     -0.006746
      8.50258      6.45912      6.43564        -0.009654     -0.019649     -0.019745
     -1.28559      5.10050     10.80860        -0.033445     -0.113137     -0.010383
      5.50022      1.32568      6.09839        -0.033704     -0.026215     -0.050966
      5.46592      6.40675      6.52489        -0.082963      0.059191     -0.146511
     -2.84654      7.64205      7.55996         0.212794      0.085909      0.239984
      3.92251      4.12402      3.01953         0.097087     -0.042648     -0.016130
      3.35490      7.85103     11.01391        -0.086323     -0.197472     -0.211239
     10.08936      3.98094      6.52187        -0.036134      0.071294      0.019712
      3.07776      0.10316      1.66453        -0.013966      0.045282     -0.050350
      1.49429      4.94982      7.48902        -0.012946      0.082160     -0.150538
      1.91251     10.43644      7.87504         0.023186      0.109318     -0.047009
      2.00951      2.68116     12.43304        -0.052797      0.101565      0.076490
      5.37446      9.31404      1.83859        -0.031936     -0.022133      0.052129
      4.30074     11.59539     12.41457         0.063606     -0.203117      0.037724
     10.88851      0.27124      1.55475        -0.200674     -0.086868      0.033150
     12.12867      1.12283      1.56872         0.117590      0.094048      0.009378
     -1.26402      8.73578     10.59988         0.016202      0.011326      0.004343
      0.14371      5.39002     11.25210         0.034554      0.009042      0.010465
     -1.87269      6.46886      7.04601        -0.015155      0.016004     -0.011225
      1.83553      6.34479      7.06230        -0.031523     -0.028490      0.009960
      6.87518      1.81812      6.52384         0.032405      0.022085      0.000999
      5.06587     10.32807     12.12922        -0.069271      0.103181      0.013864
      6.79045      9.76914      1.98143         0.021347      0.009203      0.008045
     -5.21509     10.47230     12.32491        -0.006402     -0.001894     -0.011031
      8.73228      2.97941      3.60680         0.007974      0.015315      0.012137
      4.90473      4.97081      6.83593         0.007610     -0.007873      0.005766
      4.84548      3.04664      2.48426        -0.037764      0.056178      0.023839
      2.34808      8.86837     11.49074        -0.084994      0.103255      0.035461
      0.57816      9.77896      7.35616        -0.016129     -0.004572      0.003134
      9.09664      4.95456      7.15369         0.029437     -0.034663     -0.022000
      0.48178      2.56546     12.36068         0.031732     -0.004815     -0.001717
      2.29066      1.33246      2.15235         0.011805     -0.027814     -0.004735
      7.03006      6.47343      2.54221        -0.000717     -0.001091     -0.005266
     11.37153      3.32249      2.78710        -0.008140      0.007020      0.017762
     -2.47432     10.90463     11.50488         0.018239     -0.006955     -0.009871
     -1.73007      3.68904     11.14734         0.019481      0.073652     -0.021185
     11.35491      3.98270      7.47390        -0.030139     -0.022508      0.003663
      4.49963      7.33379      7.32297         0.016856     -0.037853     -0.007394
     -1.56554     11.63777      6.54261         0.009696      0.002041      0.002509
      4.44960      7.61299     12.01587         0.105615     -0.005621      0.106992
      4.89710      8.33280      2.89072         0.009793      0.023778     -0.023239
      4.49411      0.17238      2.24920         0.000637     -0.007253     -0.010320
     -4.12241      7.56428      6.74691        -0.149400     -0.024736     -0.102102
      2.47997      3.85329     11.54930         0.002208     -0.011850     -0.004229
      2.49757      4.00571      2.54643        -0.033496      0.001580     -0.015848
      2.95631     11.62582     11.72794        -0.058074     -0.003482     -0.026643
      8.95550      8.16310      3.08596         0.005307     -0.031391     -0.003885
      2.14699     11.74645      7.19992        -0.009592     -0.081790      0.048549
      2.40750      3.94420      6.72375         0.021621     -0.002141     -0.009182
     -4.07486      8.21307     11.53365        -0.000277      0.001467      0.004154
      9.68321      0.88466      2.19478         0.076609     -0.028515     -0.041773
      0.04162      2.99609      1.61077        -0.066690     -0.005264     -0.008028
      0.16468     10.77879     11.53792         0.029425      0.005132      0.013430
     -2.24402      6.13403     11.29691        -0.023467      0.034103      0.017428
      0.04126      4.59291      7.02809        -0.014195     -0.010788      0.005555
      3.03547      9.42584      7.41552         0.005822     -0.008322     -0.001726
      4.46351      2.37059      6.69354        -0.017530      0.026607     -0.003259
      7.16475      8.36792     12.35769        -0.017961     -0.007915     -0.018865
      4.42735     10.60376      2.15681        -0.003223      0.022446     -0.012065
      2.62400      1.41831     11.89732         0.039512     -0.077418     -0.037239
      9.58168      5.58337      2.66789         0.020847     -0.035641     -0.002930
      6.83909      6.57160      7.11959         0.052892      0.003245      0.023518
      7.12583      1.21553      2.43146        -0.026748     -0.003483     -0.016812
     -2.08994      8.92871      7.24605        -0.055833     -0.101903      0.002941
      2.69143      6.55559     10.59993         0.069025      0.138082      0.031551
      4.40784      5.52278      2.74378        -0.010960     -0.017935      0.006433
     11.84947      1.14790     12.25859         0.051631      0.081483     -0.018647
     -4.36108     10.55949      2.08312        -0.001031     -0.012886      0.007482
      9.60234      2.55533      6.59193        -0.000213     -0.016382      0.008473
     11.91056      3.21543     14.13931         0.000590     -0.021354      0.047339
     -1.12811     10.96832      9.23815         0.005772      0.000211      0.024082
     -1.22825      5.16768      9.23498         0.002278      0.004369     -0.007903
      4.03512      8.42334      9.69745        -0.004584      0.004779      0.032236
      5.30994      1.35039      4.61160        -0.002077     -0.007124      0.029626
      4.96886      8.87092      0.44979         0.007533     -0.009478     -0.028094
      3.19307      0.12075      0.15827        -0.008495     -0.002327      0.031941
     10.55350      4.42697      5.16289         0.002176     -0.006146      0.007148
      5.32347      6.69330      5.06067         0.009122     -0.021562      0.158367
     -3.11821      7.40766      9.01666         0.015004      0.009481     -0.149260
      1.63159      4.63167      8.95360         0.009418     -0.017203      0.141725
      3.91488      3.95859      4.60031        -0.007715     -0.000274     -0.032599
      3.90813     11.54159     13.98274         0.009341      0.013241      0.010431
      8.78935      8.72841      0.24103        -0.009122      0.003213      0.010582
      8.60680      0.57130      4.58318        -0.002938      0.010619     -0.008050
      1.97789     10.54562      9.35941         0.006816     -0.001090      0.031173
      2.44513      3.00329     13.86358        -0.002956     -0.012014     -0.066132
      8.24688      6.29486      4.79764         0.004448      0.008974      0.035434
 -----------------------------------------------------------------------------------
    total drift:                                1.027649      0.372547     -0.096152


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1002.86967893 eV

  energy  without entropy=    -1002.86967893  energy(sigma->0) =    -1002.86967893
 
 d Force =-0.2999928E-02[-0.851E-02, 0.251E-02]  d Energy =-0.3266124E-02 0.266E-03
 d Force =-0.1353889E+01[-0.139E+01,-0.132E+01]  d Ewald  =-0.1652224E+01 0.298E+00


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


    POTLOK:  cpu time      2.2486: real time      2.2540


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


 stress matrix after NEB project (eV)
      0.81570      0.12773      0.49873
      0.13079     -0.41522      0.19054
      0.49741      0.19150     -0.33214
  FORCES: max atom, RMS     0.332045    0.085482
  FORCE total and by dimension    0.892461    0.239984
  Stress total and by dimension    1.245248    0.815704
 Steepest descent step on ions:
 trial-energy change:    0.003266  1 .order    0.003059   -0.002557    0.008676
  (g-gl).g = 0.256E-02      g.g   = 0.256E-02  gl.gl    = 0.000E+00
 g(Force)  = 0.251E-02   g(Stress)= 0.422E-04 ortho     = 0.000E+00
 gamma     =   0.00000
 trial     =   1.00000
 opt step  =   0.20935  (harmonic =   0.22763) maximal distance =0.00049516
 next E    = -1002.873211   (d E  =  -0.00027)


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


    WAVPRE:  cpu time      0.0161: real time      0.0163
    FEWALD:  cpu time      0.0017: real time      0.0017
    GENKIN:  cpu time      0.0020: real time      0.0020

 real space projection operators:
  total allocation   :      44355.41 KBytes
  max/ min on nodes  :       1628.02        944.91

    ORTHCH:  cpu time      0.1613: real time      0.1617
    POTLOK:  cpu time      2.1977: real time      2.2029
    EDDIAG:  cpu time      0.4780: real time      0.4791
     LOOP+:  cpu time    375.9362: real time    376.9128


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




--------------------------------------- Iteration      3(   1)  ---------------------------------------


    TRIAL :  cpu time      2.4667: real time      2.4725
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.4734: real time      2.4793

 eigenvalue-minimisations  :  2830
 total energy-change (2. order) :-0.1212457E-02  (-0.4372813E-01)
 number of electron     771.0000122 magnetization      -1.0000001
 augmentation part      164.0912412 magnetization      -0.0605960

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1010.10051087
  Ewald energy   TEWEN  =     -5423.47274727
  -Hartree energ DENC   =    -64289.64396296
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.84789993
  PAW double counting   =     84667.87779734   -92102.34094289
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21651.51628798
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.87089136 eV

  energy without entropy =    -1002.87089136  energy(sigma->0) =    -1002.87089136


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




--------------------------------------- Iteration      3(   2)  ---------------------------------------


    TRIAL :  cpu time      3.1516: real time      3.1591
    CORREC:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      3.1525: real time      3.1603

 eigenvalue-minimisations  :  3780
 total energy-change (2. order) :-0.2765641E-02  (-0.2765642E-02)
 number of electron     771.0000122 magnetization      -1.0000001
 augmentation part      164.0912412 magnetization      -0.0605960

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1010.10051087
  Ewald energy   TEWEN  =     -5423.47274727
  -Hartree energ DENC   =    -64289.64396296
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.84789993
  PAW double counting   =     84667.87779734   -92102.34094289
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21651.51905362
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.87365700 eV

  energy without entropy =    -1002.87365700  energy(sigma->0) =    -1002.87365700


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




--------------------------------------- Iteration      3(   3)  ---------------------------------------


    TRIAL :  cpu time      3.0446: real time      3.0518
    CORREC:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      3.0454: real time      3.0532

 eigenvalue-minimisations  :  3820
 total energy-change (2. order) :-0.1218928E-03  (-0.1218934E-03)
 number of electron     771.0000122 magnetization      -1.0000001
 augmentation part      164.0912412 magnetization      -0.0605960

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1010.10051087
  Ewald energy   TEWEN  =     -5423.47274727
  -Hartree energ DENC   =    -64289.64396296
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.84789993
  PAW double counting   =     84667.87779734   -92102.34094289
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21651.51917551
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.87377889 eV

  energy without entropy =    -1002.87377889  energy(sigma->0) =    -1002.87377889


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




--------------------------------------- Iteration      3(   4)  ---------------------------------------


    TRIAL :  cpu time      3.2935: real time      3.3013
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.2946: real time      3.3027

 eigenvalue-minimisations  :  3910
 total energy-change (2. order) :-0.1054903E-04  (-0.1054849E-04)
 number of electron     771.0000122 magnetization      -1.0000001
 augmentation part      164.0912412 magnetization      -0.0605960

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1010.10051087
  Ewald energy   TEWEN  =     -5423.47274727
  -Hartree energ DENC   =    -64289.64396296
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.84789993
  PAW double counting   =     84667.87779734   -92102.34094289
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21651.51918606
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.87378944 eV

  energy without entropy =    -1002.87378944  energy(sigma->0) =    -1002.87378944


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




--------------------------------------- Iteration      3(   5)  ---------------------------------------


    TRIAL :  cpu time      3.1413: real time      3.1487
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1400: real time      0.1403
    --------------------------------------------
      LOOP:  cpu time      3.2828: real time      3.2905

 eigenvalue-minimisations  :  3770
 total energy-change (2. order) :-0.1659879E-05  (-0.1659346E-05)
 number of electron     771.0000122 magnetization      -1.0000001
 augmentation part      164.0890622 magnetization      -0.0606067

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1010.10051087
  Ewald energy   TEWEN  =     -5423.47274727
  -Hartree energ DENC   =    -64289.64396296
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.84789993
  PAW double counting   =     84667.87779734   -92102.34094289
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21651.51918772
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.87379110 eV

  energy without entropy =    -1002.87379110  energy(sigma->0) =    -1002.87379110


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




--------------------------------------- Iteration      3(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4240: real time      0.4250
    SETDIJ:  cpu time      1.7761: real time      1.7803
    TRIAL :  cpu time      1.7322: real time      1.7365
    CORREC:  cpu time      3.0590: real time      3.0665
    CHARGE:  cpu time      0.1414: real time      0.1418
    --------------------------------------------
      LOOP:  cpu time      7.1336: real time      7.1513

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1148062E-02  (-0.5935951E-04)
 number of electron     771.0000122 magnetization      -1.0000001
 augmentation part      164.0874153 magnetization      -0.0606060

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1010.10051087
  Ewald energy   TEWEN  =     -5423.47274727
  -Hartree energ DENC   =    -64290.28431780
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.92320267
  PAW double counting   =     84666.66734973   -92101.01158027
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21651.07190257
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.87264304 eV

  energy without entropy =    -1002.87264304  energy(sigma->0) =    -1002.87264304


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




--------------------------------------- Iteration      3(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4415: real time      0.4425
    SETDIJ:  cpu time      1.7935: real time      1.7977
    TRIAL :  cpu time      1.7302: real time      1.7345
    CORREC:  cpu time      3.0587: real time      3.0661
    CHARGE:  cpu time      0.1402: real time      0.1405
    --------------------------------------------
      LOOP:  cpu time      7.1651: real time      7.1827

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6111697E-04  (-0.2854142E-03)
 number of electron     771.0000122 magnetization      -1.0000001
 augmentation part      164.0891311 magnetization      -0.0605990

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1010.10051087
  Ewald energy   TEWEN  =     -5423.47274727
  -Hartree energ DENC   =    -64289.90214712
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.90500667
  PAW double counting   =     84666.48782341   -92100.67577138
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21651.59222093
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.87270415 eV

  energy without entropy =    -1002.87270415  energy(sigma->0) =    -1002.87270415


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




--------------------------------------- Iteration      3(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4228: real time      0.4238
    SETDIJ:  cpu time      1.7930: real time      1.7972
    TRIAL :  cpu time      1.8143: real time      1.8188
    CORREC:  cpu time      3.0874: real time      3.0949
    CHARGE:  cpu time      0.1401: real time      0.1404
    --------------------------------------------
      LOOP:  cpu time      7.2586: real time      7.2764

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2877825E-03  (-0.4260827E-04)
 number of electron     771.0000122 magnetization      -1.0000001
 augmentation part      164.0883112 magnetization      -0.0606087

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1010.10051087
  Ewald energy   TEWEN  =     -5423.47274727
  -Hartree energ DENC   =    -64289.79653340
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.87955383
  PAW double counting   =     84667.86376210   -92102.28744386
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21651.43693582
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.87299194 eV

  energy without entropy =    -1002.87299194  energy(sigma->0) =    -1002.87299194


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




--------------------------------------- Iteration      3(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4195: real time      0.4205
    SETDIJ:  cpu time      1.7812: real time      1.7854
    TRIAL :  cpu time      1.8558: real time      1.8605
    CORREC:  cpu time      3.1778: real time      3.1855
    CHARGE:  cpu time      0.1435: real time      0.1438
    --------------------------------------------
      LOOP:  cpu time      7.3788: real time      7.3972

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4111411E-04  (-0.2955527E-04)
 number of electron     771.0000122 magnetization      -1.0000001
 augmentation part      164.0866083 magnetization      -0.0606129

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1010.10051087
  Ewald energy   TEWEN  =     -5423.47274727
  -Hartree energ DENC   =    -64289.85591271
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.87947625
  PAW double counting   =     84668.04673229   -92102.46321368
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21651.38472040
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.87303305 eV

  energy without entropy =    -1002.87303305  energy(sigma->0) =    -1002.87303305


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




--------------------------------------- Iteration      3(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4343: real time      0.4353
    SETDIJ:  cpu time      1.9875: real time      1.9922
    TRIAL :  cpu time      1.8556: real time      1.8602
    CORREC:  cpu time      3.0836: real time      3.0911
    CHARGE:  cpu time      0.1398: real time      0.1401
    --------------------------------------------
      LOOP:  cpu time      7.5015: real time      7.5201

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2667260E-04  (-0.2968704E-04)
 number of electron     771.0000122 magnetization      -1.0000001
 augmentation part      164.0865804 magnetization      -0.0606142

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1010.10051087
  Ewald energy   TEWEN  =     -5423.47274727
  -Hartree energ DENC   =    -64289.76513967
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.87565159
  PAW double counting   =     84667.87823813   -92102.18318907
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21651.58322591
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.87305972 eV

  energy without entropy =    -1002.87305972  energy(sigma->0) =    -1002.87305972


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




--------------------------------------- Iteration      3(  11)  ---------------------------------------


    POTLOK:  cpu time      0.4357: real time      0.4367
    SETDIJ:  cpu time      1.7739: real time      1.7781
    TRIAL :  cpu time      1.7371: real time      1.7414
    CORREC:  cpu time      3.0646: real time      3.0721
    CHARGE:  cpu time      0.1400: real time      0.1403
    --------------------------------------------
      LOOP:  cpu time      7.1526: real time      7.1701

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2793697E-04  (-0.3129288E-04)
 number of electron     771.0000122 magnetization      -1.0000001
 augmentation part      164.0880894 magnetization      -0.0606244

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1010.10051087
  Ewald energy   TEWEN  =     -5423.47274727
  -Hartree energ DENC   =    -64289.91536815
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.88206167
  PAW double counting   =     84667.85338059   -92102.17896433
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21651.41880265
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.87308766 eV

  energy without entropy =    -1002.87308766  energy(sigma->0) =    -1002.87308766


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




--------------------------------------- Iteration      3(  12)  ---------------------------------------


    POTLOK:  cpu time      0.4198: real time      0.4208
    SETDIJ:  cpu time      1.7846: real time      1.7888
    TRIAL :  cpu time      1.7499: real time      1.7543
    CORREC:  cpu time      3.0967: real time      3.1042
    CHARGE:  cpu time      0.1402: real time      0.1406
    --------------------------------------------
      LOOP:  cpu time      7.1925: real time      7.2101

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2904283E-04  (-0.2400784E-04)
 number of electron     771.0000122 magnetization      -1.0000001
 augmentation part      164.0882896 magnetization      -0.0606213

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1010.10051087
  Ewald energy   TEWEN  =     -5423.47274727
  -Hartree energ DENC   =    -64289.95057297
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.88457794
  PAW double counting   =     84667.51187082   -92101.86869166
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21651.35490604
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.87311670 eV

  energy without entropy =    -1002.87311670  energy(sigma->0) =    -1002.87311670


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




--------------------------------------- Iteration      3(  13)  ---------------------------------------


    POTLOK:  cpu time      0.4193: real time      0.4203
    SETDIJ:  cpu time      1.8044: real time      1.8086
    TRIAL :  cpu time      1.7660: real time      1.7704
    CORREC:  cpu time      3.1529: real time      3.1606
    CHARGE:  cpu time      0.1742: real time      0.1746
    --------------------------------------------
      LOOP:  cpu time      7.3178: real time      7.3357

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2377707E-04  (-0.6194543E-05)
 number of electron     771.0000122 magnetization      -1.0000001
 augmentation part      164.0884977 magnetization      -0.0606152

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1010.10051087
  Ewald energy   TEWEN  =     -5423.47274727
  -Hartree energ DENC   =    -64289.96852852
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.88517063
  PAW double counting   =     84667.53804057   -92101.90832299
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21651.32410538
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.87314048 eV

  energy without entropy =    -1002.87314048  energy(sigma->0) =    -1002.87314048


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




--------------------------------------- Iteration      3(  14)  ---------------------------------------


    POTLOK:  cpu time      0.4839: real time      0.4850
    SETDIJ:  cpu time      1.7747: real time      1.7789
    TRIAL :  cpu time      1.7390: real time      1.7433
    CORREC:  cpu time      3.0773: real time      3.0848
    CHARGE:  cpu time      0.1425: real time      0.1428
    --------------------------------------------
      LOOP:  cpu time      7.2185: real time      7.2363

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5958849E-05  (-0.5289023E-05)
 number of electron     771.0000122 magnetization      -1.0000001
 augmentation part      164.0887230 magnetization      -0.0606090

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1010.10051087
  Ewald energy   TEWEN  =     -5423.47274727
  -Hartree energ DENC   =    -64289.96673611
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.88495032
  PAW double counting   =     84667.54878022   -92101.92618977
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21651.31855629
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.87314644 eV

  energy without entropy =    -1002.87314644  energy(sigma->0) =    -1002.87314644


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




--------------------------------------- Iteration      3(  15)  ---------------------------------------


    POTLOK:  cpu time      0.4372: real time      0.4382
    SETDIJ:  cpu time      1.7991: real time      1.8033
    TRIAL :  cpu time      1.7493: real time      1.7536
    CORREC:  cpu time      3.0812: real time      3.0887
    CHARGE:  cpu time      0.1401: real time      0.1405
    --------------------------------------------
      LOOP:  cpu time      7.2077: real time      7.2256

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4384870E-05  (-0.3524319E-05)
 number of electron     771.0000122 magnetization      -1.0000001
 augmentation part      164.0889139 magnetization      -0.0606062

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1010.10051087
  Ewald energy   TEWEN  =     -5423.47274727
  -Hartree energ DENC   =    -64289.95107703
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.88419170
  PAW double counting   =     84667.55018533   -92101.93001627
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21651.33103975
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.87315082 eV

  energy without entropy =    -1002.87315082  energy(sigma->0) =    -1002.87315082


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




--------------------------------------- Iteration      3(  16)  ---------------------------------------


    POTLOK:  cpu time      0.4196: real time      0.4206
    SETDIJ:  cpu time      1.7808: real time      1.7850
    TRIAL :  cpu time      1.7377: real time      1.7420
    CORREC:  cpu time      3.0696: real time      3.0771
    CHARGE:  cpu time      0.1402: real time      0.1405
    --------------------------------------------
      LOOP:  cpu time      7.1492: real time      7.1665

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2472356E-05  (-0.1976134E-05)
 number of electron     771.0000122 magnetization      -1.0000001
 augmentation part      164.0888819 magnetization      -0.0606069

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1010.10051087
  Ewald energy   TEWEN  =     -5423.47274727
  -Hartree energ DENC   =    -64289.95170879
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.88418210
  PAW double counting   =     84667.56375410   -92101.94929600
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21651.32468991
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.87315329 eV

  energy without entropy =    -1002.87315329  energy(sigma->0) =    -1002.87315329


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




--------------------------------------- Iteration      3(  17)  ---------------------------------------


    POTLOK:  cpu time      0.4220: real time      0.4229
    SETDIJ:  cpu time      1.7966: real time      1.8009
    TRIAL :  cpu time      1.7377: real time      1.7421
    CORREC:  cpu time      3.1315: real time      3.1392
    CHARGE:  cpu time      0.1431: real time      0.1435
    --------------------------------------------
      LOOP:  cpu time      7.2317: real time      7.2497

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1954977E-05  (-0.4448951E-05)
 number of electron     771.0000122 magnetization      -1.0000001
 augmentation part      164.0888124 magnetization      -0.0606081

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1010.10051087
  Ewald energy   TEWEN  =     -5423.47274727
  -Hartree energ DENC   =    -64289.95306339
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.88429447
  PAW double counting   =     84667.56844223   -92101.95220261
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21651.32523116
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.87315525 eV

  energy without entropy =    -1002.87315525  energy(sigma->0) =    -1002.87315525


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




--------------------------------------- Iteration      3(  18)  ---------------------------------------


    POTLOK:  cpu time      0.4941: real time      0.4952
    SETDIJ:  cpu time      1.7832: real time      1.7874
    TRIAL :  cpu time      1.7872: real time      1.7918
    CORREC:  cpu time      3.1477: real time      3.1554
    CHARGE:  cpu time      0.1406: real time      0.1409
    --------------------------------------------
      LOOP:  cpu time      7.3535: real time      7.3719

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4992573E-05  (-0.7187076E-05)
 number of electron     771.0000122 magnetization      -1.0000001
 augmentation part      164.0888485 magnetization      -0.0606045

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1010.10051087
  Ewald energy   TEWEN  =     -5423.47274727
  -Hartree energ DENC   =    -64289.95992607
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.88474171
  PAW double counting   =     84667.59150970   -92101.97159383
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21651.32249696
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.87316024 eV

  energy without entropy =    -1002.87316024  energy(sigma->0) =    -1002.87316024


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




--------------------------------------- Iteration      3(  19)  ---------------------------------------


    POTLOK:  cpu time      0.4201: real time      0.4211
    SETDIJ:  cpu time      1.8025: real time      1.8068
    TRIAL :  cpu time      1.7457: real time      1.7500
    CORREC:  cpu time      3.0657: real time      3.0732
    CHARGE:  cpu time      0.1400: real time      0.1404
    --------------------------------------------
      LOOP:  cpu time      7.1748: real time      7.1926

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6853501E-05  (-0.5123665E-05)
 number of electron     771.0000122 magnetization      -1.0000001
 augmentation part      164.0890091 magnetization      -0.0605930

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1010.10051087
  Ewald energy   TEWEN  =     -5423.47274727
  -Hartree energ DENC   =    -64289.96681789
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.88507374
  PAW double counting   =     84667.62882202   -92102.00964444
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21651.31520573
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.87316710 eV

  energy without entropy =    -1002.87316710  energy(sigma->0) =    -1002.87316710


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




--------------------------------------- Iteration      3(  20)  ---------------------------------------


    POTLOK:  cpu time      0.4218: real time      0.4228
    SETDIJ:  cpu time      1.8075: real time      1.8118
    TRIAL :  cpu time      1.7712: real time      1.7757
    CORREC:  cpu time      3.0559: real time      3.0634
    CHARGE:  cpu time      0.1460: real time      0.1463
    --------------------------------------------
      LOOP:  cpu time      7.2034: real time      7.2210

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4437446E-05  (-0.1393614E-05)
 number of electron     771.0000122 magnetization      -1.0000001
 augmentation part      164.0891072 magnetization      -0.0605883

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1010.10051087
  Ewald energy   TEWEN  =     -5423.47274727
  -Hartree energ DENC   =    -64289.96329698
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.88481638
  PAW double counting   =     84667.66170776   -92102.04549864
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21651.31550527
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.87317153 eV

  energy without entropy =    -1002.87317153  energy(sigma->0) =    -1002.87317153


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




--------------------------------------- Iteration      3(  21)  ---------------------------------------


    POTLOK:  cpu time      0.4215: real time      0.4225
    SETDIJ:  cpu time      1.8290: real time      1.8333
    TRIAL :  cpu time      1.7313: real time      1.7357
    CORREC:  cpu time      3.0702: real time      3.0777
    CHARGE:  cpu time      0.1431: real time      0.1434
    --------------------------------------------
      LOOP:  cpu time      7.1957: real time      7.2138

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5484471E-06  (-0.1241761E-05)
 number of electron     771.0000122 magnetization      -1.0000001
 augmentation part      164.0892244 magnetization      -0.0605829

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1010.10051087
  Ewald energy   TEWEN  =     -5423.47274727
  -Hartree energ DENC   =    -64289.96118993
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.88463110
  PAW double counting   =     84667.66670627   -92102.05372177
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21651.31420295
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.87317208 eV

  energy without entropy =    -1002.87317208  energy(sigma->0) =    -1002.87317208


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




--------------------------------------- Iteration      3(  22)  ---------------------------------------


    POTLOK:  cpu time      0.4851: real time      0.4897
    SETDIJ:  cpu time      1.8048: real time      1.8091
    TRIAL :  cpu time      1.7952: real time      1.7997
    CORREC:  cpu time      2.6300: real time      2.6362
    CHARGE:  cpu time      0.1405: real time      0.1408
    --------------------------------------------
      LOOP:  cpu time      6.8566: real time      6.8765

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1159890E-05  ( 0.2481447E-05)
 number of electron     771.0000122 magnetization      -1.0000001
 augmentation part      164.0893607 magnetization      -0.0605768

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1010.10051087
  Ewald energy   TEWEN  =     -5423.47274727
  -Hartree energ DENC   =    -64289.95738887
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.88431258
  PAW double counting   =     84667.66575722   -92102.05707291
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21651.31338647
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.87317324 eV

  energy without entropy =    -1002.87317324  energy(sigma->0) =    -1002.87317324


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




--------------------------------------- Iteration      3(  23)  ---------------------------------------


    POTLOK:  cpu time      0.4202: real time      0.4212
    SETDIJ:  cpu time      1.8057: real time      1.8100
    TRIAL :  cpu time      1.8055: real time      1.8100
    CORREC:  cpu time      2.6321: real time      2.6383
    CHARGE:  cpu time      0.1402: real time      0.1406
    --------------------------------------------
      LOOP:  cpu time      6.8047: real time      6.8212

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2010391E-05  ( 0.2735783E-06)
 number of electron     771.0000122 magnetization      -1.0000001
 augmentation part      164.0894818 magnetization      -0.0605739

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1010.10051087
  Ewald energy   TEWEN  =     -5423.47274727
  -Hartree energ DENC   =    -64289.94851326
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.88366080
  PAW double counting   =     84667.65932168   -92102.05528148
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21651.31696820
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.87317525 eV

  energy without entropy =    -1002.87317525  energy(sigma->0) =    -1002.87317525


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




--------------------------------------- Iteration      3(  24)  ---------------------------------------


    POTLOK:  cpu time      0.4207: real time      0.4217
    SETDIJ:  cpu time      1.8011: real time      1.8054
    TRIAL :  cpu time      1.7338: real time      1.7381
    CORREC:  cpu time      2.5935: real time      2.5996
    CHARGE:  cpu time      0.1412: real time      0.1415
    --------------------------------------------
      LOOP:  cpu time      6.6914: real time      6.7076

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2855304E-05  ( 0.9680534E-07)
 number of electron     771.0000122 magnetization      -1.0000001
 augmentation part      164.0895645 magnetization      -0.0605751

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1010.10051087
  Ewald energy   TEWEN  =     -5423.47274727
  -Hartree energ DENC   =    -64289.93934291
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.88293239
  PAW double counting   =     84667.65292586   -92102.05360949
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21651.32068915
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.87317811 eV

  energy without entropy =    -1002.87317811  energy(sigma->0) =    -1002.87317811


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




--------------------------------------- Iteration      3(  25)  ---------------------------------------


    POTLOK:  cpu time      0.4291: real time      0.4301
    SETDIJ:  cpu time      1.7901: real time      1.7943
    TRIAL :  cpu time      1.7386: real time      1.7430
    CORREC:  cpu time      2.5945: real time      2.6006
    CHARGE:  cpu time      0.1403: real time      0.1406
    --------------------------------------------
      LOOP:  cpu time      6.6934: real time      6.7098

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3289635E-05  ( 0.6276828E-07)
 number of electron     771.0000122 magnetization      -1.0000001
 augmentation part      164.0895874 magnetization      -0.0605787

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1010.10051087
  Ewald energy   TEWEN  =     -5423.47274727
  -Hartree energ DENC   =    -64289.93330849
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.88236247
  PAW double counting   =     84667.64866416   -92102.05364174
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21651.32186300
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.87318140 eV

  energy without entropy =    -1002.87318140  energy(sigma->0) =    -1002.87318140


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




--------------------------------------- Iteration      3(  26)  ---------------------------------------


    POTLOK:  cpu time      0.4222: real time      0.4232
    SETDIJ:  cpu time      1.7984: real time      1.8026
    TRIAL :  cpu time      1.8613: real time      1.8660
    CORREC:  cpu time      2.6814: real time      2.6878
    CHARGE:  cpu time      0.1404: real time      0.1408
    --------------------------------------------
      LOOP:  cpu time      6.9044: real time      6.9214

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2791523E-05  ( 0.7551664E-07)
 number of electron     771.0000122 magnetization      -1.0000001
 augmentation part      164.0895660 magnetization      -0.0605826

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1010.10051087
  Ewald energy   TEWEN  =     -5423.47274727
  -Hartree energ DENC   =    -64289.92949258
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.88200259
  PAW double counting   =     84667.64426933   -92102.05119281
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21651.32337593
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.87318419 eV

  energy without entropy =    -1002.87318419  energy(sigma->0) =    -1002.87318419


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




--------------------------------------- Iteration      3(  27)  ---------------------------------------


    POTLOK:  cpu time      0.4215: real time      0.4225
    SETDIJ:  cpu time      2.0197: real time      2.0245
    TRIAL :  cpu time      1.7597: real time      1.7641
    CORREC:  cpu time      2.6692: real time      2.6755
    CHARGE:  cpu time      0.1411: real time      0.1414
    --------------------------------------------
      LOOP:  cpu time      7.0124: real time      7.0294

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1673514E-05  ( 0.5927153E-06)
 number of electron     771.0000122 magnetization      -1.0000001
 augmentation part      164.0895276 magnetization      -0.0605860

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1010.10051087
  Ewald energy   TEWEN  =     -5423.47274727
  -Hartree energ DENC   =    -64289.92682820
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.88179049
  PAW double counting   =     84667.63880750   -92102.04550585
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21651.32605500
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.87318586 eV

  energy without entropy =    -1002.87318586  energy(sigma->0) =    -1002.87318586


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




--------------------------------------- Iteration      3(  28)  ---------------------------------------


    POTLOK:  cpu time      0.4274: real time      0.4284
    SETDIJ:  cpu time      1.7794: real time      1.7836
    TRIAL :  cpu time      1.7379: real time      1.7422
    CORREC:  cpu time      3.0680: real time      3.0755
    CHARGE:  cpu time      0.1399: real time      0.1403
    --------------------------------------------
      LOOP:  cpu time      7.1533: real time      7.1712

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7575436E-06  (-0.9419665E-07)
 number of electron     771.0000122 magnetization      -1.0000001
 augmentation part      164.0895142 magnetization      -0.0605869

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1010.10051087
  Ewald energy   TEWEN  =     -5423.47274727
  -Hartree energ DENC   =    -64289.92666545
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.88174508
  PAW double counting   =     84667.63422669   -92102.04005189
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21651.32704625
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.87318662 eV

  energy without entropy =    -1002.87318662  energy(sigma->0) =    -1002.87318662


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




--------------------------------------- Iteration      3(  29)  ---------------------------------------


    POTLOK:  cpu time      0.4229: real time      0.4239
    SETDIJ:  cpu time      1.7790: real time      1.7832
    TRIAL :  cpu time      1.7902: real time      1.7948
    CORREC:  cpu time      3.0740: real time      3.0816
    EDDIAG:  cpu time      0.4665: real time      0.4676
    CHARGE:  cpu time      0.1398: real time      0.1401
    --------------------------------------------
      LOOP:  cpu time      7.6735: real time      7.6924

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5566108E-07  (-0.2536206E-07)
 number of electron     771.0000122 magnetization      -1.0000001
 augmentation part      164.0895139 magnetization      -0.0605868

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1010.10051087
  Ewald energy   TEWEN  =     -5423.47274727
  -Hartree energ DENC   =    -64289.92781821
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.88179638
  PAW double counting   =     84667.63317793   -92102.03874734
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21651.32620064
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.87318668 eV

  energy without entropy =    -1002.87318668  energy(sigma->0) =    -1002.87318668


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


  average scaling for gradient   0.2602


 average (electrostatic) potential at core
  the test charge radii are     0.8846  0.8164  0.8588  1.0220  0.6768
  (the norm of the test charge is              1.0000)
       1 -88.2258       2 -54.5084       3 -51.8633       4 -54.6097       5 -54.8649
       6 -50.8393       7 -50.6103       8 -52.1520       9 -50.3151      10-103.6850
      11-105.2135      12-103.8716      13-104.7926      14-105.3915      15-104.0473
      16-105.1787      17-106.0663      18-105.7329      19-105.9770      20-105.3973
      21-105.5210      22-104.3091      23-105.5228      24 -85.2014      25 -85.5215
      26 -86.2228      27 -85.4346      28 -85.2171      29 -85.5673      30 -85.1803
      31 -83.7357      32 -86.0447      33 -86.1228      34 -84.2810      35 -85.3128
      36 -85.6354      37 -86.3364      38-126.0683      39-122.9902      40-125.4176
      41-126.5795      42-125.7793      43-125.5452      44-125.4938      45-124.9979
      46-122.3301      47-123.5496      48-127.0799      49-125.2188      50-125.5134
      51-126.8749      52-125.2817      53-124.7645      54-124.2017      55-123.0550
      56-123.3971      57-122.6306      58-125.2922      59-126.4016      60-127.0394
      61-125.6738      62-125.3727      63-125.3385      64-124.1922      65-125.4621
      66-124.8337      67-125.0500      68-125.5647      69-122.5071      70-125.9858
      71-127.0391      72-122.5535      73-126.3520      74-123.6465      75-123.1940
      76-124.8953      77-126.8838      78-127.0771      79-126.6486      80-122.8322
      81-127.0214      82-124.1393      83-122.6119      84-125.9396      85-123.7159
      86-125.7394      87-125.8340      88-125.2210      89-125.6345      90-123.9336
      91-125.5045      92-123.7020      93-123.3505      94-126.5742      95-126.7721
      96-125.4041      97-125.4299      98-123.9390      99-124.9471     100-125.9746
     101-125.1096     102-126.0457     103-126.6223     104-127.1837     105-122.3485
     106-123.9735     107-125.9720     108-124.5499     109-123.2496
 
 
 
 E-fermi :  -0.7441     XC(G=0):  -6.7479     alpha+bet : -6.2057

 Fermi energy:        -0.7441410448

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.8213      1.00000
      2    -140.4648      1.00000
      3    -140.4548      1.00000
      4    -138.0841      1.00000
      5    -137.7887      1.00000
      6    -136.7712      1.00000
      7    -136.5365      1.00000
      8    -136.2481      1.00000
      9    -115.5546      1.00000
     10    -106.8894      1.00000
     11    -106.8040      1.00000
     12    -106.5561      1.00000
     13    -106.3459      1.00000
     14    -106.3421      1.00000
     15    -106.2239      1.00000
     16    -106.2159      1.00000
     17    -106.0346      1.00000
     18    -105.9994      1.00000
     19    -105.6147      1.00000
     20    -105.1312      1.00000
     21    -104.8706      1.00000
     22    -104.6967      1.00000
     23    -104.5071      1.00000
     24     -95.0543      1.00000
     25     -95.0477      1.00000
     26     -95.0242      1.00000
     27     -94.6931      1.00000
     28     -94.6822      1.00000
     29     -94.6737      1.00000
     30     -94.6655      1.00000
     31     -94.6608      1.00000
     32     -94.5987      1.00000
     33     -92.3756      1.00000
     34     -92.2697      1.00000
     35     -92.2521      1.00000
     36     -92.0878      1.00000
     37     -91.9652      1.00000
     38     -91.9539      1.00000
     39     -90.9989      1.00000
     40     -90.9849      1.00000
     41     -90.9739      1.00000
     42     -90.7832      1.00000
     43     -90.7496      1.00000
     44     -90.7209      1.00000
     45     -90.4735      1.00000
     46     -90.4616      1.00000
     47     -90.4543      1.00000
     48     -71.5688      1.00000
     49     -71.4270      1.00000
     50     -71.3866      1.00000
     51     -66.6455      1.00000
     52     -66.6185      1.00000
     53     -66.5919      1.00000
     54     -66.5780      1.00000
     55     -66.5337      1.00000
     56     -66.4794      1.00000
     57     -66.3176      1.00000
     58     -66.2961      1.00000
     59     -66.2399      1.00000
     60     -66.1155      1.00000
     61     -66.1065      1.00000
     62     -66.0887      1.00000
     63     -66.0803      1.00000
     64     -66.0310      1.00000
     65     -66.0057      1.00000
     66     -65.9986      1.00000
     67     -65.9656      1.00000
     68     -65.9584      1.00000
     69     -65.9530      1.00000
     70     -65.9095      1.00000
     71     -65.9003      1.00000
     72     -65.8008      1.00000
     73     -65.7823      1.00000
     74     -65.7738      1.00000
     75     -65.7280      1.00000
     76     -65.7046      1.00000
     77     -65.6845      1.00000
     78     -65.3654      1.00000
     79     -65.3482      1.00000
     80     -65.3167      1.00000
     81     -64.9106      1.00000
     82     -64.8739      1.00000
     83     -64.7935      1.00000
     84     -64.6418      1.00000
     85     -64.5993      1.00000
     86     -64.5539      1.00000
     87     -64.4740      1.00000
     88     -64.4305      1.00000
     89     -64.3679      1.00000
     90     -64.2769      1.00000
     91     -64.2401      1.00000
     92     -64.1901      1.00000
     93     -25.9872      1.00000
     94     -25.6847      1.00000
     95     -25.5281      1.00000
     96     -25.4369      1.00000
     97     -25.0035      1.00000
     98     -24.9378      1.00000
     99     -24.9148      1.00000
    100     -24.8702      1.00000
    101     -24.6432      1.00000
    102     -24.6087      1.00000
    103     -24.5988      1.00000
    104     -24.2424      1.00000
    105     -23.9272      1.00000
    106     -23.7010      1.00000
    107     -23.5992      1.00000
    108     -23.4558      1.00000
    109     -23.2213      1.00000
    110     -23.1867      1.00000
    111     -23.1490      1.00000
    112     -23.0946      1.00000
    113     -23.0743      1.00000
    114     -23.0189      1.00000
    115     -22.9913      1.00000
    116     -22.9434      1.00000
    117     -22.9131      1.00000
    118     -22.8469      1.00000
    119     -22.7312      1.00000
    120     -22.6811      1.00000
    121     -22.6557      1.00000
    122     -22.6439      1.00000
    123     -22.6134      1.00000
    124     -22.4875      1.00000
    125     -22.3555      1.00000
    126     -22.2679      1.00000
    127     -22.2419      1.00000
    128     -22.2376      1.00000
    129     -22.1914      1.00000
    130     -22.1425      1.00000
    131     -22.0486      1.00000
    132     -22.0368      1.00000
    133     -22.0059      1.00000
    134     -21.9870      1.00000
    135     -21.9289      1.00000
    136     -21.8721      1.00000
    137     -21.7919      1.00000
    138     -21.7756      1.00000
    139     -21.7503      1.00000
    140     -21.7298      1.00000
    141     -21.3173      1.00000
    142     -21.1725      1.00000
    143     -20.9881      1.00000
    144     -20.9466      1.00000
    145     -20.7667      1.00000
    146     -20.6958      1.00000
    147     -20.6535      1.00000
    148     -20.5824      1.00000
    149     -20.4487      1.00000
    150     -20.3522      1.00000
    151     -20.0551      1.00000
    152     -19.9059      1.00000
    153     -19.8940      1.00000
    154     -19.8533      1.00000
    155     -19.6314      1.00000
    156     -19.4158      1.00000
    157     -19.2498      1.00000
    158     -19.2115      1.00000
    159     -18.9845      1.00000
    160     -18.9214      1.00000
    161     -18.8503      1.00000
    162     -18.7992      1.00000
    163     -18.5860      1.00000
    164     -18.4112      1.00000
    165     -14.4449      1.00000
    166     -14.2948      1.00000
    167     -13.7800      1.00000
    168     -13.4221      1.00000
    169     -12.8651      1.00000
    170     -12.7961      1.00000
    171     -12.6684      1.00000
    172     -12.4911      1.00000
    173     -12.3141      1.00000
    174     -12.1765      1.00000
    175     -12.0504      1.00000
    176     -11.6222      1.00000
    177     -11.3597      1.00000
    178     -11.1900      1.00000
    179     -10.9051      1.00000
    180     -10.8129      1.00000
    181     -10.7909      1.00000
    182     -10.5937      1.00000
    183     -10.5239      1.00000
    184     -10.4786      1.00000
    185     -10.3657      1.00000
    186     -10.2676      1.00000
    187     -10.2573      1.00000
    188     -10.0477      1.00000
    189     -10.0107      1.00000
    190      -9.9730      1.00000
    191      -9.8393      1.00000
    192      -9.8338      1.00000
    193      -9.7410      1.00000
    194      -9.5939      1.00000
    195      -9.4777      1.00000
    196      -9.4338      1.00000
    197      -9.2986      1.00000
    198      -9.2854      1.00000
    199      -9.2188      1.00000
    200      -9.1709      1.00000
    201      -9.1234      1.00000
    202      -9.0811      1.00000
    203      -9.0010      1.00000
    204      -8.9321      1.00000
    205      -8.8607      1.00000
    206      -8.8352      1.00000
    207      -8.7402      1.00000
    208      -8.7090      1.00000
    209      -8.6541      1.00000
    210      -8.5519      1.00000
    211      -8.5263      1.00000
    212      -8.4756      1.00000
    213      -8.3052      1.00000
    214      -8.2670      1.00000
    215      -8.0773      1.00000
    216      -7.9687      1.00000
    217      -7.9356      1.00000
    218      -7.8544      1.00000
    219      -7.8154      1.00000
    220      -7.7843      1.00000
    221      -7.7272      1.00000
    222      -7.6664      1.00000
    223      -7.6389      1.00000
    224      -7.5995      1.00000
    225      -7.5265      1.00000
    226      -7.5086      1.00000
    227      -7.4394      1.00000
    228      -7.3634      1.00000
    229      -7.3532      1.00000
    230      -7.2993      1.00000
    231      -7.2718      1.00000
    232      -7.1873      1.00000
    233      -7.1179      1.00000
    234      -7.0151      1.00000
    235      -6.9714      1.00000
    236      -6.9384      1.00000
    237      -6.9214      1.00000
    238      -6.8481      1.00000
    239      -6.7922      1.00000
    240      -6.7789      1.00000
    241      -6.7319      1.00000
    242      -6.6420      1.00000
    243      -6.6093      1.00000
    244      -6.5467      1.00000
    245      -6.4638      1.00000
    246      -6.4546      1.00000
    247      -6.4408      1.00000
    248      -6.3987      1.00000
    249      -6.3197      1.00000
    250      -6.2789      1.00000
    251      -6.2172      1.00000
    252      -6.2068      1.00000
    253      -6.1803      1.00000
    254      -6.1578      1.00000
    255      -6.1459      1.00000
    256      -6.1082      1.00000
    257      -6.0780      1.00000
    258      -6.0316      1.00000
    259      -6.0146      1.00000
    260      -5.9653      1.00000
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    263      -5.8570      1.00000
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    386       0.6893      0.00000
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    389       4.1492      0.00000
    390       4.2505      0.00000
    391       4.5230      0.00000
    392       4.6249      0.00000
    393       4.7265      0.00000
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    413       6.1219      0.00000
    414       6.1830      0.00000
    415       6.2072      0.00000
    416       6.2405      0.00000
    417       6.2709      0.00000
    418       6.3782      0.00000
    419       6.4162      0.00000
    420       6.4369      0.00000
    421       6.4880      0.00000
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    447       7.4669      0.00000
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    450       7.5594      0.00000
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    452       7.6523      0.00000
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    478       8.4285      0.00000
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    480       8.4936      0.00000
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    519       9.7910      0.00000
    520       9.8129      0.00000
 Fermi energy:        -0.7441410448

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.8214      1.00000
      2    -140.5577      1.00000
      3    -140.4548      1.00000
      4    -138.0841      1.00000
      5    -137.7887      1.00000
      6    -136.7712      1.00000
      7    -136.5365      1.00000
      8    -136.2481      1.00000
      9    -115.5737      1.00000
     10    -106.8895      1.00000
     11    -106.8041      1.00000
     12    -106.5561      1.00000
     13    -106.3459      1.00000
     14    -106.3421      1.00000
     15    -106.2239      1.00000
     16    -106.2159      1.00000
     17    -106.0346      1.00000
     18    -105.9994      1.00000
     19    -105.6147      1.00000
     20    -105.1312      1.00000
     21    -104.8706      1.00000
     22    -104.6967      1.00000
     23    -104.5071      1.00000
     24     -95.0543      1.00000
     25     -95.0478      1.00000
     26     -95.0243      1.00000
     27     -94.8181      1.00000
     28     -94.7832      1.00000
     29     -94.7745      1.00000
     30     -94.6931      1.00000
     31     -94.6655      1.00000
     32     -94.6608      1.00000
     33     -92.3756      1.00000
     34     -92.2697      1.00000
     35     -92.2521      1.00000
     36     -92.0878      1.00000
     37     -91.9652      1.00000
     38     -91.9539      1.00000
     39     -90.9989      1.00000
     40     -90.9849      1.00000
     41     -90.9740      1.00000
     42     -90.7832      1.00000
     43     -90.7496      1.00000
     44     -90.7209      1.00000
     45     -90.4734      1.00000
     46     -90.4616      1.00000
     47     -90.4543      1.00000
     48     -71.5969      1.00000
     49     -71.4346      1.00000
     50     -71.4065      1.00000
     51     -66.6457      1.00000
     52     -66.6186      1.00000
     53     -66.5920      1.00000
     54     -66.5784      1.00000
     55     -66.5339      1.00000
     56     -66.4796      1.00000
     57     -66.3176      1.00000
     58     -66.2961      1.00000
     59     -66.2399      1.00000
     60     -66.1155      1.00000
     61     -66.1065      1.00000
     62     -66.0887      1.00000
     63     -66.0803      1.00000
     64     -66.0310      1.00000
     65     -66.0057      1.00000
     66     -65.9986      1.00000
     67     -65.9656      1.00000
     68     -65.9584      1.00000
     69     -65.9530      1.00000
     70     -65.9095      1.00000
     71     -65.9003      1.00000
     72     -65.8008      1.00000
     73     -65.7823      1.00000
     74     -65.7738      1.00000
     75     -65.7280      1.00000
     76     -65.7046      1.00000
     77     -65.6845      1.00000
     78     -65.3654      1.00000
     79     -65.3482      1.00000
     80     -65.3167      1.00000
     81     -64.9106      1.00000
     82     -64.8739      1.00000
     83     -64.7935      1.00000
     84     -64.6418      1.00000
     85     -64.5993      1.00000
     86     -64.5539      1.00000
     87     -64.4740      1.00000
     88     -64.4305      1.00000
     89     -64.3679      1.00000
     90     -64.2769      1.00000
     91     -64.2401      1.00000
     92     -64.1902      1.00000
     93     -25.9872      1.00000
     94     -25.7082      1.00000
     95     -25.5569      1.00000
     96     -25.4699      1.00000
     97     -25.0080      1.00000
     98     -24.9507      1.00000
     99     -24.9223      1.00000
    100     -24.8843      1.00000
    101     -24.6433      1.00000
    102     -24.6098      1.00000
    103     -24.5989      1.00000
    104     -24.2427      1.00000
    105     -23.9535      1.00000
    106     -23.7420      1.00000
    107     -23.6005      1.00000
    108     -23.5005      1.00000
    109     -23.2224      1.00000
    110     -23.2163      1.00000
    111     -23.1494      1.00000
    112     -23.0968      1.00000
    113     -23.0820      1.00000
    114     -23.0285      1.00000
    115     -23.0042      1.00000
    116     -22.9644      1.00000
    117     -22.9359      1.00000
    118     -22.8635      1.00000
    119     -22.7317      1.00000
    120     -22.6812      1.00000
    121     -22.6556      1.00000
    122     -22.6439      1.00000
    123     -22.6137      1.00000
    124     -22.4892      1.00000
    125     -22.3595      1.00000
    126     -22.2686      1.00000
    127     -22.2422      1.00000
    128     -22.2397      1.00000
    129     -22.1915      1.00000
    130     -22.1426      1.00000
    131     -22.0503      1.00000
    132     -22.0368      1.00000
    133     -22.0061      1.00000
    134     -21.9872      1.00000
    135     -21.9289      1.00000
    136     -21.8721      1.00000
    137     -21.7919      1.00000
    138     -21.7756      1.00000
    139     -21.7503      1.00000
    140     -21.7298      1.00000
    141     -21.3174      1.00000
    142     -21.1725      1.00000
    143     -20.9881      1.00000
    144     -20.9466      1.00000
    145     -20.7667      1.00000
    146     -20.6958      1.00000
    147     -20.6535      1.00000
    148     -20.5824      1.00000
    149     -20.4489      1.00000
    150     -20.3523      1.00000
    151     -20.0551      1.00000
    152     -19.9059      1.00000
    153     -19.8940      1.00000
    154     -19.8533      1.00000
    155     -19.6314      1.00000
    156     -19.4161      1.00000
    157     -19.2499      1.00000
    158     -19.2116      1.00000
    159     -18.9846      1.00000
    160     -18.9214      1.00000
    161     -18.8503      1.00000
    162     -18.7992      1.00000
    163     -18.5860      1.00000
    164     -18.4112      1.00000
    165     -14.4476      1.00000
    166     -14.3327      1.00000
    167     -13.8551      1.00000
    168     -13.4478      1.00000
    169     -12.8846      1.00000
    170     -12.8225      1.00000
    171     -12.7184      1.00000
    172     -12.5001      1.00000
    173     -12.3234      1.00000
    174     -12.1778      1.00000
    175     -12.0540      1.00000
    176     -11.6307      1.00000
    177     -11.3869      1.00000
    178     -11.2008      1.00000
    179     -10.9168      1.00000
    180     -10.8168      1.00000
    181     -10.8023      1.00000
    182     -10.6132      1.00000
    183     -10.5438      1.00000
    184     -10.4872      1.00000
    185     -10.3717      1.00000
    186     -10.2870      1.00000
    187     -10.2652      1.00000
    188     -10.0577      1.00000
    189     -10.0229      1.00000
    190      -9.9739      1.00000
    191      -9.8489      1.00000
    192      -9.8440      1.00000
    193      -9.7447      1.00000
    194      -9.5992      1.00000
    195      -9.4828      1.00000
    196      -9.4352      1.00000
    197      -9.3080      1.00000
    198      -9.2902      1.00000
    199      -9.2205      1.00000
    200      -9.1729      1.00000
    201      -9.1307      1.00000
    202      -9.0845      1.00000
    203      -9.0025      1.00000
    204      -8.9331      1.00000
    205      -8.8637      1.00000
    206      -8.8381      1.00000
    207      -8.7412      1.00000
    208      -8.7138      1.00000
    209      -8.6583      1.00000
    210      -8.5539      1.00000
    211      -8.5283      1.00000
    212      -8.4762      1.00000
    213      -8.3058      1.00000
    214      -8.2682      1.00000
    215      -8.0859      1.00000
    216      -7.9713      1.00000
    217      -7.9402      1.00000
    218      -7.8707      1.00000
    219      -7.8177      1.00000
    220      -7.7995      1.00000
    221      -7.7385      1.00000
    222      -7.7337      1.00000
    223      -7.6622      1.00000
    224      -7.6106      1.00000
    225      -7.5467      1.00000
    226      -7.5146      1.00000
    227      -7.4875      1.00000
    228      -7.3748      1.00000
    229      -7.3608      1.00000
    230      -7.3370      1.00000
    231      -7.2732      1.00000
    232      -7.2007      1.00000
    233      -7.1233      1.00000
    234      -7.0658      1.00000
    235      -6.9909      1.00000
    236      -6.9408      1.00000
    237      -6.9305      1.00000
    238      -6.8596      1.00000
    239      -6.8282      1.00000
    240      -6.7838      1.00000
    241      -6.7383      1.00000
    242      -6.6515      1.00000
    243      -6.6260      1.00000
    244      -6.5689      1.00000
    245      -6.4678      1.00000
    246      -6.4549      1.00000
    247      -6.4463      1.00000
    248      -6.4095      1.00000
    249      -6.3356      1.00000
    250      -6.2870      1.00000
    251      -6.2199      1.00000
    252      -6.2123      1.00000
    253      -6.1969      1.00000
    254      -6.1657      1.00000
    255      -6.1518      1.00000
    256      -6.1175      1.00000
    257      -6.0886      1.00000
    258      -6.0494      1.00000
    259      -6.0207      1.00000
    260      -5.9710      1.00000
    261      -5.9382      1.00000
    262      -5.9030      1.00000
    263      -5.8617      1.00000
    264      -5.8551      1.00000
    265      -5.8228      1.00000
    266      -5.7909      1.00000
    267      -5.7895      1.00000
    268      -5.7607      1.00000
    269      -5.7301      1.00000
    270      -5.7019      1.00000
    271      -5.6862      1.00000
    272      -5.6650      1.00000
    273      -5.6275      1.00000
    274      -5.6055      1.00000
    275      -5.5635      1.00000
    276      -5.5440      1.00000
    277      -5.5304      1.00000
    278      -5.4838      1.00000
    279      -5.4462      1.00000
    280      -5.4380      1.00000
    281      -5.4339      1.00000
    282      -5.4125      1.00000
    283      -5.3828      1.00000
    284      -5.3681      1.00000
    285      -5.3342      1.00000
    286      -5.3041      1.00000
    287      -5.2944      1.00000
    288      -5.2692      1.00000
    289      -5.2498      1.00000
    290      -5.2268      1.00000
    291      -5.1852      1.00000
    292      -5.1461      1.00000
    293      -5.1005      1.00000
    294      -5.0494      1.00000
    295      -5.0080      1.00000
    296      -4.9687      1.00000
    297      -4.9401      1.00000
    298      -4.8922      1.00000
    299      -4.8578      1.00000
    300      -4.8366      1.00000
    301      -4.7723      1.00000
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    303      -4.7200      1.00000
    304      -4.6529      1.00000
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    309      -4.4963      1.00000
    310      -4.4832      1.00000
    311      -4.4410      1.00000
    312      -4.4103      1.00000
    313      -4.3834      1.00000
    314      -4.3643      1.00000
    315      -4.3254      1.00000
    316      -4.3148      1.00000
    317      -4.2805      1.00000
    318      -4.2386      1.00000
    319      -4.1953      1.00000
    320      -4.1765      1.00000
    321      -4.1564      1.00000
    322      -4.1293      1.00000
    323      -4.1074      1.00000
    324      -4.0702      1.00000
    325      -4.0099      1.00000
    326      -3.9774      1.00000
    327      -3.9723      1.00000
    328      -3.9134      1.00000
    329      -3.8908      1.00000
    330      -3.8866      1.00000
    331      -3.8646      1.00000
    332      -3.8287      1.00000
    333      -3.8055      1.00000
    334      -3.7777      1.00000
    335      -3.7596      1.00000
    336      -3.7268      1.00000
    337      -3.7151      1.00000
    338      -3.6976      1.00000
    339      -3.6628      1.00000
    340      -3.6030      1.00000
    341      -3.5596      1.00000
    342      -3.5579      1.00000
    343      -3.5080      1.00000
    344      -3.4975      1.00000
    345      -3.4516      1.00000
    346      -3.4028      1.00000
    347      -3.3490      1.00000
    348      -3.2864      1.00000
    349      -3.2240      1.00000
    350      -3.1667      1.00000
    351      -3.0916      1.00000
    352      -3.0566      1.00000
    353      -2.9962      1.00000
    354      -2.9858      1.00000
    355      -2.9616      1.00000
    356      -2.9247      1.00000
    357      -2.8857      1.00000
    358      -2.8601      1.00000
    359      -2.7986      1.00000
    360      -2.7616      1.00000
    361      -2.7382      1.00000
    362      -2.6705      1.00000
    363      -2.5767      1.00000
    364      -2.4919      1.00000
    365      -2.4510      1.00000
    366      -2.4281      1.00000
    367      -2.3919      1.00000
    368      -2.3544      1.00000
    369      -2.3314      1.00000
    370      -2.3162      1.00000
    371      -2.2472      1.00000
    372      -2.1678      1.00000
    373      -1.9846      1.00000
    374      -1.9423      1.00000
    375      -1.9020      1.00000
    376      -1.8520      1.00000
    377      -1.7957      1.00000
    378      -1.7747      1.00000
    379      -1.7254      1.00000
    380      -1.6857      1.00000
    381      -1.6381      1.00000
    382      -1.5111      1.00000
    383      -1.4433      1.00000
    384      -1.4303      1.00000
    385      -1.2942      1.00000
    386      -1.0303      1.00000
    387       2.7407      0.00000
    388       3.7597      0.00000
    389       3.9684      0.00000
    390       4.0714      0.00000
    391       4.3272      0.00000
    392       4.5221      0.00000
    393       4.5922      0.00000
    394       4.6873      0.00000
    395       4.9387      0.00000
    396       4.9957      0.00000
    397       5.1352      0.00000
    398       5.2389      0.00000
    399       5.2881      0.00000
    400       5.3530      0.00000
    401       5.5738      0.00000
    402       5.6003      0.00000
    403       5.7075      0.00000
    404       5.7320      0.00000
    405       5.8118      0.00000
    406       5.8439      0.00000
    407       5.8928      0.00000
    408       5.9335      0.00000
    409       5.9731      0.00000
    410       5.9973      0.00000
    411       6.0120      0.00000
    412       6.0758      0.00000
    413       6.1088      0.00000
    414       6.1682      0.00000
    415       6.1976      0.00000
    416       6.2277      0.00000
    417       6.2390      0.00000
    418       6.3511      0.00000
    419       6.4111      0.00000
    420       6.4330      0.00000
    421       6.4782      0.00000
    422       6.4871      0.00000
    423       6.5622      0.00000
    424       6.5877      0.00000
    425       6.6440      0.00000
    426       6.6746      0.00000
    427       6.7126      0.00000
    428       6.8050      0.00000
    429       6.8779      0.00000
    430       6.9003      0.00000
    431       6.9119      0.00000
    432       6.9642      0.00000
    433       6.9964      0.00000
    434       7.0526      0.00000
    435       7.0861      0.00000
    436       7.1263      0.00000
    437       7.1485      0.00000
    438       7.1676      0.00000
    439       7.2123      0.00000
    440       7.2410      0.00000
    441       7.2923      0.00000
    442       7.3329      0.00000
    443       7.3616      0.00000
    444       7.3847      0.00000
    445       7.4091      0.00000
    446       7.4201      0.00000
    447       7.4526      0.00000
    448       7.4799      0.00000
    449       7.4982      0.00000
    450       7.5298      0.00000
    451       7.5951      0.00000
    452       7.6237      0.00000
    453       7.6503      0.00000
    454       7.6814      0.00000
    455       7.7061      0.00000
    456       7.7270      0.00000
    457       7.7546      0.00000
    458       7.7786      0.00000
    459       7.7995      0.00000
    460       7.8460      0.00000
    461       7.8600      0.00000
    462       7.9117      0.00000
    463       7.9470      0.00000
    464       7.9560      0.00000
    465       8.0006      0.00000
    466       8.0356      0.00000
    467       8.0570      0.00000
    468       8.1289      0.00000
    469       8.1480      0.00000
    470       8.1667      0.00000
    471       8.2064      0.00000
    472       8.2250      0.00000
    473       8.2573      0.00000
    474       8.2785      0.00000
    475       8.3361      0.00000
    476       8.3490      0.00000
    477       8.3841      0.00000
    478       8.4242      0.00000
    479       8.4498      0.00000
    480       8.4862      0.00000
    481       8.5025      0.00000
    482       8.5283      0.00000
    483       8.5416      0.00000
    484       8.6047      0.00000
    485       8.6286      0.00000
    486       8.6632      0.00000
    487       8.6682      0.00000
    488       8.6972      0.00000
    489       8.7143      0.00000
    490       8.7721      0.00000
    491       8.7984      0.00000
    492       8.8324      0.00000
    493       8.8751      0.00000
    494       8.9241      0.00000
    495       8.9912      0.00000
    496       8.9950      0.00000
    497       9.0198      0.00000
    498       9.0691      0.00000
    499       9.0908      0.00000
    500       9.1243      0.00000
    501       9.1433      0.00000
    502       9.1492      0.00000
    503       9.2324      0.00000
    504       9.2509      0.00000
    505       9.2802      0.00000
    506       9.3262      0.00000
    507       9.3352      0.00000
    508       9.3433      0.00000
    509       9.4417      0.00000
    510       9.4432      0.00000
    511       9.5008      0.00000
    512       9.5411      0.00000
    513       9.5786      0.00000
    514       9.6021      0.00000
    515       9.6432      0.00000
    516       9.6574      0.00000
    517       9.7386      0.00000
    518       9.7523      0.00000
    519       9.7803      0.00000
    520       9.8063      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-79.926  16.359 -16.509  -0.032   0.000   0.100  -0.029   0.001
 16.359   3.734  -6.547   0.006  -0.001  -0.012   0.005  -0.002
-16.509  -6.547  15.594  -0.001   0.002   0.028   0.001  -0.001
 -0.032   0.006  -0.001 -74.297   0.002   0.003 -64.750   0.003
  0.000  -0.001   0.002   0.002 -74.322   0.002   0.003 -64.793
  0.100  -0.012   0.028   0.003   0.002 -74.280  -0.005   0.001
 -0.029   0.005   0.001 -64.750   0.003  -0.005 -56.483   0.004
  0.001  -0.002  -0.001   0.003 -64.793   0.001   0.004 -56.536
  0.088  -0.011   0.014  -0.005   0.001 -64.753  -0.010   0.001
 -0.021  -0.001  -0.000   7.838  -0.014   0.071   4.356  -0.016
  0.007   0.002  -0.014  -0.014   8.013   0.006  -0.016   4.555
  0.047  -0.018  -0.003   0.071   0.006   8.002   0.078   0.007
 -0.006  -0.035   0.026   0.072  -0.002  -0.035   0.062  -0.002
  0.003   0.007  -0.004   0.003  -0.031  -0.002   0.003  -0.028
 -0.028  -0.028   0.016   0.017   0.002  -0.043   0.014   0.001
  0.002  -0.003   0.003  -0.002   0.070   0.001  -0.002   0.060
 -0.001  -0.041   0.027   0.025  -0.001   0.072   0.021  -0.001
 -0.067   0.015   0.127  -0.048   0.000   0.021  -0.044   0.000
  0.014  -0.003  -0.031  -0.001   0.022   0.000  -0.002   0.020
 -0.043   0.010   0.125  -0.014  -0.004   0.028  -0.012  -0.005
 -0.007   0.001   0.008   0.000  -0.051  -0.003   0.000  -0.046
 -0.085   0.017   0.155  -0.025  -0.001  -0.051  -0.021  -0.001
  0.126   0.052  -0.054   0.026   0.002  -0.004   0.020   0.003
 -0.027  -0.013   0.012   0.001  -0.008   0.002   0.001  -0.006
  0.100   0.051  -0.053   0.007   0.007  -0.014   0.007   0.008
  0.011   0.004  -0.004   0.002   0.032   0.005   0.003   0.025
  0.151   0.062  -0.061   0.016   0.002   0.031   0.015   0.002
 -0.005   0.000   0.013  -0.030  -0.001  -0.016  -0.021  -0.001
 -0.002  -0.001   0.003  -0.003  -0.015   0.004  -0.002  -0.011
 -0.001  -0.001   0.003  -0.037   0.003   0.010  -0.027   0.002
 -0.001  -0.000   0.003  -0.006  -0.021   0.002  -0.004  -0.015
 -0.002   0.000   0.006   0.010  -0.001  -0.014   0.007  -0.001
 -0.001  -0.000   0.003  -0.006  -0.018  -0.000  -0.005  -0.012
 -0.001   0.001   0.006   0.036   0.001  -0.029   0.026   0.001
  0.007   0.004   0.001   0.035   0.002   0.007   0.043   0.002
  0.004   0.003  -0.001   0.006   0.012  -0.006   0.006   0.019
  0.002   0.003   0.004   0.060  -0.002  -0.018   0.065  -0.004
  0.002   0.002  -0.000   0.009   0.026  -0.003   0.010   0.033
  0.003   0.002  -0.001  -0.018  -0.001   0.023  -0.018   0.000
  0.003   0.002  -0.001   0.010   0.012  -0.002   0.011   0.020
  0.002  -0.000  -0.005  -0.059  -0.003   0.032  -0.062  -0.003
 pseudopotential strength for first ion, spin component:           2
-79.926  16.363 -16.512  -0.033   0.000   0.099  -0.029   0.001
 16.363   3.734  -6.546   0.006  -0.001  -0.012   0.005  -0.001
-16.512  -6.546  15.598  -0.002   0.002   0.027   0.001  -0.001
 -0.033   0.006  -0.002 -74.317   0.000   0.005 -64.767   0.002
  0.000  -0.001   0.002   0.000 -74.327   0.002   0.002 -64.796
  0.099  -0.012   0.027   0.005   0.002 -74.296  -0.003   0.001
 -0.029   0.005   0.001 -64.767   0.002  -0.003 -56.498   0.003
  0.001  -0.001  -0.001   0.002 -64.796   0.001   0.003 -56.539
  0.087  -0.010   0.013  -0.003   0.001 -64.767  -0.009   0.000
 -0.022  -0.001   0.000   7.826  -0.015   0.071   4.346  -0.017
  0.007   0.002  -0.014  -0.015   8.007   0.006  -0.017   4.551
  0.046  -0.018  -0.003   0.071   0.006   7.992   0.078   0.006
 -0.003  -0.035   0.026   0.072  -0.002  -0.036   0.062  -0.002
  0.002   0.007  -0.004   0.003  -0.032  -0.002   0.003  -0.028
 -0.019  -0.029   0.018   0.017   0.002  -0.043   0.014   0.001
  0.001  -0.003   0.002  -0.002   0.069   0.001  -0.002   0.060
  0.002  -0.041   0.027   0.024  -0.001   0.071   0.021  -0.001
 -0.070   0.015   0.128  -0.048   0.000   0.023  -0.043   0.000
  0.015  -0.003  -0.031  -0.001   0.022   0.000  -0.002   0.020
 -0.051   0.011   0.123  -0.014  -0.004   0.027  -0.013  -0.005
 -0.006   0.001   0.009   0.000  -0.050  -0.002   0.000  -0.045
 -0.087   0.017   0.155  -0.024  -0.001  -0.050  -0.021  -0.000
  0.127   0.052  -0.052   0.025   0.002  -0.006   0.019   0.003
 -0.028  -0.013   0.012   0.001  -0.009   0.002   0.001  -0.006
  0.106   0.051  -0.049   0.007   0.007  -0.013   0.007   0.007
  0.010   0.004  -0.004   0.002   0.031   0.005   0.003   0.024
  0.152   0.062  -0.059   0.015   0.002   0.029   0.015   0.002
 -0.004   0.000   0.012  -0.030  -0.001  -0.018  -0.021  -0.001
 -0.002  -0.001   0.003  -0.003  -0.016   0.004  -0.002  -0.011
 -0.001  -0.001   0.003  -0.036   0.003   0.010  -0.026   0.002
 -0.001  -0.000   0.003  -0.005  -0.021   0.002  -0.004  -0.015
 -0.002   0.000   0.006   0.010  -0.001  -0.013   0.007  -0.001
 -0.001  -0.000   0.003  -0.006  -0.018  -0.000  -0.005  -0.012
 -0.001   0.001   0.006   0.033   0.001  -0.028   0.023   0.001
  0.007   0.004   0.002   0.036   0.002   0.015   0.044   0.002
  0.004   0.003  -0.001   0.005   0.013  -0.004   0.005   0.019
  0.002   0.003   0.004   0.053  -0.002  -0.015   0.059  -0.004
  0.002   0.002   0.000   0.008   0.025  -0.003   0.009   0.032
  0.003   0.002  -0.001  -0.015  -0.000   0.020  -0.016   0.000
  0.003   0.002  -0.000   0.010   0.013  -0.001   0.011   0.020
  0.002  -0.000  -0.005  -0.046  -0.002   0.028  -0.051  -0.002
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.002   0.004  -0.001   0.000   0.001   0.001  -0.000  -0.001  -0.000   0.000  -0.000   0.001  -0.000   0.001   0.000
  0.002   0.927   0.002   0.096  -0.064  -0.143  -0.102   0.069   0.154   0.002  -0.002  -0.003   0.296  -0.067   0.278   0.022
  0.004   0.002   0.000   0.000  -0.000  -0.002  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.001   0.000  -0.001  -0.000
 -0.001   0.096   0.000   3.938   0.132  -0.605  -2.094  -0.141   0.647   0.050   0.003  -0.015   0.077   0.012  -0.011  -0.007
  0.000  -0.064  -0.000   0.132   2.220  -0.032  -0.141  -0.252   0.034   0.003   0.008  -0.001  -0.026  -0.033  -0.036   0.016
  0.001  -0.143  -0.002  -0.605  -0.032   2.465   0.647   0.034  -0.515  -0.015  -0.001   0.014  -0.006  -0.037   0.013  -0.017
  0.001  -0.102  -0.000  -2.094  -0.141   0.647   2.265   0.152  -0.691  -0.054  -0.003   0.016  -0.084  -0.013   0.011   0.008
 -0.000   0.069   0.000  -0.141  -0.252   0.034   0.152   0.292  -0.036  -0.003  -0.008   0.001   0.029   0.036   0.039  -0.017
 -0.001   0.154   0.001   0.647   0.034  -0.515  -0.691  -0.036   0.574   0.016   0.001  -0.014   0.007   0.041  -0.014   0.019
 -0.000   0.002   0.000   0.050   0.003  -0.015  -0.054  -0.003   0.016   0.001   0.000  -0.000   0.003   0.001   0.000  -0.000
  0.000  -0.002  -0.000   0.003   0.008  -0.001  -0.003  -0.008   0.001   0.000   0.000  -0.000  -0.001  -0.001  -0.001   0.000
 -0.000  -0.003  -0.000  -0.015  -0.001   0.014   0.016   0.001  -0.014  -0.000  -0.000   0.000  -0.001  -0.001   0.000  -0.000
  0.001   0.296  -0.001   0.077  -0.026  -0.006  -0.084   0.029   0.007   0.003  -0.001  -0.001   1.948   0.016  -0.068  -0.003
 -0.000  -0.067   0.000   0.012  -0.033  -0.037  -0.013   0.036   0.041   0.001  -0.001  -0.001   0.016   2.019   0.016  -0.005
  0.001   0.278  -0.001  -0.011  -0.036   0.013   0.011   0.039  -0.014   0.000  -0.001   0.000  -0.068   0.016   1.948  -0.006
  0.000   0.022  -0.000  -0.007   0.016  -0.017   0.008  -0.017   0.019  -0.000   0.000  -0.000  -0.003  -0.005  -0.006   2.010
  0.002   0.345  -0.001  -0.055  -0.016   0.114   0.059   0.018  -0.124  -0.002  -0.001   0.003  -0.076   0.019  -0.076  -0.005
  0.001  -0.071  -0.000  -0.063   0.000   0.036   0.070  -0.000  -0.039  -0.002   0.000   0.001  -0.005  -0.003   0.013   0.001
 -0.000   0.016   0.000  -0.011   0.003   0.002   0.012  -0.003  -0.003  -0.000   0.000   0.000  -0.003  -0.024  -0.004   0.006
  0.001  -0.066  -0.000  -0.010   0.002   0.022   0.011  -0.002  -0.024  -0.000   0.000   0.001   0.014  -0.004  -0.003   0.002
  0.000  -0.004  -0.000  -0.003  -0.008  -0.001   0.003   0.009   0.001  -0.000  -0.000  -0.000   0.001   0.005   0.002  -0.016
  0.001  -0.087  -0.000   0.023   0.004  -0.005  -0.024  -0.004   0.006   0.001   0.000  -0.000   0.016  -0.004   0.015   0.001
  0.000  -0.010  -0.000  -0.009  -0.000   0.005   0.010   0.000  -0.006  -0.000   0.000   0.000   0.001  -0.000   0.002   0.000
 -0.000   0.002   0.000  -0.001   0.000   0.000   0.002  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.001  -0.000   0.000
  0.000  -0.009  -0.000  -0.001   0.000   0.003   0.001  -0.000  -0.003  -0.000   0.000   0.000   0.002  -0.000   0.001   0.000
 -0.000  -0.001  -0.000  -0.000  -0.001  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.012  -0.000   0.003   0.001  -0.001  -0.004  -0.001   0.001   0.000   0.000  -0.000   0.002  -0.000   0.002   0.000
  0.001  -0.012  -0.000   0.060   0.004   0.006  -0.054  -0.004   0.002   0.001   0.000  -0.000   0.002  -0.001   0.002   0.001
  0.000   0.003   0.000   0.010   0.018  -0.007  -0.010  -0.013   0.006   0.000   0.000  -0.000   0.002   0.001   0.000   0.004
  0.000   0.006   0.000   0.087  -0.000  -0.028  -0.083  -0.001   0.028   0.002   0.000  -0.001  -0.002   0.002   0.001   0.001
  0.000  -0.001  -0.000   0.016   0.023  -0.005  -0.016  -0.017   0.005   0.000   0.000  -0.000  -0.001  -0.002   0.002  -0.000
  0.000  -0.007  -0.000  -0.029   0.000   0.021   0.029   0.000  -0.019  -0.001  -0.000   0.000   0.002  -0.000   0.004   0.002
  0.000  -0.003  -0.000   0.016   0.021  -0.003  -0.016  -0.015   0.004   0.000   0.000  -0.000  -0.000  -0.001   0.001   0.001
  0.000  -0.019  -0.000  -0.092  -0.005   0.050   0.089   0.005  -0.044  -0.002  -0.000   0.001   0.003  -0.003   0.005   0.000
  0.000  -0.001  -0.000   0.007   0.000   0.002  -0.003  -0.000   0.000   0.000   0.000  -0.000   0.001  -0.000   0.000   0.000
  0.000   0.000   0.000   0.001   0.003  -0.001  -0.001  -0.001   0.000   0.000   0.000  -0.000   0.000   0.001  -0.000  -0.000
  0.000   0.000   0.000   0.008  -0.000  -0.002  -0.005  -0.000   0.002   0.000   0.000  -0.000  -0.000   0.000  -0.001   0.000
  0.000  -0.000  -0.000   0.001   0.003  -0.000  -0.001  -0.001   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.001
  0.000  -0.000  -0.000  -0.003   0.000   0.002   0.002   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000   0.001   0.000
  0.000  -0.000  -0.000   0.002   0.003  -0.000  -0.001  -0.001   0.000   0.000   0.000  -0.000  -0.000   0.001   0.000   0.001
  0.000  -0.001  -0.000  -0.008  -0.000   0.006   0.006   0.000  -0.003  -0.000  -0.000   0.000   0.001  -0.000   0.000   0.000
 total augmentation occupancy for first ion, spin component:           2
  0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000
  0.000   0.003   0.000  -0.001  -0.001  -0.002   0.001   0.001   0.002  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000
 -0.000  -0.001  -0.000   0.000   0.000  -0.001  -0.001  -0.000   0.001  -0.000  -0.000  -0.000  -0.002  -0.000  -0.000  -0.000
  0.000  -0.001  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.001  -0.000  -0.000  -0.000
 -0.000  -0.002  -0.000  -0.001  -0.000  -0.002   0.001   0.000   0.002  -0.000  -0.000  -0.000  -0.004  -0.000  -0.000  -0.001
  0.000   0.001  -0.000  -0.001  -0.000   0.001   0.001   0.000  -0.001  -0.000  -0.000   0.000   0.002   0.000   0.000   0.000
 -0.000   0.001   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.001   0.000   0.000   0.000
  0.000   0.002  -0.000   0.001   0.000   0.002  -0.001  -0.000  -0.002   0.000   0.000   0.000   0.005   0.000   0.000   0.001
 -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000  -0.002  -0.001  -0.004   0.002   0.001   0.005  -0.000  -0.000  -0.000  -0.006   0.000  -0.002  -0.001
 -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.002   0.000  -0.001  -0.000
 -0.000   0.000  -0.000  -0.000  -0.000  -0.001   0.000   0.000   0.001  -0.000  -0.000  -0.000  -0.001   0.000  -0.000  -0.000
 -0.000   0.000  -0.000  -0.002  -0.000  -0.003   0.002   0.000   0.003  -0.000  -0.000  -0.000  -0.005   0.000  -0.001  -0.001
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.001   0.000   0.000   0.000   0.001  -0.000   0.000   0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000
  0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.001  -0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000
 -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
  0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000
  0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.001   0.000  -0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
  0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000
  0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000
 -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    FORLOC:  cpu time      0.0041: real time      0.0041
    FORNL :  cpu time      0.2682: real time      0.2689
    STRESS:  cpu time      2.9171: real time      2.9240
    FORCOR:  cpu time      0.4596: real time      0.4607
    OFIELD:  cpu time      0.0002: real time      0.0002

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  1010.10051  1010.10051  1010.10051
  Ewald    1875.22980 -1018.30820 -6280.74076  -874.95166   870.59983  -876.21821
  Hartree 24753.12338 21962.34603 17574.45877  -773.17480   741.20317  -975.33183
  E(xc)   -4578.31604 -4578.61933 -4577.45959    -0.40014     0.19079    -0.34650
  Local  -42038.46604-36326.53850-26704.05669  1641.10375 -1607.02929  1854.03079
  n-local   445.48651   436.02521   427.49869     8.48916    -3.30919     2.83147
  augment  3755.95793  3748.87744  3757.19678     1.44400    -0.82132    -1.04194
  Kinetic 14776.85576 14766.09758 14792.96587    -2.54029    -0.81424    -3.88459
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02820    -0.01926    -0.03641    -0.02998     0.01975     0.03920
  in kB      -0.01994    -0.01362    -0.02574    -0.02120     0.01396     0.02772
  external pressure =       -0.02 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2266.15
      direct lattice vectors                 reciprocal lattice vectors
    13.762643739  0.148642640  0.187241658     0.072221179  0.041707798 -0.000821978
    -6.745736957 11.678404386 -0.127190161    -0.000923285  0.085098175  0.000307726
     0.187599583 -0.048643823 14.014767705    -0.000973277  0.000215074  0.071367080

  length of vectors
    13.764720003 13.487263378 14.016107650     0.083403325  0.085103740  0.071374040


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.116E+03 0.883E+02 0.828E+03   -.114E+03 -.933E+02 -.827E+03   -.240E+01 0.493E+01 -.115E+01
   0.431E+02 0.402E+03 0.147E+03   -.464E+02 -.403E+03 -.145E+03   0.331E+01 0.773E+00 -.144E+01
   -.582E+02 -.278E+03 -.153E+03   0.581E+02 0.289E+03 0.154E+03   0.234E-01 -.106E+02 -.121E+01
   -.846E+03 -.489E+03 0.103E+03   0.853E+03 0.495E+03 -.103E+03   -.786E+01 -.570E+01 -.127E+00
   0.182E+03 0.213E+03 -.213E+03   -.181E+03 -.215E+03 0.210E+03   -.783E+00 0.119E+01 0.309E+01
   0.993E+01 -.374E+03 -.299E+03   -.130E+02 0.374E+03 0.301E+03   0.308E+01 0.838E+00 -.195E+01
   -.263E+03 -.119E+03 0.254E+03   0.265E+03 0.121E+03 -.254E+03   -.199E+01 -.211E+01 0.830E+00
   0.907E+00 0.319E+03 0.339E+03   -.108E+02 -.312E+03 -.331E+03   0.990E+01 -.669E+01 -.833E+01
   0.314E+02 0.320E+03 0.199E+03   -.303E+02 -.317E+03 -.198E+03   -.106E+01 -.205E+01 -.132E+01
   -.118E+03 -.214E+03 0.183E+03   0.117E+03 0.208E+03 -.185E+03   0.692E+00 0.614E+01 0.236E+01
   0.658E+02 0.324E+03 0.825E+02   -.538E+02 -.326E+03 -.856E+02   -.120E+02 0.192E+01 0.309E+01
   -.222E+03 -.570E+02 -.210E+03   0.229E+03 0.502E+02 0.207E+03   -.710E+01 0.679E+01 0.243E+01
   -.285E+01 -.274E+03 -.116E+03   -.161E+01 0.270E+03 0.117E+03   0.448E+01 0.338E+01 -.178E+00
   0.228E+03 -.338E+02 0.273E+03   -.228E+03 0.384E+02 -.266E+03   -.399E-02 -.452E+01 -.796E+01
   -.266E+03 -.140E+03 0.190E+03   0.265E+03 0.141E+03 -.197E+03   0.181E+01 -.641E+00 0.719E+01
   0.672E+01 0.212E+03 0.308E+03   -.315E+01 -.217E+03 -.310E+03   -.356E+01 0.498E+01 0.207E+01
   -.290E+03 0.129E+03 -.236E+03   0.289E+03 -.132E+03 0.239E+03   0.102E+01 0.349E+01 -.354E+01
   -.222E+03 0.827E+02 -.243E+03   0.221E+03 -.854E+02 0.236E+03   0.723E+00 0.275E+01 0.645E+01
   0.404E+03 -.252E+03 0.265E+03   -.406E+03 0.258E+03 -.252E+03   0.153E+01 -.580E+01 -.138E+02
   0.301E+03 -.108E+03 0.151E+03   -.292E+03 0.105E+03 -.160E+03   -.929E+01 0.265E+01 0.827E+01
   -.185E+02 -.333E+03 -.354E+03   0.748E+01 0.334E+03 0.356E+03   0.111E+02 -.304E+00 -.227E+01
   0.223E+03 0.176E+03 -.237E+03   -.225E+03 -.169E+03 0.242E+03   0.196E+01 -.707E+01 -.467E+01
   0.853E+02 -.315E+03 -.335E+03   -.844E+02 0.310E+03 0.322E+03   -.938E+00 0.508E+01 0.130E+02
   0.115E+03 0.726E+02 -.131E+03   -.116E+03 -.713E+02 0.136E+03   0.173E+01 -.136E+01 -.543E+01
   0.126E+03 0.713E+02 -.924E+02   -.122E+03 -.736E+02 0.892E+02   -.411E+01 0.240E+01 0.346E+01
   -.436E+02 -.653E+02 -.102E+03   0.484E+02 0.675E+02 0.984E+02   -.502E+01 -.235E+01 0.396E+01
   0.155E+03 -.120E+03 0.945E+02   -.158E+03 0.122E+03 -.900E+02   0.386E+01 -.198E+01 -.473E+01
   0.812E+02 -.759E+02 0.121E+03   -.819E+02 0.764E+02 -.127E+03   0.752E+00 -.479E+00 0.615E+01
   -.693E+02 0.117E+03 -.126E+03   0.680E+02 -.118E+03 0.131E+03   0.133E+01 0.566E+00 -.556E+01
   -.517E+02 0.125E+03 -.119E+03   0.487E+02 -.123E+03 0.114E+03   0.307E+01 -.143E+01 0.480E+01
   -.815E+02 0.752E+02 -.896E+02   0.806E+02 -.760E+02 0.884E+02   0.957E+00 0.909E+00 0.124E+01
   -.241E+02 0.200E+03 0.733E+02   0.252E+02 -.193E+03 -.705E+02   -.118E+01 -.700E+01 -.289E+01
   -.138E+03 -.182E+03 0.461E+02   0.137E+03 0.187E+03 -.433E+02   0.148E+00 -.513E+01 -.291E+01
   -.132E+03 -.551E+02 0.790E+02   0.133E+03 0.524E+02 -.787E+02   -.998E+00 0.292E+01 -.315E+00
   0.127E+03 -.711E+01 -.920E+02   -.122E+03 0.210E+01 0.907E+02   -.619E+01 0.524E+01 0.128E+01
   0.597E+02 -.880E+02 0.825E+02   -.582E+02 0.873E+02 -.885E+02   -.160E+01 0.788E+00 0.623E+01
   0.749E+02 0.933E+02 -.435E+02   -.728E+02 -.886E+02 0.455E+02   -.210E+01 -.484E+01 -.211E+01
   -.150E+03 0.214E+03 -.131E+03   0.190E+03 -.212E+03 0.133E+03   -.397E+02 -.224E+01 -.159E+01
   -.177E+03 0.201E+03 -.160E+03   0.195E+03 -.218E+03 0.156E+03   -.178E+02 0.173E+02 0.380E+01
   0.399E+02 -.114E+03 -.351E+03   -.193E+02 0.128E+03 0.374E+03   -.207E+02 -.137E+02 -.227E+02
   0.408E+02 -.172E+03 0.354E+03   -.264E+02 0.175E+03 -.382E+03   -.144E+02 -.280E+01 0.280E+02
   -.199E+03 0.171E+03 0.256E+03   0.222E+03 -.143E+03 -.272E+03   -.232E+02 -.287E+02 0.166E+02
   0.798E+02 -.167E+03 -.296E+03   -.588E+02 0.189E+03 0.314E+03   -.211E+02 -.222E+02 -.188E+02
   -.696E+02 -.107E+03 0.240E+03   0.894E+02 0.860E+02 -.257E+03   -.198E+02 0.210E+02 0.174E+02
   0.565E+02 -.197E+03 -.207E+03   -.272E+02 0.218E+03 0.213E+03   -.294E+02 -.208E+02 -.657E+01
   0.262E+03 -.235E+03 0.225E+03   -.282E+03 0.252E+03 -.230E+03   0.203E+02 -.171E+02 0.518E+01
   0.137E+03 -.172E+03 0.477E+02   -.147E+03 0.192E+03 -.391E+02   0.109E+02 -.198E+02 -.862E+01
   -.192E+03 -.152E+02 -.349E+03   0.199E+03 -.839E+00 0.374E+03   -.654E+01 0.161E+02 -.246E+02
   -.785E+02 -.128E+03 0.332E+03   0.100E+03 0.115E+03 -.354E+03   -.216E+02 0.129E+02 0.222E+02
   0.931E+02 0.149E+03 -.357E+03   -.118E+03 -.139E+03 0.378E+03   0.254E+02 -.106E+02 -.205E+02
   0.144E+02 -.218E+03 0.245E+03   -.356E+02 0.210E+03 -.261E+03   0.214E+02 0.808E+01 0.158E+02
   0.147E+03 0.153E+03 -.406E+03   -.171E+03 -.144E+03 0.434E+03   0.232E+02 -.945E+01 -.280E+02
   -.932E+02 0.424E+02 0.135E+03   0.729E+02 -.467E+02 -.138E+03   0.204E+02 0.435E+01 0.332E+01
   0.757E+02 0.116E+03 -.304E+03   -.911E+02 -.102E+03 0.328E+03   0.155E+02 -.140E+02 -.239E+02
   0.101E+03 0.160E+03 0.449E+03   -.106E+03 -.169E+03 -.474E+03   0.476E+01 0.846E+01 0.250E+02
   -.151E+03 -.939E+02 -.204E+03   0.149E+03 0.934E+02 0.225E+03   0.196E+01 0.436E+00 -.204E+02
   0.239E+02 -.220E+03 -.482E+02   -.332E+02 0.225E+03 0.523E+02   0.932E+01 -.480E+01 -.416E+01
   0.326E+03 0.109E+03 0.146E+03   -.347E+03 -.138E+03 -.152E+03   0.210E+02 0.292E+02 0.619E+01
   0.303E+02 0.505E+03 -.887E+02   -.199E+02 -.534E+03 0.106E+03   -.104E+02 0.294E+02 -.169E+02
   -.115E+03 0.622E+02 0.467E+02   0.881E+02 -.660E+02 -.413E+02   0.274E+02 0.382E+01 -.532E+01
   0.320E+03 0.684E+01 0.122E+03   -.336E+03 -.326E+02 -.120E+03   0.165E+02 0.258E+02 -.199E+01
   -.434E+02 0.407E+03 -.112E+03   0.646E+02 -.430E+03 0.134E+03   -.213E+02 0.229E+02 -.228E+02
   0.345E+03 -.158E+03 -.113E+03   -.368E+03 0.148E+03 0.141E+03   0.233E+02 0.102E+02 -.278E+02
   -.126E+03 0.367E+03 0.323E+02   0.153E+03 -.385E+03 -.242E+02   -.271E+02 0.179E+02 -.820E+01
   0.125E+03 -.398E+03 0.407E+02   -.149E+03 0.413E+03 -.607E+02   0.242E+02 -.150E+02 0.200E+02
   -.397E+03 0.630E+02 -.410E+02   0.422E+03 -.491E+02 0.297E+02   -.259E+02 -.140E+02 0.113E+02
   0.199E+03 -.322E+03 -.499E+02   -.235E+03 0.334E+03 0.481E+02   0.361E+02 -.119E+02 0.181E+01
   0.905E+02 -.372E+03 0.546E+01   -.118E+03 0.389E+03 -.195E+02   0.273E+02 -.173E+02 0.141E+02
   -.360E+03 -.284E+03 -.211E+03   0.376E+03 0.302E+03 0.226E+03   -.163E+02 -.174E+02 -.153E+02
   -.277E+03 -.987E+02 -.118E+03   0.291E+03 0.127E+03 0.112E+03   -.137E+02 -.288E+02 0.620E+01
   0.306E+03 0.307E+03 -.146E+02   -.315E+03 -.335E+03 0.410E+01   0.843E+01 0.281E+02 0.105E+02
   0.950E+02 0.235E+03 0.104E+03   -.954E+02 -.242E+03 -.113E+03   0.425E+00 0.743E+01 0.848E+01
   0.308E+02 0.173E+03 0.170E+03   -.511E+02 -.162E+03 -.168E+03   0.204E+02 -.110E+02 -.230E+01
   -.111E+03 -.257E+03 -.222E+03   0.121E+03 0.266E+03 0.230E+03   -.103E+02 -.919E+01 -.787E+01
   -.478E+02 -.324E+03 -.474E+03   0.476E+02 0.338E+03 0.497E+03   0.169E+00 -.135E+02 -.232E+02
   0.205E+03 0.180E+03 -.361E+03   -.233E+03 -.166E+03 0.385E+03   0.282E+02 -.147E+02 -.240E+02
   -.135E+03 0.389E+03 0.349E+03   0.124E+03 -.410E+03 -.376E+03   0.104E+02 0.209E+02 0.276E+02
   -.198E+03 -.227E+03 0.325E+03   0.203E+03 0.212E+03 -.354E+03   -.488E+01 0.143E+02 0.289E+02
   0.136E+03 0.293E+03 -.356E+03   -.153E+03 -.298E+03 0.385E+03   0.166E+02 0.584E+01 -.288E+02
   0.622E+02 0.415E+03 0.292E+03   -.636E+02 -.435E+03 -.306E+03   0.137E+01 0.197E+02 0.143E+02
   0.163E+03 0.926E+02 -.268E+03   -.180E+03 -.102E+03 0.301E+03   0.168E+02 0.912E+01 -.327E+02
   -.143E+03 -.135E+03 0.339E+03   0.160E+03 0.115E+03 -.364E+03   -.168E+02 0.203E+02 0.253E+02
   -.314E+03 -.691E+02 0.459E+03   0.331E+03 0.682E+02 -.483E+03   -.168E+02 0.931E+00 0.241E+02
   0.664E+01 -.127E+03 -.380E+03   0.177E+02 0.133E+03 0.407E+03   -.243E+02 -.589E+01 -.275E+02
   0.838E+02 0.219E+03 0.489E+03   -.899E+02 -.228E+03 -.514E+03   0.617E+01 0.916E+01 0.251E+02
   0.277E+03 -.928E+02 0.303E+03   -.267E+03 0.113E+03 -.320E+03   -.984E+01 -.204E+02 0.165E+02
   -.197E+03 0.626E+02 -.145E+03   0.189E+03 -.832E+02 0.130E+03   0.753E+01 0.207E+02 0.141E+02
   0.246E+03 -.718E+02 0.325E+03   -.247E+03 0.100E+03 -.342E+03   0.476E+00 -.284E+02 0.175E+02
   0.685E+02 0.276E+02 0.304E+03   -.504E+02 -.801E+01 -.319E+03   -.181E+02 -.196E+02 0.147E+02
   -.136E+03 -.311E+02 -.334E+03   0.126E+03 0.118E+02 0.359E+03   0.997E+01 0.194E+02 -.244E+02
   -.231E+03 0.899E+02 -.280E+03   0.231E+03 -.118E+03 0.290E+03   -.525E+00 0.278E+02 -.996E+01
   0.342E+03 -.348E+03 0.141E+03   -.363E+03 0.364E+03 -.150E+03   0.213E+02 -.162E+02 0.910E+01
   0.123E+03 -.494E+03 0.263E+02   -.122E+03 0.517E+03 -.291E+02   -.117E+01 -.223E+02 0.287E+01
   0.713E+02 0.170E+03 -.233E+03   -.655E+02 -.165E+03 0.228E+03   -.585E+01 -.529E+01 0.513E+01
   -.270E+03 0.134E+02 -.176E+03   0.282E+03 -.515E+01 0.176E+03   -.118E+02 -.823E+01 0.975E-01
   0.169E+03 0.201E+03 -.507E+02   -.178E+03 -.203E+03 0.239E+02   0.909E+01 0.140E+01 0.269E+02
   0.270E+03 0.204E+03 -.915E+02   -.289E+03 -.218E+03 0.704E+02   0.191E+02 0.142E+02 0.212E+02
   -.273E+03 -.394E+02 -.595E+02   0.284E+03 0.436E+02 0.336E+02   -.107E+02 -.424E+01 0.260E+02
   -.338E+03 -.535E+02 -.983E+01   0.359E+03 0.702E+02 -.158E+02   -.211E+02 -.168E+02 0.257E+02
   0.116E+03 -.204E+03 -.453E+02   -.124E+03 0.214E+03 0.180E+02   0.778E+01 -.972E+01 0.274E+02
   0.366E+03 0.396E+02 -.103E+01   -.381E+03 -.508E+02 0.300E+02   0.155E+02 0.113E+02 -.291E+02
   -.128E+03 0.350E+03 0.140E+02   0.131E+03 -.367E+03 0.109E+02   -.344E+01 0.176E+02 -.249E+02
   0.178E+03 -.219E+01 0.207E+03   -.180E+03 0.122E+01 -.203E+03   0.155E+01 0.967E+00 -.360E+01
   0.282E+03 0.420E+02 0.103E+02   -.309E+03 -.548E+02 -.133E+02   0.267E+02 0.129E+02 0.303E+01
   -.248E+03 0.322E+03 -.884E+02   0.259E+03 -.338E+03 0.962E+02   -.115E+02 0.155E+02 -.785E+01
   -.132E+03 0.522E+03 -.154E+02   0.136E+03 -.550E+03 0.205E+02   -.399E+01 0.290E+02 -.520E+01
   -.152E+03 -.291E+03 -.101E+02   0.157E+03 0.296E+03 0.381E+02   -.462E+01 -.540E+01 -.281E+02
   -.280E+03 -.258E+03 0.104E+03   0.301E+03 0.271E+03 -.835E+02   -.211E+02 -.131E+02 -.202E+02
   0.438E+02 -.498E+02 -.955E+02   -.528E+02 0.408E+02 0.986E+02   0.903E+01 0.899E+01 -.312E+01
 -----------------------------------------------------------------------------------------------
   -.224E+02 -.361E+02 0.542E+01   0.426E-13 0.141E-11 -.112E-11   0.234E+02 0.364E+02 -.552E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.94170      7.92316      7.17766        -0.023027      0.007962      0.010918
     -1.40569      5.03459      7.66053         0.002942      0.000891      0.003143
     -1.49536      2.73500      1.39189         0.005712      0.002118     -0.002784
      4.36338      8.74072      8.14901        -0.002300      0.005012      0.002784
      3.93889      3.81686      6.18241        -0.003832     -0.004696     -0.000923
     -1.19476     10.35952     10.75962         0.003416     -0.005368     -0.000758
      8.50814      6.63432      3.22105        -0.001041      0.001745     -0.004509
      8.47162      1.45657      3.23950        -0.000614     -0.003692      0.001816
      8.61677      9.00716     12.71905         0.005685     -0.001772     -0.009111
     -3.80923     11.45928     12.37611        -0.010297      0.000782     -0.008395
      5.59751      8.74674     12.76042         0.006180      0.002147      0.003311
     -5.20802      9.10282      1.65101        -0.009791     -0.007734     -0.005430
      1.71421      2.82270      1.49177         0.005369      0.010613     -0.012850
     -1.23877      2.59605     12.43314         0.003025      0.002551     -0.005305
     10.02432      4.13774      3.45083        -0.007130     -0.003785     -0.002374
      5.49212      1.43004      2.85580         0.003746     -0.004619      0.000197
      1.75163      5.10479     10.64654         0.003746      0.006613      0.001603
      8.51727      1.29427      6.12879        -0.003587     -0.003979     -0.001761
     -1.17287     10.35757      7.68088         0.001381     -0.000928      0.002910
      5.54144      6.73245      3.28099         0.001698      0.005311      0.005610
      1.75561     10.48934     11.11389        -0.000463      0.000876     -0.001980
     -2.67912      7.77190     10.73557        -0.000325      0.005041      0.005186
      8.50355      6.45887      6.43591        -0.000148      0.002689     -0.006555
     -1.28576      5.09920     10.80831         0.002676     -0.001173      0.000336
      5.50069      1.32567      6.09822        -0.002884     -0.002098     -0.006301
      5.46648      6.40744      6.52381        -0.012885     -0.002326     -0.008776
     -2.84477      7.64291      7.56165         0.012592     -0.004852      0.014028
      3.92361      4.12372      3.01954         0.010488     -0.002786     -0.000814
      3.35519      7.84918     11.01200        -0.007714     -0.006285     -0.006272
     10.09012      3.98208      6.52181         0.000596     -0.006614      0.010200
      3.07813      0.10333      1.66375        -0.004447      0.007763      0.005730
      1.49485      4.95032      7.48774        -0.005383      0.005696     -0.005971
      1.91314     10.43734      7.87460         0.004674      0.000197     -0.003187
      2.00927      2.68215     12.43382         0.005459      0.003438     -0.005130
      5.37494      9.31363      1.83884        -0.001551      0.000312      0.009906
      4.30224     11.59366     12.41494         0.004322     -0.011704     -0.000167
     10.88793      0.27068      1.55507        -0.012145     -0.002381      0.005901
     12.13065      1.12404      1.56875         0.004805     -0.000363      0.007886
     -1.26345      8.73574     10.59990         0.000482     -0.001438     -0.002724
      0.14421      5.38998     11.25198         0.006066      0.001507      0.001141
     -1.87304      6.46906      7.04609         0.009728     -0.005259     -0.006023
      1.83665      6.34465      7.06258        -0.019852     -0.005716     -0.003622
      6.87632      1.81810      6.52429        -0.000416      0.008767     -0.007701
      5.06643     10.32915     12.12933        -0.004531     -0.003606      0.000407
      6.79117      9.76906      1.98146         0.007253      0.001142      0.006346
     -5.21480     10.47216     12.32486        -0.003737     -0.005175     -0.007316
      8.73323      2.98001      3.60668         0.000830     -0.006299      0.009570
      4.90540      4.97099      6.83612         0.002182     -0.005443     -0.001426
      4.84529      3.04734      2.48468         0.007932     -0.001930     -0.001238
      2.34812      8.86921     11.49092        -0.002042      0.000287      0.001785
      0.57815      9.77847      7.35584         0.005965      0.003814      0.006814
      9.09853      4.95427      7.15361        -0.010425      0.000967      0.000733
      0.48236      2.56543     12.36046         0.004149      0.000748     -0.000203
      2.29147      1.33151      2.15257        -0.008398      0.013855     -0.005036
      7.03089      6.47326      2.54206        -0.000989      0.003056      0.006072
     11.37230      3.32270      2.78741         0.005325      0.001519      0.003443
     -2.47386     10.90434     11.50461         0.002635     -0.002522     -0.000685
     -1.72962      3.68960     11.14690         0.000351      0.002810     -0.000292
     11.35612      3.98233      7.47372        -0.004309      0.008207      0.009738
      4.50076      7.33364      7.32219        -0.004327     -0.006357      0.016929
     -1.56540     11.63734      6.54255         0.006425      0.001354      0.000571
      4.45193      7.61307     12.01666        -0.008910     -0.002921      0.004415
      4.89791      8.33292      2.89068        -0.000292      0.000057     -0.000287
      4.49414      0.17231      2.24978         0.009141      0.002694     -0.012444
     -4.12399      7.56377      6.74599         0.004928     -0.000796     -0.004278
      2.48064      3.85326     11.54925        -0.000222     -0.000915     -0.002807
      2.49749      4.00568      2.54669         0.002780      0.000274     -0.007862
      2.95692     11.62556     11.72757        -0.006087      0.000475      0.001854
      8.95614      8.16300      3.08654         0.009690     -0.005537     -0.007258
      2.14763     11.74580      7.20031        -0.001549     -0.009018      0.002682
      2.40823      3.94373      6.72375        -0.001042      0.009759     -0.001797
     -4.07482      8.21267     11.53340         0.003310      0.002988      0.000556
      9.68467      0.88462      2.19463         0.003332      0.000373     -0.000168
      0.04094      2.99595      1.61099         0.002788     -0.000054     -0.006574
      0.16542     10.77852     11.53799         0.003209      0.001174     -0.001117
     -2.24388      6.13416     11.29677        -0.001516      0.001386      0.001655
      0.04177      4.59319      7.02815        -0.006203     -0.009809     -0.001430
      3.03632      9.42567      7.41539        -0.001981     -0.001532      0.003382
      4.46407      2.37116      6.69360        -0.001966     -0.004702     -0.001703
      7.16557      8.36745     12.35808         0.003289      0.008564     -0.012165
      4.42818     10.60382      2.15696        -0.003185     -0.001559     -0.001711
      2.62488      1.41787     11.89701         0.002498     -0.004659     -0.004583
      9.58323      5.58320      2.66784        -0.006083     -0.002965      0.005984
      6.84044      6.57170      7.11951         0.001797     -0.001360      0.009055
      7.12628      1.21555      2.43124        -0.000663      0.002340      0.004464
     -2.09035      8.92755      7.24625         0.003418     -0.002156     -0.005643
      2.69260      6.55653     10.60026         0.003928      0.007652     -0.002086
      4.40841      5.52243      2.74363        -0.001702      0.003068      0.007497
     11.85126      1.14913     12.25875         0.001719     -0.001295     -0.004881
     -4.36142     10.55936      2.08314         0.006037     -0.008851     -0.000279
      9.60342      2.55561      6.59202        -0.000705     -0.005048      0.003540
     11.91236      3.21578     14.14004        -0.006196     -0.005167     -0.003355
     -1.12765     10.96790      9.23814         0.000833      0.001833      0.003145
     -1.22802      5.16741      9.23471         0.002004      0.004802      0.000854
      4.03561      8.42291      9.69755         0.006450      0.008622      0.005076
      5.31081      1.35074      4.61208        -0.005899     -0.006251     -0.002611
      4.96915      8.87061      0.44954         0.009165      0.001442      0.004050
      3.19327      0.12091      0.15844        -0.000302     -0.002173      0.005007
     10.55436      4.42705      5.16271         0.006584      0.000333      0.010195
      5.32438      6.69275      5.06212        -0.001368      0.006381      0.003834
     -3.11811      7.40742      9.01500         0.005231      0.001957     -0.000245
      1.63221      4.63115      8.95497        -0.000885      0.007451     -0.002109
      3.91575      3.95875      4.60001        -0.008375     -0.003231      0.001296
      3.90920     11.54142     13.98280         0.000922      0.003110     -0.000066
      8.79076      8.72808      0.24193        -0.010932      0.006441     -0.009729
      8.60762      0.57188      4.58330         0.000366     -0.004657     -0.001139
      1.97841     10.54541      9.35929         0.004806     -0.000229      0.007979
      2.44580      3.00344     13.86295        -0.000482     -0.003722     -0.004449
      8.24796      6.29468      4.79834        -0.000928      0.006542     -0.003140
 -----------------------------------------------------------------------------------
    total drift:                                1.028943      0.350482     -0.106224


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1002.87318668 eV

  energy  without entropy=    -1002.87318668  energy(sigma->0) =    -1002.87318668
 
 d Force = 0.3280730E-02[-0.171E-03, 0.673E-02]  d Energy = 0.3507746E-02-0.227E-03
 d Force = 0.1076202E+01[ 0.105E+01, 0.110E+01]  d Ewald  = 0.1312295E+01-0.236E+00


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


    POTLOK:  cpu time      2.3425: real time      2.3481


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


 stress matrix after NEB project (eV)
     -0.02820     -0.03303      0.03920
     -0.02998     -0.01926      0.01874
      0.03780      0.01975     -0.03641
  FORCES: max atom, RMS     0.026699    0.009545
  FORCE total and by dimension    0.099651    0.023027
  Stress total and by dimension    0.090493    0.039201


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


  
 reached required accuracy - stopping structural energy minimisation
 writing wavefunctions
     LOOP+:  cpu time    208.1294: real time    208.6618
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0    55489. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       7003. kBytes
   fftplans  :       1592. kBytes
   grid      :       6477. kBytes
   one-center:        484. kBytes
   wavefun   :       9933. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      696.395
                            User time (sec):      684.455
                          System time (sec):       11.939
                         Elapsed time (sec):      699.022
  
                   Maximum memory used (kb):      367384.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       640030
                          Major page faults:            0
                 Voluntary context switches:        12299
