 vasp.6.4.2 20Jul23 (build Aug 17 2023 11:51:49) complex                        
  
 executed on             LinuxIFC date 2024.09.15  21:11:58
 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  0.394  0.680  0.518-  42 1.82  51 1.91
   2  0.107  0.436  0.546-  94 1.59  59 1.61  41 1.63  77 1.64
   3  0.001  0.233  0.101-  56 1.56  74 1.57  92 1.60  38 1.76
   4  0.672  0.747  0.577-  95 1.61  60 1.63  78 1.66
   5  0.445  0.330  0.439- 103 1.59  79 1.62  71 1.63  48 1.64
   6  0.337  0.887  0.773-  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  0.668  0.116  0.222-  85 1.59  47 1.59 106 1.62  73 1.70
   9  0.988  0.763  0.903-  72 1.60 105 1.61  46 1.63  80 1.63
  10  0.196  0.985  0.893-  57 1.69  46 1.72  98 1.76  82 1.77
  11  0.759  0.743  0.902-  80 1.66  97 1.76  62 1.77  44 1.79
  12  0.999  0.778  0.125- 105 1.70  69 1.71  90 1.73  45 1.84
  13  0.236  0.238  0.109-  74 1.69  54 1.73 108 1.74  67 1.77
  14  0.006  0.226  0.888-  92 1.71  53 1.73  58 1.76  89 1.77
  15  0.891  0.344  0.235-  83 1.70  56 1.71  47 1.74  99 1.81
  16  0.452  0.118  0.201-  85 1.71  64 1.71  96 1.76  49 1.78
  17  0.328  0.434  0.762-  66 1.70  87 1.73  40 1.74 102 1.77
  18  0.666  0.106  0.430- 106 1.71  91 1.73  70 1.75  43 1.77
  19  0.342  0.890  0.552-  93 1.67  86 1.76  61 1.76  51 1.88
  20  0.678  0.567  0.226-  55 1.68  88 1.74  63 1.77 100 1.79
  21  0.555  0.894  0.794-  75 1.67  68 1.76  50 1.77 107 1.77
  22  0.122  0.668  0.771-  72 1.67  39 1.72  76 1.78 101 1.81
  23  0.879  0.544  0.452- 109 1.67  65 1.77  52 1.77  84 1.80
  24  0.110  0.438  0.772-  76 1.49  58 1.52  40 1.52  94 1.58
  25  0.452  0.116  0.432-  96 1.50  61 1.51  43 1.52  79 1.59
  26  0.662  0.548  0.458- 100 1.50  84 1.51  60 1.55  48 1.57
  27  0.110  0.659  0.543- 101 1.50  65 1.52  86 1.52  41 1.61
  28  0.452  0.348  0.212-  88 1.51  67 1.51  49 1.51 103 1.59
  29  0.558  0.667  0.782-  62 1.51  87 1.51  50 1.51  95 1.58
  30  0.892  0.333  0.455-  99 1.50  91 1.51  52 1.53  59 1.58
  31  0.224  0.007  0.118-  90 1.51  98 1.51  64 1.53  54 1.54
  32  0.312  0.426  0.538-  42 1.50 102 1.51  71 1.56  77 1.57
  33  0.567  0.892  0.562- 107 1.49  70 1.49  51 1.58  78 1.58
  34  0.244  0.231  0.889-  82 1.50 108 1.53  53 1.53  66 1.54
  35  0.774  0.787  0.125-  45 1.49  97 1.51  63 1.51  81 1.63
  36  0.784  0.986  0.882-  89 1.50  44 1.51  68 1.51 104 1.62
  37  0.794  0.012  0.099-  73 1.50  38 1.51  81 1.56 104 1.56
  38  0.919  0.084  0.101-  37 1.51   3 1.76
  39  0.264  0.749  0.761-   6 1.63  22 1.72
  40  0.224  0.461  0.804-  24 1.52  17 1.74
  41  0.134  0.559  0.505-  27 1.61   2 1.63
  42  0.397  0.547  0.517-  32 1.50   1 1.82
  43  0.571  0.154  0.461-  25 1.52  18 1.77
  44  0.786  0.878  0.859-  36 1.51  11 1.79
  45  0.895  0.825  0.137-  35 1.49  12 1.84
  46  0.054  0.901  0.895-   9 1.63  10 1.72
  47  0.749  0.246  0.245-   8 1.59  15 1.74
  48  0.562  0.428  0.484-  26 1.57   5 1.64
  49  0.472  0.254  0.173-  28 1.51  16 1.78
  50  0.532  0.757  0.819-  29 1.51  21 1.77
  51  0.445  0.839  0.525-  33 1.58  19 1.88   1 1.91
  52  0.861  0.417  0.503-  30 1.53  23 1.77
  53  0.130  0.224  0.883-  34 1.53  14 1.73
  54  0.214  0.111  0.154-  31 1.54  13 1.73
  55  0.776  0.544  0.174-   7 1.63  20 1.68
  56  0.953  0.271  0.188-   3 1.56  15 1.71
  57  0.270  0.938  0.828-   6 1.58  10 1.69
  58  0.018  0.319  0.796-  24 1.52  14 1.76
  59  0.985  0.334  0.518-  30 1.58   2 1.61
  60  0.632  0.632  0.511-  26 1.55   4 1.63
  61  0.370  0.001  0.473-  25 1.51  19 1.76
  62  0.631  0.647  0.850-  29 1.51  11 1.77
  63  0.696  0.702  0.198-  35 1.51  20 1.77
  64  0.325  0.010  0.165-  31 1.53  16 1.71
  65  0.014  0.650  0.485-  27 1.52  23 1.77
  66  0.329  0.330  0.827-  34 1.54  17 1.70
  67  0.343  0.339  0.183-  28 1.51  13 1.77
  68  0.689  0.992  0.835-  36 1.51  21 1.76
  69  0.984  0.688  0.215-   7 1.60  12 1.71
  70  0.641  0.004  0.516-  33 1.49  18 1.75
  71  0.341  0.344  0.479-  32 1.56   5 1.63
  72  0.042  0.709  0.831-   9 1.60  22 1.67
  73  0.730  0.064  0.145-  37 1.50   8 1.70
  74  0.123  0.256  0.117-   3 1.57  13 1.69
  75  0.453  0.921  0.827-   6 1.62  21 1.67
  76  0.083  0.528  0.807-  24 1.49  22 1.78
  77  0.195  0.399  0.501-  32 1.57   2 1.64
  78  0.606  0.806  0.525-  33 1.58   4 1.66
  79  0.422  0.207  0.476-  25 1.59   5 1.62
  80  0.859  0.713  0.873-   9 1.63  11 1.66
  81  0.758  0.897  0.150-  37 1.56  35 1.63
  82  0.236  0.122  0.850-  34 1.50  10 1.77
  83  0.923  0.468  0.180-   7 1.60  15 1.70
  84  0.767  0.561  0.501-  26 1.51  23 1.80
  85  0.559  0.094  0.168-   8 1.59  16 1.71
  86  0.217  0.768  0.521-  27 1.52  19 1.76
  87  0.455  0.557  0.758-  29 1.51  17 1.73
  88  0.545  0.466  0.189-  28 1.51  20 1.74
  89  0.894  0.090  0.862-  36 1.50  14 1.77
  90  0.121  0.902  0.151-  31 1.51  12 1.73
  91  0.798  0.212  0.461-  30 1.51  18 1.73
  92  0.978  0.265  0.998-   3 1.60  14 1.71
  93  0.369  0.939  0.664-   6 1.64  19 1.67
  94  0.119  0.444  0.660-  24 1.58   2 1.59
  95  0.626  0.710  0.685-  29 1.58   4 1.61
  96  0.440  0.118  0.327-  25 1.50  16 1.76
  97  0.731  0.752  0.024-  35 1.51  11 1.76
  98  0.244  0.013  0.011-  31 1.51  10 1.76
  99  0.941  0.370  0.356-  30 1.50  15 1.81
 100  0.664  0.567  0.353-  26 1.50  20 1.79
 101  0.079  0.640  0.647-  27 1.50  22 1.81
 102  0.301  0.391  0.641-  32 1.51  17 1.77
 103  0.449  0.339  0.325-  28 1.59   5 1.59
 104  0.752  0.982  0.994-  37 1.56  36 1.62
 105  0.992  0.727  0.012-   9 1.61  12 1.70
 106  0.643  0.044  0.319-   8 1.62  18 1.71
 107  0.574  0.898  0.668-  33 1.49  21 1.77
 108  0.286  0.257  0.992-  34 1.53  13 1.74
 109  0.854  0.527  0.335-   7 1.63  23 1.67
 
  LATTYP: Found a triclinic cell.
 ALAT       =    13.7911452222
 B/A-ratio  =     0.9986306502
 C/A-ratio  =     1.0150818259
 COS(alpha) =     0.0028207393
 COS(beta)  =     0.0233181073
 COS(gamma) =     0.5203897105
  
  Lattice vectors:
  
 A1 = (  13.7893233142,   0.1555703048,   0.1613907001)
 A2 = (   7.0340194072,  11.8404867457,   0.0244730121)
 A3 = (   0.1635484187,  -0.0801602940,  13.9979559734)


Analysis of 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 :    2269.7849

  direct lattice vectors                    reciprocal lattice vectors
    13.789323314  0.155570305  0.161390700     0.072057036  0.041650667 -0.000603380
    -6.755303907 11.684916441 -0.136917688    -0.000965115  0.085028299  0.000498197
     0.163548419 -0.080160294 13.997955973    -0.000840228  0.000351469  0.071450831

  length of vectors
    13.791145222 13.497783135 13.999140873     0.083230755  0.085035235  0.071456636

  position of ions in fractional coordinates (direct lattice)
     0.394219224  0.680231049  0.517942556
     0.106527162  0.436028946  0.546267524
     0.000830986  0.232912591  0.101288004
     0.672443043  0.746505157  0.577388404
     0.444554381  0.329585257  0.438606744
     0.337425515  0.887366520  0.772856506
     0.888589392  0.557661421  0.222687265
     0.667801473  0.115639883  0.221672314
     0.988323273  0.762669204  0.903238758
     0.196005971  0.985261036  0.893267364
     0.759193420  0.743167937  0.901934929
     0.999090810  0.777640029  0.125214549
     0.235648660  0.238206005  0.109031065
     0.005886878  0.226398063  0.888058885
     0.890734772  0.343830575  0.235087899
     0.451816210  0.117676296  0.200874388
     0.327763990  0.433696052  0.762236670
     0.665945859  0.106146212  0.429591556
     0.341697467  0.889648823  0.552139377
     0.677713884  0.566689516  0.225533509
     0.555073697  0.894407152  0.793583023
     0.122100491  0.667949612  0.770554515
     0.879223459  0.544069974  0.451916648
     0.109533922  0.438302176  0.771891166
     0.451653377  0.115533646  0.432475830
     0.662164454  0.548244339  0.458112166
     0.109505846  0.658695865  0.543117871
     0.451653436  0.348229496  0.212223716
     0.558470419  0.666830121  0.782403793
     0.891618691  0.333375937  0.454743338
     0.224048397  0.007311399  0.118039552
     0.312426721  0.426047555  0.538111416
     0.567380742  0.892246721  0.561772033
     0.243912815  0.230654750  0.889231393
     0.774252083  0.787256803  0.124772967
     0.783935269  0.986381043  0.881909479
     0.793982625  0.011738477  0.099141936
     0.918964498  0.083702155  0.101031875
     0.264426574  0.749353863  0.761168399
     0.223607235  0.461205498  0.804239169
     0.133724537  0.559214262  0.505382198
     0.396798963  0.546711259  0.516601928
     0.570828440  0.154081673  0.461144101
     0.785804843  0.877915197  0.858778592
     0.894860524  0.825118729  0.136936432
     0.053705340  0.900576076  0.895219095
     0.749431860  0.246250616  0.245460030
     0.561775523  0.428111754  0.483885019
     0.471748939  0.254453720  0.172557007
     0.531892524  0.756931114  0.819413030
     0.444604845  0.839293104  0.524892676
     0.860709831  0.416845013  0.502886215
     0.130087260  0.224080545  0.882981390
     0.214353701  0.110614932  0.154227798
     0.776442246  0.544343990  0.173527828
     0.953260970  0.271240658  0.188221380
     0.269598791  0.937597087  0.827646981
     0.018155047  0.319253034  0.796201744
     0.985499297  0.334236914  0.518268838
     0.632360269  0.632088261  0.511322546
     0.369759756  0.000701446  0.473402166
     0.630613128  0.646720462  0.849768413
     0.696449258  0.702447605  0.197580004
     0.324918655  0.010425146  0.164934105
     0.013857160  0.650225340  0.485202421
     0.329468716  0.329588126  0.827436543
     0.342692944  0.338508472  0.183249236
     0.689180574  0.991593296  0.834713320
     0.983895273  0.687875196  0.215441991
     0.641159680  0.004247948  0.516476425
     0.340507181  0.344268852  0.478587176
     0.041777742  0.708862755  0.830588944
     0.730341247  0.063868744  0.145153056
     0.122778512  0.255612965  0.117017394
     0.452706176  0.920813602  0.826553386
     0.083321885  0.527584290  0.807449996
     0.195490465  0.399470272  0.501441252
     0.606275246  0.805532712  0.525433239
     0.422424879  0.207390719  0.476172121
     0.859458537  0.713189281  0.872525345
     0.757853421  0.896929670  0.149596030
     0.235829060  0.122430240  0.849736843
     0.923416168  0.468106182  0.180463332
     0.767009995  0.561313533  0.501332447
     0.558912303  0.094482601  0.167792657
     0.216652246  0.768313826  0.520525388
     0.454759638  0.557371720  0.757941428
     0.544952833  0.465600062  0.189063878
     0.893685819  0.089994006  0.861617529
     0.120752478  0.902242081  0.150939531
     0.797804655  0.212295031  0.460679645
     0.978440385  0.264827640  0.997862270
     0.368689155  0.938795600  0.664449880
     0.119372305  0.443969994  0.659500326
     0.626088155  0.710054417  0.684994904
     0.440261369  0.117747354  0.326552028
     0.730906077  0.751983925  0.024342727
     0.243995619  0.013409599  0.011195144
     0.941272999  0.370107325  0.356485498
     0.663693982  0.566769918  0.353043361
     0.078679054  0.639590116  0.646992955
     0.301484774  0.390761944  0.641132683
     0.448554388  0.338599735  0.325348996
     0.752317563  0.981786057  0.994244402
     0.991704555  0.727302293  0.011960083
     0.643314200  0.043849766  0.318766061
     0.574105047  0.898147205  0.668024216
     0.286183715  0.257039957  0.991567610
     0.853636271  0.527426159  0.335043321

  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)
     0.072057036  0.041650667 -0.000603380     1.000000000 -0.000000000 -0.000000000
    -0.000965115  0.085028299  0.000498197    -0.000000000  1.000000000  0.000000000
    -0.000840228  0.000351469  0.071450831    -0.000000000  0.000000000  1.000000000

  Length of vectors
     0.083230755  0.085035235  0.071456636

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal 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 =   2716   max aug-charges    IRDMAX=   9827
   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  10.13, 10.35,  9.98 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  20.25, 20.69, 19.95 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.  27.54 26.96 27.96*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=  -0.435E-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.               =      20.82       140.53
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.142259  2.158557 17.752289  1.304756
  Thomas-Fermi vector in A             =   2.278958
 
 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 :     2269.78
      direct lattice vectors                 reciprocal lattice vectors
    13.789323314  0.155570305  0.161390700     0.072057036  0.041650667 -0.000603380
    -6.755303907 11.684916441 -0.136917688    -0.000965115  0.085028299  0.000498197
     0.163548419 -0.080160294 13.997955973    -0.000840228  0.000351469  0.071450831

  length of vectors
    13.791145222 13.497783135 13.999140873     0.083230755  0.085035235  0.071456636


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      600.00
  volume of cell :     2269.73
      direct lattice vectors                 reciprocal lattice vectors
    13.786838566  0.154252503  0.159533410     0.072073750  0.041657689 -0.000595225
    -6.755360149 11.685796616 -0.135833668    -0.000957059  0.085026485  0.000496877
     0.161851395 -0.079990076 13.999803633    -0.000830595  0.000350267  0.071441177

  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) 
   0.39421922  0.68023105  0.51794256
   0.10652716  0.43602895  0.54626752
   0.00083099  0.23291259  0.10128800
   0.67244304  0.74650516  0.57738840
   0.44455438  0.32958526  0.43860674
   0.33742551  0.88736652  0.77285651
   0.88858939  0.55766142  0.22268726
   0.66780147  0.11563988  0.22167231
   0.98832327  0.76266920  0.90323876
   0.19600597  0.98526104  0.89326736
   0.75919342  0.74316794  0.90193493
   0.99909081  0.77764003  0.12521455
   0.23564866  0.23820601  0.10903106
   0.00588688  0.22639806  0.88805888
   0.89073477  0.34383057  0.23508790
   0.45181621  0.11767630  0.20087439
   0.32776399  0.43369605  0.76223667
   0.66594586  0.10614621  0.42959156
   0.34169747  0.88964882  0.55213938
   0.67771388  0.56668952  0.22553351
   0.55507370  0.89440715  0.79358302
   0.12210049  0.66794961  0.77055452
   0.87922346  0.54406997  0.45191665
   0.10953392  0.43830218  0.77189117
   0.45165338  0.11553365  0.43247583
   0.66216445  0.54824434  0.45811217
   0.10950585  0.65869586  0.54311787
   0.45165344  0.34822950  0.21222372
   0.55847042  0.66683012  0.78240379
   0.89161869  0.33337594  0.45474334
   0.22404840  0.00731140  0.11803955
   0.31242672  0.42604755  0.53811142
   0.56738074  0.89224672  0.56177203
   0.24391281  0.23065475  0.88923139
   0.77425208  0.78725680  0.12477297
   0.78393527  0.98638104  0.88190948
   0.79398263  0.01173848  0.09914194
   0.91896450  0.08370215  0.10103187
   0.26442657  0.74935386  0.76116840
   0.22360723  0.46120550  0.80423917
   0.13372454  0.55921426  0.50538220
   0.39679896  0.54671126  0.51660193
   0.57082844  0.15408167  0.46114410
   0.78580484  0.87791520  0.85877859
   0.89486052  0.82511873  0.13693643
   0.05370534  0.90057608  0.89521909
   0.74943186  0.24625062  0.24546003
   0.56177552  0.42811175  0.48388502
   0.47174894  0.25445372  0.17255701
   0.53189252  0.75693111  0.81941303
   0.44460485  0.83929310  0.52489268
   0.86070983  0.41684501  0.50288621
   0.13008726  0.22408054  0.88298139
   0.21435370  0.11061493  0.15422780
   0.77644225  0.54434399  0.17352783
   0.95326097  0.27124066  0.18822138
   0.26959879  0.93759709  0.82764698
   0.01815505  0.31925303  0.79620174
   0.98549930  0.33423691  0.51826884
   0.63236027  0.63208826  0.51132255
   0.36975976  0.00070145  0.47340217
   0.63061313  0.64672046  0.84976841
   0.69644926  0.70244760  0.19758000
   0.32491865  0.01042515  0.16493410
   0.01385716  0.65022534  0.48520242
   0.32946872  0.32958813  0.82743654
   0.34269294  0.33850847  0.18324924
   0.68918057  0.99159330  0.83471332
   0.98389527  0.68787520  0.21544199
   0.64115968  0.00424795  0.51647643
   0.34050718  0.34426885  0.47858718
   0.04177774  0.70886276  0.83058894
   0.73034125  0.06386874  0.14515306
   0.12277851  0.25561296  0.11701739
   0.45270618  0.92081360  0.82655339
   0.08332188  0.52758429  0.80745000
   0.19549047  0.39947027  0.50144125
   0.60627525  0.80553271  0.52543324
   0.42242488  0.20739072  0.47617212
   0.85945854  0.71318928  0.87252534
   0.75785342  0.89692967  0.14959603
   0.23582906  0.12243024  0.84973684
   0.92341617  0.46810618  0.18046333
   0.76701000  0.56131353  0.50133245
   0.55891230  0.09448260  0.16779266
   0.21665225  0.76831383  0.52052539
   0.45475964  0.55737172  0.75794143
   0.54495283  0.46560006  0.18906388
   0.89368582  0.08999401  0.86161753
   0.12075248  0.90224208  0.15093953
   0.79780465  0.21229503  0.46067965
   0.97844039  0.26482764  0.99786227
   0.36868915  0.93879560  0.66444988
   0.11937231  0.44396999  0.65950033
   0.62608816  0.71005442  0.68499490
   0.44026137  0.11774735  0.32655203
   0.73090608  0.75198393  0.02434273
   0.24399562  0.01340960  0.01119514
   0.94127300  0.37010733  0.35648550
   0.66369398  0.56676992  0.35304336
   0.07867905  0.63959012  0.64699296
   0.30148477  0.39076194  0.64113268
   0.44855439  0.33859973  0.32534900
   0.75231756  0.98178606  0.99424440
   0.99170455  0.72730229  0.01196008
   0.64331420  0.04384977  0.31876606
   0.57410505  0.89814720  0.66802422
   0.28618371  0.25703996  0.99156761
   0.85363627  0.52742616  0.33504332
 
 position of ions in cartesian coordinates  (Angst):
   0.92555756  7.96825334  7.22062475
  -1.38722938  5.06774529  7.60412116
  -1.54537110  2.71357416  1.38606927
   4.32409629  8.78117892  8.08857375
   3.97538895  3.88517681  6.16621878
  -1.21516154 10.35934462 10.75137252
   8.52229420  6.63661456  3.18422288
   8.46360203  1.43736313  3.19490309
   8.62397017  8.99307579 12.69857965
  -3.80685555 11.47158101 12.40065111
   5.59594829  8.72966383 12.64601935
   8.54407011  9.23205039  1.80751903
   1.65811346  2.81133724  1.53162893
  -1.30297103  2.57517122 12.40096136
   9.99839799  4.13735870  3.38742989
   5.46815335  1.42922472  2.86863781
   1.71455760  5.05759135 10.66327275
   8.53615185  1.30947484  6.10634786
  -1.20776980 10.40437049  7.66216083
   5.55394160  6.70907297  3.18879504
   1.74188780 10.47381197 11.07566379
  -2.70249650  7.76216274 10.71443995
   8.52244878  6.45796747  6.39331503
  -1.32422416  5.07668950 10.76256499
   5.51826029  1.38559747  6.11085169
   5.50216615  6.47248001  6.44443677
  -2.85085316  7.67030551  7.53002616
   3.91030804  4.12228451  2.99591212
   3.32424995  7.81601794 10.95088494
  10.11713519  3.99772700  6.46373113
   3.05939025  0.11082628  1.68747072
   1.51807962  4.98379923  7.52454922
   1.88827566 10.46906416  7.83306580
   1.95068212  2.66184602 12.45520643
   5.37865976  9.30947876  1.76373421
   4.29086807 11.57704300 12.33639691
  10.88540066  0.25273599  1.51431866
  12.12298868  1.11291752  1.55109175
  -1.29136167  8.73625871 10.59487794
   0.09934120  5.35946630 11.23064542
  -1.85103696  6.51466391  7.01933333
   1.86287792  6.40859455  7.22055627
   6.90588878  1.85226998  6.52610472
   5.04558496 10.31177368 12.02776440
   6.78798905  9.76968027  1.94827896
  -5.19669312 10.45975012 12.41660022
   8.71080507  2.97433107  3.52317397
   4.93361794  5.05105730  6.80545047
   4.81440786  3.03282836  2.45674206
   2.35515198  8.86173911 11.45231276
   0.54696534  9.83416155  7.30426558
   9.13493764  4.96438853  7.12121620
   0.42449331  2.56782011 12.35024891
   2.23377872  1.31351037  2.17832348
   7.05778429  6.46749535  2.47981513
  11.34329395  3.30263564  2.75142440
  -2.48080802 10.93134076 11.50050311
  -1.77608793  3.66944565 11.10441563
  11.41625855  4.01730025  7.36799186
   4.53349789  7.44328723  7.17298350
   5.17142252  0.02777192  6.68624242
   4.46591332  7.58686155 11.90824846
   4.89063084  8.30055032  2.78193912
   4.43695806  0.15914349  2.35975180
  -4.12203483  7.56109056  6.70505120
   2.45200863  3.83613771 11.59046704
   2.46874632  3.99406675  2.57407439
   2.94133574 11.62698997 11.65974098
   8.95567923  8.17355918  3.08035677
   8.89693085  0.10798142  7.33250985
   2.44799507  4.03736189  6.70706042
  -4.07665504  8.22292119 11.53623416
   9.66319836  0.84828484  2.14097161
  -0.01457265  2.99653668  1.62282170
   0.15731760 10.76380087 11.51704481
  -2.28298264  6.11301533 11.24386125
   0.07914807  4.65799358  6.99600836
   3.00444088  9.46478197  7.34254685
   4.50184309  2.45088989  6.70521637
   7.17624145  8.39732149 12.25463175
   4.41571954 10.58645608  2.09354360
   2.56384279  1.39915997 11.91587667
   9.60059907  5.59897176  2.61105654
   6.86669744  6.63803875  7.06456405
   7.09620599  1.17752114  2.42602114
  -2.11757442  8.96966205  7.21606137
   2.62957244  6.52283226 10.60671067
   4.40018198  5.51012088  2.67070928
  11.85630202  1.12153590 12.19279504
  -4.40513858 10.54930946  2.00880034
   9.64241230  2.56783620  6.54826470
  11.86623842  3.16671618 14.08968372
  -1.14920590 10.97384272  9.23190545
  -1.24522869  5.15345733  9.19013476
   3.94872845  8.33941786  9.59235431
   5.32889426  1.41818308  4.62599331
   5.00280148  8.89862529  0.35574996
   3.27577952  0.19375110  0.19425175
  10.53763289  4.44253131  5.09130678
   5.38092754  6.69761015  4.97139864
  -3.12988002  7.43393404  8.98170577
   1.62241157  4.56152936  8.96970168
   3.95112768  4.00021128  4.58025314
   3.90429402 11.50942739 13.90438254
   8.76374277  8.65178758  0.22788806
   8.62678269  0.58690906  4.55989441
   1.95851709 10.53053972  9.32065655
   2.37206606  2.96852775 13.89091382
   8.26293834  6.26887388  4.75547665
 


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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:   75739

 maximum and minimum number of plane-waves per node :      1898     1889

 maximum number of plane-waves:     75739
 maximum index in each direction: 
   IXMAX=   27   IYMAX=   26   IZMAX=   27
   IXMIN=  -27   IYMIN=  -26   IZMIN=  -27


 real space projection operators:
  total allocation   :      44299.86 KBytes
  max/ min on nodes  :       1628.98        925.09


 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    55487. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       7001. kBytes
   fftplans  :       1592. kBytes
   grid      :       6477. kBytes
   one-center:        484. kBytes
   wavefun   :       9933. kBytes
 
     INWAV:  cpu time      2.8166: real time      2.8288
 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          396
 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      0.0031: real time      0.0032


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




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


    POTLOK:  cpu time      0.4983: real time      0.5003
    SETDIJ:  cpu time      1.6758: real time      1.6800
    TRIAL :  cpu time      2.7030: real time      2.7172
    CORREC:  cpu time      0.0005: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      4.8809: real time      4.9227

 eigenvalue-minimisations  :  3070
 total energy-change (2. order) :-0.1002848E+04  (-0.1523000E-02)
 number of electron     771.0000150 magnetization      -1.0000000
 augmentation part      164.0892360 magnetization      -0.0621606

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.48239199
  Ewald energy   TEWEN  =     -5251.41042737
  -Hartree energ DENC   =    -64455.55639433
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.90783597
  PAW double counting   =     84665.75530142   -92099.84002636
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21656.46338950
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.84786657 eV

  energy without entropy =    -1002.84786657  energy(sigma->0) =    -1002.84786657


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




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


    TRIAL :  cpu time      2.6803: real time      2.6866
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.6813: real time      2.6880

 eigenvalue-minimisations  :  3180
 total energy-change (2. order) :-0.1141332E-03  (-0.1141324E-03)
 number of electron     771.0000150 magnetization      -1.0000000
 augmentation part      164.0892360 magnetization      -0.0621606

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.48239199
  Ewald energy   TEWEN  =     -5251.41042737
  -Hartree energ DENC   =    -64455.55639433
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.90783597
  PAW double counting   =     84665.75530142   -92099.84002636
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21656.46350363
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.84798070 eV

  energy without entropy =    -1002.84798070  energy(sigma->0) =    -1002.84798070


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




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


    TRIAL :  cpu time      3.1741: real time      3.1816
    CORREC:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      3.1757: real time      3.1832

 eigenvalue-minimisations  :  3910
 total energy-change (2. order) :-0.1297984E-04  (-0.1298097E-04)
 number of electron     771.0000150 magnetization      -1.0000000
 augmentation part      164.0892360 magnetization      -0.0621606

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.48239199
  Ewald energy   TEWEN  =     -5251.41042737
  -Hartree energ DENC   =    -64455.55639433
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.90783597
  PAW double counting   =     84665.75530142   -92099.84002636
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21656.46351661
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.84799368 eV

  energy without entropy =    -1002.84799368  energy(sigma->0) =    -1002.84799368


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




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


    TRIAL :  cpu time      2.9672: real time      2.9742
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.9684: real time      2.9756

 eigenvalue-minimisations  :  3480
 total energy-change (2. order) :-0.3261259E-05  (-0.3260522E-05)
 number of electron     771.0000150 magnetization      -1.0000000
 augmentation part      164.0892360 magnetization      -0.0621606

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.48239199
  Ewald energy   TEWEN  =     -5251.41042737
  -Hartree energ DENC   =    -64455.55639433
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.90783597
  PAW double counting   =     84665.75530142   -92099.84002636
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21656.46351987
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.84799694 eV

  energy without entropy =    -1002.84799694  energy(sigma->0) =    -1002.84799694


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




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


    TRIAL :  cpu time      2.1732: real time      2.1784
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1368: real time      0.1371
    --------------------------------------------
      LOOP:  cpu time      2.3109: real time      2.3168

 eigenvalue-minimisations  :  2230
 total energy-change (2. order) :-0.8763018E-06  (-0.8766526E-06)
 number of electron     771.0000150 magnetization      -1.0000000
 augmentation part      164.0934965 magnetization      -0.0621715

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.48239199
  Ewald energy   TEWEN  =     -5251.41042737
  -Hartree energ DENC   =    -64455.55639433
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.90783597
  PAW double counting   =     84665.75530142   -92099.84002636
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21656.46352075
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.84799782 eV

  energy without entropy =    -1002.84799782  energy(sigma->0) =    -1002.84799782


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




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


    POTLOK:  cpu time      0.4193: real time      0.4203
    SETDIJ:  cpu time      1.6817: real time      1.6856
    TRIAL :  cpu time      1.7628: real time      1.7681
    CORREC:  cpu time      3.0199: real time      3.0276
    CHARGE:  cpu time      0.1462: real time      0.1465
    --------------------------------------------
      LOOP:  cpu time      7.0307: real time      7.0495

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2801495E-04  (-0.6745751E-08)
 number of electron     771.0000150 magnetization      -1.0000000
 augmentation part      164.0934903 magnetization      -0.0621715

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.48239199
  Ewald energy   TEWEN  =     -5251.41042737
  -Hartree energ DENC   =    -64455.55920744
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.90979470
  PAW double counting   =     84666.21856193   -92100.48804450
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21656.27793675
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.84802583 eV

  energy without entropy =    -1002.84802583  energy(sigma->0) =    -1002.84802583


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




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


    POTLOK:  cpu time      0.4588: real time      0.4599
    SETDIJ:  cpu time      1.7893: real time      1.7935
    TRIAL :  cpu time      1.8378: real time      1.8424
    CORREC:  cpu time      3.0915: real time      3.0991
    EDDIAG:  cpu time      0.4836: real time      0.4851
    CHARGE:  cpu time      0.1362: real time      0.1366
    --------------------------------------------
      LOOP:  cpu time      7.7981: real time      7.8177

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6110349E-07  (-0.5059219E-08)
 number of electron     771.0000150 magnetization      -1.0000000
 augmentation part      164.0934852 magnetization      -0.0621715

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.48239199
  Ewald energy   TEWEN  =     -5251.41042737
  -Hartree energ DENC   =    -64455.55976585
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.90981325
  PAW double counting   =     84666.21939923   -92100.48873224
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21656.27754638
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.84802577 eV

  energy without entropy =    -1002.84802577  energy(sigma->0) =    -1002.84802577


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


  average scaling for gradient   0.8761


 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 -88.2310       2 -54.5461       3 -51.8590       4 -54.6130       5 -54.8808
       6 -50.8437       7 -50.6104       8 -52.1843       9 -50.3194      10-103.7021
      11-105.2078      12-103.8565      13-104.8071      14-105.4327      15-103.9952
      16-105.1735      17-106.0252      18-105.7567      19-106.0133      20-105.3867
      21-105.5170      22-104.3211      23-105.5291      24 -85.2180      25 -85.5404
      26 -86.2234      27 -85.4536      28 -85.2537      29 -85.5913      30 -85.1771
      31 -83.7420      32 -86.0613      33 -86.1209      34 -84.2784      35 -85.2941
      36 -85.6364      37 -86.3577      38-126.0926      39-122.9870      40-125.4142
      41-126.6107      42-125.7936      43-125.5558      44-125.4943      45-124.9797
      46-122.3553      47-123.5211      48-127.0807      49-125.2434      50-125.5413
      51-126.8613      52-125.3026      53-124.7639      54-124.2157      55-123.0717
      56-123.3607      57-122.6342      58-125.3137      59-126.4193      60-127.0517
      61-125.7120      62-125.4064      63-125.3092      64-124.1916      65-125.4460
      66-124.8341      67-125.0910      68-125.5521      69-122.5218      70-125.9997
      71-127.0570      72-122.5586      73-126.3792      74-123.6600      75-123.1892
      76-124.9281      77-126.9100      78-127.0739      79-126.6802      80-122.8279
      81-127.0239      82-124.1611      83-122.5898      84-125.9588      85-123.7024
      86-125.7480      87-125.8153      88-125.2624      89-125.6506      90-123.9509
      91-125.5031      92-123.7351      93-123.3653      94-126.5677      95-126.8070
      96-125.4122      97-125.4029      98-123.9395      99-124.9015     100-125.9639
     101-125.1351     102-126.0280     103-126.6479     104-127.1894     105-122.3231
     106-123.9938     107-125.9817     108-124.5403     109-123.2316
 
 
 
 E-fermi :  -0.7454     XC(G=0):  -6.7364     alpha+bet : -6.1957

 Fermi energy:        -0.7454046678

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.8368      1.00000
      2    -140.4943      1.00000
      3    -140.4676      1.00000
      4    -138.1189      1.00000
      5    -137.7845      1.00000
      6    -136.7774      1.00000
      7    -136.5363      1.00000
      8    -136.2531      1.00000
      9    -115.5562      1.00000
     10    -106.8504      1.00000
     11    -106.8385      1.00000
     12    -106.5800      1.00000
     13    -106.3529      1.00000
     14    -106.3379      1.00000
     15    -106.2586      1.00000
     16    -106.2124      1.00000
     17    -106.0285      1.00000
     18    -105.9957      1.00000
     19    -105.6307      1.00000
     20    -105.1440      1.00000
     21    -104.8190      1.00000
     22    -104.6827      1.00000
     23    -104.5228      1.00000
     24     -95.0689      1.00000
     25     -95.0647      1.00000
     26     -95.0384      1.00000
     27     -94.7308      1.00000
     28     -94.7043      1.00000
     29     -94.7019      1.00000
     30     -94.6851      1.00000
     31     -94.6788      1.00000
     32     -94.6018      1.00000
     33     -92.4085      1.00000
     34     -92.3059      1.00000
     35     -92.2878      1.00000
     36     -92.0803      1.00000
     37     -91.9629      1.00000
     38     -91.9498      1.00000
     39     -91.0054      1.00000
     40     -90.9918      1.00000
     41     -90.9776      1.00000
     42     -90.7812      1.00000
     43     -90.7514      1.00000
     44     -90.7207      1.00000
     45     -90.4794      1.00000
     46     -90.4655      1.00000
     47     -90.4581      1.00000
     48     -71.5669      1.00000
     49     -71.4309      1.00000
     50     -71.3937      1.00000
     51     -66.6148      1.00000
     52     -66.6051      1.00000
     53     -66.5787      1.00000
     54     -66.5678      1.00000
     55     -66.5516      1.00000
     56     -66.5135      1.00000
     57     -66.3425      1.00000
     58     -66.3192      1.00000
     59     -66.2631      1.00000
     60     -66.1121      1.00000
     61     -66.1105      1.00000
     62     -66.0909      1.00000
     63     -66.0840      1.00000
     64     -66.0375      1.00000
     65     -66.0062      1.00000
     66     -66.0020      1.00000
     67     -66.0012      1.00000
     68     -65.9841      1.00000
     69     -65.9512      1.00000
     70     -65.9458      1.00000
     71     -65.8882      1.00000
     72     -65.7962      1.00000
     73     -65.7747      1.00000
     74     -65.7707      1.00000
     75     -65.7241      1.00000
     76     -65.6986      1.00000
     77     -65.6778      1.00000
     78     -65.3808      1.00000
     79     -65.3644      1.00000
     80     -65.3313      1.00000
     81     -64.9239      1.00000
     82     -64.8827      1.00000
     83     -64.8090      1.00000
     84     -64.5907      1.00000
     85     -64.5473      1.00000
     86     -64.5014      1.00000
     87     -64.4593      1.00000
     88     -64.4156      1.00000
     89     -64.3541      1.00000
     90     -64.2903      1.00000
     91     -64.2558      1.00000
     92     -64.2094      1.00000
     93     -25.9933      1.00000
     94     -25.6983      1.00000
     95     -25.5400      1.00000
     96     -25.4529      1.00000
     97     -25.0194      1.00000
     98     -24.9467      1.00000
     99     -24.9258      1.00000
    100     -24.8792      1.00000
    101     -24.6395      1.00000
    102     -24.6333      1.00000
    103     -24.6012      1.00000
    104     -24.2403      1.00000
    105     -23.9452      1.00000
    106     -23.7146      1.00000
    107     -23.6120      1.00000
    108     -23.4634      1.00000
    109     -23.2303      1.00000
    110     -23.1968      1.00000
    111     -23.1595      1.00000
    112     -23.1055      1.00000
    113     -23.0776      1.00000
    114     -23.0233      1.00000
    115     -22.9943      1.00000
    116     -22.9658      1.00000
    117     -22.9266      1.00000
    118     -22.8636      1.00000
    119     -22.7477      1.00000
    120     -22.7039      1.00000
    121     -22.6701      1.00000
    122     -22.6560      1.00000
    123     -22.6202      1.00000
    124     -22.4881      1.00000
    125     -22.3614      1.00000
    126     -22.2768      1.00000
    127     -22.2579      1.00000
    128     -22.2439      1.00000
    129     -22.1998      1.00000
    130     -22.1549      1.00000
    131     -22.0681      1.00000
    132     -22.0423      1.00000
    133     -21.9914      1.00000
    134     -21.9825      1.00000
    135     -21.9368      1.00000
    136     -21.8905      1.00000
    137     -21.8221      1.00000
    138     -21.7662      1.00000
    139     -21.7636      1.00000
    140     -21.7139      1.00000
    141     -21.3198      1.00000
    142     -21.1786      1.00000
    143     -21.0082      1.00000
    144     -20.9327      1.00000
    145     -20.7786      1.00000
    146     -20.7015      1.00000
    147     -20.6613      1.00000
    148     -20.5955      1.00000
    149     -20.4469      1.00000
    150     -20.3492      1.00000
    151     -20.0404      1.00000
    152     -19.9102      1.00000
    153     -19.9000      1.00000
    154     -19.8381      1.00000
    155     -19.6030      1.00000
    156     -19.4158      1.00000
    157     -19.2602      1.00000
    158     -19.2047      1.00000
    159     -18.9728      1.00000
    160     -18.9190      1.00000
    161     -18.8465      1.00000
    162     -18.8057      1.00000
    163     -18.5864      1.00000
    164     -18.4127      1.00000
    165     -14.4633      1.00000
    166     -14.3305      1.00000
    167     -13.8259      1.00000
    168     -13.4473      1.00000
    169     -12.8703      1.00000
    170     -12.8162      1.00000
    171     -12.6819      1.00000
    172     -12.5191      1.00000
    173     -12.3427      1.00000
    174     -12.1944      1.00000
    175     -12.0585      1.00000
    176     -11.6249      1.00000
    177     -11.3937      1.00000
    178     -11.1882      1.00000
    179     -10.9164      1.00000
    180     -10.8296      1.00000
    181     -10.7967      1.00000
    182     -10.6031      1.00000
    183     -10.5405      1.00000
    184     -10.4902      1.00000
    185     -10.3802      1.00000
    186     -10.2839      1.00000
    187     -10.2584      1.00000
    188     -10.0515      1.00000
    189     -10.0017      1.00000
    190      -9.9984      1.00000
    191      -9.8455      1.00000
    192      -9.8341      1.00000
    193      -9.7531      1.00000
    194      -9.5894      1.00000
    195      -9.4993      1.00000
    196      -9.4556      1.00000
    197      -9.3152      1.00000
    198      -9.2822      1.00000
    199      -9.2290      1.00000
    200      -9.1748      1.00000
    201      -9.1176      1.00000
    202      -9.0842      1.00000
    203      -9.0112      1.00000
    204      -8.9341      1.00000
    205      -8.8589      1.00000
    206      -8.8401      1.00000
    207      -8.7493      1.00000
    208      -8.7206      1.00000
    209      -8.6688      1.00000
    210      -8.5571      1.00000
    211      -8.5330      1.00000
    212      -8.4662      1.00000
    213      -8.3145      1.00000
    214      -8.2857      1.00000
    215      -8.0725      1.00000
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    221      -7.7317      1.00000
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    224      -7.6093      1.00000
    225      -7.5352      1.00000
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    230      -7.3085      1.00000
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    386       0.6948      0.00000
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    389       4.1707      0.00000
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    391       4.5068      0.00000
    392       4.6093      0.00000
    393       4.7237      0.00000
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    411       6.0227      0.00000
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    414       6.1576      0.00000
    415       6.1887      0.00000
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    417       6.2545      0.00000
    418       6.3923      0.00000
    419       6.4130      0.00000
    420       6.4289      0.00000
    421       6.4682      0.00000
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    450       7.5806      0.00000
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    519       9.7875      0.00000
    520       9.8127      0.00000
 Fermi energy:        -0.7454046678

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.8368      1.00000
      2    -140.5600      1.00000
      3    -140.4943      1.00000
      4    -138.1190      1.00000
      5    -137.7845      1.00000
      6    -136.7774      1.00000
      7    -136.5363      1.00000
      8    -136.2531      1.00000
      9    -115.5767      1.00000
     10    -106.8505      1.00000
     11    -106.8386      1.00000
     12    -106.5800      1.00000
     13    -106.3529      1.00000
     14    -106.3379      1.00000
     15    -106.2586      1.00000
     16    -106.2124      1.00000
     17    -106.0285      1.00000
     18    -105.9957      1.00000
     19    -105.6307      1.00000
     20    -105.1440      1.00000
     21    -104.8190      1.00000
     22    -104.6827      1.00000
     23    -104.5228      1.00000
     24     -95.0689      1.00000
     25     -95.0647      1.00000
     26     -95.0385      1.00000
     27     -94.8183      1.00000
     28     -94.7850      1.00000
     29     -94.7802      1.00000
     30     -94.7308      1.00000
     31     -94.7044      1.00000
     32     -94.7019      1.00000
     33     -92.4085      1.00000
     34     -92.3059      1.00000
     35     -92.2878      1.00000
     36     -92.0803      1.00000
     37     -91.9629      1.00000
     38     -91.9498      1.00000
     39     -91.0054      1.00000
     40     -90.9918      1.00000
     41     -90.9776      1.00000
     42     -90.7812      1.00000
     43     -90.7514      1.00000
     44     -90.7207      1.00000
     45     -90.4794      1.00000
     46     -90.4655      1.00000
     47     -90.4581      1.00000
     48     -71.5971      1.00000
     49     -71.4395      1.00000
     50     -71.4147      1.00000
     51     -66.6152      1.00000
     52     -66.6053      1.00000
     53     -66.5788      1.00000
     54     -66.5680      1.00000
     55     -66.5517      1.00000
     56     -66.5137      1.00000
     57     -66.3425      1.00000
     58     -66.3192      1.00000
     59     -66.2631      1.00000
     60     -66.1121      1.00000
     61     -66.1106      1.00000
     62     -66.0909      1.00000
     63     -66.0840      1.00000
     64     -66.0375      1.00000
     65     -66.0062      1.00000
     66     -66.0020      1.00000
     67     -66.0012      1.00000
     68     -65.9841      1.00000
     69     -65.9512      1.00000
     70     -65.9458      1.00000
     71     -65.8882      1.00000
     72     -65.7962      1.00000
     73     -65.7747      1.00000
     74     -65.7707      1.00000
     75     -65.7241      1.00000
     76     -65.6987      1.00000
     77     -65.6778      1.00000
     78     -65.3808      1.00000
     79     -65.3644      1.00000
     80     -65.3313      1.00000
     81     -64.9239      1.00000
     82     -64.8827      1.00000
     83     -64.8090      1.00000
     84     -64.5907      1.00000
     85     -64.5473      1.00000
     86     -64.5014      1.00000
     87     -64.4593      1.00000
     88     -64.4156      1.00000
     89     -64.3541      1.00000
     90     -64.2903      1.00000
     91     -64.2558      1.00000
     92     -64.2094      1.00000
     93     -25.9933      1.00000
     94     -25.7237      1.00000
     95     -25.5673      1.00000
     96     -25.4853      1.00000
     97     -25.0254      1.00000
     98     -24.9634      1.00000
     99     -24.9359      1.00000
    100     -24.8878      1.00000
    101     -24.6396      1.00000
    102     -24.6345      1.00000
    103     -24.6013      1.00000
    104     -24.2406      1.00000
    105     -23.9723      1.00000
    106     -23.7528      1.00000
    107     -23.6134      1.00000
    108     -23.5088      1.00000
    109     -23.2314      1.00000
    110     -23.2258      1.00000
    111     -23.1601      1.00000
    112     -23.1059      1.00000
    113     -23.0879      1.00000
    114     -23.0314      1.00000
    115     -23.0070      1.00000
    116     -22.9885      1.00000
    117     -22.9530      1.00000
    118     -22.8788      1.00000
    119     -22.7483      1.00000
    120     -22.7041      1.00000
    121     -22.6702      1.00000
    122     -22.6560      1.00000
    123     -22.6204      1.00000
    124     -22.4897      1.00000
    125     -22.3656      1.00000
    126     -22.2774      1.00000
    127     -22.2581      1.00000
    128     -22.2461      1.00000
    129     -22.1999      1.00000
    130     -22.1549      1.00000
    131     -22.0690      1.00000
    132     -22.0423      1.00000
    133     -21.9917      1.00000
    134     -21.9826      1.00000
    135     -21.9368      1.00000
    136     -21.8906      1.00000
    137     -21.8221      1.00000
    138     -21.7662      1.00000
    139     -21.7636      1.00000
    140     -21.7139      1.00000
    141     -21.3199      1.00000
    142     -21.1786      1.00000
    143     -21.0083      1.00000
    144     -20.9327      1.00000
    145     -20.7786      1.00000
    146     -20.7015      1.00000
    147     -20.6613      1.00000
    148     -20.5955      1.00000
    149     -20.4471      1.00000
    150     -20.3493      1.00000
    151     -20.0404      1.00000
    152     -19.9102      1.00000
    153     -19.9000      1.00000
    154     -19.8381      1.00000
    155     -19.6030      1.00000
    156     -19.4161      1.00000
    157     -19.2603      1.00000
    158     -19.2048      1.00000
    159     -18.9729      1.00000
    160     -18.9191      1.00000
    161     -18.8465      1.00000
    162     -18.8057      1.00000
    163     -18.5863      1.00000
    164     -18.4127      1.00000
    165     -14.4670      1.00000
    166     -14.3699      1.00000
    167     -13.9022      1.00000
    168     -13.4691      1.00000
    169     -12.8988      1.00000
    170     -12.8401      1.00000
    171     -12.7249      1.00000
    172     -12.5270      1.00000
    173     -12.3513      1.00000
    174     -12.1956      1.00000
    175     -12.0619      1.00000
    176     -11.6341      1.00000
    177     -11.4191      1.00000
    178     -11.1993      1.00000
    179     -10.9266      1.00000
    180     -10.8322      1.00000
    181     -10.8115      1.00000
    182     -10.6220      1.00000
    183     -10.5601      1.00000
    184     -10.4986      1.00000
    185     -10.3868      1.00000
    186     -10.2956      1.00000
    187     -10.2710      1.00000
    188     -10.0602      1.00000
    189     -10.0151      1.00000
    190      -9.9992      1.00000
    191      -9.8520      1.00000
    192      -9.8470      1.00000
    193      -9.7579      1.00000
    194      -9.5957      1.00000
    195      -9.5055      1.00000
    196      -9.4570      1.00000
    197      -9.3258      1.00000
    198      -9.2865      1.00000
    199      -9.2307      1.00000
    200      -9.1768      1.00000
    201      -9.1247      1.00000
    202      -9.0872      1.00000
    203      -9.0126      1.00000
    204      -8.9350      1.00000
    205      -8.8630      1.00000
    206      -8.8420      1.00000
    207      -8.7511      1.00000
    208      -8.7246      1.00000
    209      -8.6729      1.00000
    210      -8.5586      1.00000
    211      -8.5344      1.00000
    212      -8.4667      1.00000
    213      -8.3152      1.00000
    214      -8.2866      1.00000
    215      -8.0804      1.00000
    216      -7.9709      1.00000
    217      -7.9454      1.00000
    218      -7.8737      1.00000
    219      -7.8254      1.00000
    220      -7.8008      1.00000
    221      -7.7637      1.00000
    222      -7.7356      1.00000
    223      -7.6651      1.00000
    224      -7.6194      1.00000
    225      -7.5505      1.00000
    226      -7.5253      1.00000
    227      -7.4978      1.00000
    228      -7.3848      1.00000
    229      -7.3753      1.00000
    230      -7.3378      1.00000
    231      -7.3005      1.00000
    232      -7.2214      1.00000
    233      -7.1450      1.00000
    234      -7.0837      1.00000
    235      -6.9915      1.00000
    236      -6.9534      1.00000
    237      -6.9274      1.00000
    238      -6.8852      1.00000
    239      -6.8326      1.00000
    240      -6.7974      1.00000
    241      -6.7439      1.00000
    242      -6.6810      1.00000
    243      -6.6467      1.00000
    244      -6.5697      1.00000
    245      -6.4732      1.00000
    246      -6.4574      1.00000
    247      -6.4534      1.00000
    248      -6.4136      1.00000
    249      -6.3408      1.00000
    250      -6.2973      1.00000
    251      -6.2244      1.00000
    252      -6.2203      1.00000
    253      -6.1907      1.00000
    254      -6.1752      1.00000
    255      -6.1624      1.00000
    256      -6.1228      1.00000
    257      -6.0914      1.00000
    258      -6.0567      1.00000
    259      -6.0171      1.00000
    260      -5.9714      1.00000
    261      -5.9549      1.00000
    262      -5.9086      1.00000
    263      -5.8708      1.00000
    264      -5.8601      1.00000
    265      -5.8302      1.00000
    266      -5.8090      1.00000
    267      -5.8029      1.00000
    268      -5.7724      1.00000
    269      -5.7309      1.00000
    270      -5.7180      1.00000
    271      -5.6923      1.00000
    272      -5.6697      1.00000
    273      -5.6330      1.00000
    274      -5.6101      1.00000
    275      -5.5619      1.00000
    276      -5.5465      1.00000
    277      -5.5384      1.00000
    278      -5.4944      1.00000
    279      -5.4498      1.00000
    280      -5.4427      1.00000
    281      -5.4374      1.00000
    282      -5.4186      1.00000
    283      -5.3938      1.00000
    284      -5.3701      1.00000
    285      -5.3365      1.00000
    286      -5.3151      1.00000
    287      -5.2981      1.00000
    288      -5.2746      1.00000
    289      -5.2473      1.00000
    290      -5.2366      1.00000
    291      -5.1964      1.00000
    292      -5.1607      1.00000
    293      -5.1056      1.00000
    294      -5.0694      1.00000
    295      -5.0188      1.00000
    296      -4.9849      1.00000
    297      -4.9527      1.00000
    298      -4.8868      1.00000
    299      -4.8599      1.00000
    300      -4.8371      1.00000
    301      -4.7869      1.00000
    302      -4.7426      1.00000
    303      -4.7315      1.00000
    304      -4.6688      1.00000
    305      -4.6257      1.00000
    306      -4.6153      1.00000
    307      -4.5844      1.00000
    308      -4.5431      1.00000
    309      -4.5199      1.00000
    310      -4.4938      1.00000
    311      -4.4550      1.00000
    312      -4.4164      1.00000
    313      -4.3901      1.00000
    314      -4.3835      1.00000
    315      -4.3268      1.00000
    316      -4.3163      1.00000
    317      -4.2764      1.00000
    318      -4.2394      1.00000
    319      -4.2158      1.00000
    320      -4.1947      1.00000
    321      -4.1620      1.00000
    322      -4.1366      1.00000
    323      -4.1038      1.00000
    324      -4.0699      1.00000
    325      -4.0075      1.00000
    326      -3.9811      1.00000
    327      -3.9642      1.00000
    328      -3.9166      1.00000
    329      -3.9043      1.00000
    330      -3.8883      1.00000
    331      -3.8870      1.00000
    332      -3.8308      1.00000
    333      -3.8221      1.00000
    334      -3.7963      1.00000
    335      -3.7586      1.00000
    336      -3.7285      1.00000
    337      -3.7272      1.00000
    338      -3.7153      1.00000
    339      -3.6678      1.00000
    340      -3.6070      1.00000
    341      -3.5711      1.00000
    342      -3.5682      1.00000
    343      -3.5045      1.00000
    344      -3.4883      1.00000
    345      -3.4480      1.00000
    346      -3.3896      1.00000
    347      -3.3363      1.00000
    348      -3.2928      1.00000
    349      -3.2147      1.00000
    350      -3.1795      1.00000
    351      -3.0955      1.00000
    352      -3.0458      1.00000
    353      -2.9898      1.00000
    354      -2.9853      1.00000
    355      -2.9567      1.00000
    356      -2.9392      1.00000
    357      -2.8810      1.00000
    358      -2.8537      1.00000
    359      -2.7932      1.00000
    360      -2.7411      1.00000
    361      -2.7321      1.00000
    362      -2.6661      1.00000
    363      -2.5685      1.00000
    364      -2.5066      1.00000
    365      -2.4586      1.00000
    366      -2.4422      1.00000
    367      -2.3777      1.00000
    368      -2.3586      1.00000
    369      -2.3251      1.00000
    370      -2.3207      1.00000
    371      -2.2458      1.00000
    372      -2.1575      1.00000
    373      -1.9965      1.00000
    374      -1.9460      1.00000
    375      -1.9047      1.00000
    376      -1.8540      1.00000
    377      -1.7972      1.00000
    378      -1.7766      1.00000
    379      -1.7379      1.00000
    380      -1.7001      1.00000
    381      -1.6388      1.00000
    382      -1.5011      1.00000
    383      -1.4488      1.00000
    384      -1.4290      1.00000
    385      -1.2780      1.00000
    386      -1.0507      1.00000
    387       2.7232      0.00000
    388       3.7489      0.00000
    389       3.9581      0.00000
    390       4.0872      0.00000
    391       4.3493      0.00000
    392       4.5182      0.00000
    393       4.5871      0.00000
    394       4.6708      0.00000
    395       4.9338      0.00000
    396       4.9994      0.00000
    397       5.1258      0.00000
    398       5.2299      0.00000
    399       5.2782      0.00000
    400       5.3361      0.00000
    401       5.5482      0.00000
    402       5.6080      0.00000
    403       5.7093      0.00000
    404       5.7367      0.00000
    405       5.7989      0.00000
    406       5.8446      0.00000
    407       5.8890      0.00000
    408       5.9249      0.00000
    409       5.9592      0.00000
    410       5.9815      0.00000
    411       5.9916      0.00000
    412       6.0562      0.00000
    413       6.0969      0.00000
    414       6.1410      0.00000
    415       6.1790      0.00000
    416       6.2079      0.00000
    417       6.2238      0.00000
    418       6.3595      0.00000
    419       6.4058      0.00000
    420       6.4192      0.00000
    421       6.4558      0.00000
    422       6.5082      0.00000
    423       6.5338      0.00000
    424       6.5880      0.00000
    425       6.6402      0.00000
    426       6.6608      0.00000
    427       6.7075      0.00000
    428       6.8024      0.00000
    429       6.8713      0.00000
    430       6.8942      0.00000
    431       6.9110      0.00000
    432       6.9545      0.00000
    433       6.9935      0.00000
    434       7.0335      0.00000
    435       7.0526      0.00000
    436       7.1187      0.00000
    437       7.1533      0.00000
    438       7.1706      0.00000
    439       7.1975      0.00000
    440       7.2230      0.00000
    441       7.3118      0.00000
    442       7.3299      0.00000
    443       7.3576      0.00000
    444       7.3709      0.00000
    445       7.3919      0.00000
    446       7.4113      0.00000
    447       7.4401      0.00000
    448       7.4685      0.00000
    449       7.5087      0.00000
    450       7.5340      0.00000
    451       7.5766      0.00000
    452       7.6401      0.00000
    453       7.6526      0.00000
    454       7.6799      0.00000
    455       7.7006      0.00000
    456       7.7039      0.00000
    457       7.7439      0.00000
    458       7.7708      0.00000
    459       7.7968      0.00000
    460       7.8114      0.00000
    461       7.8384      0.00000
    462       7.9103      0.00000
    463       7.9348      0.00000
    464       7.9498      0.00000
    465       8.0011      0.00000
    466       8.0268      0.00000
    467       8.0488      0.00000
    468       8.1080      0.00000
    469       8.1324      0.00000
    470       8.1471      0.00000
    471       8.2094      0.00000
    472       8.2275      0.00000
    473       8.2559      0.00000
    474       8.2665      0.00000
    475       8.3222      0.00000
    476       8.3361      0.00000
    477       8.3827      0.00000
    478       8.4374      0.00000
    479       8.4469      0.00000
    480       8.4732      0.00000
    481       8.5054      0.00000
    482       8.5349      0.00000
    483       8.5511      0.00000
    484       8.5974      0.00000
    485       8.6429      0.00000
    486       8.6516      0.00000
    487       8.6725      0.00000
    488       8.6882      0.00000
    489       8.7223      0.00000
    490       8.7630      0.00000
    491       8.8002      0.00000
    492       8.8277      0.00000
    493       8.8689      0.00000
    494       8.9234      0.00000
    495       8.9805      0.00000
    496       9.0028      0.00000
    497       9.0070      0.00000
    498       9.0659      0.00000
    499       9.1101      0.00000
    500       9.1243      0.00000
    501       9.1427      0.00000
    502       9.1516      0.00000
    503       9.2221      0.00000
    504       9.2350      0.00000
    505       9.2789      0.00000
    506       9.2846      0.00000
    507       9.3269      0.00000
    508       9.3386      0.00000
    509       9.4220      0.00000
    510       9.4515      0.00000
    511       9.4983      0.00000
    512       9.5427      0.00000
    513       9.5567      0.00000
    514       9.5784      0.00000
    515       9.6173      0.00000
    516       9.6526      0.00000
    517       9.7340      0.00000
    518       9.7416      0.00000
    519       9.7596      0.00000
    520       9.8096      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
-79.932  16.359 -16.509  -0.031   0.006   0.103  -0.027   0.005
 16.359   3.734  -6.547   0.005  -0.002  -0.012   0.005  -0.002
-16.509  -6.547  15.593  -0.000   0.003   0.029   0.002  -0.000
 -0.031   0.005  -0.000 -74.296  -0.002   0.000 -64.750  -0.001
  0.006  -0.002   0.003  -0.002 -74.324  -0.001  -0.001 -64.794
  0.103  -0.012   0.029   0.000  -0.001 -74.282  -0.008  -0.001
 -0.027   0.005   0.002 -64.750  -0.001  -0.008 -56.484  -0.000
  0.005  -0.002  -0.000  -0.001 -64.794  -0.001  -0.000 -56.538
  0.090  -0.011   0.014  -0.008  -0.001 -64.755  -0.013  -0.001
 -0.019  -0.001  -0.002   7.843  -0.004   0.072   4.361  -0.005
  0.009   0.001  -0.013  -0.004   8.016   0.001  -0.005   4.558
  0.048  -0.019  -0.004   0.072   0.001   8.001   0.080   0.001
 -0.009  -0.036   0.026   0.073  -0.002  -0.033   0.064  -0.003
 -0.001   0.002  -0.000   0.007  -0.031  -0.002   0.006  -0.028
 -0.029  -0.028   0.016   0.015   0.006  -0.044   0.013   0.005
 -0.001  -0.000   0.001  -0.002   0.071   0.005  -0.003   0.062
 -0.002  -0.039   0.025   0.025  -0.001   0.073   0.021  -0.001
 -0.067   0.015   0.131  -0.049  -0.000   0.019  -0.045   0.000
  0.006  -0.001  -0.010  -0.004   0.021  -0.000  -0.004   0.019
 -0.044   0.010   0.128  -0.013  -0.007   0.028  -0.012  -0.007
  0.000   0.000   0.000  -0.000  -0.052  -0.006   0.000  -0.047
 -0.081   0.016   0.150  -0.025  -0.001  -0.052  -0.021  -0.001
  0.129   0.054  -0.056   0.027   0.003  -0.002   0.021   0.003
 -0.009  -0.004   0.003   0.003  -0.006   0.003   0.002  -0.004
  0.102   0.052  -0.054   0.007   0.008  -0.015   0.007   0.008
  0.001   0.000  -0.000   0.003   0.033   0.007   0.003   0.026
  0.145   0.061  -0.059   0.016   0.002   0.031   0.015   0.002
 -0.005   0.000   0.014  -0.028  -0.000  -0.017  -0.020  -0.000
 -0.002  -0.001   0.004  -0.001  -0.016   0.001  -0.001  -0.011
 -0.002  -0.001   0.004  -0.037   0.001   0.011  -0.027   0.000
 -0.001  -0.000   0.002  -0.001  -0.021   0.000  -0.001  -0.015
 -0.002   0.000   0.006   0.011  -0.000  -0.015   0.008  -0.000
 -0.001  -0.000   0.003  -0.001  -0.017  -0.000  -0.001  -0.011
 -0.001   0.001   0.006   0.037   0.000  -0.029   0.027   0.000
  0.007   0.005   0.001   0.032   0.001   0.009   0.040   0.001
  0.005   0.003  -0.001   0.001   0.013  -0.000   0.001   0.020
  0.003   0.003   0.005   0.060   0.000  -0.019   0.065  -0.000
  0.002   0.001  -0.001   0.001   0.027  -0.001   0.002   0.033
  0.003   0.002  -0.001  -0.019   0.001   0.024  -0.020   0.001
  0.003   0.002  -0.001   0.002   0.012   0.000   0.002   0.019
  0.002  -0.000  -0.005  -0.062  -0.000   0.034  -0.065  -0.000
 pseudopotential strength for first ion, spin component:           2
-79.931  16.363 -16.513  -0.031   0.006   0.102  -0.028   0.005
 16.363   3.734  -6.545   0.005  -0.002  -0.012   0.005  -0.002
-16.513  -6.545  15.598  -0.001   0.003   0.028   0.001  -0.001
 -0.031   0.005  -0.001 -74.318  -0.002   0.003 -64.768  -0.001
  0.006  -0.002   0.003  -0.002 -74.329  -0.001  -0.001 -64.799
  0.102  -0.012   0.028   0.003  -0.001 -74.299  -0.005  -0.001
 -0.028   0.005   0.001 -64.768  -0.001  -0.005 -56.499  -0.001
  0.005  -0.002  -0.001  -0.001 -64.799  -0.001  -0.001 -56.541
  0.089  -0.010   0.013  -0.005  -0.001 -64.770  -0.011  -0.001
 -0.020  -0.001  -0.002   7.831  -0.004   0.072   4.351  -0.005
  0.009   0.001  -0.013  -0.004   8.009   0.001  -0.005   4.553
  0.047  -0.019  -0.003   0.072   0.001   7.989   0.080   0.001
 -0.005  -0.036   0.026   0.073  -0.003  -0.034   0.063  -0.003
 -0.002   0.002  -0.000   0.007  -0.032  -0.003   0.006  -0.028
 -0.019  -0.030   0.017   0.015   0.006  -0.043   0.013   0.005
 -0.001  -0.000   0.001  -0.003   0.071   0.005  -0.003   0.062
  0.001  -0.039   0.025   0.024  -0.001   0.073   0.020  -0.001
 -0.070   0.015   0.132  -0.048  -0.000   0.021  -0.044   0.000
  0.006  -0.001  -0.010  -0.004   0.021  -0.000  -0.004   0.020
 -0.052   0.010   0.125  -0.014  -0.007   0.028  -0.012  -0.007
  0.000   0.000   0.000  -0.000  -0.051  -0.006   0.000  -0.046
 -0.083   0.016   0.150  -0.024  -0.001  -0.051  -0.021  -0.001
  0.130   0.054  -0.053   0.026   0.003  -0.005   0.019   0.003
 -0.009  -0.004   0.003   0.003  -0.007   0.003   0.002  -0.005
  0.108   0.052  -0.050   0.007   0.008  -0.014   0.008   0.008
  0.001   0.000  -0.000   0.003   0.032   0.006   0.003   0.025
  0.146   0.061  -0.056   0.015   0.002   0.030   0.014   0.002
 -0.005   0.000   0.013  -0.029  -0.000  -0.020  -0.020  -0.000
 -0.002  -0.001   0.004  -0.001  -0.016   0.001  -0.001  -0.011
 -0.002  -0.001   0.004  -0.036   0.001   0.010  -0.026   0.000
 -0.001  -0.000   0.003  -0.001  -0.021   0.000  -0.001  -0.015
 -0.002   0.000   0.006   0.010  -0.000  -0.014   0.007  -0.000
 -0.001  -0.000   0.003  -0.002  -0.017  -0.000  -0.001  -0.012
 -0.001   0.001   0.006   0.034   0.000  -0.027   0.024   0.000
  0.007   0.004   0.001   0.033   0.001   0.017   0.041   0.001
  0.005   0.003  -0.001   0.001   0.014   0.000   0.001   0.021
  0.003   0.003   0.005   0.053   0.001  -0.016   0.059  -0.000
  0.002   0.001  -0.001   0.001   0.025  -0.001   0.001   0.032
  0.003   0.002  -0.001  -0.016   0.001   0.021  -0.017   0.001
  0.003   0.002  -0.001   0.002   0.012   0.000   0.002   0.020
  0.002  -0.000  -0.005  -0.048  -0.000   0.029  -0.053  -0.000
 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   0.916   0.002   0.086  -0.071  -0.150  -0.091   0.076   0.162   0.002  -0.002  -0.003   0.308  -0.017   0.283   0.004
  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   0.086   0.000   3.900   0.036  -0.618  -2.054  -0.038   0.660   0.049   0.001  -0.015   0.077   0.011  -0.014  -0.014
  0.000  -0.071  -0.000   0.036   2.213  -0.001  -0.038  -0.245   0.001   0.001   0.008  -0.000  -0.028  -0.043  -0.025   0.018
  0.001  -0.150  -0.002  -0.618  -0.001   2.489   0.661   0.001  -0.542  -0.015  -0.000   0.014  -0.003  -0.030   0.015  -0.019
  0.001  -0.091  -0.000  -2.054  -0.038   0.661   2.222   0.042  -0.705  -0.053  -0.001   0.016  -0.085  -0.012   0.015   0.016
 -0.000   0.076   0.000  -0.038  -0.245   0.001   0.042   0.284  -0.000  -0.001  -0.007  -0.000   0.030   0.047   0.027  -0.020
 -0.001   0.162   0.001   0.660   0.001  -0.542  -0.705  -0.000   0.602   0.016  -0.000  -0.014   0.004   0.033  -0.016   0.021
 -0.000   0.002   0.000   0.049   0.001  -0.015  -0.053  -0.001   0.016   0.001   0.000  -0.000   0.003   0.001  -0.000  -0.001
  0.000  -0.002  -0.000   0.001   0.008  -0.000  -0.001  -0.007  -0.000   0.000   0.000   0.000  -0.001  -0.002  -0.001   0.000
 -0.000  -0.003  -0.000  -0.015  -0.000   0.014   0.016  -0.000  -0.014  -0.000   0.000   0.000  -0.001  -0.001   0.000  -0.000
  0.001   0.308  -0.001   0.077  -0.028  -0.003  -0.085   0.030   0.004   0.003  -0.001  -0.001   1.943   0.003  -0.071   0.001
 -0.000  -0.017   0.000   0.011  -0.043  -0.030  -0.012   0.047   0.033   0.001  -0.002  -0.001   0.003   2.023   0.003  -0.007
  0.001   0.283  -0.001  -0.014  -0.025   0.015   0.015   0.027  -0.016  -0.000  -0.001   0.000  -0.071   0.003   1.947  -0.001
  0.000   0.004  -0.000  -0.014   0.018  -0.019   0.016  -0.020   0.021  -0.001   0.000  -0.000   0.001  -0.007  -0.001   2.010
  0.002   0.334  -0.001  -0.058  -0.012   0.118   0.063   0.013  -0.129  -0.002  -0.000   0.003  -0.075   0.005  -0.074   0.001
  0.001  -0.072  -0.000  -0.065   0.004   0.037   0.071  -0.004  -0.040  -0.002   0.000   0.001  -0.004   0.000   0.014   0.000
 -0.000   0.005   0.000  -0.014   0.004   0.005   0.015  -0.005  -0.005  -0.000   0.000   0.000   0.000  -0.024  -0.000   0.006
  0.001  -0.067  -0.000  -0.009   0.002   0.023   0.009  -0.003  -0.025  -0.000   0.000   0.001   0.014  -0.000  -0.002   0.001
  0.000   0.000   0.000   0.002  -0.009  -0.003  -0.002   0.011   0.004   0.000  -0.000  -0.000   0.000   0.006   0.001  -0.015
  0.001  -0.083  -0.000   0.026   0.004  -0.007  -0.028  -0.004   0.008   0.001   0.000  -0.000   0.015  -0.001   0.015   0.000
  0.000  -0.010  -0.000  -0.009   0.000   0.005   0.010  -0.001  -0.006  -0.000   0.000   0.000   0.001  -0.000   0.002  -0.000
 -0.000   0.001   0.000  -0.002   0.000   0.001   0.002  -0.001  -0.001  -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  -0.004  -0.000   0.000   0.000   0.002  -0.000   0.001   0.000
 -0.000  -0.000   0.000   0.000  -0.001  -0.000  -0.000   0.001   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.001
  0.000  -0.011  -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  -0.014  -0.000   0.053   0.001   0.007  -0.047  -0.002   0.000   0.001   0.000   0.000   0.003   0.000   0.003   0.001
  0.000   0.000  -0.000   0.001   0.018  -0.002  -0.001  -0.013   0.001   0.000   0.000  -0.000   0.003   0.001   0.001   0.005
  0.001   0.006   0.000   0.086  -0.000  -0.029  -0.083  -0.000   0.029   0.002  -0.000  -0.001  -0.002   0.002   0.002   0.001
  0.000  -0.003  -0.000   0.004   0.022  -0.001  -0.004  -0.016   0.000   0.000   0.000  -0.000  -0.001  -0.002   0.002  -0.000
  0.000  -0.007  -0.000  -0.030  -0.000   0.023   0.030   0.000  -0.020  -0.001  -0.000   0.000   0.002   0.000   0.004   0.002
  0.000  -0.003  -0.000   0.005   0.020  -0.001  -0.005  -0.014   0.002   0.000   0.000  -0.000   0.000  -0.001   0.001   0.001
  0.000  -0.019  -0.000  -0.092  -0.001   0.050   0.089   0.001  -0.044  -0.002  -0.000   0.001   0.003  -0.002   0.005  -0.000
  0.000  -0.001  -0.000   0.006   0.000   0.003  -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   0.000   0.003  -0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000   0.000   0.001   0.000  -0.000
  0.000   0.000   0.000   0.008  -0.000  -0.003  -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   0.000   0.003  -0.000  -0.000  -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   0.000   0.003  -0.000  -0.000  -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  -0.000  -0.002   0.002   0.000   0.002  -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  -0.001  -0.000   0.000   0.000  -0.001  -0.000  -0.000   0.001  -0.000   0.000  -0.000  -0.003  -0.000  -0.000  -0.000
 -0.000  -0.000  -0.000   0.000   0.000  -0.000  -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  -0.003   0.001   0.000   0.003  -0.000  -0.000  -0.000  -0.005  -0.000  -0.000  -0.000
  0.000   0.002  -0.000  -0.000  -0.000   0.001   0.001   0.000  -0.001   0.000  -0.000   0.000   0.003   0.000   0.000   0.000
  0.000   0.000   0.000  -0.000  -0.000   0.000   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   0.003  -0.001  -0.000  -0.003   0.000   0.000   0.000   0.005   0.000   0.000   0.000
 -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000
 -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000  -0.000  -0.000  -0.000   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  -0.003  -0.000  -0.005   0.003   0.000   0.005  -0.000  -0.000  -0.000  -0.007  -0.000  -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   0.000   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  -0.000   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  -0.002  -0.000  -0.003   0.002   0.000   0.004  -0.000  -0.000  -0.000  -0.005  -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  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000
 -0.000   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      0.0042: real time      0.0042
    FORNL :  cpu time      0.2599: real time      0.2607
    STRESS:  cpu time      2.5823: real time      2.5887
    FORCOR:  cpu time      0.3943: real time      0.3954
    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  1008.48239  1008.48239  1008.48239
  Ewald    2013.76335  -904.72427 -6360.79619  -806.88409   624.35613  -817.84856
  Hartree 24872.86776 22057.77594 17524.91648  -701.35675   553.41768  -914.64415
  E(xc)   -4578.37462 -4578.67773 -4577.44470    -0.41403     0.21315    -0.33302
  Local  -42293.87249-36533.43188-26574.31437  1500.05094 -1176.21172  1734.97847
  n-local   445.20436   436.24613   426.11471     8.90780    -3.47219     2.44949
  augment  3755.73842  3748.80391  3757.82465     1.60938    -0.11552    -1.24004
  Kinetic 14776.10485 14765.55325 14794.92463    -2.03087     1.81950    -3.42554
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.08597     0.02773    -0.29239    -0.11762     0.00704    -0.06335
  in kB      -0.06068     0.01957    -0.20639    -0.08303     0.00497    -0.04472
  external pressure =       -0.08 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2269.78
      direct lattice vectors                 reciprocal lattice vectors
    13.789323314  0.155570305  0.161390700     0.072057036  0.041650667 -0.000603380
    -6.755303907 11.684916441 -0.136917688    -0.000965115  0.085028299  0.000498197
     0.163548419 -0.080160294 13.997955973    -0.000840228  0.000351469  0.071450831

  length of vectors
    13.791145222 13.497783135 13.999140873     0.083230755  0.085035235  0.071456636


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.133E+03 0.111E+03 0.818E+03   -.131E+03 -.116E+03 -.817E+03   -.233E+01 0.475E+01 -.136E+01
   0.350E+02 0.395E+03 0.171E+03   -.384E+02 -.396E+03 -.169E+03   0.339E+01 0.836E+00 -.187E+01
   -.622E+02 -.271E+03 -.141E+03   0.620E+02 0.282E+03 0.143E+03   0.226E+00 -.108E+02 -.175E+01
   -.853E+03 -.502E+03 0.860E+02   0.861E+03 0.509E+03 -.852E+02   -.774E+01 -.629E+01 -.800E+00
   0.183E+03 0.206E+03 -.215E+03   -.182E+03 -.207E+03 0.212E+03   -.871E+00 0.946E+00 0.267E+01
   0.201E+02 -.368E+03 -.301E+03   -.229E+02 0.367E+03 0.303E+03   0.289E+01 0.662E+00 -.204E+01
   -.265E+03 -.126E+03 0.244E+03   0.268E+03 0.128E+03 -.245E+03   -.212E+01 -.189E+01 0.968E+00
   0.211E+01 0.332E+03 0.338E+03   -.123E+02 -.324E+03 -.329E+03   0.102E+02 -.740E+01 -.869E+01
   0.195E+02 0.308E+03 0.204E+03   -.183E+02 -.306E+03 -.203E+03   -.121E+01 -.173E+01 -.157E+01
   -.127E+03 -.203E+03 0.182E+03   0.127E+03 0.197E+03 -.184E+03   0.659E+00 0.623E+01 0.193E+01
   0.506E+02 0.325E+03 0.961E+02   -.383E+02 -.326E+03 -.987E+02   -.123E+02 0.116E+01 0.262E+01
   -.223E+03 -.660E+02 -.212E+03   0.230E+03 0.592E+02 0.209E+03   -.698E+01 0.680E+01 0.277E+01
   0.109E+02 -.270E+03 -.141E+03   -.151E+02 0.266E+03 0.140E+03   0.424E+01 0.333E+01 0.770E+00
   0.231E+03 -.430E+02 0.278E+03   -.231E+03 0.470E+02 -.270E+03   -.433E+00 -.397E+01 -.818E+01
   -.250E+03 -.132E+03 0.196E+03   0.250E+03 0.133E+03 -.203E+03   0.939E+00 -.637E+00 0.701E+01
   0.549E+01 0.216E+03 0.304E+03   -.219E+01 -.222E+03 -.305E+03   -.329E+01 0.537E+01 0.147E+01
   -.287E+03 0.136E+03 -.233E+03   0.287E+03 -.139E+03 0.236E+03   0.825E+00 0.308E+01 -.344E+01
   -.225E+03 0.830E+02 -.234E+03   0.224E+03 -.855E+02 0.228E+03   0.572E+00 0.254E+01 0.619E+01
   0.419E+03 -.258E+03 0.265E+03   -.420E+03 0.263E+03 -.251E+03   0.917E+00 -.529E+01 -.141E+02
   0.310E+03 -.937E+02 0.170E+03   -.301E+03 0.917E+02 -.178E+03   -.958E+01 0.198E+01 0.765E+01
   -.136E+02 -.325E+03 -.358E+03   0.259E+01 0.326E+03 0.360E+03   0.110E+02 -.791E+00 -.228E+01
   0.227E+03 0.179E+03 -.232E+03   -.228E+03 -.171E+03 0.237E+03   0.174E+01 -.767E+01 -.505E+01
   0.830E+02 -.306E+03 -.344E+03   -.820E+02 0.302E+03 0.331E+03   -.927E+00 0.464E+01 0.130E+02
   0.117E+03 0.764E+02 -.125E+03   -.119E+03 -.750E+02 0.130E+03   0.170E+01 -.146E+01 -.559E+01
   0.124E+03 0.685E+02 -.101E+03   -.121E+03 -.708E+02 0.974E+02   -.405E+01 0.247E+01 0.359E+01
   -.402E+02 -.757E+02 -.100E+03   0.449E+02 0.776E+02 0.965E+02   -.483E+01 -.199E+01 0.386E+01
   0.154E+03 -.121E+03 0.957E+02   -.158E+03 0.123E+03 -.913E+02   0.409E+01 -.189E+01 -.470E+01
   0.857E+02 -.764E+02 0.119E+03   -.865E+02 0.766E+02 -.125E+03   0.845E+00 -.248E+00 0.611E+01
   -.718E+02 0.119E+03 -.128E+03   0.707E+02 -.119E+03 0.134E+03   0.118E+01 0.523E+00 -.560E+01
   -.564E+02 0.125E+03 -.120E+03   0.534E+02 -.124E+03 0.115E+03   0.317E+01 -.137E+01 0.493E+01
   -.755E+02 0.773E+02 -.927E+02   0.749E+02 -.782E+02 0.913E+02   0.665E+00 0.897E+00 0.146E+01
   -.305E+02 0.201E+03 0.727E+02   0.315E+02 -.195E+03 -.692E+02   -.108E+01 -.688E+01 -.358E+01
   -.134E+03 -.188E+03 0.489E+02   0.134E+03 0.193E+03 -.461E+02   0.466E-01 -.494E+01 -.294E+01
   -.126E+03 -.543E+02 0.784E+02   0.127E+03 0.516E+02 -.780E+02   -.109E+01 0.290E+01 -.316E+00
   0.131E+03 -.520E+01 -.901E+02   -.125E+03 0.143E+00 0.889E+02   -.640E+01 0.526E+01 0.112E+01
   0.525E+02 -.887E+02 0.817E+02   -.511E+02 0.881E+02 -.879E+02   -.141E+01 0.631E+00 0.644E+01
   0.767E+02 0.939E+02 -.461E+02   -.746E+02 -.894E+02 0.481E+02   -.222E+01 -.467E+01 -.212E+01
   -.153E+03 0.217E+03 -.137E+03   0.193E+03 -.214E+03 0.139E+03   -.397E+02 -.219E+01 -.257E+01
   -.172E+03 0.201E+03 -.164E+03   0.189E+03 -.218E+03 0.160E+03   -.176E+02 0.172E+02 0.356E+01
   0.462E+02 -.114E+03 -.347E+03   -.260E+02 0.127E+03 0.370E+03   -.203E+02 -.138E+02 -.230E+02
   0.400E+02 -.175E+03 0.356E+03   -.249E+02 0.179E+03 -.383E+03   -.151E+02 -.387E+01 0.272E+02
   -.219E+03 0.178E+03 0.201E+03   0.243E+03 -.148E+03 -.212E+03   -.238E+02 -.301E+02 0.111E+02
   0.750E+02 -.168E+03 -.301E+03   -.533E+02 0.190E+03 0.320E+03   -.217E+02 -.217E+02 -.188E+02
   -.773E+02 -.109E+03 0.244E+03   0.965E+02 0.877E+02 -.262E+03   -.193E+02 0.210E+02 0.178E+02
   0.607E+02 -.202E+03 -.213E+03   -.314E+02 0.223E+03 0.221E+03   -.293E+02 -.212E+02 -.788E+01
   0.245E+03 -.233E+03 0.187E+03   -.264E+03 0.250E+03 -.190E+03   0.193E+02 -.172E+02 0.259E+01
   0.144E+03 -.170E+03 0.622E+02   -.155E+03 0.190E+03 -.547E+02   0.112E+02 -.197E+02 -.756E+01
   -.188E+03 -.241E+02 -.352E+03   0.194E+03 0.900E+01 0.378E+03   -.622E+01 0.152E+02 -.257E+02
   -.739E+02 -.123E+03 0.336E+03   0.948E+02 0.110E+03 -.359E+03   -.210E+02 0.134E+02 0.228E+02
   0.869E+02 0.148E+03 -.360E+03   -.111E+03 -.136E+03 0.381E+03   0.239E+02 -.115E+02 -.212E+02
   0.249E+02 -.220E+03 0.271E+03   -.466E+02 0.212E+03 -.288E+03   0.217E+02 0.758E+01 0.173E+02
   0.143E+03 0.153E+03 -.412E+03   -.166E+03 -.143E+03 0.441E+03   0.223E+02 -.934E+01 -.287E+02
   -.921E+02 0.377E+02 0.133E+03   0.716E+02 -.409E+02 -.137E+03   0.205E+02 0.329E+01 0.392E+01
   0.841E+02 0.120E+03 -.313E+03   -.100E+03 -.108E+03 0.336E+03   0.164E+02 -.130E+02 -.237E+02
   0.992E+02 0.163E+03 0.452E+03   -.103E+03 -.171E+03 -.477E+03   0.380E+01 0.829E+01 0.252E+02
   -.151E+03 -.849E+02 -.206E+03   0.148E+03 0.841E+02 0.227E+03   0.212E+01 0.776E+00 -.209E+02
   0.259E+02 -.228E+03 -.441E+02   -.350E+02 0.234E+03 0.479E+02   0.907E+01 -.571E+01 -.378E+01
   0.324E+03 0.110E+03 0.150E+03   -.345E+03 -.139E+03 -.156E+03   0.209E+02 0.290E+02 0.621E+01
   0.138E+02 0.503E+03 -.679E+02   -.201E+01 -.532E+03 0.831E+02   -.118E+02 0.291E+02 -.153E+02
   -.121E+03 0.276E+02 0.870E+02   0.948E+02 -.284E+02 -.858E+02   0.265E+02 0.758E+00 -.110E+01
   0.324E+03 0.205E+00 0.108E+03   -.341E+03 -.252E+02 -.105E+03   0.170E+02 0.250E+02 -.252E+01
   -.597E+02 0.411E+03 -.102E+03   0.822E+02 -.433E+03 0.123E+03   -.226E+02 0.230E+02 -.211E+02
   0.357E+03 -.147E+03 -.102E+03   -.380E+03 0.135E+03 0.129E+03   0.239E+02 0.114E+02 -.266E+02
   -.103E+03 0.379E+03 -.566E+01   0.129E+03 -.398E+03 0.179E+02   -.253E+02 0.187E+02 -.123E+02
   0.119E+03 -.394E+03 0.450E+02   -.143E+03 0.408E+03 -.656E+02   0.240E+02 -.140E+02 0.207E+02
   -.401E+03 0.549E+02 -.479E+02   0.428E+03 -.406E+02 0.378E+02   -.270E+02 -.143E+02 0.101E+02
   0.204E+03 -.318E+03 -.603E+02   -.240E+03 0.329E+03 0.597E+02   0.362E+02 -.114E+02 0.583E+00
   0.888E+02 -.379E+03 0.818E+01   -.116E+03 0.397E+03 -.223E+02   0.275E+02 -.181E+02 0.142E+02
   -.357E+03 -.299E+03 -.225E+03   0.373E+03 0.317E+03 0.241E+03   -.161E+02 -.179E+02 -.162E+02
   -.275E+03 -.108E+03 -.130E+03   0.289E+03 0.137E+03 0.126E+03   -.142E+02 -.296E+02 0.436E+01
   0.301E+03 0.287E+03 -.662E+01   -.309E+03 -.313E+03 -.559E+01   0.793E+01 0.257E+02 0.123E+02
   0.832E+02 0.220E+03 0.101E+03   -.829E+02 -.226E+03 -.109E+03   -.282E+00 0.626E+01 0.792E+01
   0.402E+02 0.181E+03 0.172E+03   -.613E+02 -.171E+03 -.170E+03   0.212E+02 -.990E+01 -.161E+01
   -.111E+03 -.264E+03 -.223E+03   0.121E+03 0.274E+03 0.231E+03   -.986E+01 -.998E+01 -.772E+01
   -.478E+02 -.318E+03 -.476E+03   0.479E+02 0.331E+03 0.499E+03   -.124E+00 -.133E+02 -.231E+02
   0.211E+03 0.184E+03 -.352E+03   -.239E+03 -.169E+03 0.375E+03   0.283E+02 -.144E+02 -.235E+02
   -.141E+03 0.375E+03 0.360E+03   0.131E+03 -.394E+03 -.388E+03   0.918E+01 0.193E+02 0.290E+02
   -.199E+03 -.229E+03 0.342E+03   0.204E+03 0.215E+03 -.372E+03   -.491E+01 0.139E+02 0.300E+02
   0.129E+03 0.285E+03 -.369E+03   -.144E+03 -.290E+03 0.399E+03   0.160E+02 0.498E+01 -.295E+02
   0.570E+02 0.387E+03 0.316E+03   -.579E+02 -.405E+03 -.332E+03   0.893E+00 0.179E+02 0.156E+02
   0.169E+03 0.973E+02 -.269E+03   -.186E+03 -.107E+03 0.301E+03   0.172E+02 0.992E+01 -.325E+02
   -.129E+03 -.128E+03 0.346E+03   0.145E+03 0.107E+03 -.372E+03   -.158E+02 0.203E+02 0.256E+02
   -.325E+03 -.735E+02 0.461E+03   0.343E+03 0.732E+02 -.485E+03   -.174E+02 0.346E+00 0.244E+02
   0.993E+01 -.145E+03 -.381E+03   0.137E+02 0.152E+03 0.409E+03   -.237E+02 -.697E+01 -.281E+02
   0.894E+02 0.237E+03 0.477E+03   -.963E+02 -.247E+03 -.501E+03   0.689E+01 0.101E+02 0.242E+02
   0.281E+03 -.963E+02 0.305E+03   -.271E+03 0.117E+03 -.321E+03   -.936E+01 -.207E+02 0.166E+02
   -.190E+03 0.587E+02 -.156E+03   0.180E+03 -.793E+02 0.144E+03   0.918E+01 0.207E+02 0.122E+02
   0.250E+03 -.715E+02 0.329E+03   -.251E+03 0.995E+02 -.347E+03   0.715E+00 -.282E+02 0.187E+02
   0.541E+02 0.297E+02 0.307E+03   -.351E+02 -.106E+02 -.321E+03   -.190E+02 -.191E+02 0.147E+02
   -.137E+03 -.329E+02 -.314E+03   0.126E+03 0.130E+02 0.335E+03   0.107E+02 0.200E+02 -.209E+02
   -.239E+03 0.937E+02 -.276E+03   0.240E+03 -.122E+03 0.286E+03   -.110E+01 0.281E+02 -.995E+01
   0.342E+03 -.341E+03 0.146E+03   -.364E+03 0.357E+03 -.154E+03   0.214E+02 -.156E+02 0.879E+01
   0.125E+03 -.491E+03 0.219E+02   -.124E+03 0.512E+03 -.243E+02   -.148E+01 -.219E+02 0.240E+01
   0.771E+02 0.182E+03 -.229E+03   -.716E+02 -.178E+03 0.224E+03   -.551E+01 -.429E+01 0.525E+01
   -.258E+03 0.500E+02 -.177E+03   0.267E+03 -.464E+02 0.174E+03   -.916E+01 -.364E+01 0.285E+01
   0.162E+03 0.187E+03 -.589E+02   -.171E+03 -.188E+03 0.321E+02   0.848E+01 0.178E+00 0.269E+02
   0.260E+03 0.201E+03 -.895E+02   -.278E+03 -.213E+03 0.677E+02   0.179E+02 0.129E+02 0.219E+02
   -.294E+03 -.468E+02 -.494E+02   0.308E+03 0.534E+02 0.238E+02   -.145E+02 -.662E+01 0.256E+02
   -.337E+03 -.558E+02 -.126E+02   0.357E+03 0.729E+02 -.137E+02   -.201E+02 -.171E+02 0.265E+02
   0.116E+03 -.202E+03 -.476E+02   -.123E+03 0.210E+03 0.200E+02   0.633E+01 -.823E+01 0.278E+02
   0.365E+03 0.328E+02 0.140E+01   -.380E+03 -.437E+02 0.274E+02   0.154E+02 0.109E+02 -.289E+02
   -.127E+03 0.375E+03 0.209E+02   0.130E+03 -.396E+03 0.342E+01   -.284E+01 0.209E+02 -.244E+02
   0.176E+03 -.343E+01 0.203E+03   -.177E+03 0.304E+01 -.200E+03   0.157E+00 0.377E+00 -.360E+01
   0.274E+03 0.418E+02 0.870E+01   -.299E+03 -.548E+02 -.121E+02   0.256E+02 0.131E+02 0.340E+01
   -.233E+03 0.350E+03 -.751E+02   0.243E+03 -.368E+03 0.831E+02   -.102E+02 0.183E+02 -.798E+01
   -.138E+03 0.514E+03 -.222E+02   0.143E+03 -.542E+03 0.276E+02   -.456E+01 0.282E+02 -.542E+01
   -.149E+03 -.288E+03 -.133E+02   0.154E+03 0.292E+03 0.414E+02   -.474E+01 -.384E+01 -.282E+02
   -.269E+03 -.260E+03 0.102E+03   0.290E+03 0.272E+03 -.818E+02   -.208E+02 -.129E+02 -.206E+02
   0.464E+02 -.374E+02 -.972E+02   -.554E+02 0.278E+02 0.100E+03   0.902E+01 0.967E+01 -.324E+01
 -----------------------------------------------------------------------------------------------
   -.128E+02 -.302E+02 0.951E+01   -.924E-13 -.554E-12 0.156E-12   0.128E+02 0.294E+02 -.945E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.92556      7.96825      7.22062        -0.003304     -0.014057      0.014931
     -1.38723      5.06775      7.60412         0.010804     -0.021605      0.023671
     -1.54537      2.71357      1.38607        -0.022180      0.007729      0.062308
      4.32410      8.78118      8.08857         0.003871      0.011352     -0.030492
      3.97539      3.88518      6.16622        -0.017886      0.012314     -0.056476
     -1.21516     10.35934     10.75137         0.012951     -0.013144     -0.018200
      8.52229      6.63661      3.18422         0.016188     -0.029792      0.016111
      8.46360      1.43736      3.19490        -0.008007      0.033097      0.008843
      8.62397      8.99308     12.69858         0.001881     -0.014398      0.009377
     -3.80686     11.47158     12.40065        -0.018609      0.001211     -0.009226
      5.59595      8.72966     12.64602        -0.012018      0.019022      0.013767
      8.54407      9.23205      1.80752         0.003816      0.008196      0.017044
      1.65811      2.81134      1.53163        -0.017795     -0.001366      0.005607
     -1.30297      2.57517     12.40096        -0.020975     -0.000883     -0.010221
      9.99840      4.13736      3.38743         0.002668     -0.019653      0.006576
      5.46815      1.42922      2.86864         0.009529     -0.006025     -0.007325
      1.71456      5.05759     10.66327        -0.019643     -0.024164     -0.004535
      8.53615      1.30947      6.10635        -0.005742      0.005425     -0.000511
     -1.20777     10.40437      7.66216         0.000561      0.007462      0.002408
      5.55394      6.70907      3.18880         0.014648      0.009719      0.004252
      1.74189     10.47381     11.07566        -0.006549      0.015636     -0.004546
     -2.70250      7.76216     10.71444         0.006352     -0.007647      0.000728
      8.52245      6.45797      6.39332        -0.005411      0.006784     -0.023138
     -1.32422      5.07669     10.76256         0.071143     -0.021452     -0.012130
      5.51826      1.38560      6.11085         0.036476      0.032538     -0.060264
      5.50217      6.47248      6.44444         0.056890     -0.013742     -0.044817
     -2.85085      7.67031      7.53003        -0.011606      0.026568     -0.055431
      3.91031      4.12228      2.99591         0.032806      0.002098      0.006284
      3.32425      7.81602     10.95088         0.012210     -0.039363      0.020739
     10.11714      3.99773      6.46373         0.037087      0.012645     -0.096063
      3.05939      0.11083      1.68747        -0.003310     -0.032106      0.061015
      1.51808      4.98380      7.52455         0.008874     -0.004373      0.009194
      1.88828     10.46906      7.83307         0.007831      0.021397      0.000230
      1.95068      2.66185     12.45521         0.030321      0.080479      0.021919
      5.37866      9.30948      1.76373        -0.044274     -0.023791     -0.056743
      4.29087     11.57704     12.33640         0.008351     -0.053701      0.019704
     10.88540      0.25274      1.51432        -0.044783      0.005750      0.007794
     12.12299      1.11292      1.55109         0.016885      0.010729     -0.000617
     -1.29136      8.73626     10.59488        -0.014003      0.000938     -0.003844
      0.09934      5.35947     11.23065        -0.019544      0.005463     -0.003973
     -1.85104      6.51466      7.01933         0.003254      0.002705      0.008953
      1.86288      6.40859      7.22056        -0.003999     -0.001865      0.010678
      6.90589      1.85227      6.52610         0.000072      0.002774     -0.011657
      5.04558     10.31177     12.02776        -0.018688      0.028687     -0.009723
      6.78799      9.76968      1.94828         0.031737      0.018530      0.006820
     -5.19669     10.45975     12.41660        -0.002428      0.010778     -0.022742
      8.71081      2.97433      3.52317         0.001357     -0.013256     -0.004313
      4.93362      5.05106      6.80545         0.006163     -0.010947     -0.016145
      4.81441      3.03283      2.45674        -0.002499      0.006354      0.012359
      2.35515      8.86174     11.45231         0.002760     -0.004196     -0.003557
      0.54697      9.83416      7.30427        -0.011621      0.014687      0.006477
      9.13494      4.96439      7.12122        -0.034074      0.018514      0.022342
      0.42449      2.56782     12.35025        -0.033421     -0.001957      0.009031
      2.23378      1.31351      2.17832        -0.000542      0.012093     -0.011867
      7.05778      6.46750      2.47982        -0.015245      0.006528     -0.004990
     11.34329      3.30264      2.75142         0.036378     -0.013068     -0.033320
     -2.48081     10.93134     11.50050        -0.039645      0.009737      0.023892
     -1.77609      3.66945     11.10442        -0.011220     -0.022264      0.004979
     11.41626      4.01730      7.36799         0.015192      0.009823      0.007068
      4.53350      7.44329      7.17298        -0.016305      0.012510      0.020464
      5.17142      0.02777      6.68624        -0.004303     -0.040427      0.021633
      4.46591      7.58686     11.90825        -0.047019     -0.017591     -0.028479
      4.89063      8.30055      2.78194        -0.000779     -0.022789      0.014648
      4.43696      0.15914      2.35975        -0.004430     -0.007466     -0.011123
     -4.12203      7.56109      6.70505         0.027775      0.015875      0.010169
      2.45201      3.83614     11.59047         0.006254     -0.024024      0.018803
      2.46875      3.99407      2.57407        -0.009912     -0.000169     -0.009648
      2.94134     11.62699     11.65974        -0.025476     -0.010514     -0.006365
      8.95568      8.17356      3.08036        -0.004831      0.005435     -0.018950
      8.89693      0.10798      7.33251        -0.013678     -0.012322      0.010767
      2.44800      4.03736      6.70706        -0.007294     -0.012903     -0.008071
     -4.07666      8.22292     11.53623         0.003571      0.011708     -0.012869
      9.66320      0.84828      2.14097         0.038295     -0.011536     -0.029427
     -0.01457      2.99654      1.62282         0.018063     -0.003091     -0.005188
      0.15732     10.76380     11.51704         0.005050      0.002240      0.008261
     -2.28298      6.11302     11.24386        -0.044689      0.056571      0.020563
      0.07915      4.65799      6.99601        -0.011924      0.000110      0.009498
      3.00444      9.46478      7.34255         0.018803     -0.000476      0.007144
      4.50184      2.45089      6.70522         0.004970     -0.011151      0.011704
      7.17624      8.39732     12.25463         0.015570     -0.001432     -0.026214
      4.41572     10.58646      2.09354         0.015384     -0.003606      0.025820
      2.56384      1.39916     11.91588         0.031084     -0.062112     -0.026435
      9.60060      5.59897      2.61106        -0.012227      0.002653      0.014652
      6.86670      6.63804      7.06456        -0.043608      0.001854     -0.002157
      7.09621      1.17752      2.42602         0.006347      0.000231      0.003587
     -2.11757      8.96966      7.21606        -0.013013     -0.018882      0.002949
      2.62957      6.52283     10.60671         0.035116      0.050750      0.010641
      4.40018      5.51012      2.67071        -0.010623     -0.012491      0.006002
     11.85630      1.12154     12.19280         0.028279      0.049559      0.001944
     -4.40514     10.54931      2.00880         0.026013      0.014417     -0.006172
      9.64241      2.56784      6.54826        -0.019375     -0.031754      0.006282
     11.86624      3.16672     14.08968         0.005672     -0.001316     -0.037877
     -1.14921     10.97384      9.23191        -0.000078     -0.002748      0.015399
     -1.24523      5.15346      9.19013         0.000891     -0.001574     -0.027907
      3.94873      8.33942      9.59235        -0.011945      0.004945      0.026809
      5.32889      1.41818      4.62599        -0.005927     -0.003471      0.033857
      5.00280      8.89863      0.35575         0.022690      0.006722      0.043806
      3.27578      0.19375      0.19425        -0.006648      0.011744     -0.071680
     10.53763      4.44253      5.09131        -0.014989     -0.006322      0.062319
      5.38093      6.69761      4.97140        -0.008247     -0.009526      0.038439
     -3.12988      7.43393      8.98171         0.003846     -0.010020      0.036374
      1.62241      4.56153      8.96970        -0.010855     -0.001462     -0.003341
      3.95113      4.00021      4.58025         0.008436     -0.001376      0.040276
      3.90429     11.50943     13.90438         0.005585      0.018318      0.017663
      8.76374      8.65179      0.22789        -0.015410      0.011448     -0.036277
      8.62678      0.58691      4.55989        -0.000680      0.004026      0.021256
      1.95852     10.53054      9.32066         0.011923      0.007678     -0.012269
      2.37207      2.96853     13.89091        -0.012578     -0.012779     -0.023834
      8.26294      6.26887      4.75548         0.007184     -0.002414      0.014320
 -----------------------------------------------------------------------------------
    total drift:                               -0.049629     -0.775904      0.065897


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1002.84802577 eV

  energy  without entropy=    -1002.84802577  energy(sigma->0) =    -1002.84802577
 


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


    POTLOK:  cpu time      2.1472: real time      2.1533


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


 stress matrix after NEB project (eV)
     -0.08597     -0.11992     -0.06335
     -0.11762      0.02773      0.00664
     -0.06633      0.00704     -0.29239
  FORCES: max atom, RMS     0.103747    0.038566
  FORCE total and by dimension    0.402638    0.096063
  Stress total and by dimension    0.361072    0.292392


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


    WAVPRE:  cpu time      9.4342: real time      9.8901
    FEWALD:  cpu time      0.0017: real time      0.0019
    GENKIN:  cpu time      0.0020: real time      0.0020

 real space projection operators:
  total allocation   :      44301.66 KBytes
  max/ min on nodes  :       1628.59        925.60

    ORTHCH:  cpu time      0.1617: real time      0.1620
    POTLOK:  cpu time      2.1801: real time      2.1853
    EDDIAG:  cpu time      0.4985: real time      0.4998
     LOOP+:  cpu time     50.2538: real time     50.8770


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




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


    TRIAL :  cpu time      2.4730: real time      2.4806
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.4807: real time      2.4883

 eigenvalue-minimisations  :  2720
 total energy-change (2. order) : 0.3101893E-01  (-0.2558433E+00)
 number of electron     771.0000150 magnetization      -1.0000000
 augmentation part      164.0934852 magnetization      -0.0621715

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.63892000
  Ewald energy   TEWEN  =     -5250.49367008
  -Hartree energ DENC   =    -64460.11123336
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.11675405
  PAW double counting   =     84666.22003687   -92100.48923244
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21652.97542354
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.81700690 eV

  energy without entropy =    -1002.81700690  energy(sigma->0) =    -1002.81700690


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




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


    TRIAL :  cpu time      3.2145: real time      3.2234
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.2166: real time      3.2257

 eigenvalue-minimisations  :  3890
 total energy-change (2. order) :-0.2266432E-01  (-0.2266431E-01)
 number of electron     771.0000150 magnetization      -1.0000000
 augmentation part      164.0934852 magnetization      -0.0621715

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.63892000
  Ewald energy   TEWEN  =     -5250.49367008
  -Hartree energ DENC   =    -64460.11123336
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.11675405
  PAW double counting   =     84666.22003687   -92100.48923244
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21652.99808785
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.83967122 eV

  energy without entropy =    -1002.83967122  energy(sigma->0) =    -1002.83967122


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




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


    TRIAL :  cpu time      3.1273: real time      3.1359
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.1289: real time      3.1374

 eigenvalue-minimisations  :  3740
 total energy-change (2. order) :-0.6749418E-03  (-0.6749430E-03)
 number of electron     771.0000150 magnetization      -1.0000000
 augmentation part      164.0934852 magnetization      -0.0621715

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.63892000
  Ewald energy   TEWEN  =     -5250.49367008
  -Hartree energ DENC   =    -64460.11123336
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.11675405
  PAW double counting   =     84666.22003687   -92100.48923244
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21652.99876280
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.84034616 eV

  energy without entropy =    -1002.84034616  energy(sigma->0) =    -1002.84034616


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




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


    TRIAL :  cpu time      3.1928: real time      3.2008
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.1940: real time      3.2023

 eigenvalue-minimisations  :  4040
 total energy-change (2. order) :-0.6098236E-04  (-0.6098128E-04)
 number of electron     771.0000150 magnetization      -1.0000000
 augmentation part      164.0934852 magnetization      -0.0621715

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.63892000
  Ewald energy   TEWEN  =     -5250.49367008
  -Hartree energ DENC   =    -64460.11123336
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.11675405
  PAW double counting   =     84666.22003687   -92100.48923244
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21652.99882378
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.84040714 eV

  energy without entropy =    -1002.84040714  energy(sigma->0) =    -1002.84040714


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




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


    TRIAL :  cpu time      2.9717: real time      2.9787
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1360: real time      0.1363
    --------------------------------------------
      LOOP:  cpu time      3.1088: real time      3.1164

 eigenvalue-minimisations  :  3720
 total energy-change (2. order) :-0.6427756E-05  (-0.6428937E-05)
 number of electron     771.0000151 magnetization      -1.0000000
 augmentation part      164.0947805 magnetization      -0.0624068

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.63892000
  Ewald energy   TEWEN  =     -5250.49367008
  -Hartree energ DENC   =    -64460.11123336
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.11675405
  PAW double counting   =     84666.22003687   -92100.48923244
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21652.99883021
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.84041357 eV

  energy without entropy =    -1002.84041357  energy(sigma->0) =    -1002.84041357


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




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


    POTLOK:  cpu time      0.4199: real time      0.4209
    SETDIJ:  cpu time      1.7339: real time      1.7379
    TRIAL :  cpu time      1.8283: real time      1.8330
    CORREC:  cpu time      3.0343: real time      3.0417
    CHARGE:  cpu time      0.1511: real time      0.1515
    --------------------------------------------
      LOOP:  cpu time      7.1682: real time      7.1862

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9624717E-02  (-0.5232541E-03)
 number of electron     771.0000151 magnetization      -1.0000000
 augmentation part      164.1006920 magnetization      -0.0624047

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.63892000
  Ewald energy   TEWEN  =     -5250.49367008
  -Hartree energ DENC   =    -64453.77012893
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.77218538
  PAW double counting   =     84680.25719417   -92114.83239466
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21658.67973634
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.83078885 eV

  energy without entropy =    -1002.83078885  energy(sigma->0) =    -1002.83078885


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




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


    POTLOK:  cpu time      0.4630: real time      0.4641
    SETDIJ:  cpu time      1.7714: real time      1.7756
    TRIAL :  cpu time      1.7219: real time      1.7263
    CORREC:  cpu time     12.2648: real time     12.2948
    CHARGE:  cpu time      0.1363: real time      0.1367
    --------------------------------------------
      LOOP:  cpu time     16.3584: real time     16.3986

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4651476E-03  (-0.9507941E-03)
 number of electron     771.0000151 magnetization      -1.0000000
 augmentation part      164.1015330 magnetization      -0.0623666

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.63892000
  Ewald energy   TEWEN  =     -5250.49367008
  -Hartree energ DENC   =    -64455.18339196
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.83565591
  PAW double counting   =     84680.77001963   -92115.87818982
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21656.79743928
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.83125400 eV

  energy without entropy =    -1002.83125400  energy(sigma->0) =    -1002.83125400


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




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


    POTLOK:  cpu time      0.4170: real time      0.4179
    SETDIJ:  cpu time      1.7312: real time      1.7353
    TRIAL :  cpu time      1.7544: real time      1.7588
    CORREC:  cpu time      3.0014: real time      3.0088
    CHARGE:  cpu time      0.1362: real time      0.1365
    --------------------------------------------
      LOOP:  cpu time      7.0409: real time      7.0584

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2194368E-02  (-0.5866756E-03)
 number of electron     771.0000151 magnetization      -1.0000000
 augmentation part      164.0971319 magnetization      -0.0623463

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.63892000
  Ewald energy   TEWEN  =     -5250.49367008
  -Hartree energ DENC   =    -64456.71871214
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.93503418
  PAW double counting   =     84677.64591462   -92112.54691544
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21655.57086110
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.83344837 eV

  energy without entropy =    -1002.83344837  energy(sigma->0) =    -1002.83344837


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




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


    POTLOK:  cpu time      0.4179: real time      0.4189
    SETDIJ:  cpu time      1.7362: real time      1.7403
    TRIAL :  cpu time      1.7520: real time      1.7564
    CORREC:  cpu time     12.2461: real time     12.2761
    CHARGE:  cpu time      0.1362: real time      0.1365
    --------------------------------------------
      LOOP:  cpu time     16.2891: real time     16.3294

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5849143E-03  (-0.1486746E-04)
 number of electron     771.0000151 magnetization      -1.0000000
 augmentation part      164.1083393 magnetization      -0.0623042

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.63892000
  Ewald energy   TEWEN  =     -5250.49367008
  -Hartree energ DENC   =    -64456.06530919
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.91978116
  PAW double counting   =     84675.65201055   -92109.97643199
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21656.78617533
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.83403328 eV

  energy without entropy =    -1002.83403328  energy(sigma->0) =    -1002.83403328


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




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


    POTLOK:  cpu time      0.4933: real time      0.4944
    SETDIJ:  cpu time      1.7421: real time      1.7462
    TRIAL :  cpu time      1.7729: real time      1.7774
    CORREC:  cpu time      3.0461: real time      3.0535
    CHARGE:  cpu time      0.1362: real time      0.1365
    --------------------------------------------
      LOOP:  cpu time      7.1914: real time      7.2093

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6655586E-03  (-0.3022299E-03)
 number of electron     771.0000151 magnetization      -1.0000000
 augmentation part      164.1065733 magnetization      -0.0622904

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.63892000
  Ewald energy   TEWEN  =     -5250.49367008
  -Hartree energ DENC   =    -64457.50569585
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.99128335
  PAW double counting   =     84674.89160106   -92109.79335821
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21654.84062070
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.83469884 eV

  energy without entropy =    -1002.83469884  energy(sigma->0) =    -1002.83469884


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




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


    POTLOK:  cpu time      0.4167: real time      0.4177
    SETDIJ:  cpu time      1.7405: real time      1.7446
    TRIAL :  cpu time      1.7211: real time      1.7255
    CORREC:  cpu time      3.0165: real time      3.0239
    CHARGE:  cpu time      0.1362: real time      0.1365
    --------------------------------------------
      LOOP:  cpu time      7.0316: real time      7.0492

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3044497E-03  (-0.9987436E-04)
 number of electron     771.0000151 magnetization      -1.0000000
 augmentation part      164.1055266 magnetization      -0.0623023

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.63892000
  Ewald energy   TEWEN  =     -5250.49367008
  -Hartree energ DENC   =    -64457.13549424
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.98162097
  PAW double counting   =     84673.70761761   -92108.29518920
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21655.51564994
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.83500329 eV

  energy without entropy =    -1002.83500329  energy(sigma->0) =    -1002.83500329


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




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


    POTLOK:  cpu time      0.4225: real time      0.4235
    SETDIJ:  cpu time      1.7903: real time      1.7946
    TRIAL :  cpu time      1.7758: real time      1.7803
    CORREC:  cpu time      3.0973: real time      3.1049
    CHARGE:  cpu time      0.1611: real time      0.1615
    --------------------------------------------
      LOOP:  cpu time      7.2482: real time      7.2662

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1087147E-03  (-0.5666373E-04)
 number of electron     771.0000151 magnetization      -1.0000000
 augmentation part      164.1032323 magnetization      -0.0623070

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.63892000
  Ewald energy   TEWEN  =     -5250.49367008
  -Hartree energ DENC   =    -64457.30972599
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.98731307
  PAW double counting   =     84674.01457643   -92108.61914353
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21655.33022349
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.83511200 eV

  energy without entropy =    -1002.83511200  energy(sigma->0) =    -1002.83511200


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




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


    POTLOK:  cpu time      0.5000: real time      0.5011
    SETDIJ:  cpu time      1.7624: real time      1.7666
    TRIAL :  cpu time      1.7127: real time      1.7170
    CORREC:  cpu time      3.0048: real time      3.0122
    CHARGE:  cpu time      0.1368: real time      0.1372
    --------------------------------------------
      LOOP:  cpu time      7.1178: real time      7.1353

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6802756E-04  (-0.4721975E-04)
 number of electron     771.0000151 magnetization      -1.0000000
 augmentation part      164.1012949 magnetization      -0.0622871

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.63892000
  Ewald energy   TEWEN  =     -5250.49367008
  -Hartree energ DENC   =    -64457.28394636
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.98414617
  PAW double counting   =     84674.28974065   -92108.83432669
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21655.41288533
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.83518003 eV

  energy without entropy =    -1002.83518003  energy(sigma->0) =    -1002.83518003


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




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


    POTLOK:  cpu time      0.4224: real time      0.4234
    SETDIJ:  cpu time      1.8504: real time      1.8547
    TRIAL :  cpu time      1.7596: real time      1.7641
    CORREC:  cpu time      3.1077: real time      3.1153
    CHARGE:  cpu time      0.1436: real time      0.1439
    --------------------------------------------
      LOOP:  cpu time      7.2845: real time      7.3026

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5618016E-04  (-0.7874553E-04)
 number of electron     771.0000151 magnetization      -1.0000000
 augmentation part      164.1000679 magnetization      -0.0622449

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.63892000
  Ewald energy   TEWEN  =     -5250.49367008
  -Hartree energ DENC   =    -64457.04886553
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.97304533
  PAW double counting   =     84674.29231751   -92108.73606478
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21655.73776025
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.83523621 eV

  energy without entropy =    -1002.83523621  energy(sigma->0) =    -1002.83523621


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




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


    POTLOK:  cpu time      0.4341: real time      0.4351
    SETDIJ:  cpu time      1.7753: real time      1.7795
    TRIAL :  cpu time      1.7154: real time      1.7197
    CORREC:  cpu time      3.0156: real time      3.0229
    CHARGE:  cpu time      0.1367: real time      0.1370
    --------------------------------------------
      LOOP:  cpu time      7.0780: real time      7.0956

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9887878E-04  (-0.3405345E-04)
 number of electron     771.0000151 magnetization      -1.0000000
 augmentation part      164.0991925 magnetization      -0.0622484

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.63892000
  Ewald energy   TEWEN  =     -5250.49367008
  -Hartree energ DENC   =    -64457.05303571
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.96853705
  PAW double counting   =     84674.85373960   -92109.36103683
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21655.66563073
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.83533509 eV

  energy without entropy =    -1002.83533509  energy(sigma->0) =    -1002.83533509


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




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


    POTLOK:  cpu time      0.4210: real time      0.4220
    SETDIJ:  cpu time      1.7434: real time      1.7475
    TRIAL :  cpu time      1.7369: real time      1.7412
    CORREC:  cpu time      3.0324: real time      3.0398
    CHARGE:  cpu time      0.1458: real time      0.1461
    --------------------------------------------
      LOOP:  cpu time      7.0805: real time      7.0979

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3366455E-04  (-0.7151971E-04)
 number of electron     771.0000151 magnetization      -1.0000000
 augmentation part      164.0993214 magnetization      -0.0622634

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.63892000
  Ewald energy   TEWEN  =     -5250.49367008
  -Hartree energ DENC   =    -64456.87906337
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.96099772
  PAW double counting   =     84674.71360575   -92109.14566106
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21655.90733932
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.83536875 eV

  energy without entropy =    -1002.83536875  energy(sigma->0) =    -1002.83536875


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




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


    POTLOK:  cpu time      0.4456: real time      0.4466
    SETDIJ:  cpu time      1.7365: real time      1.7407
    TRIAL :  cpu time      1.7214: real time      1.7257
    CORREC:  cpu time      3.0157: real time      3.0231
    CHARGE:  cpu time      0.1473: real time      0.1477
    --------------------------------------------
      LOOP:  cpu time      7.0673: real time      7.0849

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4789008E-04  (-0.1004154E-03)
 number of electron     771.0000151 magnetization      -1.0000000
 augmentation part      164.0988995 magnetization      -0.0622695

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.63892000
  Ewald energy   TEWEN  =     -5250.49367008
  -Hartree energ DENC   =    -64456.87063211
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.95789904
  PAW double counting   =     84674.84570247   -92109.34458961
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21655.84588795
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.83541664 eV

  energy without entropy =    -1002.83541664  energy(sigma->0) =    -1002.83541664


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




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


    POTLOK:  cpu time      0.4866: real time      0.4909
    SETDIJ:  cpu time      1.7850: real time      1.7898
    TRIAL :  cpu time      1.8109: real time      1.8162
    CORREC:  cpu time      3.1868: real time      3.1959
    CHARGE:  cpu time      0.1471: real time      0.1474
    --------------------------------------------
      LOOP:  cpu time      7.4177: real time      7.4416

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8852889E-04  (-0.1100350E-03)
 number of electron     771.0000151 magnetization      -1.0000000
 augmentation part      164.0961770 magnetization      -0.0622272

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.63892000
  Ewald energy   TEWEN  =     -5250.49367008
  -Hartree energ DENC   =    -64456.81503501
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.95073775
  PAW double counting   =     84674.99449282   -92109.60243312
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21655.78535913
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.83550517 eV

  energy without entropy =    -1002.83550517  energy(sigma->0) =    -1002.83550517


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




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


    POTLOK:  cpu time      0.4439: real time      0.4452
    SETDIJ:  cpu time      1.7285: real time      1.7331
    TRIAL :  cpu time      1.7155: real time      1.7207
    CORREC:  cpu time      3.0250: real time      3.0335
    CHARGE:  cpu time      0.1362: real time      0.1365
    --------------------------------------------
      LOOP:  cpu time      7.0502: real time      7.0703

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1058002E-03  (-0.2531699E-04)
 number of electron     771.0000151 magnetization      -1.0000000
 augmentation part      164.0952784 magnetization      -0.0621993

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.63892000
  Ewald energy   TEWEN  =     -5250.49367008
  -Hartree energ DENC   =    -64456.47368393
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.93523821
  PAW double counting   =     84674.65433059   -92109.14182036
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21656.23176700
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.83561097 eV

  energy without entropy =    -1002.83561097  energy(sigma->0) =    -1002.83561097


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




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


    POTLOK:  cpu time      0.4174: real time      0.4186
    SETDIJ:  cpu time      1.7722: real time      1.7768
    TRIAL :  cpu time      1.7219: real time      1.7271
    CORREC:  cpu time      3.1094: real time      3.1181
    CHARGE:  cpu time      0.1426: real time      0.1430
    --------------------------------------------
      LOOP:  cpu time      7.1648: real time      7.1848

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2508641E-04  (-0.9727538E-05)
 number of electron     771.0000151 magnetization      -1.0000000
 augmentation part      164.0949526 magnetization      -0.0621824

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.63892000
  Ewald energy   TEWEN  =     -5250.49367008
  -Hartree energ DENC   =    -64456.45204689
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.93507828
  PAW double counting   =     84674.51697337   -92108.96339659
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21656.29433575
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.83563606 eV

  energy without entropy =    -1002.83563606  energy(sigma->0) =    -1002.83563606


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




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


    POTLOK:  cpu time      0.4439: real time      0.4452
    SETDIJ:  cpu time      1.7397: real time      1.7445
    TRIAL :  cpu time      1.8240: real time      1.8291
    CORREC:  cpu time      2.9972: real time      3.0056
    CHARGE:  cpu time      0.1374: real time      0.1379
    --------------------------------------------
      LOOP:  cpu time      7.1431: real time      7.1636

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9785712E-05  (-0.8004311E-05)
 number of electron     771.0000151 magnetization      -1.0000000
 augmentation part      164.0946124 magnetization      -0.0621701

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.63892000
  Ewald energy   TEWEN  =     -5250.49367008
  -Hartree energ DENC   =    -64456.53382197
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.93956230
  PAW double counting   =     84674.44857208   -92108.88776826
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21656.22428153
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.83564585 eV

  energy without entropy =    -1002.83564585  energy(sigma->0) =    -1002.83564585


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




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


    POTLOK:  cpu time      0.4206: real time      0.4218
    SETDIJ:  cpu time      1.7385: real time      1.7432
    TRIAL :  cpu time      1.7272: real time      1.7321
    CORREC:  cpu time      3.0839: real time      3.0927
    CHARGE:  cpu time      0.1381: real time      0.1384
    --------------------------------------------
      LOOP:  cpu time      7.1090: real time      7.1294

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8118310E-05  (-0.6777035E-05)
 number of electron     771.0000151 magnetization      -1.0000000
 augmentation part      164.0943904 magnetization      -0.0621769

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.63892000
  Ewald energy   TEWEN  =     -5250.49367008
  -Hartree energ DENC   =    -64456.62156873
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.94467271
  PAW double counting   =     84674.34662997   -92108.77039992
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21656.15707951
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.83565396 eV

  energy without entropy =    -1002.83565396  energy(sigma->0) =    -1002.83565396


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




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


    POTLOK:  cpu time      0.4819: real time      0.4831
    SETDIJ:  cpu time      1.7501: real time      1.7548
    TRIAL :  cpu time      1.7822: real time      1.7873
    CORREC:  cpu time      3.0040: real time      3.0124
    CHARGE:  cpu time      0.1369: real time      0.1373
    --------------------------------------------
      LOOP:  cpu time      7.1559: real time      7.1762

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8287374E-05  (-0.4834349E-05)
 number of electron     771.0000151 magnetization      -1.0000000
 augmentation part      164.0946190 magnetization      -0.0621873

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.63892000
  Ewald energy   TEWEN  =     -5250.49367008
  -Hartree energ DENC   =    -64456.62762268
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.94606333
  PAW double counting   =     84674.22277625   -92108.61767836
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21656.18129232
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.83566225 eV

  energy without entropy =    -1002.83566225  energy(sigma->0) =    -1002.83566225


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




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


    POTLOK:  cpu time      0.4234: real time      0.4246
    SETDIJ:  cpu time      1.7371: real time      1.7419
    TRIAL :  cpu time      1.7173: real time      1.7223
    CORREC:  cpu time      3.0070: real time      3.0154
    CHARGE:  cpu time      0.1363: real time      0.1368
    --------------------------------------------
      LOOP:  cpu time      7.0221: real time      7.0422

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6401911E-05  (-0.2871799E-05)
 number of electron     771.0000151 magnetization      -1.0000000
 augmentation part      164.0945240 magnetization      -0.0621877

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.63892000
  Ewald energy   TEWEN  =     -5250.49367008
  -Hartree energ DENC   =    -64456.70956278
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.95044392
  PAW double counting   =     84674.17378557   -92108.58062885
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21656.09179803
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.83566865 eV

  energy without entropy =    -1002.83566865  energy(sigma->0) =    -1002.83566865


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




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


    POTLOK:  cpu time      0.4225: real time      0.4235
    SETDIJ:  cpu time      1.7780: real time      1.7828
    TRIAL :  cpu time      1.8082: real time      1.8135
    CORREC:  cpu time      3.1084: real time      3.1171
    CHARGE:  cpu time      0.1362: real time      0.1365
    --------------------------------------------
      LOOP:  cpu time      7.2542: real time      7.2746

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3530891E-05  (-0.2647681E-05)
 number of electron     771.0000151 magnetization      -1.0000000
 augmentation part      164.0946872 magnetization      -0.0621930

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.63892000
  Ewald energy   TEWEN  =     -5250.49367008
  -Hartree energ DENC   =    -64456.71173012
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.95127908
  PAW double counting   =     84674.09200282   -92108.48179410
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21656.10752138
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.83567218 eV

  energy without entropy =    -1002.83567218  energy(sigma->0) =    -1002.83567218


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




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


    POTLOK:  cpu time      0.4220: real time      0.4232
    SETDIJ:  cpu time      1.7455: real time      1.7501
    TRIAL :  cpu time      1.7604: real time      1.7657
    CORREC:  cpu time      3.3117: real time      3.3208
    CHARGE:  cpu time      0.1583: real time      0.1589
    --------------------------------------------
      LOOP:  cpu time      7.3986: real time      7.4198

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3617388E-05  (-0.1607482E-05)
 number of electron     771.0000151 magnetization      -1.0000000
 augmentation part      164.0946599 magnetization      -0.0621921

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.63892000
  Ewald energy   TEWEN  =     -5250.49367008
  -Hartree energ DENC   =    -64456.76275233
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.95407456
  PAW double counting   =     84674.05427479   -92108.45075423
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21656.05261011
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.83567580 eV

  energy without entropy =    -1002.83567580  energy(sigma->0) =    -1002.83567580


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




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


    POTLOK:  cpu time      0.4743: real time      0.4755
    SETDIJ:  cpu time      1.7519: real time      1.7565
    TRIAL :  cpu time      1.7952: real time      1.8005
    CORREC:  cpu time      3.0401: real time      3.0486
    CHARGE:  cpu time      0.1369: real time      0.1372
    --------------------------------------------
      LOOP:  cpu time      7.1990: real time      7.2195

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1959561E-05  (-0.1488503E-05)
 number of electron     771.0000151 magnetization      -1.0000000
 augmentation part      164.0947401 magnetization      -0.0621956

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.63892000
  Ewald energy   TEWEN  =     -5250.49367008
  -Hartree energ DENC   =    -64456.76911114
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.95481847
  PAW double counting   =     84674.00638116   -92108.39432984
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21656.05552792
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.83567776 eV

  energy without entropy =    -1002.83567776  energy(sigma->0) =    -1002.83567776


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




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


    POTLOK:  cpu time      0.4214: real time      0.4226
    SETDIJ:  cpu time      1.7757: real time      1.7805
    TRIAL :  cpu time      1.7205: real time      1.7254
    CORREC:  cpu time      3.0136: real time      3.0220
    CHARGE:  cpu time      0.1415: real time      0.1420
    --------------------------------------------
      LOOP:  cpu time      7.0737: real time      7.0937

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1962660E-05  (-0.1043940E-05)
 number of electron     771.0000151 magnetization      -1.0000000
 augmentation part      164.0947488 magnetization      -0.0621956

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.63892000
  Ewald energy   TEWEN  =     -5250.49367008
  -Hartree energ DENC   =    -64456.79648152
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.95638844
  PAW double counting   =     84673.97932455   -92108.36902087
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21656.02798184
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.83567972 eV

  energy without entropy =    -1002.83567972  energy(sigma->0) =    -1002.83567972


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




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


    POTLOK:  cpu time      0.4416: real time      0.4427
    SETDIJ:  cpu time      1.7345: real time      1.7393
    TRIAL :  cpu time      1.8412: real time      1.8466
    CORREC:  cpu time      3.0854: real time      3.0941
    CHARGE:  cpu time      0.1366: real time      0.1369
    --------------------------------------------
      LOOP:  cpu time      7.2403: real time      7.2607

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1248656E-05  (-0.8874690E-06)
 number of electron     771.0000151 magnetization      -1.0000000
 augmentation part      164.0947798 magnetization      -0.0621975

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.63892000
  Ewald energy   TEWEN  =     -5250.49367008
  -Hartree energ DENC   =    -64456.80682322
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.95713955
  PAW double counting   =     84673.95269764   -92108.33916169
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21656.02162477
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.83568097 eV

  energy without entropy =    -1002.83568097  energy(sigma->0) =    -1002.83568097


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




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


    POTLOK:  cpu time      0.4244: real time      0.4256
    SETDIJ:  cpu time      1.7328: real time      1.7374
    TRIAL :  cpu time      1.7722: real time      1.7774
    CORREC:  cpu time      3.0592: real time      3.0678
    CHARGE:  cpu time      0.1612: real time      0.1615
    --------------------------------------------
      LOOP:  cpu time      7.1508: real time      7.1711

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1099979E-05  (-0.6815160E-06)
 number of electron     771.0000151 magnetization      -1.0000000
 augmentation part      164.0947920 magnetization      -0.0621979

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.63892000
  Ewald energy   TEWEN  =     -5250.49367008
  -Hartree energ DENC   =    -64456.82153902
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.95803142
  PAW double counting   =     84673.93415606   -92108.32010445
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21656.00831760
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.83568207 eV

  energy without entropy =    -1002.83568207  energy(sigma->0) =    -1002.83568207


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




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


    POTLOK:  cpu time      0.5006: real time      0.5020
    SETDIJ:  cpu time      1.8178: real time      1.8227
    TRIAL :  cpu time      1.8365: real time      1.8420
    CORREC:  cpu time      3.0392: real time      3.0478
    CHARGE:  cpu time      0.1376: real time      0.1379
    --------------------------------------------
      LOOP:  cpu time      7.3325: real time      7.3537

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8159841E-06  (-0.5389064E-06)
 number of electron     771.0000151 magnetization      -1.0000000
 augmentation part      164.0948021 magnetization      -0.0621985

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.63892000
  Ewald energy   TEWEN  =     -5250.49367008
  -Hartree energ DENC   =    -64456.83168004
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.95868091
  PAW double counting   =     84673.91837298   -92108.30293425
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21656.00021401
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.83568289 eV

  energy without entropy =    -1002.83568289  energy(sigma->0) =    -1002.83568289


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




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


    POTLOK:  cpu time      0.4246: real time      0.4258
    SETDIJ:  cpu time      1.7455: real time      1.7501
    TRIAL :  cpu time      1.7225: real time      1.7277
    CORREC:  cpu time      3.0091: real time      3.0176
    CHARGE:  cpu time      0.1362: real time      0.1365
    --------------------------------------------
      LOOP:  cpu time      7.0389: real time      7.0589

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6472983E-06  (-0.4148472E-06)
 number of electron     771.0000151 magnetization      -1.0000000
 augmentation part      164.0948054 magnetization      -0.0621985

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.63892000
  Ewald energy   TEWEN  =     -5250.49367008
  -Hartree energ DENC   =    -64456.84116099
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.95926915
  PAW double counting   =     84673.90612658   -92108.28971435
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21655.99229545
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.83568354 eV

  energy without entropy =    -1002.83568354  energy(sigma->0) =    -1002.83568354


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




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


    POTLOK:  cpu time      0.4225: real time      0.4237
    SETDIJ:  cpu time      1.8068: real time      1.8117
    TRIAL :  cpu time      1.7643: real time      1.7693
    CORREC:  cpu time      3.0776: real time      3.0861
    CHARGE:  cpu time      0.1526: real time      0.1532
    --------------------------------------------
      LOOP:  cpu time      7.2247: real time      7.2451

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4837930E-06  (-0.3236222E-06)
 number of electron     771.0000151 magnetization      -1.0000000
 augmentation part      164.0948042 magnetization      -0.0621984

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.63892000
  Ewald energy   TEWEN  =     -5250.49367008
  -Hartree energ DENC   =    -64456.84895431
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.95975484
  PAW double counting   =     84673.89639965   -92108.27896564
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21655.98601007
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.83568402 eV

  energy without entropy =    -1002.83568402  energy(sigma->0) =    -1002.83568402


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




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


    POTLOK:  cpu time      0.4256: real time      0.4266
    SETDIJ:  cpu time      1.7482: real time      1.7530
    TRIAL :  cpu time      1.7177: real time      1.7228
    CORREC:  cpu time      3.1283: real time      3.1370
    CHARGE:  cpu time      0.1363: real time      0.1366
    --------------------------------------------
      LOOP:  cpu time      7.1569: real time      7.1772

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3552414E-06  (-0.2600840E-06)
 number of electron     771.0000151 magnetization      -1.0000000
 augmentation part      164.0947996 magnetization      -0.0621980

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.63892000
  Ewald energy   TEWEN  =     -5250.49367008
  -Hartree energ DENC   =    -64456.85548961
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.96015958
  PAW double counting   =     84673.88898352   -92108.27061740
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21655.98081198
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.83568437 eV

  energy without entropy =    -1002.83568437  energy(sigma->0) =    -1002.83568437


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




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


    POTLOK:  cpu time      0.4237: real time      0.4249
    SETDIJ:  cpu time      1.7482: real time      1.7528
    TRIAL :  cpu time      1.8117: real time      1.8170
    CORREC:  cpu time      3.0979: real time      3.1065
    CHARGE:  cpu time      0.1361: real time      0.1365
    --------------------------------------------
      LOOP:  cpu time      7.2183: real time      7.2389

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2656743E-06  (-0.2108940E-06)
 number of electron     771.0000151 magnetization      -1.0000000
 augmentation part      164.0947928 magnetization      -0.0621974

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.63892000
  Ewald energy   TEWEN  =     -5250.49367008
  -Hartree energ DENC   =    -64456.86097459
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.96049841
  PAW double counting   =     84673.88325152   -92108.26400168
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21655.97654982
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.83568464 eV

  energy without entropy =    -1002.83568464  energy(sigma->0) =    -1002.83568464


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




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


    POTLOK:  cpu time      0.4244: real time      0.4257
    SETDIJ:  cpu time      1.7445: real time      1.7492
    TRIAL :  cpu time      1.7184: real time      1.7231
    CORREC:  cpu time      3.0750: real time      3.0835
    CHARGE:  cpu time      0.1364: real time      0.1369
    --------------------------------------------
      LOOP:  cpu time      7.0994: real time      7.1196

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1981389E-06  (-0.1725069E-06)
 number of electron     771.0000151 magnetization      -1.0000000
 augmentation part      164.0947843 magnetization      -0.0621966

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.63892000
  Ewald energy   TEWEN  =     -5250.49367008
  -Hartree energ DENC   =    -64456.86561811
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.96078422
  PAW double counting   =     84673.87882972   -92108.25875654
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21655.97301565
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.83568484 eV

  energy without entropy =    -1002.83568484  energy(sigma->0) =    -1002.83568484


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




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


    POTLOK:  cpu time      0.4252: real time      0.4264
    SETDIJ:  cpu time      1.7585: real time      1.7631
    TRIAL :  cpu time      1.7875: real time      1.7927
    CORREC:  cpu time      3.0801: real time      3.0887
    CHARGE:  cpu time      0.1535: real time      0.1538
    --------------------------------------------
      LOOP:  cpu time      7.2056: real time      7.2259

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1470617E-06  (-0.1450167E-06)
 number of electron     771.0000151 magnetization      -1.0000000
 augmentation part      164.0947745 magnetization      -0.0621958

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.63892000
  Ewald energy   TEWEN  =     -5250.49367008
  -Hartree energ DENC   =    -64456.86957424
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.96102709
  PAW double counting   =     84673.87540803   -92108.25455960
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21655.97007779
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.83568499 eV

  energy without entropy =    -1002.83568499  energy(sigma->0) =    -1002.83568499


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




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


    POTLOK:  cpu time      0.5010: real time      0.5023
    SETDIJ:  cpu time      1.7687: real time      1.7735
    TRIAL :  cpu time      1.7219: real time      1.7269
    CORREC:  cpu time      3.0300: real time      3.0385
    CHARGE:  cpu time      0.1366: real time      0.1371
    --------------------------------------------
      LOOP:  cpu time      7.1591: real time      7.1795

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1112203E-06  (-0.1253135E-06)
 number of electron     771.0000151 magnetization      -1.0000000
 augmentation part      164.0947636 magnetization      -0.0621950

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.63892000
  Ewald energy   TEWEN  =     -5250.49367008
  -Hartree energ DENC   =    -64456.87301849
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.96123806
  PAW double counting   =     84673.87271028   -92108.25112012
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21655.96758635
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.83568510 eV

  energy without entropy =    -1002.83568510  energy(sigma->0) =    -1002.83568510


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




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


    POTLOK:  cpu time      0.4294: real time      0.4305
    SETDIJ:  cpu time      1.8420: real time      1.8470
    TRIAL :  cpu time      1.8023: real time      1.8075
    CORREC:  cpu time      3.1199: real time      3.1286
    CHARGE:  cpu time      0.1426: real time      0.1429
    --------------------------------------------
      LOOP:  cpu time      7.3368: real time      7.3576

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8521602E-07  (-0.1109944E-06)
 number of electron     771.0000151 magnetization      -1.0000000
 augmentation part      164.0947518 magnetization      -0.0621942

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.63892000
  Ewald energy   TEWEN  =     -5250.49367008
  -Hartree energ DENC   =    -64456.87607940
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.96142526
  PAW double counting   =     84673.87053834   -92108.24822324
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21655.96543766
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.83568518 eV

  energy without entropy =    -1002.83568518  energy(sigma->0) =    -1002.83568518


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




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


    POTLOK:  cpu time      0.4459: real time      0.4472
    SETDIJ:  cpu time      1.7442: real time      1.7488
    TRIAL :  cpu time      1.7212: real time      1.7262
    CORREC:  cpu time      3.0086: real time      3.0170
    EDDIAG:  cpu time      0.4702: real time      0.4715
    CHARGE:  cpu time      0.1356: real time      0.1359
    --------------------------------------------
      LOOP:  cpu time      7.5267: real time      7.5481

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6590562E-07  (-0.9955959E-07)
 number of electron     771.0000151 magnetization      -1.0000000
 augmentation part      164.0947389 magnetization      -0.0621934

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.63892000
  Ewald energy   TEWEN  =     -5250.49367008
  -Hartree energ DENC   =    -64456.87885637
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.96159492
  PAW double counting   =     84673.86876709   -92108.24573114
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21655.96355127
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.83568525 eV

  energy without entropy =    -1002.83568525  energy(sigma->0) =    -1002.83568525


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


  average scaling for gradient   0.2064


 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 -88.2176       2 -54.5263       3 -51.8585       4 -54.5821       5 -54.8677
       6 -50.8205       7 -50.6441       8 -52.2255       9 -50.2908      10-103.6227
      11-105.2482      12-103.8656      13-104.8061      14-105.3830      15-104.0681
      16-105.2150      17-106.0645      18-105.7582      19-105.9904      20-105.4075
      21-105.4929      22-104.2666      23-105.5456      24 -85.2227      25 -85.5381
      26 -86.2161      27 -85.4320      28 -85.2768      29 -85.5588      30 -85.1947
      31 -83.7470      32 -86.0616      33 -86.1049      34 -84.2685      35 -85.3071
      36 -85.6424      37 -86.3608      38-126.0732      39-122.9607      40-125.4562
      41-126.5847      42-125.7901      43-125.5702      44-125.5306      45-124.9582
      46-122.3117      47-123.5816      48-127.0627      49-125.2785      50-125.5028
      51-126.8414      52-125.2830      53-124.7254      54-124.2181      55-123.0943
      56-123.4141      57-122.5809      58-125.3014      59-126.4131      60-127.0128
      61-125.6743      62-125.4142      63-125.3173      64-124.2201      65-125.4586
      66-124.8694      67-125.0919      68-125.5391      69-122.5385      70-126.0004
      71-127.0542      72-122.5202      73-126.4162      74-123.6582      75-123.1709
      76-124.8787      77-126.9020      78-127.0563      79-126.6551      80-122.8244
      81-127.0246      82-124.0939      83-122.6380      84-125.9786      85-123.7423
      86-125.7408      87-125.8165      88-125.2913      89-125.6143      90-123.9819
      91-125.5026      92-123.7052      93-123.3478      94-126.5729      95-126.7605
      96-125.4558      97-125.4641      98-123.8844      99-124.9893     100-125.9949
     101-125.0773     102-126.0443     103-126.6790     104-127.2066     105-122.3197
     106-124.0164     107-125.9658     108-124.5538     109-123.2741
 
 
 
 E-fermi :  -0.7435     XC(G=0):  -6.7371     alpha+bet : -6.1967

 Fermi energy:        -0.7434502219

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.8231      1.00000
      2    -140.4739      1.00000
      3    -140.4370      1.00000
      4    -138.1602      1.00000
      5    -137.7840      1.00000
      6    -136.7549      1.00000
      7    -136.5705      1.00000
      8    -136.2242      1.00000
      9    -115.5427      1.00000
     10    -106.8899      1.00000
     11    -106.8157      1.00000
     12    -106.5815      1.00000
     13    -106.3693      1.00000
     14    -106.3138      1.00000
     15    -106.2332      1.00000
     16    -106.2088      1.00000
     17    -106.0693      1.00000
     18    -106.0372      1.00000
     19    -105.6297      1.00000
     20    -105.0893      1.00000
     21    -104.8923      1.00000
     22    -104.6919      1.00000
     23    -104.4432      1.00000
     24     -95.0548      1.00000
     25     -95.0509      1.00000
     26     -95.0245      1.00000
     27     -94.7102      1.00000
     28     -94.6836      1.00000
     29     -94.6814      1.00000
     30     -94.6545      1.00000
     31     -94.6477      1.00000
     32     -94.5715      1.00000
     33     -92.4502      1.00000
     34     -92.3469      1.00000
     35     -92.3288      1.00000
     36     -92.0790      1.00000
     37     -91.9621      1.00000
     38     -91.9494      1.00000
     39     -90.9829      1.00000
     40     -90.9693      1.00000
     41     -90.9550      1.00000
     42     -90.8152      1.00000
     43     -90.7856      1.00000
     44     -90.7546      1.00000
     45     -90.4506      1.00000
     46     -90.4364      1.00000
     47     -90.4289      1.00000
     48     -71.5533      1.00000
     49     -71.4177      1.00000
     50     -71.3800      1.00000
     51     -66.6443      1.00000
     52     -66.6185      1.00000
     53     -66.5921      1.00000
     54     -66.5912      1.00000
     55     -66.5449      1.00000
     56     -66.4908      1.00000
     57     -66.3439      1.00000
     58     -66.3205      1.00000
     59     -66.2649      1.00000
     60     -66.1266      1.00000
     61     -66.1072      1.00000
     62     -66.0881      1.00000
     63     -66.0600      1.00000
     64     -66.0543      1.00000
     65     -66.0049      1.00000
     66     -65.9772      1.00000
     67     -65.9665      1.00000
     68     -65.9562      1.00000
     69     -65.9522      1.00000
     70     -65.9091      1.00000
     71     -65.9017      1.00000
     72     -65.8371      1.00000
     73     -65.8158      1.00000
     74     -65.8123      1.00000
     75     -65.7656      1.00000
     76     -65.7387      1.00000
     77     -65.7193      1.00000
     78     -65.3796      1.00000
     79     -65.3637      1.00000
     80     -65.3302      1.00000
     81     -64.8690      1.00000
     82     -64.8279      1.00000
     83     -64.7549      1.00000
     84     -64.6645      1.00000
     85     -64.6203      1.00000
     86     -64.5744      1.00000
     87     -64.4681      1.00000
     88     -64.4251      1.00000
     89     -64.3634      1.00000
     90     -64.2104      1.00000
     91     -64.1761      1.00000
     92     -64.1304      1.00000
     93     -26.0055      1.00000
     94     -25.6913      1.00000
     95     -25.5315      1.00000
     96     -25.4434      1.00000
     97     -25.0148      1.00000
     98     -24.9394      1.00000
     99     -24.9217      1.00000
    100     -24.8773      1.00000
    101     -24.6524      1.00000
    102     -24.6370      1.00000
    103     -24.5908      1.00000
    104     -24.2564      1.00000
    105     -23.9336      1.00000
    106     -23.6983      1.00000
    107     -23.6014      1.00000
    108     -23.4549      1.00000
    109     -23.2451      1.00000
    110     -23.1908      1.00000
    111     -23.1605      1.00000
    112     -23.1149      1.00000
    113     -23.0772      1.00000
    114     -23.0190      1.00000
    115     -22.9931      1.00000
    116     -22.9532      1.00000
    117     -22.9150      1.00000
    118     -22.8510      1.00000
    119     -22.7466      1.00000
    120     -22.7233      1.00000
    121     -22.7083      1.00000
    122     -22.6491      1.00000
    123     -22.6228      1.00000
    124     -22.4891      1.00000
    125     -22.3667      1.00000
    126     -22.2639      1.00000
    127     -22.2513      1.00000
    128     -22.2364      1.00000
    129     -22.1995      1.00000
    130     -22.1863      1.00000
    131     -22.0705      1.00000
    132     -22.0314      1.00000
    133     -22.0215      1.00000
    134     -22.0071      1.00000
    135     -21.9274      1.00000
    136     -21.8986      1.00000
    137     -21.8323      1.00000
    138     -21.7870      1.00000
    139     -21.7409      1.00000
    140     -21.7035      1.00000
    141     -21.3416      1.00000
    142     -21.1737      1.00000
    143     -20.9737      1.00000
    144     -20.9354      1.00000
    145     -20.7996      1.00000
    146     -20.7203      1.00000
    147     -20.6692      1.00000
    148     -20.5378      1.00000
    149     -20.4223      1.00000
    150     -20.3826      1.00000
    151     -20.0739      1.00000
    152     -19.9096      1.00000
    153     -19.8824      1.00000
    154     -19.8686      1.00000
    155     -19.6583      1.00000
    156     -19.3989      1.00000
    157     -19.2935      1.00000
    158     -19.1805      1.00000
    159     -19.0107      1.00000
    160     -18.8794      1.00000
    161     -18.8462      1.00000
    162     -18.7998      1.00000
    163     -18.5611      1.00000
    164     -18.3882      1.00000
    165     -14.4736      1.00000
    166     -14.3186      1.00000
    167     -13.8068      1.00000
    168     -13.4420      1.00000
    169     -12.8712      1.00000
    170     -12.8069      1.00000
    171     -12.6658      1.00000
    172     -12.5298      1.00000
    173     -12.3340      1.00000
    174     -12.1819      1.00000
    175     -12.0608      1.00000
    176     -11.6374      1.00000
    177     -11.3832      1.00000
    178     -11.1885      1.00000
    179     -10.9192      1.00000
    180     -10.8325      1.00000
    181     -10.7914      1.00000
    182     -10.5927      1.00000
    183     -10.5372      1.00000
    184     -10.4831      1.00000
    185     -10.3834      1.00000
    186     -10.2793      1.00000
    187     -10.2535      1.00000
    188     -10.0626      1.00000
    189      -9.9999      1.00000
    190      -9.9918      1.00000
    191      -9.8541      1.00000
    192      -9.8286      1.00000
    193      -9.7560      1.00000
    194      -9.5823      1.00000
    195      -9.4934      1.00000
    196      -9.4532      1.00000
    197      -9.3151      1.00000
    198      -9.2765      1.00000
    199      -9.2315      1.00000
    200      -9.1745      1.00000
    201      -9.1179      1.00000
    202      -9.0762      1.00000
    203      -9.0168      1.00000
    204      -8.9578      1.00000
    205      -8.8609      1.00000
    206      -8.8444      1.00000
    207      -8.7467      1.00000
    208      -8.7241      1.00000
    209      -8.6637      1.00000
    210      -8.5515      1.00000
    211      -8.5344      1.00000
    212      -8.4581      1.00000
    213      -8.3084      1.00000
    214      -8.2699      1.00000
    215      -8.0712      1.00000
    216      -7.9810      1.00000
    217      -7.9429      1.00000
    218      -7.8622      1.00000
    219      -7.8238      1.00000
    220      -7.7910      1.00000
    221      -7.7378      1.00000
    222      -7.6854      1.00000
    223      -7.6418      1.00000
    224      -7.6046      1.00000
    225      -7.5404      1.00000
    226      -7.5152      1.00000
    227      -7.4422      1.00000
    228      -7.3724      1.00000
    229      -7.3567      1.00000
    230      -7.3095      1.00000
    231      -7.3007      1.00000
    232      -7.1897      1.00000
    233      -7.1183      1.00000
    234      -7.0372      1.00000
    235      -6.9688      1.00000
    236      -6.9667      1.00000
    237      -6.9135      1.00000
    238      -6.8700      1.00000
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    240      -6.7834      1.00000
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    242      -6.6614      1.00000
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    246      -6.4653      1.00000
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    250      -6.2972      1.00000
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    253      -6.1874      1.00000
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    255      -6.1454      1.00000
    256      -6.1121      1.00000
    257      -6.0720      1.00000
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    259      -6.0093      1.00000
    260      -5.9702      1.00000
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    263      -5.8769      1.00000
    264      -5.8679      1.00000
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    272      -5.6602      1.00000
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    281      -5.4297      1.00000
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    285      -5.3335      1.00000
    286      -5.3160      1.00000
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    289      -5.2506      1.00000
    290      -5.2314      1.00000
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    293      -5.0867      1.00000
    294      -5.0702      1.00000
    295      -5.0158      1.00000
    296      -4.9727      1.00000
    297      -4.9306      1.00000
    298      -4.8839      1.00000
    299      -4.8749      1.00000
    300      -4.8278      1.00000
    301      -4.7860      1.00000
    302      -4.7505      1.00000
    303      -4.7338      1.00000
    304      -4.6589      1.00000
    305      -4.6124      1.00000
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    307      -4.5870      1.00000
    308      -4.5423      1.00000
    309      -4.5221      1.00000
    310      -4.4827      1.00000
    311      -4.4491      1.00000
    312      -4.4170      1.00000
    313      -4.3932      1.00000
    314      -4.3920      1.00000
    315      -4.3396      1.00000
    316      -4.3051      1.00000
    317      -4.2468      1.00000
    318      -4.2254      1.00000
    319      -4.2167      1.00000
    320      -4.1772      1.00000
    321      -4.1686      1.00000
    322      -4.1609      1.00000
    323      -4.1126      1.00000
    324      -4.0677      1.00000
    325      -4.0057      1.00000
    326      -3.9953      1.00000
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    336      -3.7379      1.00000
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    350      -3.1942      1.00000
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    354      -2.9659      1.00000
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    357      -2.8868      1.00000
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    362      -2.6883      1.00000
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    365      -2.4528      1.00000
    366      -2.4275      1.00000
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    368      -2.3419      1.00000
    369      -2.3164      1.00000
    370      -2.2623      1.00000
    371      -2.1851      1.00000
    372      -1.9727      1.00000
    373      -1.9307      1.00000
    374      -1.9006      1.00000
    375      -1.8657      1.00000
    376      -1.8086      1.00000
    377      -1.7833      1.00000
    378      -1.7038      1.00000
    379      -1.6643      1.00000
    380      -1.6101      1.00000
    381      -1.4951      1.00000
    382      -1.4612      1.00000
    383      -1.4260      1.00000
    384      -1.2650      1.00000
    385      -1.0248      1.00000
    386       0.7179      0.00000
    387       2.7628      0.00000
    388       3.7936      0.00000
    389       4.1773      0.00000
    390       4.2686      0.00000
    391       4.5136      0.00000
    392       4.6159      0.00000
    393       4.7257      0.00000
    394       4.9171      0.00000
    395       5.0149      0.00000
    396       5.1043      0.00000
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    399       5.3490      0.00000
    400       5.4435      0.00000
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    411       6.0343      0.00000
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    413       6.1169      0.00000
    414       6.1641      0.00000
    415       6.1889      0.00000
    416       6.2242      0.00000
    417       6.2558      0.00000
    418       6.3914      0.00000
    419       6.4221      0.00000
    420       6.4322      0.00000
    421       6.4708      0.00000
    422       6.5376      0.00000
    423       6.5641      0.00000
    424       6.6028      0.00000
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    447       7.4596      0.00000
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    450       7.5812      0.00000
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    452       7.6535      0.00000
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    454       7.6982      0.00000
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    456       7.7156      0.00000
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    477       8.3903      0.00000
    478       8.4405      0.00000
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    519       9.7930      0.00000
    520       9.8130      0.00000
 Fermi energy:        -0.7434502219

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.8232      1.00000
      2    -140.5293      1.00000
      3    -140.4739      1.00000
      4    -138.1602      1.00000
      5    -137.7840      1.00000
      6    -136.7549      1.00000
      7    -136.5705      1.00000
      8    -136.2241      1.00000
      9    -115.5631      1.00000
     10    -106.8899      1.00000
     11    -106.8158      1.00000
     12    -106.5815      1.00000
     13    -106.3693      1.00000
     14    -106.3138      1.00000
     15    -106.2332      1.00000
     16    -106.2088      1.00000
     17    -106.0693      1.00000
     18    -106.0372      1.00000
     19    -105.6297      1.00000
     20    -105.0893      1.00000
     21    -104.8923      1.00000
     22    -104.6919      1.00000
     23    -104.4432      1.00000
     24     -95.0549      1.00000
     25     -95.0509      1.00000
     26     -95.0246      1.00000
     27     -94.7878      1.00000
     28     -94.7541      1.00000
     29     -94.7491      1.00000
     30     -94.7102      1.00000
     31     -94.6836      1.00000
     32     -94.6814      1.00000
     33     -92.4502      1.00000
     34     -92.3469      1.00000
     35     -92.3288      1.00000
     36     -92.0790      1.00000
     37     -91.9621      1.00000
     38     -91.9494      1.00000
     39     -90.9829      1.00000
     40     -90.9693      1.00000
     41     -90.9550      1.00000
     42     -90.8152      1.00000
     43     -90.7856      1.00000
     44     -90.7546      1.00000
     45     -90.4506      1.00000
     46     -90.4364      1.00000
     47     -90.4289      1.00000
     48     -71.5833      1.00000
     49     -71.4263      1.00000
     50     -71.4010      1.00000
     51     -66.6445      1.00000
     52     -66.6186      1.00000
     53     -66.5925      1.00000
     54     -66.5912      1.00000
     55     -66.5451      1.00000
     56     -66.4910      1.00000
     57     -66.3439      1.00000
     58     -66.3205      1.00000
     59     -66.2648      1.00000
     60     -66.1267      1.00000
     61     -66.1072      1.00000
     62     -66.0881      1.00000
     63     -66.0599      1.00000
     64     -66.0543      1.00000
     65     -66.0049      1.00000
     66     -65.9772      1.00000
     67     -65.9665      1.00000
     68     -65.9562      1.00000
     69     -65.9522      1.00000
     70     -65.9091      1.00000
     71     -65.9017      1.00000
     72     -65.8371      1.00000
     73     -65.8158      1.00000
     74     -65.8123      1.00000
     75     -65.7656      1.00000
     76     -65.7387      1.00000
     77     -65.7193      1.00000
     78     -65.3796      1.00000
     79     -65.3637      1.00000
     80     -65.3302      1.00000
     81     -64.8690      1.00000
     82     -64.8279      1.00000
     83     -64.7549      1.00000
     84     -64.6645      1.00000
     85     -64.6203      1.00000
     86     -64.5744      1.00000
     87     -64.4681      1.00000
     88     -64.4251      1.00000
     89     -64.3634      1.00000
     90     -64.2104      1.00000
     91     -64.1761      1.00000
     92     -64.1304      1.00000
     93     -26.0055      1.00000
     94     -25.7144      1.00000
     95     -25.5589      1.00000
     96     -25.4759      1.00000
     97     -25.0203      1.00000
     98     -24.9553      1.00000
     99     -24.9298      1.00000
    100     -24.8881      1.00000
    101     -24.6534      1.00000
    102     -24.6371      1.00000
    103     -24.5908      1.00000
    104     -24.2567      1.00000
    105     -23.9579      1.00000
    106     -23.7405      1.00000
    107     -23.6029      1.00000
    108     -23.4964      1.00000
    109     -23.2456      1.00000
    110     -23.2236      1.00000
    111     -23.1613      1.00000
    112     -23.1153      1.00000
    113     -23.0893      1.00000
    114     -23.0254      1.00000
    115     -23.0070      1.00000
    116     -22.9680      1.00000
    117     -22.9422      1.00000
    118     -22.8744      1.00000
    119     -22.7476      1.00000
    120     -22.7233      1.00000
    121     -22.7084      1.00000
    122     -22.6492      1.00000
    123     -22.6232      1.00000
    124     -22.4907      1.00000
    125     -22.3708      1.00000
    126     -22.2651      1.00000
    127     -22.2516      1.00000
    128     -22.2380      1.00000
    129     -22.1995      1.00000
    130     -22.1863      1.00000
    131     -22.0716      1.00000
    132     -22.0316      1.00000
    133     -22.0215      1.00000
    134     -22.0073      1.00000
    135     -21.9274      1.00000
    136     -21.8986      1.00000
    137     -21.8323      1.00000
    138     -21.7870      1.00000
    139     -21.7409      1.00000
    140     -21.7035      1.00000
    141     -21.3417      1.00000
    142     -21.1737      1.00000
    143     -20.9737      1.00000
    144     -20.9355      1.00000
    145     -20.7996      1.00000
    146     -20.7203      1.00000
    147     -20.6692      1.00000
    148     -20.5378      1.00000
    149     -20.4225      1.00000
    150     -20.3827      1.00000
    151     -20.0739      1.00000
    152     -19.9096      1.00000
    153     -19.8824      1.00000
    154     -19.8686      1.00000
    155     -19.6583      1.00000
    156     -19.3991      1.00000
    157     -19.2937      1.00000
    158     -19.1806      1.00000
    159     -19.0108      1.00000
    160     -18.8794      1.00000
    161     -18.8463      1.00000
    162     -18.7998      1.00000
    163     -18.5611      1.00000
    164     -18.3882      1.00000
    165     -14.4760      1.00000
    166     -14.3561      1.00000
    167     -13.8840      1.00000
    168     -13.4641      1.00000
    169     -12.8890      1.00000
    170     -12.8383      1.00000
    171     -12.7106      1.00000
    172     -12.5378      1.00000
    173     -12.3437      1.00000
    174     -12.1834      1.00000
    175     -12.0643      1.00000
    176     -11.6452      1.00000
    177     -11.4097      1.00000
    178     -11.1996      1.00000
    179     -10.9280      1.00000
    180     -10.8357      1.00000
    181     -10.8054      1.00000
    182     -10.6120      1.00000
    183     -10.5561      1.00000
    184     -10.4918      1.00000
    185     -10.3906      1.00000
    186     -10.2928      1.00000
    187     -10.2642      1.00000
    188     -10.0709      1.00000
    189     -10.0133      1.00000
    190      -9.9929      1.00000
    191      -9.8599      1.00000
    192      -9.8434      1.00000
    193      -9.7606      1.00000
    194      -9.5887      1.00000
    195      -9.4992      1.00000
    196      -9.4546      1.00000
    197      -9.3250      1.00000
    198      -9.2809      1.00000
    199      -9.2334      1.00000
    200      -9.1767      1.00000
    201      -9.1242      1.00000
    202      -9.0795      1.00000
    203      -9.0186      1.00000
    204      -8.9588      1.00000
    205      -8.8643      1.00000
    206      -8.8460      1.00000
    207      -8.7487      1.00000
    208      -8.7286      1.00000
    209      -8.6674      1.00000
    210      -8.5529      1.00000
    211      -8.5356      1.00000
    212      -8.4586      1.00000
    213      -8.3089      1.00000
    214      -8.2710      1.00000
    215      -8.0781      1.00000
    216      -7.9839      1.00000
    217      -7.9490      1.00000
    218      -7.8759      1.00000
    219      -7.8363      1.00000
    220      -7.8048      1.00000
    221      -7.7611      1.00000
    222      -7.7409      1.00000
    223      -7.6559      1.00000
    224      -7.6196      1.00000
    225      -7.5525      1.00000
    226      -7.5335      1.00000
    227      -7.4803      1.00000
    228      -7.3848      1.00000
    229      -7.3683      1.00000
    230      -7.3330      1.00000
    231      -7.3080      1.00000
    232      -7.2116      1.00000
    233      -7.1366      1.00000
    234      -7.0747      1.00000
    235      -6.9855      1.00000
    236      -6.9684      1.00000
    237      -6.9289      1.00000
    238      -6.8798      1.00000
    239      -6.8304      1.00000
    240      -6.7963      1.00000
    241      -6.7436      1.00000
    242      -6.6744      1.00000
    243      -6.6452      1.00000
    244      -6.5685      1.00000
    245      -6.4849      1.00000
    246      -6.4727      1.00000
    247      -6.4572      1.00000
    248      -6.4210      1.00000
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    250      -6.3055      1.00000
    251      -6.2409      1.00000
    252      -6.2271      1.00000
    253      -6.1953      1.00000
    254      -6.1820      1.00000
    255      -6.1524      1.00000
    256      -6.1280      1.00000
    257      -6.0846      1.00000
    258      -6.0435      1.00000
    259      -6.0153      1.00000
    260      -5.9738      1.00000
    261      -5.9672      1.00000
    262      -5.9155      1.00000
    263      -5.8800      1.00000
    264      -5.8715      1.00000
    265      -5.8264      1.00000
    266      -5.8091      1.00000
    267      -5.7939      1.00000
    268      -5.7728      1.00000
    269      -5.7426      1.00000
    270      -5.7191      1.00000
    271      -5.6957      1.00000
    272      -5.6656      1.00000
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    274      -5.5972      1.00000
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    276      -5.5512      1.00000
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    278      -5.4982      1.00000
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    280      -5.4390      1.00000
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    292      -5.1506      1.00000
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    296      -4.9782      1.00000
    297      -4.9369      1.00000
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    299      -4.8777      1.00000
    300      -4.8378      1.00000
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    318      -4.2302      1.00000
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    441       7.3142      0.00000
    442       7.3283      0.00000
    443       7.3595      0.00000
    444       7.3735      0.00000
    445       7.3900      0.00000
    446       7.4111      0.00000
    447       7.4432      0.00000
    448       7.4667      0.00000
    449       7.5153      0.00000
    450       7.5383      0.00000
    451       7.5779      0.00000
    452       7.6394      0.00000
    453       7.6528      0.00000
    454       7.6829      0.00000
    455       7.6954      0.00000
    456       7.7079      0.00000
    457       7.7432      0.00000
    458       7.7759      0.00000
    459       7.7922      0.00000
    460       7.8139      0.00000
    461       7.8386      0.00000
    462       7.9145      0.00000
    463       7.9369      0.00000
    464       7.9480      0.00000
    465       8.0043      0.00000
    466       8.0293      0.00000
    467       8.0462      0.00000
    468       8.1094      0.00000
    469       8.1283      0.00000
    470       8.1467      0.00000
    471       8.2111      0.00000
    472       8.2325      0.00000
    473       8.2587      0.00000
    474       8.2719      0.00000
    475       8.3230      0.00000
    476       8.3380      0.00000
    477       8.3783      0.00000
    478       8.4357      0.00000
    479       8.4485      0.00000
    480       8.4778      0.00000
    481       8.5103      0.00000
    482       8.5365      0.00000
    483       8.5531      0.00000
    484       8.5999      0.00000
    485       8.6466      0.00000
    486       8.6520      0.00000
    487       8.6728      0.00000
    488       8.6919      0.00000
    489       8.7219      0.00000
    490       8.7675      0.00000
    491       8.8041      0.00000
    492       8.8247      0.00000
    493       8.8675      0.00000
    494       8.9322      0.00000
    495       8.9826      0.00000
    496       8.9985      0.00000
    497       9.0075      0.00000
    498       9.0650      0.00000
    499       9.1092      0.00000
    500       9.1260      0.00000
    501       9.1432      0.00000
    502       9.1477      0.00000
    503       9.2198      0.00000
    504       9.2395      0.00000
    505       9.2797      0.00000
    506       9.2815      0.00000
    507       9.3225      0.00000
    508       9.3435      0.00000
    509       9.4201      0.00000
    510       9.4496      0.00000
    511       9.4983      0.00000
    512       9.5460      0.00000
    513       9.5601      0.00000
    514       9.5825      0.00000
    515       9.6226      0.00000
    516       9.6504      0.00000
    517       9.7344      0.00000
    518       9.7452      0.00000
    519       9.7525      0.00000
    520       9.8091      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
-79.932  16.356 -16.508  -0.031   0.006   0.103  -0.027   0.005
 16.356   3.734  -6.547   0.005  -0.002  -0.012   0.005  -0.002
-16.508  -6.547  15.594  -0.000   0.003   0.029   0.002  -0.000
 -0.031   0.005  -0.000 -74.287  -0.002   0.000 -64.742  -0.001
  0.006  -0.002   0.003  -0.002 -74.315  -0.001  -0.001 -64.787
  0.103  -0.012   0.029   0.000  -0.001 -74.273  -0.008  -0.001
 -0.027   0.005   0.002 -64.742  -0.001  -0.008 -56.477  -0.000
  0.005  -0.002  -0.000  -0.001 -64.787  -0.001  -0.000 -56.531
  0.090  -0.011   0.014  -0.008  -0.001 -64.747  -0.013  -0.001
 -0.019  -0.001  -0.002   7.849  -0.004   0.072   4.366  -0.005
  0.009   0.001  -0.013  -0.004   8.021   0.001  -0.005   4.563
  0.048  -0.019  -0.004   0.072   0.001   8.006   0.080   0.001
 -0.009  -0.036   0.026   0.073  -0.002  -0.033   0.064  -0.003
 -0.001   0.002  -0.000   0.007  -0.031  -0.002   0.006  -0.028
 -0.029  -0.028   0.016   0.015   0.006  -0.044   0.013   0.005
 -0.001  -0.000   0.001  -0.002   0.072   0.005  -0.003   0.062
 -0.002  -0.039   0.025   0.025  -0.001   0.073   0.021  -0.001
 -0.068   0.015   0.131  -0.049  -0.000   0.019  -0.045   0.000
  0.006  -0.001  -0.010  -0.004   0.021  -0.000  -0.004   0.019
 -0.044   0.010   0.128  -0.013  -0.007   0.028  -0.012  -0.007
  0.000   0.000   0.000  -0.000  -0.052  -0.006   0.000  -0.047
 -0.081   0.016   0.150  -0.025  -0.001  -0.052  -0.021  -0.001
  0.129   0.054  -0.056   0.027   0.003  -0.002   0.021   0.003
 -0.009  -0.004   0.003   0.003  -0.006   0.003   0.002  -0.004
  0.101   0.052  -0.054   0.007   0.008  -0.015   0.007   0.008
  0.001   0.000  -0.000   0.003   0.033   0.006   0.003   0.026
  0.145   0.060  -0.058   0.016   0.002   0.031   0.015   0.002
 -0.005   0.000   0.014  -0.028  -0.000  -0.017  -0.020  -0.000
 -0.002  -0.001   0.004  -0.001  -0.016   0.001  -0.001  -0.011
 -0.002  -0.001   0.004  -0.037   0.001   0.011  -0.027   0.000
 -0.001  -0.000   0.002  -0.001  -0.021   0.000  -0.001  -0.015
 -0.002   0.000   0.006   0.011  -0.000  -0.015   0.008  -0.000
 -0.001  -0.000   0.003  -0.001  -0.017  -0.000  -0.001  -0.011
 -0.001   0.001   0.006   0.037   0.000  -0.029   0.027   0.000
  0.007   0.005   0.001   0.032   0.001   0.009   0.040   0.001
  0.005   0.003  -0.001   0.001   0.013  -0.000   0.001   0.020
  0.003   0.003   0.005   0.060   0.000  -0.019   0.065  -0.000
  0.002   0.001  -0.001   0.001   0.027  -0.001   0.002   0.033
  0.003   0.002  -0.001  -0.019   0.001   0.024  -0.020   0.001
  0.003   0.002  -0.001   0.002   0.012   0.000   0.002   0.019
  0.002  -0.000  -0.005  -0.061  -0.000   0.034  -0.065  -0.000
 pseudopotential strength for first ion, spin component:           2
-79.932  16.360 -16.511  -0.031   0.006   0.102  -0.028   0.005
 16.360   3.734  -6.545   0.005  -0.002  -0.012   0.005  -0.002
-16.511  -6.545  15.598  -0.001   0.003   0.028   0.001  -0.001
 -0.031   0.005  -0.001 -74.309  -0.002   0.003 -64.760  -0.001
  0.006  -0.002   0.003  -0.002 -74.320  -0.001  -0.001 -64.791
  0.102  -0.012   0.028   0.003  -0.001 -74.290  -0.005  -0.001
 -0.028   0.005   0.001 -64.760  -0.001  -0.005 -56.493  -0.001
  0.005  -0.002  -0.001  -0.001 -64.791  -0.001  -0.001 -56.535
  0.090  -0.010   0.013  -0.005  -0.001 -64.762  -0.011  -0.001
 -0.020  -0.001  -0.002   7.837  -0.004   0.072   4.356  -0.005
  0.009   0.001  -0.013  -0.004   8.015   0.001  -0.005   4.557
  0.047  -0.019  -0.003   0.072   0.001   7.995   0.080   0.001
 -0.005  -0.036   0.026   0.073  -0.003  -0.034   0.063  -0.003
 -0.002   0.002  -0.000   0.007  -0.031  -0.003   0.006  -0.028
 -0.020  -0.030   0.017   0.015   0.006  -0.043   0.013   0.005
 -0.001  -0.000   0.001  -0.003   0.071   0.005  -0.003   0.062
  0.001  -0.039   0.025   0.024  -0.001   0.073   0.020  -0.001
 -0.070   0.015   0.132  -0.048  -0.000   0.021  -0.044   0.000
  0.006  -0.001  -0.010  -0.004   0.021  -0.000  -0.004   0.019
 -0.052   0.010   0.125  -0.014  -0.007   0.028  -0.012  -0.007
  0.000   0.000   0.000  -0.000  -0.051  -0.005   0.000  -0.046
 -0.083   0.016   0.150  -0.024  -0.001  -0.051  -0.021  -0.001
  0.130   0.055  -0.053   0.026   0.003  -0.005   0.019   0.003
 -0.009  -0.004   0.003   0.003  -0.007   0.003   0.002  -0.005
  0.108   0.052  -0.050   0.007   0.008  -0.014   0.008   0.008
  0.001   0.000  -0.000   0.003   0.032   0.006   0.003   0.025
  0.146   0.061  -0.056   0.015   0.002   0.030   0.014   0.002
 -0.005   0.000   0.013  -0.029  -0.000  -0.020  -0.020  -0.000
 -0.002  -0.001   0.004  -0.001  -0.016   0.001  -0.001  -0.011
 -0.002  -0.001   0.004  -0.036   0.001   0.010  -0.026   0.000
 -0.001  -0.000   0.002  -0.001  -0.021   0.000  -0.001  -0.015
 -0.002   0.000   0.006   0.010  -0.000  -0.014   0.007  -0.000
 -0.001  -0.000   0.003  -0.002  -0.017  -0.000  -0.001  -0.012
 -0.001   0.001   0.006   0.034   0.000  -0.027   0.024   0.000
  0.007   0.004   0.002   0.033   0.001   0.017   0.041   0.001
  0.005   0.003  -0.001   0.001   0.014   0.000   0.001   0.021
  0.003   0.003   0.005   0.053   0.001  -0.016   0.059  -0.000
  0.002   0.001  -0.001   0.001   0.025  -0.001   0.001   0.032
  0.003   0.002  -0.001  -0.016   0.001   0.021  -0.017   0.001
  0.003   0.002  -0.001   0.002   0.012   0.000   0.002   0.020
  0.002  -0.000  -0.005  -0.048  -0.000   0.029  -0.053  -0.000
 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   0.915   0.002   0.088  -0.070  -0.151  -0.093   0.076   0.163   0.002  -0.002  -0.003   0.308  -0.017   0.283   0.004
  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   0.088   0.000   3.897   0.035  -0.618  -2.050  -0.038   0.660   0.049   0.001  -0.015   0.077   0.011  -0.014  -0.014
  0.000  -0.070  -0.000   0.035   2.213  -0.001  -0.038  -0.244   0.001   0.001   0.008  -0.000  -0.028  -0.043  -0.025   0.018
  0.001  -0.151  -0.002  -0.618  -0.001   2.489   0.660   0.001  -0.541  -0.015  -0.000   0.014  -0.003  -0.030   0.016  -0.019
  0.001  -0.093  -0.000  -2.050  -0.038   0.660   2.218   0.041  -0.705  -0.053  -0.001   0.016  -0.085  -0.012   0.015   0.016
 -0.000   0.076   0.000  -0.038  -0.244   0.001   0.041   0.283  -0.000  -0.001  -0.007  -0.000   0.030   0.047   0.027  -0.020
 -0.001   0.163   0.001   0.660   0.001  -0.541  -0.705  -0.000   0.602   0.016  -0.000  -0.014   0.004   0.033  -0.017   0.020
 -0.000   0.002   0.000   0.049   0.001  -0.015  -0.053  -0.001   0.016   0.001   0.000  -0.000   0.003   0.001  -0.000  -0.001
  0.000  -0.002  -0.000   0.001   0.008  -0.000  -0.001  -0.007  -0.000   0.000   0.000   0.000  -0.001  -0.002  -0.001   0.000
 -0.000  -0.003  -0.000  -0.015  -0.000   0.014   0.016  -0.000  -0.014  -0.000   0.000   0.000  -0.001  -0.001   0.000  -0.000
  0.001   0.308  -0.001   0.077  -0.028  -0.003  -0.085   0.030   0.004   0.003  -0.001  -0.001   1.943   0.003  -0.071   0.001
 -0.000  -0.017   0.000   0.011  -0.043  -0.030  -0.012   0.047   0.033   0.001  -0.002  -0.001   0.003   2.023   0.003  -0.007
  0.001   0.283  -0.001  -0.014  -0.025   0.016   0.015   0.027  -0.017  -0.000  -0.001   0.000  -0.071   0.003   1.947  -0.001
  0.000   0.004  -0.000  -0.014   0.018  -0.019   0.016  -0.020   0.020  -0.001   0.000  -0.000   0.001  -0.007  -0.001   2.010
  0.002   0.334  -0.001  -0.059  -0.012   0.118   0.064   0.013  -0.128  -0.002  -0.000   0.003  -0.075   0.005  -0.074   0.001
  0.001  -0.072  -0.000  -0.065   0.004   0.037   0.071  -0.004  -0.040  -0.002   0.000   0.001  -0.004   0.000   0.014   0.000
 -0.000   0.005   0.000  -0.014   0.005   0.005   0.015  -0.005  -0.005  -0.000   0.000   0.000   0.000  -0.024  -0.000   0.006
  0.001  -0.066  -0.000  -0.009   0.002   0.023   0.010  -0.003  -0.025  -0.000   0.000   0.001   0.014  -0.000  -0.002   0.001
  0.000   0.000   0.000   0.002  -0.009  -0.003  -0.002   0.011   0.004   0.000  -0.000  -0.000   0.000   0.006   0.001  -0.015
  0.001  -0.083  -0.000   0.026   0.004  -0.007  -0.028  -0.004   0.008   0.001   0.000  -0.000   0.015  -0.001   0.015   0.000
  0.000  -0.010  -0.000  -0.009   0.000   0.005   0.010  -0.001  -0.006  -0.000   0.000   0.000   0.001  -0.000   0.002  -0.000
 -0.000   0.001   0.000  -0.002   0.000   0.001   0.002  -0.001  -0.001  -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  -0.004  -0.000   0.000   0.000   0.002  -0.000   0.001   0.000
 -0.000  -0.000   0.000   0.000  -0.001  -0.000  -0.000   0.001   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.001
  0.000  -0.011  -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  -0.014  -0.000   0.053   0.001   0.008  -0.047  -0.002   0.000   0.001   0.000   0.000   0.003   0.000   0.003   0.001
  0.000   0.000  -0.000   0.001   0.018  -0.002  -0.001  -0.013   0.001   0.000   0.000  -0.000   0.003   0.001   0.001   0.005
  0.001   0.006   0.000   0.086  -0.000  -0.029  -0.083  -0.000   0.029   0.002  -0.000  -0.001  -0.002   0.002   0.002   0.001
  0.000  -0.003  -0.000   0.004   0.022  -0.001  -0.004  -0.016   0.000   0.000   0.000  -0.000  -0.001  -0.002   0.002  -0.000
  0.000  -0.008  -0.000  -0.030  -0.000   0.023   0.030   0.000  -0.020  -0.001  -0.000   0.000   0.002   0.000   0.004   0.002
  0.000  -0.003  -0.000   0.005   0.020  -0.001  -0.005  -0.014   0.002   0.000   0.000  -0.000   0.000  -0.001   0.001   0.001
  0.000  -0.019  -0.000  -0.092  -0.001   0.050   0.089   0.001  -0.044  -0.002  -0.000   0.001   0.003  -0.002   0.005  -0.000
  0.000  -0.001  -0.000   0.006   0.000   0.003  -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   0.000   0.003  -0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000   0.000   0.001   0.000  -0.000
  0.000   0.000   0.000   0.008  -0.000  -0.003  -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   0.000   0.003  -0.000  -0.000  -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   0.000   0.003  -0.000  -0.000  -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  -0.000  -0.002   0.002   0.000   0.002  -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  -0.001  -0.000   0.000   0.000  -0.001  -0.000  -0.000   0.001  -0.000   0.000  -0.000  -0.003  -0.000  -0.000  -0.000
 -0.000  -0.000  -0.000   0.000   0.000  -0.000  -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  -0.003   0.001   0.000   0.003  -0.000  -0.000  -0.000  -0.005  -0.000  -0.000  -0.000
  0.000   0.002  -0.000  -0.000  -0.000   0.001   0.001   0.000  -0.001   0.000  -0.000   0.000   0.003   0.000   0.000   0.000
  0.000   0.000   0.000  -0.000  -0.000   0.000   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   0.003  -0.001  -0.000  -0.003   0.000   0.000   0.000   0.005   0.000   0.000   0.000
 -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000
 -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000  -0.000  -0.000  -0.000   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  -0.003  -0.000  -0.005   0.003   0.000   0.005  -0.000  -0.000  -0.000  -0.007  -0.000  -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   0.000   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  -0.000   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  -0.002  -0.000  -0.003   0.002   0.000   0.004  -0.000  -0.000  -0.000  -0.005  -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  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000
 -0.000   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      0.0040: real time      0.0041
    FORNL :  cpu time      0.2696: real time      0.2705
    STRESS:  cpu time      2.5931: real time      2.6001
    FORCOR:  cpu time      0.3926: real time      0.3938
    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  1008.63892  1008.63892  1008.63892
  Ewald    2010.38405  -913.38766 -6347.83693  -802.88138   624.65863  -815.41446
  Hartree 24873.08659 22056.84899 17526.94583  -700.57699   555.27464  -917.11276
  E(xc)   -4578.41899 -4578.71453 -4577.51073    -0.42481     0.22181    -0.34662
  Local  -42291.40321-36525.03812-26588.14768  1495.63075 -1178.44025  1735.43393
  n-local   445.12186   435.96978   426.77880     9.11252    -3.66312     2.85719
  augment  3755.77874  3748.86952  3757.83066     1.60080    -0.11993    -1.20441
  Kinetic 14776.56863 14766.07443 14794.78672    -2.16166     1.95639    -3.62895
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.24342    -0.73867     1.48558     0.29922    -0.11183     0.58393
  in kB      -0.17185    -0.52149     1.04879     0.21125    -0.07895     0.41225
  external pressure =        0.12 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2269.43
      direct lattice vectors                 reciprocal lattice vectors
    13.788785827  0.154840853  0.160983644     0.072061972  0.041653909 -0.000601472
    -6.755651170 11.685417942 -0.136676246    -0.000960625  0.085027204  0.000497968
     0.163135443 -0.080126342 13.996139668    -0.000838238  0.000351211  0.071460053

  length of vectors
    13.790594839 13.498388630 13.997319708     0.083236637  0.085034088  0.071465833


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.133E+03 0.110E+03 0.818E+03   -.131E+03 -.114E+03 -.817E+03   -.234E+01 0.474E+01 -.136E+01
   0.358E+02 0.395E+03 0.172E+03   -.392E+02 -.396E+03 -.170E+03   0.338E+01 0.867E+00 -.190E+01
   -.638E+02 -.271E+03 -.139E+03   0.637E+02 0.282E+03 0.140E+03   0.252E+00 -.107E+02 -.182E+01
   -.854E+03 -.503E+03 0.846E+02   0.861E+03 0.509E+03 -.838E+02   -.775E+01 -.619E+01 -.697E+00
   0.184E+03 0.206E+03 -.217E+03   -.183E+03 -.207E+03 0.215E+03   -.926E+00 0.902E+00 0.276E+01
   0.211E+02 -.368E+03 -.303E+03   -.241E+02 0.367E+03 0.305E+03   0.290E+01 0.703E+00 -.197E+01
   -.265E+03 -.127E+03 0.245E+03   0.267E+03 0.129E+03 -.246E+03   -.215E+01 -.188E+01 0.992E+00
   0.126E+01 0.333E+03 0.339E+03   -.115E+02 -.326E+03 -.330E+03   0.103E+02 -.741E+01 -.876E+01
   0.197E+02 0.308E+03 0.205E+03   -.184E+02 -.306E+03 -.203E+03   -.129E+01 -.177E+01 -.156E+01
   -.126E+03 -.203E+03 0.182E+03   0.126E+03 0.197E+03 -.184E+03   0.594E+00 0.611E+01 0.192E+01
   0.509E+02 0.325E+03 0.960E+02   -.385E+02 -.327E+03 -.988E+02   -.124E+02 0.118E+01 0.271E+01
   -.223E+03 -.660E+02 -.211E+03   0.230E+03 0.592E+02 0.209E+03   -.682E+01 0.686E+01 0.268E+01
   0.997E+01 -.270E+03 -.140E+03   -.143E+02 0.266E+03 0.140E+03   0.435E+01 0.333E+01 0.674E+00
   0.231E+03 -.436E+02 0.278E+03   -.231E+03 0.475E+02 -.270E+03   -.404E+00 -.386E+01 -.823E+01
   -.251E+03 -.132E+03 0.196E+03   0.250E+03 0.133E+03 -.203E+03   0.103E+01 -.630E+00 0.710E+01
   0.585E+01 0.216E+03 0.304E+03   -.258E+01 -.222E+03 -.305E+03   -.329E+01 0.538E+01 0.152E+01
   -.288E+03 0.135E+03 -.233E+03   0.288E+03 -.138E+03 0.237E+03   0.851E+00 0.313E+01 -.332E+01
   -.224E+03 0.835E+02 -.235E+03   0.224E+03 -.860E+02 0.228E+03   0.502E+00 0.246E+01 0.617E+01
   0.419E+03 -.257E+03 0.265E+03   -.420E+03 0.263E+03 -.251E+03   0.873E+00 -.546E+01 -.140E+02
   0.311E+03 -.934E+02 0.170E+03   -.301E+03 0.916E+02 -.177E+03   -.965E+01 0.186E+01 0.775E+01
   -.135E+02 -.324E+03 -.358E+03   0.256E+01 0.325E+03 0.360E+03   0.110E+02 -.828E+00 -.233E+01
   0.226E+03 0.178E+03 -.233E+03   -.228E+03 -.170E+03 0.238E+03   0.172E+01 -.750E+01 -.499E+01
   0.828E+02 -.307E+03 -.345E+03   -.817E+02 0.303E+03 0.332E+03   -.100E+01 0.482E+01 0.131E+02
   0.119E+03 0.756E+02 -.125E+03   -.120E+03 -.743E+02 0.130E+03   0.127E+01 -.127E+01 -.553E+01
   0.125E+03 0.695E+02 -.102E+03   -.121E+03 -.718E+02 0.985E+02   -.413E+01 0.219E+01 0.392E+01
   -.390E+02 -.759E+02 -.101E+03   0.437E+02 0.778E+02 0.976E+02   -.513E+01 -.196E+01 0.409E+01
   0.154E+03 -.121E+03 0.949E+02   -.158E+03 0.122E+03 -.904E+02   0.412E+01 -.204E+01 -.435E+01
   0.861E+02 -.761E+02 0.119E+03   -.869E+02 0.763E+02 -.125E+03   0.680E+00 -.308E+00 0.618E+01
   -.715E+02 0.118E+03 -.128E+03   0.704E+02 -.118E+03 0.133E+03   0.107E+01 0.808E+00 -.564E+01
   -.560E+02 0.125E+03 -.121E+03   0.530E+02 -.124E+03 0.116E+03   0.289E+01 -.153E+01 0.549E+01
   -.756E+02 0.767E+02 -.917E+02   0.749E+02 -.776E+02 0.903E+02   0.727E+00 0.111E+01 0.108E+01
   -.309E+02 0.201E+03 0.729E+02   0.319E+02 -.195E+03 -.695E+02   -.109E+01 -.690E+01 -.362E+01
   -.134E+03 -.188E+03 0.492E+02   0.134E+03 0.192E+03 -.464E+02   0.371E-01 -.509E+01 -.297E+01
   -.126E+03 -.529E+02 0.789E+02   0.127E+03 0.502E+02 -.785E+02   -.119E+01 0.241E+01 -.532E+00
   0.130E+03 -.509E+01 -.911E+02   -.124E+03 0.769E-01 0.899E+02   -.610E+01 0.534E+01 0.150E+01
   0.525E+02 -.899E+02 0.816E+02   -.511E+02 0.892E+02 -.878E+02   -.146E+01 0.104E+01 0.640E+01
   0.757E+02 0.945E+02 -.460E+02   -.736E+02 -.900E+02 0.481E+02   -.187E+01 -.475E+01 -.216E+01
   -.153E+03 0.217E+03 -.136E+03   0.193E+03 -.215E+03 0.139E+03   -.398E+02 -.209E+01 -.243E+01
   -.172E+03 0.201E+03 -.164E+03   0.189E+03 -.218E+03 0.160E+03   -.175E+02 0.173E+02 0.356E+01
   0.454E+02 -.114E+03 -.348E+03   -.251E+02 0.128E+03 0.371E+03   -.203E+02 -.139E+02 -.230E+02
   0.399E+02 -.175E+03 0.356E+03   -.249E+02 0.179E+03 -.382E+03   -.151E+02 -.385E+01 0.270E+02
   -.220E+03 0.178E+03 0.201E+03   0.243E+03 -.148E+03 -.212E+03   -.238E+02 -.301E+02 0.111E+02
   0.750E+02 -.168E+03 -.301E+03   -.533E+02 0.190E+03 0.320E+03   -.217E+02 -.216E+02 -.189E+02
   -.779E+02 -.108E+03 0.244E+03   0.973E+02 0.866E+02 -.262E+03   -.194E+02 0.210E+02 0.180E+02
   0.620E+02 -.202E+03 -.213E+03   -.330E+02 0.223E+03 0.221E+03   -.292E+02 -.213E+02 -.799E+01
   0.246E+03 -.232E+03 0.187E+03   -.265E+03 0.249E+03 -.190E+03   0.192E+02 -.173E+02 0.267E+01
   0.143E+03 -.171E+03 0.623E+02   -.155E+03 0.191E+03 -.547E+02   0.113E+02 -.197E+02 -.757E+01
   -.187E+03 -.240E+02 -.353E+03   0.193E+03 0.885E+01 0.379E+03   -.616E+01 0.152E+02 -.258E+02
   -.740E+02 -.122E+03 0.336E+03   0.948E+02 0.109E+03 -.359E+03   -.209E+02 0.134E+02 0.229E+02
   0.870E+02 0.148E+03 -.360E+03   -.111E+03 -.136E+03 0.381E+03   0.239E+02 -.115E+02 -.211E+02
   0.245E+02 -.219E+03 0.271E+03   -.461E+02 0.212E+03 -.288E+03   0.217E+02 0.755E+01 0.173E+02
   0.143E+03 0.153E+03 -.412E+03   -.165E+03 -.144E+03 0.441E+03   0.223E+02 -.917E+01 -.290E+02
   -.935E+02 0.378E+02 0.133E+03   0.731E+02 -.413E+02 -.136E+03   0.206E+02 0.355E+01 0.388E+01
   0.835E+02 0.121E+03 -.312E+03   -.999E+02 -.108E+03 0.336E+03   0.164E+02 -.131E+02 -.235E+02
   0.982E+02 0.163E+03 0.452E+03   -.102E+03 -.171E+03 -.477E+03   0.382E+01 0.818E+01 0.252E+02
   -.148E+03 -.868E+02 -.209E+03   0.146E+03 0.861E+02 0.230E+03   0.201E+01 0.825E+00 -.207E+02
   0.232E+02 -.227E+03 -.426E+02   -.322E+02 0.233E+03 0.464E+02   0.918E+01 -.578E+01 -.387E+01
   0.325E+03 0.109E+03 0.150E+03   -.346E+03 -.138E+03 -.157E+03   0.211E+02 0.290E+02 0.612E+01
   0.151E+02 0.503E+03 -.674E+02   -.351E+01 -.532E+03 0.828E+02   -.117E+02 0.290E+02 -.154E+02
   -.122E+03 0.293E+02 0.874E+02   0.954E+02 -.303E+02 -.863E+02   0.265E+02 0.917E+00 -.116E+01
   0.324E+03 -.182E+01 0.109E+03   -.341E+03 -.229E+02 -.106E+03   0.171E+02 0.249E+02 -.262E+01
   -.619E+02 0.410E+03 -.103E+03   0.845E+02 -.433E+03 0.124E+03   -.225E+02 0.230E+02 -.210E+02
   0.357E+03 -.147E+03 -.102E+03   -.380E+03 0.136E+03 0.129E+03   0.238E+02 0.113E+02 -.267E+02
   -.104E+03 0.379E+03 -.559E+01   0.129E+03 -.397E+03 0.177E+02   -.253E+02 0.187E+02 -.122E+02
   0.121E+03 -.393E+03 0.456E+02   -.145E+03 0.407E+03 -.661E+02   0.240E+02 -.140E+02 0.206E+02
   -.401E+03 0.537E+02 -.467E+02   0.428E+03 -.394E+02 0.365E+02   -.270E+02 -.142E+02 0.102E+02
   0.203E+03 -.318E+03 -.604E+02   -.239E+03 0.330E+03 0.598E+02   0.362E+02 -.114E+02 0.628E+00
   0.877E+02 -.379E+03 0.737E+01   -.115E+03 0.397E+03 -.215E+02   0.275E+02 -.182E+02 0.142E+02
   -.356E+03 -.297E+03 -.225E+03   0.372E+03 0.315E+03 0.241E+03   -.160E+02 -.179E+02 -.161E+02
   -.275E+03 -.108E+03 -.130E+03   0.289E+03 0.138E+03 0.125E+03   -.141E+02 -.296E+02 0.433E+01
   0.301E+03 0.287E+03 -.713E+01   -.309E+03 -.313E+03 -.504E+01   0.791E+01 0.257E+02 0.122E+02
   0.835E+02 0.219E+03 0.101E+03   -.832E+02 -.225E+03 -.109E+03   -.332E+00 0.620E+01 0.801E+01
   0.426E+02 0.180E+03 0.170E+03   -.638E+02 -.170E+03 -.168E+03   0.211E+02 -.990E+01 -.160E+01
   -.109E+03 -.264E+03 -.222E+03   0.119E+03 0.274E+03 0.229E+03   -.990E+01 -.991E+01 -.754E+01
   -.472E+02 -.318E+03 -.476E+03   0.473E+02 0.331E+03 0.499E+03   -.983E-01 -.133E+02 -.231E+02
   0.209E+03 0.187E+03 -.351E+03   -.237E+03 -.172E+03 0.375E+03   0.284E+02 -.144E+02 -.236E+02
   -.141E+03 0.375E+03 0.360E+03   0.132E+03 -.394E+03 -.389E+03   0.921E+01 0.192E+02 0.290E+02
   -.198E+03 -.229E+03 0.343E+03   0.203E+03 0.215E+03 -.372E+03   -.490E+01 0.139E+02 0.299E+02
   0.129E+03 0.284E+03 -.370E+03   -.145E+03 -.289E+03 0.399E+03   0.160E+02 0.503E+01 -.297E+02
   0.585E+02 0.387E+03 0.317E+03   -.593E+02 -.405E+03 -.332E+03   0.718E+00 0.179E+02 0.157E+02
   0.168E+03 0.969E+02 -.269E+03   -.185E+03 -.107E+03 0.302E+03   0.169E+02 0.978E+01 -.327E+02
   -.127E+03 -.131E+03 0.346E+03   0.143E+03 0.111E+03 -.372E+03   -.157E+02 0.205E+02 0.256E+02
   -.326E+03 -.727E+02 0.461E+03   0.343E+03 0.723E+02 -.486E+03   -.174E+02 0.263E+00 0.245E+02
   0.822E+01 -.145E+03 -.382E+03   0.155E+02 0.152E+03 0.410E+03   -.236E+02 -.698E+01 -.283E+02
   0.894E+02 0.237E+03 0.478E+03   -.963E+02 -.247E+03 -.502E+03   0.690E+01 0.101E+02 0.242E+02
   0.280E+03 -.972E+02 0.305E+03   -.270E+03 0.118E+03 -.321E+03   -.942E+01 -.207E+02 0.164E+02
   -.188E+03 0.617E+02 -.156E+03   0.179E+03 -.824E+02 0.144E+03   0.912E+01 0.205E+02 0.123E+02
   0.250E+03 -.722E+02 0.329E+03   -.250E+03 0.100E+03 -.347E+03   0.811E+00 -.282E+02 0.187E+02
   0.554E+02 0.323E+02 0.307E+03   -.366E+02 -.134E+02 -.321E+03   -.191E+02 -.192E+02 0.148E+02
   -.136E+03 -.319E+02 -.314E+03   0.126E+03 0.118E+02 0.334E+03   0.107E+02 0.200E+02 -.207E+02
   -.239E+03 0.921E+02 -.276E+03   0.240E+03 -.120E+03 0.287E+03   -.102E+01 0.281E+02 -.103E+02
   0.342E+03 -.341E+03 0.143E+03   -.363E+03 0.356E+03 -.152E+03   0.212E+02 -.155E+02 0.896E+01
   0.125E+03 -.491E+03 0.225E+02   -.124E+03 0.513E+03 -.249E+02   -.144E+01 -.219E+02 0.241E+01
   0.773E+02 0.182E+03 -.231E+03   -.720E+02 -.178E+03 0.226E+03   -.530E+01 -.440E+01 0.534E+01
   -.258E+03 0.493E+02 -.176E+03   0.267E+03 -.456E+02 0.173E+03   -.907E+01 -.369E+01 0.284E+01
   0.163E+03 0.188E+03 -.570E+02   -.172E+03 -.188E+03 0.301E+02   0.862E+01 0.246E+00 0.268E+02
   0.260E+03 0.201E+03 -.876E+02   -.277E+03 -.214E+03 0.656E+02   0.178E+02 0.129E+02 0.219E+02
   -.294E+03 -.476E+02 -.523E+02   0.308E+03 0.543E+02 0.269E+02   -.145E+02 -.673E+01 0.257E+02
   -.337E+03 -.561E+02 -.101E+02   0.357E+03 0.733E+02 -.165E+02   -.200E+02 -.172E+02 0.264E+02
   0.117E+03 -.202E+03 -.459E+02   -.123E+03 0.211E+03 0.181E+02   0.653E+01 -.825E+01 0.277E+02
   0.365E+03 0.332E+02 0.309E+01   -.380E+03 -.442E+02 0.256E+02   0.154E+02 0.110E+02 -.289E+02
   -.127E+03 0.375E+03 0.207E+02   0.130E+03 -.396E+03 0.357E+01   -.280E+01 0.209E+02 -.243E+02
   0.176E+03 -.339E+01 0.207E+03   -.176E+03 0.302E+01 -.203E+03   0.172E+00 0.372E+00 -.367E+01
   0.274E+03 0.419E+02 0.931E+01   -.299E+03 -.548E+02 -.127E+02   0.256E+02 0.129E+02 0.340E+01
   -.233E+03 0.350E+03 -.775E+02   0.243E+03 -.368E+03 0.855E+02   -.101E+02 0.182E+02 -.790E+01
   -.138E+03 0.514E+03 -.210E+02   0.143E+03 -.542E+03 0.264E+02   -.457E+01 0.283E+02 -.552E+01
   -.150E+03 -.288E+03 -.136E+02   0.154E+03 0.291E+03 0.418E+02   -.477E+01 -.379E+01 -.282E+02
   -.269E+03 -.259E+03 0.101E+03   0.290E+03 0.272E+03 -.804E+02   -.208E+02 -.126E+02 -.207E+02
   0.465E+02 -.375E+02 -.965E+02   -.555E+02 0.279E+02 0.997E+02   0.902E+01 0.964E+01 -.331E+01
 -----------------------------------------------------------------------------------------------
   -.131E+02 -.299E+02 0.836E+01   0.256E-12 -.462E-13 -.256E-12   0.131E+02 0.291E+02 -.833E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.92474      7.96765      7.22041        -0.006021      0.012066      0.000194
     -1.38714      5.06686      7.60433        -0.014727      0.064961     -0.061331
     -1.54656      2.71407      1.38895         0.131767     -0.047288     -0.324428
      4.32342      8.78163      8.08596         0.002703     -0.012503      0.093412
      3.97399      3.88563      6.16260         0.022938     -0.059897      0.211303
     -1.21535     10.35894     10.74917        -0.116350      0.041560      0.100226
      8.52231      6.63482      3.18437        -0.066249      0.102697     -0.033136
      8.46273      1.43854      3.19468         0.025846     -0.107905      0.002733
      8.62289      8.99207     12.69717         0.041676      0.076064     -0.096553
     -3.80857     11.47202     12.39874        -0.041785     -0.005227     -0.024950
      5.59433      8.73043     12.64492         0.038153     -0.038545     -0.067306
      8.54340      9.23211      1.80789        -0.018885      0.003381     -0.074786
      1.65700      2.81122      1.53166         0.023690     -0.007726     -0.015791
     -1.30443      2.57527     12.39891         0.019198     -0.001414     -0.001615
      9.99783      4.13594      3.38704         0.034159      0.011251     -0.034969
      5.46825      1.42867      2.86776        -0.015125     -0.013175     -0.005398
      1.71297      5.05643     10.66164         0.053533      0.056567      0.003238
      8.53530      1.30932      6.10530        -0.002463     -0.022615      0.048072
     -1.20846     10.40495      7.66135        -0.002899     -0.012462      0.021243
      5.55399      6.70934      3.18845        -0.031824      0.000129      0.019712
      1.74064     10.47464     11.07399         0.005928     -0.045453     -0.011039
     -2.70281      7.76207     10.71319        -0.023488      0.023029     -0.012428
      8.52134      6.45794      6.39115         0.010792      0.010784      0.111498
     -1.32132      5.07582     10.76064        -0.356000      0.128673      0.060645
      5.51956      1.38691      6.10700        -0.099575     -0.164206      0.289353
      5.50418      6.47162      6.44131        -0.218911      0.006266      0.197936
     -2.85192      7.67186      7.52648         0.055297     -0.099156      0.285524
      3.91144      4.12224      2.99573        -0.139681     -0.023734      0.011178
      3.32398      7.81407     10.95040        -0.088043      0.217653     -0.087023
     10.11814      3.99787      6.45799        -0.195379     -0.107099      0.475090
      3.05906      0.10912      1.69011         0.021677      0.146288     -0.353036
      1.51797      4.98359      7.52399        -0.017448      0.002714     -0.062926
      1.88781     10.47015      7.83204        -0.016383     -0.095680      0.007894
      1.95157      2.66570     12.45460        -0.081097     -0.415666     -0.126510
      5.37578      9.30817      1.76065         0.216409      0.105419      0.286206
      4.29014     11.57441     12.33566        -0.039188      0.320691     -0.064370
     10.88277      0.25244      1.51419         0.264365     -0.027523     -0.026205
     12.12324      1.11281      1.55052        -0.071121     -0.042607      0.009455
     -1.29275      8.73651     10.59338         0.016544      0.008005     -0.004835
      0.09779      5.35983     11.22901         0.139029      0.026336      0.031623
     -1.85135      6.51499      7.01893         0.008014     -0.028083      0.001368
      1.86207      6.40851      7.22010         0.002133     -0.018290      0.012952
      6.90534      1.85208      6.52451         0.057079      0.023034     -0.012159
      5.04360     10.31305     12.02563         0.069366     -0.129644     -0.009826
      6.78870      9.77034      1.94819        -0.158970     -0.045465     -0.022190
     -5.19752     10.46071     12.41407        -0.041955     -0.057324     -0.010997
      8.71028      2.97328      3.52227         0.029065      0.067530      0.004081
      4.93326      5.05035      6.80367         0.014968      0.008771     -0.029055
      4.81387      3.03292      2.45689         0.043819     -0.039249      0.009265
      2.35440      8.86156     11.45062         0.017123     -0.010479      0.000542
      0.54566      9.83498      7.30365         0.019608     -0.004484      0.007024
      9.13248      4.96488      7.12113         0.086075     -0.089178     -0.083245
      0.42237      2.56777     12.34908         0.124487      0.029447      0.009404
      2.23354      1.31400      2.17741         0.020498     -0.024733      0.006833
      7.05637      6.46752      2.47907         0.045298     -0.009342      0.010482
     11.34436      3.30145      2.74915        -0.146729      0.087315      0.182677
     -2.48353     10.93211     11.50027         0.110601     -0.063491     -0.069372
     -1.77708      3.66855     11.10328         0.015464      0.077752     -0.049733
     11.41613      4.01724      7.36707        -0.064764     -0.030938     -0.056512
      4.53194      7.44376      7.17294         0.074324     -0.098222     -0.069360
      5.17082      0.02557      6.68628         0.045926      0.161767     -0.093068
      4.46273      7.58591     11.90523         0.150692     -0.003320      0.148660
      4.88989      8.29930      2.78217         0.004757      0.016631     -0.034561
      4.43650      0.15856      2.35879         0.068132      0.006892      0.038147
     -4.12113      7.56219      6.70481        -0.122081     -0.013563     -0.093287
      2.45168      3.83493     11.58982         0.041447      0.130448     -0.082198
      2.46789      3.99398      2.57322         0.091068      0.012314      0.032362
      2.93905     11.62651     11.65788         0.082855      0.005264      0.055655
      8.95459      8.17346      3.07882         0.000792     -0.068223      0.018302
      8.89571      0.10694      7.33183         0.000727      0.085790     -0.049943
      2.44714      4.03668      6.70575        -0.019450     -0.000776      0.001864
     -4.07709      8.22384     11.53426        -0.016722      0.017740      0.006491
      9.66457      0.84723      2.13901        -0.181210      0.094716      0.107665
     -0.01390      2.99643      1.62237        -0.061789      0.002087      0.005868
      0.15666     10.76407     11.51598        -0.009977      0.003892      0.008652
     -2.28570      6.11598     11.24348         0.193884     -0.227406     -0.065134
      0.07812      4.65807      6.99557         0.042912     -0.007376      0.003788
      3.00453      9.46474      7.34188        -0.039998      0.043001     -0.011088
      4.50159      2.45016      6.70479         0.007100      0.027229     -0.035363
      7.17592      8.39701     12.25160        -0.092192     -0.003170     -0.009200
      4.41568     10.58618      2.09443        -0.003691      0.012802     -0.002228
      2.56482      1.39608     11.91299        -0.106623      0.264554      0.052546
      9.59928      5.59867      2.61117         0.037399     -0.068097      0.016997
      6.86378      6.63787      7.06337         0.141450      0.016236      0.029203
      7.09611      1.17718      2.42568         0.010504      0.005080     -0.000100
     -2.11880      8.96900      7.21536         0.039165      0.078363     -0.021963
      2.63052      6.52525     10.60580        -0.122596     -0.229691     -0.025291
      4.39914      5.50936      2.67055         0.031742      0.047518      0.012485
     11.85680      1.12335     12.19098        -0.117117     -0.203466      0.029785
     -4.40432     10.55037      2.00840        -0.041974     -0.113645      0.051652
      9.64078      2.56584      6.54746         0.055742      0.124567     -0.019479
     11.86548      3.16611     14.08571         0.014570     -0.003639      0.135821
     -1.15001     10.97393      9.23152         0.005243      0.005185     -0.019430
     -1.24568      5.15354      9.18765         0.023488     -0.006416      0.100562
      3.94729      8.33958      9.59232         0.020458      0.034474     -0.049225
      5.32820      1.41776      4.62688        -0.018789     -0.000201     -0.228641
      5.00323      8.89879      0.35770        -0.046871     -0.061603     -0.206293
      3.27532      0.19415      0.19068        -0.024067      0.003665      0.273087
     10.53613      4.44174      5.09337         0.077368      0.080214     -0.333282
      5.37983      6.69696      4.97248        -0.003913      0.017816     -0.184508
     -3.13023      7.43374      8.98241         0.022895      0.017180     -0.186905
      1.62133      4.56146      8.96835        -0.001730     -0.015850      0.056502
      3.95104      4.00000      4.58150         0.007230      0.009494     -0.175540
      3.90341     11.51029     13.90336        -0.007092     -0.014940     -0.024818
      8.76221      8.65198      0.22589        -0.005055      0.000621      0.102823
      8.62626      0.58667      4.56009        -0.002097      0.021988     -0.057984
      1.95820     10.53096      9.31883         0.011736      0.012674      0.029029
      2.37081      2.96787     13.88791         0.028428      0.033364      0.122333
      8.26250      6.26841      4.75534         0.000747     -0.011762     -0.040833
 -----------------------------------------------------------------------------------
    total drift:                               -0.070184     -0.766878      0.028401


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1002.83568525 eV

  energy  without entropy=    -1002.83568525  energy(sigma->0) =    -1002.83568525
 
 d Force =-0.1199814E-01[-0.318E-01, 0.782E-02]  d Energy =-0.1234053E-01 0.342E-03
 d Force =-0.1786516E+01[-0.192E+01,-0.165E+01]  d Ewald  =-0.9167573E+00-0.870E+00


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


    POTLOK:  cpu time      2.1852: real time      2.1912


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


 stress matrix after NEB project (eV)
     -0.24342      0.29707      0.58393
      0.29922     -0.73867     -0.11198
      0.58121     -0.11183      1.48558
  FORCES: max atom, RMS     0.524741    0.170052
  FORCE total and by dimension    1.775394    0.475090
  Stress total and by dimension    1.921833    1.485581
 Steepest descent step on ions:
 trial-energy change:    0.012341  1 .order    0.012099   -0.007879    0.032076
  (g-gl).g = 0.788E-02      g.g   = 0.788E-02  gl.gl    = 0.000E+00
 g(Force)  = 0.782E-02   g(Stress)= 0.577E-04 ortho     = 0.000E+00
 gamma     =   0.00000
 trial     =   1.00000
 opt step  =   0.19157  (harmonic =   0.19719) maximal distance =0.00074376
 next E    = -1002.848779   (d E  =  -0.00075)


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


    WAVPRE:  cpu time      0.0165: real time      0.0167
    FEWALD:  cpu time      0.0016: real time      0.0016
    GENKIN:  cpu time      0.0019: real time      0.0019

 real space projection operators:
  total allocation   :      44300.96 KBytes
  max/ min on nodes  :       1628.81        925.40

    ORTHCH:  cpu time      0.1732: real time      0.1736
    POTLOK:  cpu time      2.2182: real time      2.2241
    EDDIAG:  cpu time      0.4708: real time      0.4723
     LOOP+:  cpu time    294.8535: real time    295.6577


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




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


    TRIAL :  cpu time      2.3345: real time      2.3408
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.3413: real time      2.3476

 eigenvalue-minimisations  :  2660
 total energy-change (2. order) : 0.3647759E-04  (-0.1666349E+00)
 number of electron     771.0000151 magnetization      -1.0000000
 augmentation part      164.0947389 magnetization      -0.0621934

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.51237368
  Ewald energy   TEWEN  =     -5251.25571114
  -Hartree energ DENC   =    -64453.17235178
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.78914716
  PAW double counting   =     84673.86733127   -92108.24357358
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21658.60970591
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.83564870 eV

  energy without entropy =    -1002.83564870  energy(sigma->0) =    -1002.83564870


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




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


    TRIAL :  cpu time      3.1791: real time      3.1879
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.1803: real time      3.1892

 eigenvalue-minimisations  :  3950
 total energy-change (2. order) :-0.1584324E-01  (-0.1584324E-01)
 number of electron     771.0000151 magnetization      -1.0000000
 augmentation part      164.0947389 magnetization      -0.0621934

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.51237368
  Ewald energy   TEWEN  =     -5251.25571114
  -Hartree energ DENC   =    -64453.17235178
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.78914716
  PAW double counting   =     84673.86733127   -92108.24357358
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21658.62554916
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.85149195 eV

  energy without entropy =    -1002.85149195  energy(sigma->0) =    -1002.85149195


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




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


    TRIAL :  cpu time      3.1121: real time      3.1206
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.1129: real time      3.1220

 eigenvalue-minimisations  :  3740
 total energy-change (2. order) :-0.4324885E-03  (-0.4324893E-03)
 number of electron     771.0000151 magnetization      -1.0000000
 augmentation part      164.0947389 magnetization      -0.0621934

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.51237368
  Ewald energy   TEWEN  =     -5251.25571114
  -Hartree energ DENC   =    -64453.17235178
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.78914716
  PAW double counting   =     84673.86733127   -92108.24357358
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21658.62598164
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.85192443 eV

  energy without entropy =    -1002.85192443  energy(sigma->0) =    -1002.85192443


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




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


    TRIAL :  cpu time      3.2958: real time      3.3050
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.2968: real time      3.3063

 eigenvalue-minimisations  :  4040
 total energy-change (2. order) :-0.3739093E-04  (-0.3739055E-04)
 number of electron     771.0000151 magnetization      -1.0000000
 augmentation part      164.0947389 magnetization      -0.0621934

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.51237368
  Ewald energy   TEWEN  =     -5251.25571114
  -Hartree energ DENC   =    -64453.17235178
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.78914716
  PAW double counting   =     84673.86733127   -92108.24357358
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21658.62601903
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.85196183 eV

  energy without entropy =    -1002.85196183  energy(sigma->0) =    -1002.85196183


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




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


    TRIAL :  cpu time      3.0397: real time      3.0481
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1361: real time      0.1364
    --------------------------------------------
      LOOP:  cpu time      3.1769: real time      3.1859

 eigenvalue-minimisations  :  3730
 total energy-change (2. order) :-0.4341433E-05  (-0.4342333E-05)
 number of electron     771.0000150 magnetization      -1.0000000
 augmentation part      164.0899235 magnetization      -0.0620606

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.51237368
  Ewald energy   TEWEN  =     -5251.25571114
  -Hartree energ DENC   =    -64453.17235178
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.78914716
  PAW double counting   =     84673.86733127   -92108.24357358
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21658.62602338
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.85196617 eV

  energy without entropy =    -1002.85196617  energy(sigma->0) =    -1002.85196617


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




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


    POTLOK:  cpu time      0.4252: real time      0.4264
    SETDIJ:  cpu time      1.7450: real time      1.7496
    TRIAL :  cpu time      1.7202: real time      1.7253
    CORREC:  cpu time      3.0275: real time      3.0360
    CHARGE:  cpu time      0.1371: real time      0.1374
    --------------------------------------------
      LOOP:  cpu time      7.0559: real time      7.0760

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6426232E-02  (-0.2947488E-03)
 number of electron     771.0000150 magnetization      -1.0000000
 augmentation part      164.0860290 magnetization      -0.0620423

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.51237368
  Ewald energy   TEWEN  =     -5251.25571114
  -Hartree energ DENC   =    -64458.76304396
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.09820692
  PAW double counting   =     84662.74606954   -92096.68507045
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21653.77520613
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.84553993 eV

  energy without entropy =    -1002.84553993  energy(sigma->0) =    -1002.84553993


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




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


    POTLOK:  cpu time      0.4271: real time      0.4284
    SETDIJ:  cpu time      1.7916: real time      1.7963
    TRIAL :  cpu time      1.8529: real time      1.8583
    CORREC:  cpu time      3.1522: real time      3.1610
    CHARGE:  cpu time      0.1370: real time      0.1375
    --------------------------------------------
      LOOP:  cpu time      7.3616: real time      7.3827

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2886436E-03  (-0.1742027E-02)
 number of electron     771.0000150 magnetization      -1.0000000
 augmentation part      164.0882175 magnetization      -0.0619216

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.51237368
  Ewald energy   TEWEN  =     -5251.25571114
  -Hartree energ DENC   =    -64457.78044123
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.05412071
  PAW double counting   =     84662.38174843   -92095.96113712
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21655.07362352
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.84582858 eV

  energy without entropy =    -1002.84582858  energy(sigma->0) =    -1002.84582858


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




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


    POTLOK:  cpu time      0.4250: real time      0.4261
    SETDIJ:  cpu time      1.7732: real time      1.7778
    TRIAL :  cpu time      1.7188: real time      1.7256
    CORREC:  cpu time      3.0190: real time      3.0275
    CHARGE:  cpu time      0.1640: real time      0.1644
    --------------------------------------------
      LOOP:  cpu time      7.1008: real time      7.1226

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1842150E-02  (-0.2163403E-03)
 number of electron     771.0000150 magnetization      -1.0000000
 augmentation part      164.0858089 magnetization      -0.0620201

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.51237368
  Ewald energy   TEWEN  =     -5251.25571114
  -Hartree energ DENC   =    -64455.88709339
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.92347017
  PAW double counting   =     84667.14854969   -92101.28694599
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21656.27915535
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.84767073 eV

  energy without entropy =    -1002.84767073  energy(sigma->0) =    -1002.84767073


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




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


    POTLOK:  cpu time      0.4517: real time      0.4530
    SETDIJ:  cpu time      1.7888: real time      1.7937
    TRIAL :  cpu time      1.7467: real time      1.7517
    CORREC:  cpu time      3.0773: real time      3.0859
    CHARGE:  cpu time      0.1370: real time      0.1375
    --------------------------------------------
      LOOP:  cpu time      7.2024: real time      7.2230

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2130942E-03  (-0.1965024E-03)
 number of electron     771.0000150 magnetization      -1.0000000
 augmentation part      164.0789783 magnetization      -0.0621335

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.51237368
  Ewald energy   TEWEN  =     -5251.25571114
  -Hartree energ DENC   =    -64456.13805421
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.93020577
  PAW double counting   =     84667.95177956   -92102.13600283
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21655.98931626
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.84788382 eV

  energy without entropy =    -1002.84788382  energy(sigma->0) =    -1002.84788382


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




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


    POTLOK:  cpu time      0.4267: real time      0.4277
    SETDIJ:  cpu time      1.7630: real time      1.7678
    TRIAL :  cpu time      1.7218: real time      1.7267
    CORREC:  cpu time      3.0062: real time      3.0146
    CHARGE:  cpu time      0.1371: real time      0.1376
    --------------------------------------------
      LOOP:  cpu time      7.0559: real time      7.0755

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1976070E-03  (-0.2060899E-03)
 number of electron     771.0000150 magnetization      -1.0000000
 augmentation part      164.0783757 magnetization      -0.0622067

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.51237368
  Ewald energy   TEWEN  =     -5251.25571114
  -Hartree energ DENC   =    -64455.72506491
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.91441500
  PAW double counting   =     84667.69976139   -92101.49709944
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21656.77359761
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.84808143 eV

  energy without entropy =    -1002.84808143  energy(sigma->0) =    -1002.84808143


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




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


    POTLOK:  cpu time      0.4269: real time      0.4279
    SETDIJ:  cpu time      1.7498: real time      1.7545
    TRIAL :  cpu time      1.7344: real time      1.7395
    CORREC:  cpu time      3.0346: real time      3.0432
    CHARGE:  cpu time      0.1415: real time      0.1418
    --------------------------------------------
      LOOP:  cpu time      7.0880: real time      7.1081

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1984761E-03  (-0.1331265E-03)
 number of electron     771.0000150 magnetization      -1.0000000
 augmentation part      164.0824109 magnetization      -0.0622212

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.51237368
  Ewald energy   TEWEN  =     -5251.25571114
  -Hartree energ DENC   =    -64455.91108024
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.92581972
  PAW double counting   =     84667.57805937   -92101.38460004
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21656.58998286
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.84827991 eV

  energy without entropy =    -1002.84827991  energy(sigma->0) =    -1002.84827991


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




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


    POTLOK:  cpu time      0.4949: real time      0.4963
    SETDIJ:  cpu time      1.7743: real time      1.7789
    TRIAL :  cpu time      1.7212: real time      1.7264
    CORREC:  cpu time      3.0099: real time      3.0184
    CHARGE:  cpu time      0.1440: real time      0.1444
    --------------------------------------------
      LOOP:  cpu time      7.1453: real time      7.1656

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1348058E-03  (-0.1823875E-03)
 number of electron     771.0000150 magnetization      -1.0000000
 augmentation part      164.0901651 magnetization      -0.0622341

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.51237368
  Ewald energy   TEWEN  =     -5251.25571114
  -Hartree energ DENC   =    -64456.06430809
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.93518673
  PAW double counting   =     84667.29451679   -92101.27261302
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21656.27470128
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.84841471 eV

  energy without entropy =    -1002.84841471  energy(sigma->0) =    -1002.84841471


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




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


    POTLOK:  cpu time      0.4315: real time      0.4328
    SETDIJ:  cpu time      1.7409: real time      1.7455
    TRIAL :  cpu time      1.8054: real time      1.8107
    CORREC:  cpu time      3.1017: real time      3.1103
    CHARGE:  cpu time      0.1600: real time      0.1606
    --------------------------------------------
      LOOP:  cpu time      7.2407: real time      7.2612

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1921825E-03  (-0.3894471E-04)
 number of electron     771.0000150 magnetization      -1.0000000
 augmentation part      164.0917698 magnetization      -0.0622429

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.51237368
  Ewald energy   TEWEN  =     -5251.25571114
  -Hartree energ DENC   =    -64455.99371327
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.93668463
  PAW double counting   =     84666.47417926   -92100.66508615
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21656.13417550
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.84860689 eV

  energy without entropy =    -1002.84860689  energy(sigma->0) =    -1002.84860689


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




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


    POTLOK:  cpu time      0.4576: real time      0.4588
    SETDIJ:  cpu time      1.7387: real time      1.7434
    TRIAL :  cpu time      1.7212: real time      1.7260
    CORREC:  cpu time      3.0228: real time      3.0312
    CHARGE:  cpu time      0.1367: real time      0.1373
    --------------------------------------------
      LOOP:  cpu time      7.0782: real time      7.0980

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4307655E-04  (-0.2592467E-04)
 number of electron     771.0000150 magnetization      -1.0000000
 augmentation part      164.0920820 magnetization      -0.0622479

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.51237368
  Ewald energy   TEWEN  =     -5251.25571114
  -Hartree energ DENC   =    -64455.99192353
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.93659649
  PAW double counting   =     84666.43892105   -92100.67315468
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21656.09259346
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.84864997 eV

  energy without entropy =    -1002.84864997  energy(sigma->0) =    -1002.84864997


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




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


    POTLOK:  cpu time      0.4249: real time      0.4261
    SETDIJ:  cpu time      1.8061: real time      1.8109
    TRIAL :  cpu time      1.7285: real time      1.7337
    CORREC:  cpu time      3.0508: real time      3.0593
    CHARGE:  cpu time      0.1613: real time      0.1617
    --------------------------------------------
      LOOP:  cpu time      7.1727: real time      7.1930

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1750738E-04  (-0.2531379E-04)
 number of electron     771.0000150 magnetization      -1.0000000
 augmentation part      164.0917759 magnetization      -0.0622463

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.51237368
  Ewald energy   TEWEN  =     -5251.25571114
  -Hartree energ DENC   =    -64455.99754375
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.93598270
  PAW double counting   =     84666.56488598   -92100.80272612
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21656.08277044
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.84866748 eV

  energy without entropy =    -1002.84866748  energy(sigma->0) =    -1002.84866748


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




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


    POTLOK:  cpu time      0.4695: real time      0.4708
    SETDIJ:  cpu time      1.7295: real time      1.7342
    TRIAL :  cpu time      1.7270: real time      1.7319
    CORREC:  cpu time      3.0307: real time      3.0392
    CHARGE:  cpu time      0.1434: real time      0.1439
    --------------------------------------------
      LOOP:  cpu time      7.1008: real time      7.1212

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1232553E-04  (-0.1764064E-04)
 number of electron     771.0000150 magnetization      -1.0000000
 augmentation part      164.0912897 magnetization      -0.0622330

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.51237368
  Ewald energy   TEWEN  =     -5251.25571114
  -Hartree energ DENC   =    -64455.97725084
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.93389718
  PAW double counting   =     84666.74515877   -92100.95668363
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21656.12730544
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.84867980 eV

  energy without entropy =    -1002.84867980  energy(sigma->0) =    -1002.84867980


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




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


    POTLOK:  cpu time      0.4325: real time      0.4335
    SETDIJ:  cpu time      1.7454: real time      1.7501
    TRIAL :  cpu time      1.7867: real time      1.7920
    CORREC:  cpu time      3.1625: real time      3.1714
    CHARGE:  cpu time      0.1426: real time      0.1429
    --------------------------------------------
      LOOP:  cpu time      7.2712: real time      7.2915

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1280730E-04  (-0.9407444E-05)
 number of electron     771.0000150 magnetization      -1.0000000
 augmentation part      164.0910750 magnetization      -0.0622225

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.51237368
  Ewald energy   TEWEN  =     -5251.25571114
  -Hartree energ DENC   =    -64455.94443614
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.93194902
  PAW double counting   =     84666.81983696   -92101.00325215
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21656.18629445
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.84869261 eV

  energy without entropy =    -1002.84869261  energy(sigma->0) =    -1002.84869261


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




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


    POTLOK:  cpu time      0.4508: real time      0.4520
    SETDIJ:  cpu time      1.7340: real time      1.7382
    TRIAL :  cpu time      2.1230: real time      2.1282
    CORREC:  cpu time      3.3298: real time      3.3380
    CHARGE:  cpu time      0.1512: real time      0.1515
    --------------------------------------------
      LOOP:  cpu time      7.7896: real time      7.8092

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5939248E-05  (-0.6992169E-05)
 number of electron     771.0000150 magnetization      -1.0000000
 augmentation part      164.0908752 magnetization      -0.0622141

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.51237368
  Ewald energy   TEWEN  =     -5251.25571114
  -Hartree energ DENC   =    -64455.94401209
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.93135450
  PAW double counting   =     84666.91283458   -92101.08916132
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21656.19321837
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.84869855 eV

  energy without entropy =    -1002.84869855  energy(sigma->0) =    -1002.84869855


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




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


    POTLOK:  cpu time      0.4877: real time      0.4889
    SETDIJ:  cpu time      1.7372: real time      1.7413
    TRIAL :  cpu time      1.8861: real time      1.8908
    CORREC:  cpu time      3.3419: real time      3.3500
    CHARGE:  cpu time      0.1482: real time      0.1486
    --------------------------------------------
      LOOP:  cpu time      7.6021: real time      7.6209

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4269954E-05  (-0.5525601E-05)
 number of electron     771.0000150 magnetization      -1.0000000
 augmentation part      164.0907404 magnetization      -0.0622067

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.51237368
  Ewald energy   TEWEN  =     -5251.25571114
  -Hartree energ DENC   =    -64455.93466446
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.93050261
  PAW double counting   =     84666.98120484   -92101.14809682
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21656.21115313
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.84870282 eV

  energy without entropy =    -1002.84870282  energy(sigma->0) =    -1002.84870282


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




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


    POTLOK:  cpu time      0.6884: real time      0.6900
    SETDIJ:  cpu time      1.8083: real time      1.8126
    TRIAL :  cpu time      1.7504: real time      1.7548
    CORREC:  cpu time      3.0305: real time      3.0380
    CHARGE:  cpu time      0.1412: real time      0.1415
    --------------------------------------------
      LOOP:  cpu time      7.4197: real time      7.4381

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3515277E-05  (-0.4326568E-05)
 number of electron     771.0000150 magnetization      -1.0000000
 augmentation part      164.0906402 magnetization      -0.0622009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.51237368
  Ewald energy   TEWEN  =     -5251.25571114
  -Hartree energ DENC   =    -64455.92978293
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.92989219
  PAW double counting   =     84667.04228416   -92101.20353760
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21656.22106630
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.84870634 eV

  energy without entropy =    -1002.84870634  energy(sigma->0) =    -1002.84870634


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




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


    POTLOK:  cpu time      0.4928: real time      0.4940
    SETDIJ:  cpu time      1.7469: real time      1.7510
    TRIAL :  cpu time      1.8143: real time      1.8188
    CORREC:  cpu time      3.1544: real time      3.1622
    CHARGE:  cpu time      0.1467: real time      0.1471
    --------------------------------------------
      LOOP:  cpu time      7.3564: real time      7.3745

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2558212E-05  (-0.3582906E-05)
 number of electron     771.0000150 magnetization      -1.0000000
 augmentation part      164.0905641 magnetization      -0.0621960

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.51237368
  Ewald energy   TEWEN  =     -5251.25571114
  -Hartree energ DENC   =    -64455.92552792
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.92937809
  PAW double counting   =     84667.09199288   -92101.24895141
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21656.22910467
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.84870889 eV

  energy without entropy =    -1002.84870889  energy(sigma->0) =    -1002.84870889


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




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


    POTLOK:  cpu time      0.4557: real time      0.4568
    SETDIJ:  cpu time      1.7461: real time      1.7502
    TRIAL :  cpu time      1.7231: real time      1.7274
    CORREC:  cpu time      3.0106: real time      3.0180
    CHARGE:  cpu time      0.1367: real time      0.1370
    --------------------------------------------
      LOOP:  cpu time      7.0731: real time      7.0906

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2101937E-05  (-0.3088134E-05)
 number of electron     771.0000150 magnetization      -1.0000000
 augmentation part      164.0905031 magnetization      -0.0621919

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.51237368
  Ewald energy   TEWEN  =     -5251.25571114
  -Hartree energ DENC   =    -64455.92227468
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.92895026
  PAW double counting   =     84667.13473164   -92101.28847338
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21656.23514899
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.84871100 eV

  energy without entropy =    -1002.84871100  energy(sigma->0) =    -1002.84871100


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




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


    POTLOK:  cpu time      0.4290: real time      0.4301
    SETDIJ:  cpu time      1.7365: real time      1.7406
    TRIAL :  cpu time      1.7250: real time      1.7293
    CORREC:  cpu time      3.0504: real time      3.0579
    CHARGE:  cpu time      0.1624: real time      0.1628
    --------------------------------------------
      LOOP:  cpu time      7.1042: real time      7.1219

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1941662E-05  (-0.2693698E-05)
 number of electron     771.0000150 magnetization      -1.0000000
 augmentation part      164.0904536 magnetization      -0.0621882

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.51237368
  Ewald energy   TEWEN  =     -5251.25571114
  -Hartree energ DENC   =    -64455.91960773
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.92857803
  PAW double counting   =     84667.17247542   -92101.32363459
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21656.24002820
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.84871294 eV

  energy without entropy =    -1002.84871294  energy(sigma->0) =    -1002.84871294


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




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


    POTLOK:  cpu time      0.4594: real time      0.4605
    SETDIJ:  cpu time      1.8016: real time      1.8058
    TRIAL :  cpu time      1.7652: real time      1.7697
    CORREC:  cpu time      3.0678: real time      3.0753
    CHARGE:  cpu time      0.1367: real time      0.1370
    --------------------------------------------
      LOOP:  cpu time      7.2316: real time      7.2497

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1813984E-05  (-0.2365423E-05)
 number of electron     771.0000150 magnetization      -1.0000000
 augmentation part      164.0904129 magnetization      -0.0621849

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.51237368
  Ewald energy   TEWEN  =     -5251.25571114
  -Hartree energ DENC   =    -64455.91745499
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.92825269
  PAW double counting   =     84667.20616114   -92101.35521456
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21656.24396318
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.84871475 eV

  energy without entropy =    -1002.84871475  energy(sigma->0) =    -1002.84871475


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




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


    POTLOK:  cpu time      0.4280: real time      0.4291
    SETDIJ:  cpu time      1.7482: real time      1.7524
    TRIAL :  cpu time      1.7304: real time      1.7347
    CORREC:  cpu time      3.1607: real time      3.1684
    CHARGE:  cpu time      0.1554: real time      0.1557
    --------------------------------------------
      LOOP:  cpu time      7.2238: real time      7.2417

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1692984E-05  (-0.2079825E-05)
 number of electron     771.0000150 magnetization      -1.0000000
 augmentation part      164.0903790 magnetization      -0.0621821

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.51237368
  Ewald energy   TEWEN  =     -5251.25571114
  -Hartree energ DENC   =    -64455.91572487
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.92796676
  PAW double counting   =     84667.23639033   -92101.38369329
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21656.24715952
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.84871644 eV

  energy without entropy =    -1002.84871644  energy(sigma->0) =    -1002.84871644


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




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


    POTLOK:  cpu time      0.5015: real time      0.5027
    SETDIJ:  cpu time      1.7412: real time      1.7454
    TRIAL :  cpu time      1.7654: real time      1.7698
    CORREC:  cpu time      3.0101: real time      3.0175
    CHARGE:  cpu time      0.1367: real time      0.1371
    --------------------------------------------
      LOOP:  cpu time      7.1559: real time      7.1737

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1561566E-05  (-0.1822874E-05)
 number of electron     771.0000150 magnetization      -1.0000000
 augmentation part      164.0903507 magnetization      -0.0621797

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.51237368
  Ewald energy   TEWEN  =     -5251.25571114
  -Hartree energ DENC   =    -64455.91434200
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.92771481
  PAW double counting   =     84667.26353691   -92101.40936087
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21656.24977101
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.84871801 eV

  energy without entropy =    -1002.84871801  energy(sigma->0) =    -1002.84871801


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




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


    POTLOK:  cpu time      0.4289: real time      0.4299
    SETDIJ:  cpu time      1.7422: real time      1.7463
    TRIAL :  cpu time      1.7266: real time      1.7310
    CORREC:  cpu time      3.0062: real time      3.0136
    CHARGE:  cpu time      0.1371: real time      0.1374
    --------------------------------------------
      LOOP:  cpu time      7.0422: real time      7.0594

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1409528E-05  (-0.1594755E-05)
 number of electron     771.0000150 magnetization      -1.0000000
 augmentation part      164.0903271 magnetization      -0.0621777

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.51237368
  Ewald energy   TEWEN  =     -5251.25571114
  -Hartree energ DENC   =    -64455.91323270
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.92749274
  PAW double counting   =     84667.28780016   -92101.43236805
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21656.25191571
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.84871942 eV

  energy without entropy =    -1002.84871942  energy(sigma->0) =    -1002.84871942


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




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


    POTLOK:  cpu time      0.4265: real time      0.4275
    SETDIJ:  cpu time      1.7545: real time      1.7586
    TRIAL :  cpu time      1.8956: real time      1.9003
    CORREC:  cpu time      3.1109: real time      3.1185
    CHARGE:  cpu time      0.1375: real time      0.1378
    --------------------------------------------
      LOOP:  cpu time      7.3257: real time      7.3439

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1253531E-05  (-0.1393903E-05)
 number of electron     771.0000150 magnetization      -1.0000000
 augmentation part      164.0903072 magnetization      -0.0621759

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.51237368
  Ewald energy   TEWEN  =     -5251.25571114
  -Hartree energ DENC   =    -64455.91233648
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.92729664
  PAW double counting   =     84667.30941368   -92101.45290900
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21656.25368966
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.84872067 eV

  energy without entropy =    -1002.84872067  energy(sigma->0) =    -1002.84872067


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




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


    POTLOK:  cpu time      0.4296: real time      0.4306
    SETDIJ:  cpu time      1.7331: real time      1.7372
    TRIAL :  cpu time      1.8311: real time      1.8356
    CORREC:  cpu time      3.0569: real time      3.0643
    CHARGE:  cpu time      0.1374: real time      0.1377
    --------------------------------------------
      LOOP:  cpu time      7.1891: real time      7.2067

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1090157E-05  (-0.1256340E-05)
 number of electron     771.0000150 magnetization      -1.0000000
 augmentation part      164.0902906 magnetization      -0.0621742

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.51237368
  Ewald energy   TEWEN  =     -5251.25571114
  -Hartree energ DENC   =    -64455.91161077
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.92712355
  PAW double counting   =     84667.32866471   -92101.47125201
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21656.25515139
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.84872176 eV

  energy without entropy =    -1002.84872176  energy(sigma->0) =    -1002.84872176


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




--------------------------------------- Iteration      3(  30)  ---------------------------------------


    POTLOK:  cpu time      0.4864: real time      0.4876
    SETDIJ:  cpu time      1.7531: real time      1.7572
    TRIAL :  cpu time      1.7640: real time      1.7684
    CORREC:  cpu time      3.0310: real time      3.0383
    CHARGE:  cpu time      0.1380: real time      0.1383
    --------------------------------------------
      LOOP:  cpu time      7.1733: real time      7.1912

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9771175E-06  (-0.1163773E-05)
 number of electron     771.0000150 magnetization      -1.0000000
 augmentation part      164.0902765 magnetization      -0.0621728

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.51237368
  Ewald energy   TEWEN  =     -5251.25571114
  -Hartree energ DENC   =    -64455.91102122
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.92696840
  PAW double counting   =     84667.34627058   -92101.48810426
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21656.25634038
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.84872274 eV

  energy without entropy =    -1002.84872274  energy(sigma->0) =    -1002.84872274


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




--------------------------------------- Iteration      3(  31)  ---------------------------------------


    POTLOK:  cpu time      0.4300: real time      0.4310
    SETDIJ:  cpu time      1.7435: real time      1.7476
    TRIAL :  cpu time      1.7239: real time      1.7282
    CORREC:  cpu time      3.0184: real time      3.0257
    CHARGE:  cpu time      0.1371: real time      0.1374
    --------------------------------------------
      LOOP:  cpu time      7.0538: real time      7.0712

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9079231E-06  (-0.1108879E-05)
 number of electron     771.0000150 magnetization      -1.0000000
 augmentation part      164.0902645 magnetization      -0.0621716

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.51237368
  Ewald energy   TEWEN  =     -5251.25571114
  -Hartree energ DENC   =    -64455.91051907
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.92682612
  PAW double counting   =     84667.36273121   -92101.50393748
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21656.25732857
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.84872364 eV

  energy without entropy =    -1002.84872364  energy(sigma->0) =    -1002.84872364


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




--------------------------------------- Iteration      3(  32)  ---------------------------------------


    POTLOK:  cpu time      0.4407: real time      0.4417
    SETDIJ:  cpu time      1.7478: real time      1.7519
    TRIAL :  cpu time      1.7870: real time      1.7914
    CORREC:  cpu time      3.1272: real time      3.1348
    CHARGE:  cpu time      0.1369: real time      0.1372
    --------------------------------------------
      LOOP:  cpu time      7.2401: real time      7.2581

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8762145E-06  (-0.1086094E-05)
 number of electron     771.0000150 magnetization      -1.0000000
 augmentation part      164.0902544 magnetization      -0.0621705

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.51237368
  Ewald energy   TEWEN  =     -5251.25571114
  -Hartree energ DENC   =    -64455.91007505
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.92669280
  PAW double counting   =     84667.37847467   -92101.51917282
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21656.25814827
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.84872452 eV

  energy without entropy =    -1002.84872452  energy(sigma->0) =    -1002.84872452


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




--------------------------------------- Iteration      3(  33)  ---------------------------------------


    POTLOK:  cpu time      0.4296: real time      0.4307
    SETDIJ:  cpu time      1.7675: real time      1.7717
    TRIAL :  cpu time      1.7526: real time      1.7570
    CORREC:  cpu time      3.0366: real time      3.0440
    CHARGE:  cpu time      0.1457: real time      0.1461
    --------------------------------------------
      LOOP:  cpu time      7.1329: real time      7.1507

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8770294E-06  (-0.1074990E-05)
 number of electron     771.0000150 magnetization      -1.0000000
 augmentation part      164.0902458 magnetization      -0.0621696

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.51237368
  Ewald energy   TEWEN  =     -5251.25571114
  -Hartree energ DENC   =    -64455.90964000
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.92656403
  PAW double counting   =     84667.39386204   -92101.53416236
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21656.25885325
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.84872540 eV

  energy without entropy =    -1002.84872540  energy(sigma->0) =    -1002.84872540


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




--------------------------------------- Iteration      3(  34)  ---------------------------------------


    POTLOK:  cpu time      0.4922: real time      0.4934
    SETDIJ:  cpu time      1.8188: real time      1.8231
    TRIAL :  cpu time      1.7594: real time      1.7638
    CORREC:  cpu time      3.0647: real time      3.0721
    CHARGE:  cpu time      0.1372: real time      0.1375
    --------------------------------------------
      LOOP:  cpu time      7.2730: real time      7.2910

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8868228E-06  (-0.1073384E-05)
 number of electron     771.0000150 magnetization      -1.0000000
 augmentation part      164.0902384 magnetization      -0.0621688

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.51237368
  Ewald energy   TEWEN  =     -5251.25571114
  -Hartree energ DENC   =    -64455.90921104
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.92643891
  PAW double counting   =     84667.40902689   -92101.54902982
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21656.25945536
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.84872628 eV

  energy without entropy =    -1002.84872628  energy(sigma->0) =    -1002.84872628


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




--------------------------------------- Iteration      3(  35)  ---------------------------------------


    POTLOK:  cpu time      0.4300: real time      0.4310
    SETDIJ:  cpu time      1.7542: real time      1.7583
    TRIAL :  cpu time      1.7278: real time      1.7321
    CORREC:  cpu time      3.0161: real time      3.0234
    CHARGE:  cpu time      0.1369: real time      0.1372
    --------------------------------------------
      LOOP:  cpu time      7.0658: real time      7.0832

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9009236E-06  (-0.1074245E-05)
 number of electron     771.0000150 magnetization      -1.0000000
 augmentation part      164.0902321 magnetization      -0.0621680

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.51237368
  Ewald energy   TEWEN  =     -5251.25571114
  -Hartree energ DENC   =    -64455.90876039
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.92631572
  PAW double counting   =     84667.42406525   -92101.56384865
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21656.26000326
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.84872719 eV

  energy without entropy =    -1002.84872719  energy(sigma->0) =    -1002.84872719


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




--------------------------------------- Iteration      3(  36)  ---------------------------------------


    POTLOK:  cpu time      0.4317: real time      0.4327
    SETDIJ:  cpu time      1.7386: real time      1.7427
    TRIAL :  cpu time      1.7503: real time      1.7547
    CORREC:  cpu time      3.1421: real time      3.1498
    CHARGE:  cpu time      0.1585: real time      0.1589
    --------------------------------------------
      LOOP:  cpu time      7.2221: real time      7.2399

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9160140E-06  (-0.1071532E-05)
 number of electron     771.0000150 magnetization      -1.0000000
 augmentation part      164.0902267 magnetization      -0.0621673

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.51237368
  Ewald energy   TEWEN  =     -5251.25571114
  -Hartree energ DENC   =    -64455.90830763
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.92619510
  PAW double counting   =     84667.43900677   -92101.57865059
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21656.26047590
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.84872810 eV

  energy without entropy =    -1002.84872810  energy(sigma->0) =    -1002.84872810


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




--------------------------------------- Iteration      3(  37)  ---------------------------------------


    POTLOK:  cpu time      0.4849: real time      0.4861
    SETDIJ:  cpu time      1.8107: real time      1.8150
    TRIAL :  cpu time      1.7264: real time      1.7307
    CORREC:  cpu time      3.1795: real time      3.1879
    CHARGE:  cpu time      0.1513: real time      0.1517
    --------------------------------------------
      LOOP:  cpu time      7.3539: real time      7.3727

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9249488E-06  (-0.1050053E-05)
 number of electron     771.0000150 magnetization      -1.0000000
 augmentation part      164.0902221 magnetization      -0.0621667

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.51237368
  Ewald energy   TEWEN  =     -5251.25571114
  -Hartree energ DENC   =    -64455.90783125
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.92607638
  PAW double counting   =     84667.45377606   -92101.59333828
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21656.26091607
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.84872903 eV

  energy without entropy =    -1002.84872903  energy(sigma->0) =    -1002.84872903


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




--------------------------------------- Iteration      3(  38)  ---------------------------------------


    POTLOK:  cpu time      0.4479: real time      0.4490
    SETDIJ:  cpu time      1.8275: real time      1.8319
    TRIAL :  cpu time      1.7883: real time      1.7928
    CORREC:  cpu time      3.1466: real time      3.1543
    CHARGE:  cpu time      0.1482: real time      0.1486
    --------------------------------------------
      LOOP:  cpu time      7.3596: real time      7.3777

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9113282E-06  (-0.1017412E-05)
 number of electron     771.0000150 magnetization      -1.0000000
 augmentation part      164.0902180 magnetization      -0.0621662

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.51237368
  Ewald energy   TEWEN  =     -5251.25571114
  -Hartree energ DENC   =    -64455.90737812
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.92596285
  PAW double counting   =     84667.46810163   -92101.60763903
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21656.26128141
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.84872994 eV

  energy without entropy =    -1002.84872994  energy(sigma->0) =    -1002.84872994


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




--------------------------------------- Iteration      3(  39)  ---------------------------------------


    POTLOK:  cpu time      0.4303: real time      0.4313
    SETDIJ:  cpu time      1.7707: real time      1.7749
    TRIAL :  cpu time      1.7391: real time      1.7435
    CORREC:  cpu time      3.0228: real time      3.0302
    CHARGE:  cpu time      0.1369: real time      0.1372
    --------------------------------------------
      LOOP:  cpu time      7.1006: real time      7.1184

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8824427E-06  (-0.9775609E-06)
 number of electron     771.0000150 magnetization      -1.0000000
 augmentation part      164.0902147 magnetization      -0.0621657

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.51237368
  Ewald energy   TEWEN  =     -5251.25571114
  -Hartree energ DENC   =    -64455.90689400
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.92585264
  PAW double counting   =     84667.48178636   -92101.62131794
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21656.26166202
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.84873082 eV

  energy without entropy =    -1002.84873082  energy(sigma->0) =    -1002.84873082


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




--------------------------------------- Iteration      3(  40)  ---------------------------------------


    POTLOK:  cpu time      0.4312: real time      0.4322
    SETDIJ:  cpu time      1.7400: real time      1.7441
    TRIAL :  cpu time      1.7922: real time      1.7966
    CORREC:  cpu time      3.0664: real time      3.0739
    CHARGE:  cpu time      0.1441: real time      0.1445
    --------------------------------------------
      LOOP:  cpu time      7.1746: real time      7.1924

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8433126E-06  (-0.9405061E-06)
 number of electron     771.0000150 magnetization      -1.0000000
 augmentation part      164.0902116 magnetization      -0.0621653

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.51237368
  Ewald energy   TEWEN  =     -5251.25571114
  -Hartree energ DENC   =    -64455.90645841
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.92575020
  PAW double counting   =     84667.49468065   -92101.63424444
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21656.26196381
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.84873166 eV

  energy without entropy =    -1002.84873166  energy(sigma->0) =    -1002.84873166


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




--------------------------------------- Iteration      3(  41)  ---------------------------------------


    POTLOK:  cpu time      0.5067: real time      0.5079
    SETDIJ:  cpu time      1.7598: real time      1.7640
    TRIAL :  cpu time      1.7211: real time      1.7254
    CORREC:  cpu time      3.0050: real time      3.0123
    CHARGE:  cpu time      0.1528: real time      0.1531
    --------------------------------------------
      LOOP:  cpu time      7.1461: real time      7.1639

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8079951E-06  (-0.8962311E-06)
 number of electron     771.0000150 magnetization      -1.0000000
 augmentation part      164.0902093 magnetization      -0.0621649

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.51237368
  Ewald energy   TEWEN  =     -5251.25571114
  -Hartree energ DENC   =    -64455.90596003
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.92564974
  PAW double counting   =     84667.50680847   -92101.64639278
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21656.26234201
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.84873247 eV

  energy without entropy =    -1002.84873247  energy(sigma->0) =    -1002.84873247


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




--------------------------------------- Iteration      3(  42)  ---------------------------------------


    POTLOK:  cpu time      0.4326: real time      0.4336
    SETDIJ:  cpu time      1.7892: real time      1.7934
    TRIAL :  cpu time      1.8425: real time      1.8470
    CORREC:  cpu time      3.1124: real time      3.1200
    CHARGE:  cpu time      0.1604: real time      0.1608
    --------------------------------------------
      LOOP:  cpu time      7.3380: real time      7.3561

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7594499E-06  (-0.8568078E-06)
 number of electron     771.0000150 magnetization      -1.0000000
 augmentation part      164.0902068 magnetization      -0.0621645

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.51237368
  Ewald energy   TEWEN  =     -5251.25571114
  -Hartree energ DENC   =    -64455.90556371
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.92555937
  PAW double counting   =     84667.51812402   -92101.65777702
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21656.26258004
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.84873323 eV

  energy without entropy =    -1002.84873323  energy(sigma->0) =    -1002.84873323


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




--------------------------------------- Iteration      3(  43)  ---------------------------------------


    POTLOK:  cpu time      0.4432: real time      0.4443
    SETDIJ:  cpu time      1.7414: real time      1.7455
    TRIAL :  cpu time      1.7801: real time      1.7846
    CORREC:  cpu time      3.0522: real time      3.0597
    CHARGE:  cpu time      0.1375: real time      0.1379
    --------------------------------------------
      LOOP:  cpu time      7.1553: real time      7.1731

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7061753E-06  (-0.8393787E-06)
 number of electron     771.0000150 magnetization      -1.0000000
 augmentation part      164.0902055 magnetization      -0.0621642

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.51237368
  Ewald energy   TEWEN  =     -5251.25571114
  -Hartree energ DENC   =    -64455.90505441
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.92547030
  PAW double counting   =     84667.52843594   -92101.66811045
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21656.26297947
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.84873394 eV

  energy without entropy =    -1002.84873394  energy(sigma->0) =    -1002.84873394


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




--------------------------------------- Iteration      3(  44)  ---------------------------------------


    POTLOK:  cpu time      0.4320: real time      0.4330
    SETDIJ:  cpu time      1.7465: real time      1.7506
    TRIAL :  cpu time      1.7430: real time      1.7473
    CORREC:  cpu time      3.0478: real time      3.0552
    CHARGE:  cpu time      0.1594: real time      0.1598
    --------------------------------------------
      LOOP:  cpu time      7.1300: real time      7.1473

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6799528E-06  (-0.8427547E-06)
 number of electron     771.0000150 magnetization      -1.0000000
 augmentation part      164.0902036 magnetization      -0.0621639

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.51237368
  Ewald energy   TEWEN  =     -5251.25571114
  -Hartree energ DENC   =    -64455.90472604
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.92539319
  PAW double counting   =     84667.53820835   -92101.67799856
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21656.26311571
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.84873462 eV

  energy without entropy =    -1002.84873462  energy(sigma->0) =    -1002.84873462


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




--------------------------------------- Iteration      3(  45)  ---------------------------------------


    POTLOK:  cpu time      0.4620: real time      0.4631
    SETDIJ:  cpu time      1.7410: real time      1.7451
    TRIAL :  cpu time      1.7471: real time      1.7515
    CORREC:  cpu time      3.0329: real time      3.0403
    CHARGE:  cpu time      0.1683: real time      0.1707
    --------------------------------------------
      LOOP:  cpu time      7.1523: real time      7.1718

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6893824E-06  (-0.8400580E-06)
 number of electron     771.0000150 magnetization      -1.0000000
 augmentation part      164.0902037 magnetization      -0.0621637

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.51237368
  Ewald energy   TEWEN  =     -5251.25571114
  -Hartree energ DENC   =    -64455.90417732
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.92530960
  PAW double counting   =     84667.54755331   -92101.68737501
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21656.26355004
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.84873531 eV

  energy without entropy =    -1002.84873531  energy(sigma->0) =    -1002.84873531


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




--------------------------------------- Iteration      3(  46)  ---------------------------------------


    POTLOK:  cpu time      0.4992: real time      0.5026
    SETDIJ:  cpu time      1.7548: real time      1.7601
    TRIAL :  cpu time      1.8464: real time      1.8509
    CORREC:  cpu time      3.1288: real time      3.1364
    CHARGE:  cpu time      0.1462: real time      0.1466
    --------------------------------------------
      LOOP:  cpu time      7.3766: real time      7.3978

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6925693E-06  (-0.8477003E-06)
 number of electron     771.0000150 magnetization      -1.0000000
 augmentation part      164.0902020 magnetization      -0.0621633

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.51237368
  Ewald energy   TEWEN  =     -5251.25571114
  -Hartree energ DENC   =    -64455.90391273
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.92523848
  PAW double counting   =     84667.55703385   -92101.69705764
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21656.26354211
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.84873600 eV

  energy without entropy =    -1002.84873600  energy(sigma->0) =    -1002.84873600


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




--------------------------------------- Iteration      3(  47)  ---------------------------------------


    POTLOK:  cpu time      0.4602: real time      0.4613
    SETDIJ:  cpu time      1.7287: real time      1.7328
    TRIAL :  cpu time      1.7271: real time      1.7314
    CORREC:  cpu time      3.0186: real time      3.0259
    CHARGE:  cpu time      0.1373: real time      0.1376
    --------------------------------------------
      LOOP:  cpu time      7.0727: real time      7.0903

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7117342E-06  (-0.8545016E-06)
 number of electron     771.0000150 magnetization      -1.0000000
 augmentation part      164.0902040 magnetization      -0.0621630

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.51237368
  Ewald energy   TEWEN  =     -5251.25571114
  -Hartree energ DENC   =    -64455.90324610
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.92515257
  PAW double counting   =     84667.56610520   -92101.70615293
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21656.26409960
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.84873671 eV

  energy without entropy =    -1002.84873671  energy(sigma->0) =    -1002.84873671


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




--------------------------------------- Iteration      3(  48)  ---------------------------------------


    POTLOK:  cpu time      0.4321: real time      0.4331
    SETDIJ:  cpu time      1.7442: real time      1.7483
    TRIAL :  cpu time      1.7444: real time      1.7487
    CORREC:  cpu time      3.0701: real time      3.0776
    CHARGE:  cpu time      0.1411: real time      0.1414
    --------------------------------------------
      LOOP:  cpu time      7.1327: real time      7.1503

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7351045E-06  (-0.8420666E-06)
 number of electron     771.0000150 magnetization      -1.0000000
 augmentation part      164.0902019 magnetization      -0.0621627

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.51237368
  Ewald energy   TEWEN  =     -5251.25571114
  -Hartree energ DENC   =    -64455.90311277
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.92508737
  PAW double counting   =     84667.57584145   -92101.71624318
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21656.26381446
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.84873745 eV

  energy without entropy =    -1002.84873745  energy(sigma->0) =    -1002.84873745


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




--------------------------------------- Iteration      3(  49)  ---------------------------------------


    POTLOK:  cpu time      0.4668: real time      0.4679
    SETDIJ:  cpu time      1.7690: real time      1.7732
    TRIAL :  cpu time      1.8383: real time      1.8428
    CORREC:  cpu time      3.1218: real time      3.1294
    CHARGE:  cpu time      0.1387: real time      0.1390
    --------------------------------------------
      LOOP:  cpu time      7.3354: real time      7.3536

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7343042E-06  (-0.8115511E-06)
 number of electron     771.0000150 magnetization      -1.0000000
 augmentation part      164.0902065 magnetization      -0.0621623

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.51237368
  Ewald energy   TEWEN  =     -5251.25571114
  -Hartree energ DENC   =    -64455.90217588
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.92499163
  PAW double counting   =     84667.58465618   -92101.72500375
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21656.26471052
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.84873818 eV

  energy without entropy =    -1002.84873818  energy(sigma->0) =    -1002.84873818


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




--------------------------------------- Iteration      3(  50)  ---------------------------------------


    POTLOK:  cpu time      0.4658: real time      0.4669
    SETDIJ:  cpu time      1.7615: real time      1.7657
    TRIAL :  cpu time      1.7497: real time      1.7541
    CORREC:  cpu time      3.3032: real time      3.3112
    CHARGE:  cpu time      0.1440: real time      0.1444
    --------------------------------------------
      LOOP:  cpu time      7.4251: real time      7.4432

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7108465E-06  (-0.7677568E-06)
 number of electron     771.0000150 magnetization      -1.0000000
 augmentation part      164.0902035 magnetization      -0.0621620

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.51237368
  Ewald energy   TEWEN  =     -5251.25571114
  -Hartree energ DENC   =    -64455.90231406
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.92494074
  PAW double counting   =     84667.59413764   -92101.73505108
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21656.26395628
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.84873889 eV

  energy without entropy =    -1002.84873889  energy(sigma->0) =    -1002.84873889


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




--------------------------------------- Iteration      3(  51)  ---------------------------------------


    POTLOK:  cpu time      0.4741: real time      0.4752
    SETDIJ:  cpu time      1.7631: real time      1.7672
    TRIAL :  cpu time      1.7612: real time      1.7656
    CORREC:  cpu time      3.0136: real time      3.0209
    CHARGE:  cpu time      0.1386: real time      0.1390
    --------------------------------------------
      LOOP:  cpu time      7.1518: real time      7.1691

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6620103E-06  (-0.7381329E-06)
 number of electron     771.0000150 magnetization      -1.0000000
 augmentation part      164.0902099 magnetization      -0.0621615

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.51237368
  Ewald energy   TEWEN  =     -5251.25571114
  -Hartree energ DENC   =    -64455.90107133
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.92483885
  PAW double counting   =     84667.60157173   -92101.74228278
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21656.26530017
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.84873955 eV

  energy without entropy =    -1002.84873955  energy(sigma->0) =    -1002.84873955


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




--------------------------------------- Iteration      3(  52)  ---------------------------------------


    POTLOK:  cpu time      0.4290: real time      0.4300
    SETDIJ:  cpu time      1.7512: real time      1.7553
    TRIAL :  cpu time      1.7379: real time      1.7422
    CORREC:  cpu time      3.0484: real time      3.0558
    CHARGE:  cpu time      0.1368: real time      0.1371
    --------------------------------------------
      LOOP:  cpu time      7.1039: real time      7.1215

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6521877E-06  (-0.6670633E-06)
 number of electron     771.0000150 magnetization      -1.0000000
 augmentation part      164.0902077 magnetization      -0.0621612

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.51237368
  Ewald energy   TEWEN  =     -5251.25571114
  -Hartree energ DENC   =    -64455.90138382
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.92479997
  PAW double counting   =     84667.61023029   -92101.75163374
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21656.26425705
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.84874020 eV

  energy without entropy =    -1002.84874020  energy(sigma->0) =    -1002.84874020


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




--------------------------------------- Iteration      3(  53)  ---------------------------------------


    POTLOK:  cpu time      0.4310: real time      0.4320
    SETDIJ:  cpu time      1.7794: real time      1.7836
    TRIAL :  cpu time      1.8268: real time      1.8313
    CORREC:  cpu time      3.1198: real time      3.1274
    CHARGE:  cpu time      0.1373: real time      0.1376
    --------------------------------------------
      LOOP:  cpu time      7.2950: real time      7.3129

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5624170E-06  (-0.5843665E-06)
 number of electron     771.0000150 magnetization      -1.0000000
 augmentation part      164.0902131 magnetization      -0.0621607

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.51237368
  Ewald energy   TEWEN  =     -5251.25571114
  -Hartree energ DENC   =    -64455.90010505
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.92470310
  PAW double counting   =     84667.61640450   -92101.75760411
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21656.26564336
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.84874077 eV

  energy without entropy =    -1002.84874077  energy(sigma->0) =    -1002.84874077


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




--------------------------------------- Iteration      3(  54)  ---------------------------------------


    POTLOK:  cpu time      0.4339: real time      0.4349
    SETDIJ:  cpu time      1.7717: real time      1.7759
    TRIAL :  cpu time      1.7541: real time      1.7584
    CORREC:  cpu time      3.2296: real time      3.2374
    CHARGE:  cpu time      0.1435: real time      0.1438
    --------------------------------------------
      LOOP:  cpu time      7.3337: real time      7.3517

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4426984E-06  (-0.5613450E-06)
 number of electron     771.0000150 magnetization      -1.0000000
 augmentation part      164.0902140 magnetization      -0.0621605

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.51237368
  Ewald energy   TEWEN  =     -5251.25571114
  -Hartree energ DENC   =    -64455.90023928
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.92467051
  PAW double counting   =     84667.62255676   -92101.76427247
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21656.26496087
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.84874121 eV

  energy without entropy =    -1002.84874121  energy(sigma->0) =    -1002.84874121


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




--------------------------------------- Iteration      3(  55)  ---------------------------------------


    POTLOK:  cpu time      0.5066: real time      0.5078
    SETDIJ:  cpu time      1.7577: real time      1.7618
    TRIAL :  cpu time      1.8070: real time      1.8115
    CORREC:  cpu time      3.0292: real time      3.0366
    CHARGE:  cpu time      0.1373: real time      0.1376
    --------------------------------------------
      LOOP:  cpu time      7.2386: real time      7.2565

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4045578E-06  (-0.1152986E-05)
 number of electron     771.0000150 magnetization      -1.0000000
 augmentation part      164.0902203 magnetization      -0.0621595

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.51237368
  Ewald energy   TEWEN  =     -5251.25571114
  -Hartree energ DENC   =    -64455.89959841
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.92461265
  PAW double counting   =     84667.62703008   -92101.76878977
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21656.26550031
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.84874161 eV

  energy without entropy =    -1002.84874161  energy(sigma->0) =    -1002.84874161


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




--------------------------------------- Iteration      3(  56)  ---------------------------------------


    POTLOK:  cpu time      0.4317: real time      0.4328
    SETDIJ:  cpu time      1.7519: real time      1.7560
    TRIAL :  cpu time      1.7269: real time      1.7312
    CORREC:  cpu time      3.0503: real time      3.0577
    CHARGE:  cpu time      0.1595: real time      0.1598
    --------------------------------------------
      LOOP:  cpu time      7.1209: real time      7.1387

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1054621E-05  (-0.6305183E-06)
 number of electron     771.0000150 magnetization      -1.0000000
 augmentation part      164.0902264 magnetization      -0.0621590

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.51237368
  Ewald energy   TEWEN  =     -5251.25571114
  -Hartree energ DENC   =    -64455.89836273
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.92447251
  PAW double counting   =     84667.64026177   -92101.78248657
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21656.26613180
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.84874267 eV

  energy without entropy =    -1002.84874267  energy(sigma->0) =    -1002.84874267


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




--------------------------------------- Iteration      3(  57)  ---------------------------------------


    POTLOK:  cpu time      0.4673: real time      0.4684
    SETDIJ:  cpu time      1.7497: real time      1.7538
    TRIAL :  cpu time      1.7798: real time      1.7842
    CORREC:  cpu time      3.1484: real time      3.1560
    CHARGE:  cpu time      0.1376: real time      0.1379
    --------------------------------------------
      LOOP:  cpu time      7.2838: real time      7.3016

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4945759E-06  (-0.9781437E-06)
 number of electron     771.0000150 magnetization      -1.0000000
 augmentation part      164.0902366 magnetization      -0.0621582

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.51237368
  Ewald energy   TEWEN  =     -5251.25571114
  -Hartree energ DENC   =    -64455.89839773
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.92444172
  PAW double counting   =     84667.64550460   -92101.78821936
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21656.26557654
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.84874316 eV

  energy without entropy =    -1002.84874316  energy(sigma->0) =    -1002.84874316


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




--------------------------------------- Iteration      3(  58)  ---------------------------------------


    POTLOK:  cpu time      0.4311: real time      0.4321
    SETDIJ:  cpu time      1.7857: real time      1.7899
    TRIAL :  cpu time      1.8169: real time      1.8215
    CORREC:  cpu time      3.0918: real time      3.0993
    CHARGE:  cpu time      0.1459: real time      0.1463
    --------------------------------------------
      LOOP:  cpu time      7.2725: real time      7.2903

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8803181E-06  (-0.6652963E-06)
 number of electron     771.0000150 magnetization      -1.0000000
 augmentation part      164.0902389 magnetization      -0.0621580

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.51237368
  Ewald energy   TEWEN  =     -5251.25571114
  -Hartree energ DENC   =    -64455.89763840
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.92433673
  PAW double counting   =     84667.65685740   -92101.80027931
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21656.26552461
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.84874404 eV

  energy without entropy =    -1002.84874404  energy(sigma->0) =    -1002.84874404


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




--------------------------------------- Iteration      3(  59)  ---------------------------------------


    POTLOK:  cpu time      0.5058: real time      0.5070
    SETDIJ:  cpu time      1.7568: real time      1.7610
    TRIAL :  cpu time      1.9574: real time      1.9622
    CORREC:  cpu time      3.2821: real time      3.2900
    CHARGE:  cpu time      0.1379: real time      0.1382
    --------------------------------------------
      LOOP:  cpu time      7.6406: real time      7.6627

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5568145E-06  (-0.5868595E-06)
 number of electron     771.0000150 magnetization      -1.0000000
 augmentation part      164.0902480 magnetization      -0.0621575

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.51237368
  Ewald energy   TEWEN  =     -5251.25571114
  -Hartree energ DENC   =    -64455.89671122
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.92426770
  PAW double counting   =     84667.66120789   -92101.80466566
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21656.26634746
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.84874460 eV

  energy without entropy =    -1002.84874460  energy(sigma->0) =    -1002.84874460


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




--------------------------------------- Iteration      3(  60)  ---------------------------------------


    POTLOK:  cpu time      0.4318: real time      0.4329
    SETDIJ:  cpu time      1.7496: real time      1.7537
    TRIAL :  cpu time      1.7291: real time      1.7334
    CORREC:  cpu time      3.0211: real time      3.0284
    CHARGE:  cpu time      0.1371: real time      0.1374
    --------------------------------------------
      LOOP:  cpu time      7.0696: real time      7.0871

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5525799E-06  (-0.5520605E-06)
 number of electron     771.0000150 magnetization      -1.0000000
 augmentation part      164.0902526 magnetization      -0.0621571

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.51237368
  Ewald energy   TEWEN  =     -5251.25571114
  -Hartree energ DENC   =    -64455.89661560
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.92422477
  PAW double counting   =     84667.66732702   -92101.81140786
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21656.26577762
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.84874515 eV

  energy without entropy =    -1002.84874515  energy(sigma->0) =    -1002.84874515


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




--------------------------------------- Iteration      3(  61)  ---------------------------------------


    POTLOK:  cpu time      0.4322: real time      0.4332
    SETDIJ:  cpu time      1.7525: real time      1.7566
    TRIAL :  cpu time      1.7954: real time      1.7998
    CORREC:  cpu time      3.1113: real time      3.1189
    CHARGE:  cpu time      0.1446: real time      0.1449
    --------------------------------------------
      LOOP:  cpu time      7.2370: real time      7.2548

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5379552E-06  (-0.5270484E-06)
 number of electron     771.0000150 magnetization      -1.0000000
 augmentation part      164.0902645 magnetization      -0.0621567

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.51237368
  Ewald energy   TEWEN  =     -5251.25571114
  -Hartree energ DENC   =    -64455.89551308
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.92414314
  PAW double counting   =     84667.67229163   -92101.81649658
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21656.26667496
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.84874569 eV

  energy without entropy =    -1002.84874569  energy(sigma->0) =    -1002.84874569


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




--------------------------------------- Iteration      3(  62)  ---------------------------------------


    POTLOK:  cpu time      0.4315: real time      0.4325
    SETDIJ:  cpu time      1.8044: real time      1.8086
    TRIAL :  cpu time      1.7998: real time      1.8112
    CORREC:  cpu time      3.1456: real time      3.1574
    CHARGE:  cpu time      0.1526: real time      0.1529
    --------------------------------------------
      LOOP:  cpu time      7.3347: real time      7.3639

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5337934E-06  (-0.4861512E-06)
 number of electron     771.0000150 magnetization      -1.0000000
 augmentation part      164.0902686 magnetization      -0.0621563

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.51237368
  Ewald energy   TEWEN  =     -5251.25571114
  -Hartree energ DENC   =    -64455.89554988
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.92410469
  PAW double counting   =     84667.67831824   -92101.82331128
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21656.26581214
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.84874623 eV

  energy without entropy =    -1002.84874623  energy(sigma->0) =    -1002.84874623


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




--------------------------------------- Iteration      3(  63)  ---------------------------------------


    POTLOK:  cpu time      0.5070: real time      0.5084
    SETDIJ:  cpu time      1.8566: real time      1.8615
    TRIAL :  cpu time      1.7896: real time      1.7949
    CORREC:  cpu time      3.0694: real time      3.0769
    CHARGE:  cpu time      0.1371: real time      0.1375
    --------------------------------------------
      LOOP:  cpu time      7.3605: real time      7.3802

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4770554E-06  (-0.4770283E-06)
 number of electron     771.0000150 magnetization      -1.0000000
 augmentation part      164.0902830 magnetization      -0.0621560

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.51237368
  Ewald energy   TEWEN  =     -5251.25571114
  -Hartree energ DENC   =    -64455.89407692
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.92401162
  PAW double counting   =     84667.68215807   -92101.82713367
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21656.26720994
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.84874670 eV

  energy without entropy =    -1002.84874670  energy(sigma->0) =    -1002.84874670


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




--------------------------------------- Iteration      3(  64)  ---------------------------------------


    POTLOK:  cpu time      0.4336: real time      0.4346
    SETDIJ:  cpu time      1.7594: real time      1.7635
    TRIAL :  cpu time      1.7329: real time      1.7372
    CORREC:  cpu time      3.0435: real time      3.0509
    CHARGE:  cpu time      0.1371: real time      0.1374
    --------------------------------------------
      LOOP:  cpu time      7.1075: real time      7.1250

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4690082E-06  (-0.4419420E-06)
 number of electron     771.0000150 magnetization      -1.0000000
 augmentation part      164.0902870 magnetization      -0.0621557

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.51237368
  Ewald energy   TEWEN  =     -5251.25571114
  -Hartree energ DENC   =    -64455.89436697
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.92398640
  PAW double counting   =     84667.68756074   -92101.83349146
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21656.26594003
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.84874717 eV

  energy without entropy =    -1002.84874717  energy(sigma->0) =    -1002.84874717


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




--------------------------------------- Iteration      3(  65)  ---------------------------------------


    POTLOK:  cpu time      0.4349: real time      0.4360
    SETDIJ:  cpu time      1.7648: real time      1.7690
    TRIAL :  cpu time      1.9339: real time      1.9386
    CORREC:  cpu time      3.0724: real time      3.0799
    CHARGE:  cpu time      0.1425: real time      0.1428
    --------------------------------------------
      LOOP:  cpu time      7.3497: real time      7.3677

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4032918E-06  (-0.4505751E-06)
 number of electron     771.0000150 magnetization      -1.0000000
 augmentation part      164.0903020 magnetization      -0.0621553

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.51237368
  Ewald energy   TEWEN  =     -5251.25571114
  -Hartree energ DENC   =    -64455.89275411
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.92389304
  PAW double counting   =     84667.69023372   -92101.83606625
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21656.26755812
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.84874757 eV

  energy without entropy =    -1002.84874757  energy(sigma->0) =    -1002.84874757


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




--------------------------------------- Iteration      3(  66)  ---------------------------------------


    POTLOK:  cpu time      0.4723: real time      0.4734
    SETDIJ:  cpu time      1.7592: real time      1.7633
    TRIAL :  cpu time      1.7401: real time      1.7444
    CORREC:  cpu time      3.0428: real time      3.0502
    CHARGE:  cpu time      0.1385: real time      0.1388
    --------------------------------------------
      LOOP:  cpu time      7.1539: real time      7.1714

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4285102E-06  (-0.4292903E-06)
 number of electron     771.0000150 magnetization      -1.0000000
 augmentation part      164.0903085 magnetization      -0.0621550

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.51237368
  Ewald energy   TEWEN  =     -5251.25571114
  -Hartree energ DENC   =    -64455.89295192
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.92386743
  PAW double counting   =     84667.69480660   -92101.84157314
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21656.26640112
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.84874800 eV

  energy without entropy =    -1002.84874800  energy(sigma->0) =    -1002.84874800


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




--------------------------------------- Iteration      3(  67)  ---------------------------------------


    POTLOK:  cpu time      0.4719: real time      0.4730
    SETDIJ:  cpu time      1.8539: real time      1.8582
    TRIAL :  cpu time      1.8231: real time      1.8277
    CORREC:  cpu time      3.0653: real time      3.0728
    CHARGE:  cpu time      0.1370: real time      0.1373
    --------------------------------------------
      LOOP:  cpu time      7.3521: real time      7.3703

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3886234E-06  (-0.4497749E-06)
 number of electron     771.0000150 magnetization      -1.0000000
 augmentation part      164.0903236 magnetization      -0.0621546

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.51237368
  Ewald energy   TEWEN  =     -5251.25571114
  -Hartree energ DENC   =    -64455.89154403
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.92378364
  PAW double counting   =     84667.69724254   -92101.84406513
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21656.26766956
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.84874839 eV

  energy without entropy =    -1002.84874839  energy(sigma->0) =    -1002.84874839


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




--------------------------------------- Iteration      3(  68)  ---------------------------------------


    POTLOK:  cpu time      0.4305: real time      0.4315
    SETDIJ:  cpu time      1.7538: real time      1.7579
    TRIAL :  cpu time      1.7284: real time      1.7327
    CORREC:  cpu time      3.0070: real time      3.0144
    CHARGE:  cpu time      0.1369: real time      0.1372
    --------------------------------------------
      LOOP:  cpu time      7.0573: real time      7.0750

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4262693E-06  (-0.4525589E-06)
 number of electron     771.0000150 magnetization      -1.0000000
 augmentation part      164.0903333 magnetization      -0.0621543

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.51237368
  Ewald energy   TEWEN  =     -5251.25571114
  -Hartree energ DENC   =    -64455.89145998
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.92374835
  PAW double counting   =     84667.70124777   -92101.84891139
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21656.26687771
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.84874882 eV

  energy without entropy =    -1002.84874882  energy(sigma->0) =    -1002.84874882


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




--------------------------------------- Iteration      3(  69)  ---------------------------------------


    POTLOK:  cpu time      0.4339: real time      0.4349
    SETDIJ:  cpu time      1.7757: real time      1.7799
    TRIAL :  cpu time      1.7681: real time      1.7725
    CORREC:  cpu time      3.0993: real time      3.1068
    CHARGE:  cpu time      0.1660: real time      0.1664
    --------------------------------------------
      LOOP:  cpu time      7.2437: real time      7.2616

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4296016E-06  (-0.4733169E-06)
 number of electron     771.0000150 magnetization      -1.0000000
 augmentation part      164.0903502 magnetization      -0.0621539

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.51237368
  Ewald energy   TEWEN  =     -5251.25571114
  -Hartree energ DENC   =    -64455.89023658
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.92367053
  PAW double counting   =     84667.70392887   -92101.85184881
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21656.26776740
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.84874925 eV

  energy without entropy =    -1002.84874925  energy(sigma->0) =    -1002.84874925


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




--------------------------------------- Iteration      3(  70)  ---------------------------------------


    POTLOK:  cpu time      0.4913: real time      0.4925
    SETDIJ:  cpu time      1.7771: real time      1.7812
    TRIAL :  cpu time      1.7310: real time      1.7353
    CORREC:  cpu time      3.0347: real time      3.0421
    CHARGE:  cpu time      0.1375: real time      0.1379
    --------------------------------------------
      LOOP:  cpu time      7.1724: real time      7.1903

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4829199E-06  (-0.4712197E-06)
 number of electron     771.0000150 magnetization      -1.0000000
 augmentation part      164.0903625 magnetization      -0.0621535

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.51237368
  Ewald energy   TEWEN  =     -5251.25571114
  -Hartree energ DENC   =    -64455.88997128
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.92362595
  PAW double counting   =     84667.70796058   -92101.85675355
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21656.26711557
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.84874973 eV

  energy without entropy =    -1002.84874973  energy(sigma->0) =    -1002.84874973


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




--------------------------------------- Iteration      3(  71)  ---------------------------------------


    POTLOK:  cpu time      0.4361: real time      0.4371
    SETDIJ:  cpu time      1.7983: real time      1.8025
    TRIAL :  cpu time      1.8478: real time      1.8523
    CORREC:  cpu time      3.1169: real time      3.1245
    CHARGE:  cpu time      0.1635: real time      0.1639
    --------------------------------------------
      LOOP:  cpu time      7.3636: real time      7.3817

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4951289E-06  (-0.4840572E-06)
 number of electron     771.0000150 magnetization      -1.0000000
 augmentation part      164.0903835 magnetization      -0.0621529

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.51237368
  Ewald energy   TEWEN  =     -5251.25571114
  -Hartree energ DENC   =    -64455.88861184
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.92353974
  PAW double counting   =     84667.71080198   -92101.85994138
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21656.26804286
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.84875023 eV

  energy without entropy =    -1002.84875023  energy(sigma->0) =    -1002.84875023


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




--------------------------------------- Iteration      3(  72)  ---------------------------------------


    POTLOK:  cpu time      0.4307: real time      0.4318
    SETDIJ:  cpu time      1.7439: real time      1.7480
    TRIAL :  cpu time      1.7264: real time      1.7307
    CORREC:  cpu time      3.0236: real time      3.0310
    CHARGE:  cpu time      0.1373: real time      0.1376
    --------------------------------------------
      LOOP:  cpu time      7.0627: real time      7.0802

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5379115E-06  (-0.4474824E-06)
 number of electron     771.0000150 magnetization      -1.0000000
 augmentation part      164.0903956 magnetization      -0.0621527

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.51237368
  Ewald energy   TEWEN  =     -5251.25571114
  -Hartree energ DENC   =    -64455.88844531
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.92349579
  PAW double counting   =     84667.71516967   -92101.86540379
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21656.26707127
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.84875076 eV

  energy without entropy =    -1002.84875076  energy(sigma->0) =    -1002.84875076


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




--------------------------------------- Iteration      3(  73)  ---------------------------------------


    POTLOK:  cpu time      0.4352: real time      0.4362
    SETDIJ:  cpu time      1.7526: real time      1.7567
    TRIAL :  cpu time      1.7298: real time      1.7341
    CORREC:  cpu time      3.0715: real time      3.0790
    CHARGE:  cpu time      0.1448: real time      0.1452
    --------------------------------------------
      LOOP:  cpu time      7.1348: real time      7.1523

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4684407E-06  (-0.4119585E-06)
 number of electron     771.0000150 magnetization      -1.0000000
 augmentation part      164.0904150 magnetization      -0.0621524

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.51237368
  Ewald energy   TEWEN  =     -5251.25571114
  -Hartree energ DENC   =    -64455.88673851
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.92339760
  PAW double counting   =     84667.71728646   -92101.86774525
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21656.26845567
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.84875123 eV

  energy without entropy =    -1002.84875123  energy(sigma->0) =    -1002.84875123


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




--------------------------------------- Iteration      3(  74)  ---------------------------------------


    POTLOK:  cpu time      0.4496: real time      0.4506
    SETDIJ:  cpu time      1.7692: real time      1.7734
    TRIAL :  cpu time      1.7554: real time      1.7597
    CORREC:  cpu time      3.0278: real time      3.0352
    CHARGE:  cpu time      0.1514: real time      0.1517
    --------------------------------------------
      LOOP:  cpu time      7.1546: real time      7.1719

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3904133E-06  (-0.1080188E-05)
 number of electron     771.0000150 magnetization      -1.0000000
 augmentation part      164.0904692 magnetization      -0.0621515

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.51237368
  Ewald energy   TEWEN  =     -5251.25571114
  -Hartree energ DENC   =    -64455.88688258
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.92337448
  PAW double counting   =     84667.72063295   -92101.87214868
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21656.26723193
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.84875162 eV

  energy without entropy =    -1002.84875162  energy(sigma->0) =    -1002.84875162


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




--------------------------------------- Iteration      3(  75)  ---------------------------------------


    POTLOK:  cpu time      0.4360: real time      0.4370
    SETDIJ:  cpu time      1.7520: real time      1.7561
    TRIAL :  cpu time      1.7819: real time      1.7863
    CORREC:  cpu time      3.0997: real time      3.1073
    CHARGE:  cpu time      0.1458: real time      0.1461
    --------------------------------------------
      LOOP:  cpu time      7.2160: real time      7.2341

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1386841E-05  (-0.4902449E-06)
 number of electron     771.0000150 magnetization      -1.0000000
 augmentation part      164.0904796 magnetization      -0.0621517

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.51237368
  Ewald energy   TEWEN  =     -5251.25571114
  -Hartree energ DENC   =    -64455.88488160
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.92320255
  PAW double counting   =     84667.72905190   -92101.88289934
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21656.26673067
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.84875301 eV

  energy without entropy =    -1002.84875301  energy(sigma->0) =    -1002.84875301


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




--------------------------------------- Iteration      3(  76)  ---------------------------------------


    POTLOK:  cpu time      0.4580: real time      0.4591
    SETDIJ:  cpu time      1.7577: real time      1.7619
    TRIAL :  cpu time      1.7292: real time      1.7336
    CORREC:  cpu time      3.0282: real time      3.0356
    CHARGE:  cpu time      0.1376: real time      0.1379
    --------------------------------------------
      LOOP:  cpu time      7.1118: real time      7.1292

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5156617E-06  (-0.5305962E-06)
 number of electron     771.0000150 magnetization      -1.0000000
 augmentation part      164.0905177 magnetization      -0.0621511

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.51237368
  Ewald energy   TEWEN  =     -5251.25571114
  -Hartree energ DENC   =    -64455.88202917
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.92306277
  PAW double counting   =     84667.72938239   -92101.88302769
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21656.26964597
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.84875352 eV

  energy without entropy =    -1002.84875352  energy(sigma->0) =    -1002.84875352


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




--------------------------------------- Iteration      3(  77)  ---------------------------------------


    POTLOK:  cpu time      0.4339: real time      0.4349
    SETDIJ:  cpu time      1.7489: real time      1.7530
    TRIAL :  cpu time      1.7285: real time      1.7328
    CORREC:  cpu time      3.0396: real time      3.0470
    CHARGE:  cpu time      0.1455: real time      0.1458
    --------------------------------------------
      LOOP:  cpu time      7.0970: real time      7.1147

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5705369E-06  (-0.1337206E-05)
 number of electron     771.0000150 magnetization      -1.0000000
 augmentation part      164.0905937 magnetization      -0.0621511

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.51237368
  Ewald energy   TEWEN  =     -5251.25571114
  -Hartree energ DENC   =    -64455.88368539
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.92308886
  PAW double counting   =     84667.73489571   -92101.89092173
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21656.26563569
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.84875410 eV

  energy without entropy =    -1002.84875410  energy(sigma->0) =    -1002.84875410


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




--------------------------------------- Iteration      3(  78)  ---------------------------------------


    POTLOK:  cpu time      0.4780: real time      0.4792
    SETDIJ:  cpu time      1.7394: real time      1.7435
    TRIAL :  cpu time      1.8276: real time      1.8322
    CORREC:  cpu time      3.0569: real time      3.0643
    CHARGE:  cpu time      0.1380: real time      0.1383
    --------------------------------------------
      LOOP:  cpu time      7.2408: real time      7.2587

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1914814E-05  (-0.5778453E-06)
 number of electron     771.0000150 magnetization      -1.0000000
 augmentation part      164.0906104 magnetization      -0.0621515

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.51237368
  Ewald energy   TEWEN  =     -5251.25571114
  -Hartree energ DENC   =    -64455.87931187
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.92280416
  PAW double counting   =     84667.74208620   -92101.90085317
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21656.26698547
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.84875601 eV

  energy without entropy =    -1002.84875601  energy(sigma->0) =    -1002.84875601


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




--------------------------------------- Iteration      3(  79)  ---------------------------------------


    POTLOK:  cpu time      0.4482: real time      0.4493
    SETDIJ:  cpu time      1.7478: real time      1.7519
    TRIAL :  cpu time      1.7428: real time      1.7471
    CORREC:  cpu time      3.2266: real time      3.2345
    CHARGE:  cpu time      0.1423: real time      0.1427
    --------------------------------------------
      LOOP:  cpu time      7.3085: real time      7.3267

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6482151E-06  (-0.1509069E-05)
 number of electron     771.0000150 magnetization      -1.0000000
 augmentation part      164.0907274 magnetization      -0.0621514

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.51237368
  Ewald energy   TEWEN  =     -5251.25571114
  -Hartree energ DENC   =    -64455.87589045
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.92263864
  PAW double counting   =     84667.74182406   -92101.90053752
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21656.27029553
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.84875666 eV

  energy without entropy =    -1002.84875666  energy(sigma->0) =    -1002.84875666


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




--------------------------------------- Iteration      3(  80)  ---------------------------------------


    POTLOK:  cpu time      0.4823: real time      0.4834
    SETDIJ:  cpu time      1.7394: real time      1.7435
    TRIAL :  cpu time      1.7654: real time      1.7698
    CORREC:  cpu time      3.0188: real time      3.0262
    CHARGE:  cpu time      0.1379: real time      0.1383
    --------------------------------------------
      LOOP:  cpu time      7.1448: real time      7.1622

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2244939E-05  (-0.5887563E-06)
 number of electron     771.0000150 magnetization      -1.0000000
 augmentation part      164.0907381 magnetization      -0.0621514

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.51237368
  Ewald energy   TEWEN  =     -5251.25571114
  -Hartree energ DENC   =    -64455.87388607
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.92242851
  PAW double counting   =     84667.75206583   -92101.91613186
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21656.26673946
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.84875890 eV

  energy without entropy =    -1002.84875890  energy(sigma->0) =    -1002.84875890


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




--------------------------------------- Iteration      3(  81)  ---------------------------------------


    POTLOK:  cpu time      0.4338: real time      0.4348
    SETDIJ:  cpu time      1.7492: real time      1.7533
    TRIAL :  cpu time      1.7300: real time      1.7343
    CORREC:  cpu time      3.0311: real time      3.0385
    CHARGE:  cpu time      0.1399: real time      0.1402
    --------------------------------------------
      LOOP:  cpu time      7.0851: real time      7.1023

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5832408E-06  (-0.1085989E-05)
 number of electron     771.0000150 magnetization      -1.0000000
 augmentation part      164.0908077 magnetization      -0.0621516

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.51237368
  Ewald energy   TEWEN  =     -5251.25571114
  -Hartree energ DENC   =    -64455.87107148
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.92229911
  PAW double counting   =     84667.75103081   -92101.91488767
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21656.26963440
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.84875949 eV

  energy without entropy =    -1002.84875949  energy(sigma->0) =    -1002.84875949


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




--------------------------------------- Iteration      3(  82)  ---------------------------------------


    POTLOK:  cpu time      0.4568: real time      0.4579
    SETDIJ:  cpu time      1.7409: real time      1.7450
    TRIAL :  cpu time      1.7739: real time      1.7783
    CORREC:  cpu time     12.3170: real time     12.3470
    CHARGE:  cpu time      0.1564: real time      0.1567
    --------------------------------------------
      LOOP:  cpu time     16.4459: real time     16.4862

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1227279E-05  (-0.6748984E-05)
 number of electron     771.0000150 magnetization      -1.0000000
 augmentation part      164.0913581 magnetization      -0.0621461

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.51237368
  Ewald energy   TEWEN  =     -5251.25571114
  -Hartree energ DENC   =    -64455.86782373
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.92209335
  PAW double counting   =     84667.75449122   -92101.92091731
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21656.27010838
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.84876071 eV

  energy without entropy =    -1002.84876071  energy(sigma->0) =    -1002.84876071


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




--------------------------------------- Iteration      3(  83)  ---------------------------------------


    POTLOK:  cpu time      0.4727: real time      0.4738
    SETDIJ:  cpu time      1.7405: real time      1.7446
    TRIAL :  cpu time      1.7316: real time      1.7359
    CORREC:  cpu time      3.0642: real time      3.0716
    CHARGE:  cpu time      0.1377: real time      0.1380
    --------------------------------------------
      LOOP:  cpu time      7.1473: real time      7.1652

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9572046E-05  (-0.1092886E-05)
 number of electron     771.0000150 magnetization      -1.0000000
 augmentation part      164.0913032 magnetization      -0.0621494

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.51237368
  Ewald energy   TEWEN  =     -5251.25571114
  -Hartree energ DENC   =    -64455.85999277
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.92125448
  PAW double counting   =     84667.79140901   -92101.98307519
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21656.25186997
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.84877029 eV

  energy without entropy =    -1002.84877029  energy(sigma->0) =    -1002.84877029


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




--------------------------------------- Iteration      3(  84)  ---------------------------------------


    POTLOK:  cpu time      0.4340: real time      0.4350
    SETDIJ:  cpu time      1.7331: real time      1.7372
    TRIAL :  cpu time      1.7406: real time      1.7450
    CORREC:  cpu time      3.0206: real time      3.0280
    CHARGE:  cpu time      0.1534: real time      0.1538
    --------------------------------------------
      LOOP:  cpu time      7.0827: real time      7.1001

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9843352E-06  (-0.4337661E-06)
 number of electron     771.0000150 magnetization      -1.0000000
 augmentation part      164.0912974 magnetization      -0.0621505

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.51237368
  Ewald energy   TEWEN  =     -5251.25571114
  -Hartree energ DENC   =    -64455.84785839
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.92079676
  PAW double counting   =     84667.77837058   -92101.96408397
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21656.26950040
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.84877127 eV

  energy without entropy =    -1002.84877127  energy(sigma->0) =    -1002.84877127


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




--------------------------------------- Iteration      3(  85)  ---------------------------------------


    POTLOK:  cpu time      0.4464: real time      0.4474
    SETDIJ:  cpu time      1.7456: real time      1.7497
    TRIAL :  cpu time      1.7737: real time      1.7782
    CORREC:  cpu time      3.0932: real time      3.1007
    CHARGE:  cpu time      0.1371: real time      0.1374
    --------------------------------------------
      LOOP:  cpu time      7.1967: real time      7.2146

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4062022E-06  (-0.8835681E-06)
 number of electron     771.0000150 magnetization      -1.0000000
 augmentation part      164.0913519 magnetization      -0.0621494

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.51237368
  Ewald energy   TEWEN  =     -5251.25571114
  -Hartree energ DENC   =    -64455.84398473
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.92064657
  PAW double counting   =     84667.77466496   -92101.95903541
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21656.27456721
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.84877168 eV

  energy without entropy =    -1002.84877168  energy(sigma->0) =    -1002.84877168


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




--------------------------------------- Iteration      3(  86)  ---------------------------------------


    POTLOK:  cpu time      0.4348: real time      0.4358
    SETDIJ:  cpu time      1.7526: real time      1.7567
    TRIAL :  cpu time      1.7729: real time      1.7772
    CORREC:  cpu time      3.2098: real time      3.2175
    CHARGE:  cpu time      0.1404: real time      0.1408
    --------------------------------------------
      LOOP:  cpu time      7.3112: real time      7.3293

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8874049E-06  (-0.4251849E-05)
 number of electron     771.0000150 magnetization      -1.0000000
 augmentation part      164.0917963 magnetization      -0.0621354

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.51237368
  Ewald energy   TEWEN  =     -5251.25571114
  -Hartree energ DENC   =    -64455.84502211
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.92067049
  PAW double counting   =     84667.77754280   -92101.96479627
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21656.27067161
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.84877256 eV

  energy without entropy =    -1002.84877256  energy(sigma->0) =    -1002.84877256


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




--------------------------------------- Iteration      3(  87)  ---------------------------------------


    POTLOK:  cpu time      0.4994: real time      0.5006
    SETDIJ:  cpu time      1.7484: real time      1.7526
    TRIAL :  cpu time      1.7592: real time      1.7636
    CORREC:  cpu time      3.0104: real time      3.0177
    CHARGE:  cpu time      0.1379: real time      0.1382
    --------------------------------------------
      LOOP:  cpu time      7.1563: real time      7.1740

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3791385E-05  (-0.5114251E-05)
 number of electron     771.0000150 magnetization      -1.0000000
 augmentation part      164.0921231 magnetization      -0.0621300

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.51237368
  Ewald energy   TEWEN  =     -5251.25571114
  -Hartree energ DENC   =    -64455.86652335
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.92137896
  PAW double counting   =     84667.81268201   -92102.02697146
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21656.22284666
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.84877636 eV

  energy without entropy =    -1002.84877636  energy(sigma->0) =    -1002.84877636


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




--------------------------------------- Iteration      3(  88)  ---------------------------------------


    POTLOK:  cpu time      0.4329: real time      0.4339
    SETDIJ:  cpu time      1.7595: real time      1.7637
    TRIAL :  cpu time      1.7308: real time      1.7351
    CORREC:  cpu time      3.0339: real time      3.0413
    CHARGE:  cpu time      0.1522: real time      0.1526
    --------------------------------------------
      LOOP:  cpu time      7.1104: real time      7.1277

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4715315E-05  (-0.7745916E-05)
 number of electron     771.0000150 magnetization      -1.0000000
 augmentation part      164.0923719 magnetization      -0.0621381

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.51237368
  Ewald energy   TEWEN  =     -5251.25571114
  -Hartree energ DENC   =    -64455.84660052
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.92048711
  PAW double counting   =     84667.80725769   -92102.03153472
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21656.23189477
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.84878107 eV

  energy without entropy =    -1002.84878107  energy(sigma->0) =    -1002.84878107


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




--------------------------------------- Iteration      3(  89)  ---------------------------------------


    POTLOK:  cpu time      0.4747: real time      0.4758
    SETDIJ:  cpu time      1.7343: real time      1.7384
    TRIAL :  cpu time      1.8085: real time      1.8130
    CORREC:  cpu time      3.2738: real time      3.2818
    CHARGE:  cpu time      0.1380: real time      0.1384
    --------------------------------------------
      LOOP:  cpu time      7.4302: real time      7.4486

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7374867E-05  (-0.4046346E-05)
 number of electron     771.0000150 magnetization      -1.0000000
 augmentation part      164.0926934 magnetization      -0.0621461

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.51237368
  Ewald energy   TEWEN  =     -5251.25571114
  -Hartree energ DENC   =    -64455.79302824
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.91827855
  PAW double counting   =     84667.77099460   -92101.99224300
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21656.28629450
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.84878845 eV

  energy without entropy =    -1002.84878845  energy(sigma->0) =    -1002.84878845


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




--------------------------------------- Iteration      3(  90)  ---------------------------------------


    POTLOK:  cpu time      0.4364: real time      0.4375
    SETDIJ:  cpu time      1.7575: real time      1.7616
    TRIAL :  cpu time      1.7836: real time      1.7881
    CORREC:  cpu time      3.0453: real time      3.0527
    CHARGE:  cpu time      0.1470: real time      0.1473
    --------------------------------------------
      LOOP:  cpu time      7.1706: real time      7.1883

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4039684E-05  (-0.1156704E-05)
 number of electron     771.0000150 magnetization      -1.0000000
 augmentation part      164.0928505 magnetization      -0.0621437

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.51237368
  Ewald energy   TEWEN  =     -5251.25571114
  -Hartree energ DENC   =    -64455.80138014
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.91847377
  PAW double counting   =     84667.79403899   -92102.03265733
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21656.26077192
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.84879249 eV

  energy without entropy =    -1002.84879249  energy(sigma->0) =    -1002.84879249


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




--------------------------------------- Iteration      3(  91)  ---------------------------------------


    POTLOK:  cpu time      0.4771: real time      0.4782
    SETDIJ:  cpu time      1.7401: real time      1.7442
    TRIAL :  cpu time      1.7878: real time      1.7923
    CORREC:  cpu time      3.0901: real time      3.0976
    CHARGE:  cpu time      0.1373: real time      0.1376
    --------------------------------------------
      LOOP:  cpu time      7.2332: real time      7.2511

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1189386E-05  (-0.1246887E-05)
 number of electron     771.0000150 magnetization      -1.0000000
 augmentation part      164.0929140 magnetization      -0.0621344

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.51237368
  Ewald energy   TEWEN  =     -5251.25571114
  -Hartree energ DENC   =    -64455.81414275
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.91890511
  PAW double counting   =     84667.81394709   -92102.06333505
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21656.23767222
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.84879367 eV

  energy without entropy =    -1002.84879367  energy(sigma->0) =    -1002.84879367


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




--------------------------------------- Iteration      3(  92)  ---------------------------------------


    POTLOK:  cpu time      0.4324: real time      0.4334
    SETDIJ:  cpu time      1.7470: real time      1.7511
    TRIAL :  cpu time      1.7229: real time      1.7272
    CORREC:  cpu time      3.0881: real time      3.0956
    CHARGE:  cpu time      0.1384: real time      0.1388
    --------------------------------------------
      LOOP:  cpu time      7.1300: real time      7.1474

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6160117E-06  (-0.1088180E-05)
 number of electron     771.0000150 magnetization      -1.0000000
 augmentation part      164.0928936 magnetization      -0.0621382

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.51237368
  Ewald energy   TEWEN  =     -5251.25571114
  -Hartree energ DENC   =    -64455.80686879
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.91855843
  PAW double counting   =     84667.81567645   -92102.06558072
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21656.24408380
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.84879429 eV

  energy without entropy =    -1002.84879429  energy(sigma->0) =    -1002.84879429


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




--------------------------------------- Iteration      3(  93)  ---------------------------------------


    POTLOK:  cpu time      0.4371: real time      0.4381
    SETDIJ:  cpu time      1.7354: real time      1.7395
    TRIAL :  cpu time      1.7784: real time      1.7828
    CORREC:  cpu time      3.0831: real time      3.0906
    CHARGE:  cpu time      0.1514: real time      0.1517
    --------------------------------------------
      LOOP:  cpu time      7.1862: real time      7.2040

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1090186E-05  (-0.7756621E-06)
 number of electron     771.0000150 magnetization      -1.0000000
 augmentation part      164.0928455 magnetization      -0.0621478

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.51237368
  Ewald energy   TEWEN  =     -5251.25571114
  -Hartree energ DENC   =    -64455.80474630
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.91848674
  PAW double counting   =     84667.81248439   -92102.06074262
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21656.24778174
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.84879538 eV

  energy without entropy =    -1002.84879538  energy(sigma->0) =    -1002.84879538


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




--------------------------------------- Iteration      3(  94)  ---------------------------------------


    POTLOK:  cpu time      0.4438: real time      0.4449
    SETDIJ:  cpu time      1.7544: real time      1.7585
    TRIAL :  cpu time      1.7769: real time      1.7868
    CORREC:  cpu time     12.6011: real time     12.6348
    CHARGE:  cpu time      0.1369: real time      0.1373
    --------------------------------------------
      LOOP:  cpu time     16.7138: real time     16.7635

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7430936E-06  (-0.1819661E-05)
 number of electron     771.0000150 magnetization      -1.0000000
 augmentation part      164.0927712 magnetization      -0.0621555

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.51237368
  Ewald energy   TEWEN  =     -5251.25571114
  -Hartree energ DENC   =    -64455.80261047
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.91843464
  PAW double counting   =     84667.80730954   -92102.05232136
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21656.25311261
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.84879612 eV

  energy without entropy =    -1002.84879612  energy(sigma->0) =    -1002.84879612


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




--------------------------------------- Iteration      3(  95)  ---------------------------------------


    POTLOK:  cpu time      0.4352: real time      0.4363
    SETDIJ:  cpu time      1.7352: real time      1.7393
    TRIAL :  cpu time      1.7227: real time      1.7270
    CORREC:  cpu time      3.0646: real time      3.0721
    CHARGE:  cpu time      0.1423: real time      0.1427
    --------------------------------------------
      LOOP:  cpu time      7.1012: real time      7.1187

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3246983E-05  (-0.4767292E-05)
 number of electron     771.0000150 magnetization      -1.0000000
 augmentation part      164.0927269 magnetization      -0.0621537

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.51237368
  Ewald energy   TEWEN  =     -5251.25571114
  -Hartree energ DENC   =    -64455.83292124
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.91975416
  PAW double counting   =     84667.82258907   -92102.06993592
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21656.22178309
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.84879288 eV

  energy without entropy =    -1002.84879288  energy(sigma->0) =    -1002.84879288


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




--------------------------------------- Iteration      3(  96)  ---------------------------------------


    POTLOK:  cpu time      0.4706: real time      0.4717
    SETDIJ:  cpu time      1.7559: real time      1.7600
    TRIAL :  cpu time      1.8790: real time      1.8837
    CORREC:  cpu time      3.0697: real time      3.0771
    CHARGE:  cpu time      0.1371: real time      0.1374
    --------------------------------------------
      LOOP:  cpu time      7.3129: real time      7.3311

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4712711E-05  (-0.1390713E-05)
 number of electron     771.0000150 magnetization      -1.0000000
 augmentation part      164.0926674 magnetization      -0.0621512

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.51237368
  Ewald energy   TEWEN  =     -5251.25571114
  -Hartree energ DENC   =    -64455.82510229
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.91946611
  PAW double counting   =     84667.81367002   -92102.05684117
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21656.23349441
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.84879759 eV

  energy without entropy =    -1002.84879759  energy(sigma->0) =    -1002.84879759


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




--------------------------------------- Iteration      3(  97)  ---------------------------------------


    POTLOK:  cpu time      0.4331: real time      0.4342
    SETDIJ:  cpu time      1.7422: real time      1.7463
    TRIAL :  cpu time      1.8025: real time      1.8070
    CORREC:  cpu time      3.0757: real time      3.0832
    CHARGE:  cpu time      0.1520: real time      0.1524
    --------------------------------------------
      LOOP:  cpu time      7.2063: real time      7.2242

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1372566E-05  (-0.8341347E-06)
 number of electron     771.0000150 magnetization      -1.0000000
 augmentation part      164.0926470 magnetization      -0.0621503

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.51237368
  Ewald energy   TEWEN  =     -5251.25571114
  -Hartree energ DENC   =    -64455.81521033
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.91910717
  PAW double counting   =     84667.80182865   -92102.03956191
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21656.24846668
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.84879896 eV

  energy without entropy =    -1002.84879896  energy(sigma->0) =    -1002.84879896


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




--------------------------------------- Iteration      3(  98)  ---------------------------------------


    POTLOK:  cpu time      0.4913: real time      0.4925
    SETDIJ:  cpu time      1.7649: real time      1.7691
    TRIAL :  cpu time      1.7786: real time      1.7830
    CORREC:  cpu time      3.0615: real time      3.0690
    CHARGE:  cpu time      0.1371: real time      0.1374
    --------------------------------------------
      LOOP:  cpu time      7.2343: real time      7.2522

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8967763E-06  (-0.4135761E-06)
 number of electron     771.0000150 magnetization      -1.0000000
 augmentation part      164.0926600 magnetization      -0.0621510

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.51237368
  Ewald energy   TEWEN  =     -5251.25571114
  -Hartree energ DENC   =    -64455.81344280
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.91905955
  PAW double counting   =     84667.79809859   -92102.03439669
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21656.25162266
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.84879986 eV

  energy without entropy =    -1002.84879986  energy(sigma->0) =    -1002.84879986


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




--------------------------------------- Iteration      3(  99)  ---------------------------------------


    POTLOK:  cpu time      0.4353: real time      0.4364
    SETDIJ:  cpu time      1.7770: real time      1.7812
    TRIAL :  cpu time      1.7272: real time      1.7315
    CORREC:  cpu time      3.0154: real time      3.0227
    CHARGE:  cpu time      0.1374: real time      0.1377
    --------------------------------------------
      LOOP:  cpu time      7.0933: real time      7.1106

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5179900E-06  (-0.3512346E-06)
 number of electron     771.0000150 magnetization      -1.0000000
 augmentation part      164.0926737 magnetization      -0.0621531

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.51237368
  Ewald energy   TEWEN  =     -5251.25571114
  -Hartree energ DENC   =    -64455.81841108
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.91926689
  PAW double counting   =     84667.80139509   -92102.03959813
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21656.24495729
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.84880038 eV

  energy without entropy =    -1002.84880038  energy(sigma->0) =    -1002.84880038


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




--------------------------------------- Iteration      3( 100)  ---------------------------------------


    POTLOK:  cpu time      0.4413: real time      0.4423
    SETDIJ:  cpu time      1.7512: real time      1.7553
    TRIAL :  cpu time      1.8355: real time      1.8400
    CORREC:  cpu time      3.0842: real time      3.0917
    CHARGE:  cpu time      0.1510: real time      0.1514
    --------------------------------------------
      LOOP:  cpu time      7.2640: real time      7.2820

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3858440E-06  (-0.3404822E-06)
 number of electron     771.0000150 magnetization      -1.0000000
 augmentation part      164.0926538 magnetization      -0.0621533

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.51237368
  Ewald energy   TEWEN  =     -5251.25571114
  -Hartree energ DENC   =    -64455.82541768
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.91956981
  PAW double counting   =     84667.80488083   -92102.04555732
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21656.23578055
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.84880076 eV

  energy without entropy =    -1002.84880076  energy(sigma->0) =    -1002.84880076


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




--------------------------------------- Iteration      3( 101)  ---------------------------------------


    POTLOK:  cpu time      0.4588: real time      0.4599
    SETDIJ:  cpu time      1.7617: real time      1.7658
    TRIAL :  cpu time      1.7549: real time      1.7592
    CORREC:  cpu time      3.1157: real time      3.1233
    CHARGE:  cpu time      0.1421: real time      0.1424
    --------------------------------------------
      LOOP:  cpu time      7.2339: real time      7.2519

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3312452E-06  (-0.3264396E-06)
 number of electron     771.0000150 magnetization      -1.0000000
 augmentation part      164.0926068 magnetization      -0.0621532

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.51237368
  Ewald energy   TEWEN  =     -5251.25571114
  -Hartree energ DENC   =    -64455.82218065
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.91945441
  PAW double counting   =     84667.80075766   -92102.03965292
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21656.24068374
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.84880109 eV

  energy without entropy =    -1002.84880109  energy(sigma->0) =    -1002.84880109


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




--------------------------------------- Iteration      3( 102)  ---------------------------------------


    POTLOK:  cpu time      0.5093: real time      0.5105
    SETDIJ:  cpu time      1.7581: real time      1.7623
    TRIAL :  cpu time      1.7831: real time      1.7875
    CORREC:  cpu time     12.1664: real time     12.1960
    CHARGE:  cpu time      0.1444: real time      0.1448
    --------------------------------------------
      LOOP:  cpu time     16.3623: real time     16.4022

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3194873E-06  (-0.3271752E-05)
 number of electron     771.0000150 magnetization      -1.0000000
 augmentation part      164.0925477 magnetization      -0.0621420

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.51237368
  Ewald energy   TEWEN  =     -5251.25571114
  -Hartree energ DENC   =    -64455.81533840
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.91922133
  PAW double counting   =     84667.79084659   -92102.02574347
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21656.25129160
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.84880141 eV

  energy without entropy =    -1002.84880141  energy(sigma->0) =    -1002.84880141


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




--------------------------------------- Iteration      3( 103)  ---------------------------------------


    POTLOK:  cpu time      0.4560: real time      0.4571
    SETDIJ:  cpu time      1.7498: real time      1.7539
    TRIAL :  cpu time      1.7930: real time      1.7974
    CORREC:  cpu time      3.0465: real time      3.0539
    CHARGE:  cpu time      0.1372: real time      0.1375
    --------------------------------------------
      LOOP:  cpu time      7.1835: real time      7.2011

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6072369E-05  (-0.6000356E-05)
 number of electron     771.0000150 magnetization      -1.0000000
 augmentation part      164.0925520 magnetization      -0.0621440

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.51237368
  Ewald energy   TEWEN  =     -5251.25571114
  -Hartree energ DENC   =    -64455.82480689
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.91980469
  PAW double counting   =     84667.77569645   -92102.00992220
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21656.24307154
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.84879534 eV

  energy without entropy =    -1002.84879534  energy(sigma->0) =    -1002.84879534


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




--------------------------------------- Iteration      3( 104)  ---------------------------------------


    POTLOK:  cpu time      0.4356: real time      0.4366
    SETDIJ:  cpu time      1.7543: real time      1.7584
    TRIAL :  cpu time      1.7708: real time      1.7753
    CORREC:  cpu time      3.1203: real time      3.1279
    CHARGE:  cpu time      0.1660: real time      0.1664
    --------------------------------------------
      LOOP:  cpu time      7.2479: real time      7.2658

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6057569E-05  (-0.2412796E-05)
 number of electron     771.0000150 magnetization      -1.0000000
 augmentation part      164.0925524 magnetization      -0.0621456

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.51237368
  Ewald energy   TEWEN  =     -5251.25571114
  -Hartree energ DENC   =    -64455.82526567
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.91981673
  PAW double counting   =     84667.77639024   -92102.01097619
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21656.24227064
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.84880140 eV

  energy without entropy =    -1002.84880140  energy(sigma->0) =    -1002.84880140


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




--------------------------------------- Iteration      3( 105)  ---------------------------------------


    POTLOK:  cpu time      0.5053: real time      0.5064
    SETDIJ:  cpu time      1.8138: real time      1.8181
    TRIAL :  cpu time      1.8062: real time      1.8106
    CORREC:  cpu time      3.0761: real time      3.0836
    CHARGE:  cpu time      0.1373: real time      0.1376
    --------------------------------------------
      LOOP:  cpu time      7.3394: real time      7.3576

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2458837E-05  (-0.9272256E-06)
 number of electron     771.0000150 magnetization      -1.0000000
 augmentation part      164.0925487 magnetization      -0.0621458

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.51237368
  Ewald energy   TEWEN  =     -5251.25571114
  -Hartree energ DENC   =    -64455.82517584
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.91980826
  PAW double counting   =     84667.77646372   -92102.01110372
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21656.24230043
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.84880386 eV

  energy without entropy =    -1002.84880386  energy(sigma->0) =    -1002.84880386


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




--------------------------------------- Iteration      3( 106)  ---------------------------------------


    POTLOK:  cpu time      0.4343: real time      0.4354
    SETDIJ:  cpu time      1.7524: real time      1.7565
    TRIAL :  cpu time      1.7325: real time      1.7368
    CORREC:  cpu time      3.0444: real time      3.0518
    CHARGE:  cpu time      0.1377: real time      0.1381
    --------------------------------------------
      LOOP:  cpu time      7.1022: real time      7.1198

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9779615E-06  (-0.1632169E-06)
 number of electron     771.0000150 magnetization      -1.0000000
 augmentation part      164.0925441 magnetization      -0.0621450

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.51237368
  Ewald energy   TEWEN  =     -5251.25571114
  -Hartree energ DENC   =    -64455.82471422
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.91979377
  PAW double counting   =     84667.77568134   -92102.01007461
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21656.24299526
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.84880484 eV

  energy without entropy =    -1002.84880484  energy(sigma->0) =    -1002.84880484


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




--------------------------------------- Iteration      3( 107)  ---------------------------------------


    POTLOK:  cpu time      0.4362: real time      0.4372
    SETDIJ:  cpu time      1.7813: real time      1.7855
    TRIAL :  cpu time      1.8423: real time      1.8469
    CORREC:  cpu time     12.4756: real time     12.5086
    CHARGE:  cpu time      0.1448: real time      0.1451
    --------------------------------------------
      LOOP:  cpu time     16.6810: real time     16.7246

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1932494E-06  (-0.3594289E-05)
 number of electron     771.0000150 magnetization      -1.0000000
 augmentation part      164.0924791 magnetization      -0.0621326

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.51237368
  Ewald energy   TEWEN  =     -5251.25571114
  -Hartree energ DENC   =    -64455.82438155
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.91978678
  PAW double counting   =     84667.77486888   -92102.00897134
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21656.24361195
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.84880503 eV

  energy without entropy =    -1002.84880503  energy(sigma->0) =    -1002.84880503


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




--------------------------------------- Iteration      3( 108)  ---------------------------------------


    POTLOK:  cpu time      0.5087: real time      0.5103
    SETDIJ:  cpu time      1.7525: real time      1.7571
    TRIAL :  cpu time      1.7817: real time      1.7868
    CORREC:  cpu time      3.0421: real time      3.0506
    CHARGE:  cpu time      0.1372: real time      0.1377
    --------------------------------------------
      LOOP:  cpu time      7.2233: real time      7.2437

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6343034E-05  (-0.5533677E-05)
 number of electron     771.0000150 magnetization      -1.0000000
 augmentation part      164.0924886 magnetization      -0.0621351

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.51237368
  Ewald energy   TEWEN  =     -5251.25571114
  -Hartree energ DENC   =    -64455.82284410
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.91983823
  PAW double counting   =     84667.76253813   -92101.99315565
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21656.24867943
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.84879869 eV

  energy without entropy =    -1002.84879869  energy(sigma->0) =    -1002.84879869


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




--------------------------------------- Iteration      3( 109)  ---------------------------------------


    POTLOK:  cpu time      0.4379: real time      0.4391
    SETDIJ:  cpu time      1.7727: real time      1.7774
    TRIAL :  cpu time      1.7417: real time      1.7469
    CORREC:  cpu time      3.0437: real time      3.0521
    CHARGE:  cpu time      0.1444: real time      0.1447
    --------------------------------------------
      LOOP:  cpu time      7.1413: real time      7.1613

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5564580E-05  (-0.1196383E-05)
 number of electron     771.0000150 magnetization      -1.0000000
 augmentation part      164.0924988 magnetization      -0.0621392

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.51237368
  Ewald energy   TEWEN  =     -5251.25571114
  -Hartree energ DENC   =    -64455.82445833
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.91989415
  PAW double counting   =     84667.76410805   -92101.99557667
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21656.24627559
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.84880425 eV

  energy without entropy =    -1002.84880425  energy(sigma->0) =    -1002.84880425


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




--------------------------------------- Iteration      3( 110)  ---------------------------------------


    POTLOK:  cpu time      0.4688: real time      0.4701
    SETDIJ:  cpu time      1.7476: real time      1.7524
    TRIAL :  cpu time      1.7743: real time      1.7794
    CORREC:  cpu time      3.0426: real time      3.0510
    CHARGE:  cpu time      0.1371: real time      0.1376
    --------------------------------------------
      LOOP:  cpu time      7.1711: real time      7.1916

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1226988E-05  (-0.3890980E-06)
 number of electron     771.0000150 magnetization      -1.0000000
 augmentation part      164.0925022 magnetization      -0.0621428

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.51237368
  Ewald energy   TEWEN  =     -5251.25571114
  -Hartree energ DENC   =    -64455.82610228
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.91995013
  PAW double counting   =     84667.76548104   -92101.99782057
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21656.24381795
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.84880548 eV

  energy without entropy =    -1002.84880548  energy(sigma->0) =    -1002.84880548


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




--------------------------------------- Iteration      3( 111)  ---------------------------------------


    POTLOK:  cpu time      0.4374: real time      0.4384
    SETDIJ:  cpu time      1.7823: real time      1.7872
    TRIAL :  cpu time      1.7645: real time      1.7689
    CORREC:  cpu time      3.0503: real time      3.0577
    CHARGE:  cpu time      0.1435: real time      0.1438
    --------------------------------------------
      LOOP:  cpu time      7.1787: real time      7.1973

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3995956E-06  (-0.2391141E-06)
 number of electron     771.0000150 magnetization      -1.0000000
 augmentation part      164.0925008 magnetization      -0.0621455

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.51237368
  Ewald energy   TEWEN  =     -5251.25571114
  -Hartree energ DENC   =    -64455.82655163
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.91996523
  PAW double counting   =     84667.76517888   -92101.99776530
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21656.24313720
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.84880588 eV

  energy without entropy =    -1002.84880588  energy(sigma->0) =    -1002.84880588


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




--------------------------------------- Iteration      3( 112)  ---------------------------------------


    POTLOK:  cpu time      0.4759: real time      0.4770
    SETDIJ:  cpu time      1.7771: real time      1.7813
    TRIAL :  cpu time      1.8087: real time      1.8132
    CORREC:  cpu time      3.0690: real time      3.0765
    CHARGE:  cpu time      0.1372: real time      0.1375
    --------------------------------------------
      LOOP:  cpu time      7.2687: real time      7.2867

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2383022E-06  (-0.9529184E-07)
 number of electron     771.0000150 magnetization      -1.0000000
 augmentation part      164.0924990 magnetization      -0.0621456

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.51237368
  Ewald energy   TEWEN  =     -5251.25571114
  -Hartree energ DENC   =    -64455.82621991
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.91995839
  PAW double counting   =     84667.76327115   -92101.99566776
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21656.24365212
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.84880612 eV

  energy without entropy =    -1002.84880612  energy(sigma->0) =    -1002.84880612


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




--------------------------------------- Iteration      3( 113)  ---------------------------------------


    POTLOK:  cpu time      0.4349: real time      0.4359
    SETDIJ:  cpu time      1.7498: real time      1.7539
    TRIAL :  cpu time      1.7373: real time      1.7416
    CORREC:  cpu time      3.0330: real time      3.0404
    CHARGE:  cpu time      0.1494: real time      0.1498
    --------------------------------------------
      LOOP:  cpu time      7.1052: real time      7.1228

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9032374E-07  (-0.1212576E-06)
 number of electron     771.0000150 magnetization      -1.0000000
 augmentation part      164.0924962 magnetization      -0.0621438

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.51237368
  Ewald energy   TEWEN  =     -5251.25571114
  -Hartree energ DENC   =    -64455.82622065
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.91997047
  PAW double counting   =     84667.76161020   -92101.99387976
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21656.24379061
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.84880621 eV

  energy without entropy =    -1002.84880621  energy(sigma->0) =    -1002.84880621


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




--------------------------------------- Iteration      3( 114)  ---------------------------------------


    POTLOK:  cpu time      0.4413: real time      0.4423
    SETDIJ:  cpu time      1.7377: real time      1.7417
    TRIAL :  cpu time      1.8206: real time      1.8251
    CORREC:  cpu time      3.1187: real time      3.1263
    CHARGE:  cpu time      0.1417: real time      0.1420
    --------------------------------------------
      LOOP:  cpu time      7.2606: real time      7.2787

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1196022E-06  (-0.2068582E-06)
 number of electron     771.0000150 magnetization      -1.0000000
 augmentation part      164.0924836 magnetization      -0.0621417

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.51237368
  Ewald energy   TEWEN  =     -5251.25571114
  -Hartree energ DENC   =    -64455.82727334
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.92004525
  PAW double counting   =     84667.75824753   -92101.99055910
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21656.24277081
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.84880632 eV

  energy without entropy =    -1002.84880632  energy(sigma->0) =    -1002.84880632


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




--------------------------------------- Iteration      3( 115)  ---------------------------------------


    POTLOK:  cpu time      0.4842: real time      0.4853
    SETDIJ:  cpu time      1.7384: real time      1.7425
    TRIAL :  cpu time      1.7560: real time      1.7604
    CORREC:  cpu time      3.1513: real time      3.1629
    CHARGE:  cpu time      0.1441: real time      0.1444
    --------------------------------------------
      LOOP:  cpu time      7.2751: real time      7.2969

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2110173E-06  (-0.2638187E-06)
 number of electron     771.0000150 magnetization      -1.0000000
 augmentation part      164.0924561 magnetization      -0.0621412

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.51237368
  Ewald energy   TEWEN  =     -5251.25571114
  -Hartree energ DENC   =    -64455.82854404
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.92016551
  PAW double counting   =     84667.74950879   -92101.98135927
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21656.24208167
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.84880654 eV

  energy without entropy =    -1002.84880654  energy(sigma->0) =    -1002.84880654


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




--------------------------------------- Iteration      3( 116)  ---------------------------------------


    POTLOK:  cpu time      0.5172: real time      0.5184
    SETDIJ:  cpu time      1.8104: real time      1.8147
    TRIAL :  cpu time      1.7736: real time      1.7781
    CORREC:  cpu time      3.0548: real time      3.0622
    CHARGE:  cpu time      0.1369: real time      0.1372
    --------------------------------------------
      LOOP:  cpu time      7.2937: real time      7.3119

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3381574E-06  (-0.1532514E-06)
 number of electron     771.0000150 magnetization      -1.0000000
 augmentation part      164.0924436 magnetization      -0.0621431

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.51237368
  Ewald energy   TEWEN  =     -5251.25571114
  -Hartree energ DENC   =    -64455.82979240
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.92033572
  PAW double counting   =     84667.73244410   -92101.96300421
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21656.24229423
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.84880687 eV

  energy without entropy =    -1002.84880687  energy(sigma->0) =    -1002.84880687


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




--------------------------------------- Iteration      3( 117)  ---------------------------------------


    POTLOK:  cpu time      0.4554: real time      0.4568
    SETDIJ:  cpu time      1.7772: real time      1.7818
    TRIAL :  cpu time      1.7338: real time      1.7382
    CORREC:  cpu time      3.0348: real time      3.0423
    CHARGE:  cpu time      0.1491: real time      0.1495
    --------------------------------------------
      LOOP:  cpu time      7.1512: real time      7.1698

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2548040E-06  (-0.1778895E-06)
 number of electron     771.0000150 magnetization      -1.0000000
 augmentation part      164.0924375 magnetization      -0.0621468

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.51237368
  Ewald energy   TEWEN  =     -5251.25571114
  -Hartree energ DENC   =    -64455.83041928
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.92041712
  PAW double counting   =     84667.72385664   -92101.95386437
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21656.24230139
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.84880713 eV

  energy without entropy =    -1002.84880713  energy(sigma->0) =    -1002.84880713


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




--------------------------------------- Iteration      3( 118)  ---------------------------------------


    POTLOK:  cpu time      0.4400: real time      0.4411
    SETDIJ:  cpu time      1.7410: real time      1.7451
    TRIAL :  cpu time      1.7676: real time      1.7720
    CORREC:  cpu time      3.0601: real time      3.0675
    CHARGE:  cpu time      0.1400: real time      0.1403
    --------------------------------------------
      LOOP:  cpu time      7.1494: real time      7.1672

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2055749E-06  (-0.1154777E-06)
 number of electron     771.0000150 magnetization      -1.0000000
 augmentation part      164.0924349 magnetization      -0.0621504

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.51237368
  Ewald energy   TEWEN  =     -5251.25571114
  -Hartree energ DENC   =    -64455.83089983
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.92046862
  PAW double counting   =     84667.71835491   -92101.94816509
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21656.24207009
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.84880733 eV

  energy without entropy =    -1002.84880733  energy(sigma->0) =    -1002.84880733


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




--------------------------------------- Iteration      3( 119)  ---------------------------------------


    POTLOK:  cpu time      0.4684: real time      0.4695
    SETDIJ:  cpu time      1.7575: real time      1.7617
    TRIAL :  cpu time      1.7358: real time      1.7402
    CORREC:  cpu time      3.0531: real time      3.0605
    EDDIAG:  cpu time      0.4689: real time      0.4700
    CHARGE:  cpu time      0.1435: real time      0.1438
    --------------------------------------------
      LOOP:  cpu time      7.6280: real time      7.6468

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7351628E-07  (-0.5496793E-07)
 number of electron     771.0000150 magnetization      -1.0000000
 augmentation part      164.0924332 magnetization      -0.0621526

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.51237368
  Ewald energy   TEWEN  =     -5251.25571114
  -Hartree energ DENC   =    -64455.83103158
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.92048688
  PAW double counting   =     84667.71549881   -92101.94525324
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21656.24201242
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.84880741 eV

  energy without entropy =    -1002.84880741  energy(sigma->0) =    -1002.84880741


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


  average scaling for gradient   0.0956


 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 -88.2277       2 -54.5425       3 -51.8590       4 -54.6072       5 -54.8784
       6 -50.8393       7 -50.6168       8 -52.1921       9 -50.3142      10-103.6877
      11-105.2155      12-103.8585      13-104.8072      14-105.4236      15-104.0089
      16-105.1816      17-106.0328      18-105.7572      19-106.0092      20-105.3909
      21-105.5127      22-104.3112      23-105.5324      24 -85.2188      25 -85.5399
      26 -86.2220      27 -85.4494      28 -85.2580      29 -85.5851      30 -85.1803
      31 -83.7429      32 -86.0614      33 -86.1178      34 -84.2764      35 -85.2965
      36 -85.6374      37 -86.3582      38-126.0888      39-122.9821      40-125.4220
      41-126.6057      42-125.7930      43-125.5586      44-125.5010      45-124.9755
      46-122.3472      47-123.5324      48-127.0773      49-125.2501      50-125.5341
      51-126.8576      52-125.2988      53-124.7566      54-124.2162      55-123.0760
      56-123.3708      57-122.6242      58-125.3112      59-126.4181      60-127.0443
      61-125.7047      62-125.4080      63-125.3107      64-124.1969      65-125.4484
      66-124.8407      67-125.0911      68-125.5495      69-122.5249      70-125.9998
      71-127.0564      72-122.5515      73-126.3863      74-123.6598      75-123.1857
      76-124.9186      77-126.9085      78-127.0706      79-126.6754      80-122.8271
      81-127.0240      82-124.1484      83-122.5988      84-125.9626      85-123.7100
      86-125.7467      87-125.8157      88-125.2678      89-125.6436      90-123.9568
      91-125.5029      92-123.7296      93-123.3620      94-126.5687      95-126.7984
      96-125.4205      97-125.4146      98-123.9291      99-124.9181     100-125.9699
     101-125.1243     102-126.0311     103-126.6538     104-127.1927     105-122.3226
     106-123.9981     107-125.9788     108-124.5430     109-123.2396
 
 
 
 E-fermi :  -0.7452     XC(G=0):  -6.7365     alpha+bet : -6.1959

 Fermi energy:        -0.7452409520

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.8343      1.00000
      2    -140.4906      1.00000
      3    -140.4619      1.00000
      4    -138.1268      1.00000
      5    -137.7846      1.00000
      6    -136.7732      1.00000
      7    -136.5428      1.00000
      8    -136.2479      1.00000
      9    -115.5528      1.00000
     10    -106.8581      1.00000
     11    -106.8344      1.00000
     12    -106.5805      1.00000
     13    -106.3562      1.00000
     14    -106.3336      1.00000
     15    -106.2495      1.00000
     16    -106.2166      1.00000
     17    -106.0363      1.00000
     18    -106.0038      1.00000
     19    -105.6309      1.00000
     20    -105.1341      1.00000
     21    -104.8329      1.00000
     22    -104.6847      1.00000
     23    -104.5084      1.00000
     24     -95.0663      1.00000
     25     -95.0622      1.00000
     26     -95.0359      1.00000
     27     -94.7270      1.00000
     28     -94.7006      1.00000
     29     -94.6982      1.00000
     30     -94.6794      1.00000
     31     -94.6730      1.00000
     32     -94.5961      1.00000
     33     -92.4165      1.00000
     34     -92.3138      1.00000
     35     -92.2957      1.00000
     36     -92.0802      1.00000
     37     -91.9629      1.00000
     38     -91.9499      1.00000
     39     -91.0012      1.00000
     40     -90.9876      1.00000
     41     -90.9733      1.00000
     42     -90.7877      1.00000
     43     -90.7579      1.00000
     44     -90.7271      1.00000
     45     -90.4742      1.00000
     46     -90.4602      1.00000
     47     -90.4528      1.00000
     48     -71.5635      1.00000
     49     -71.4276      1.00000
     50     -71.3903      1.00000
     51     -66.6128      1.00000
     52     -66.6108      1.00000
     53     -66.5865      1.00000
     54     -66.5638      1.00000
     55     -66.5594      1.00000
     56     -66.5095      1.00000
     57     -66.3431      1.00000
     58     -66.3197      1.00000
     59     -66.2638      1.00000
     60     -66.1138      1.00000
     61     -66.1079      1.00000
     62     -66.0942      1.00000
     63     -66.0797      1.00000
     64     -66.0409      1.00000
     65     -65.9971      1.00000
     66     -65.9969      1.00000
     67     -65.9930      1.00000
     68     -65.9883      1.00000
     69     -65.9501      1.00000
     70     -65.9423      1.00000
     71     -65.8925      1.00000
     72     -65.8040      1.00000
     73     -65.7826      1.00000
     74     -65.7788      1.00000
     75     -65.7322      1.00000
     76     -65.7063      1.00000
     77     -65.6859      1.00000
     78     -65.3809      1.00000
     79     -65.3647      1.00000
     80     -65.3315      1.00000
     81     -64.9140      1.00000
     82     -64.8729      1.00000
     83     -64.7993      1.00000
     84     -64.6047      1.00000
     85     -64.5611      1.00000
     86     -64.5153      1.00000
     87     -64.4613      1.00000
     88     -64.4177      1.00000
     89     -64.3562      1.00000
     90     -64.2759      1.00000
     91     -64.2414      1.00000
     92     -64.1952      1.00000
     93     -25.9956      1.00000
     94     -25.6969      1.00000
     95     -25.5383      1.00000
     96     -25.4511      1.00000
     97     -25.0183      1.00000
     98     -24.9452      1.00000
     99     -24.9249      1.00000
    100     -24.8788      1.00000
    101     -24.6389      1.00000
    102     -24.6367      1.00000
    103     -24.5992      1.00000
    104     -24.2431      1.00000
    105     -23.9428      1.00000
    106     -23.7116      1.00000
    107     -23.6097      1.00000
    108     -23.4616      1.00000
    109     -23.2327      1.00000
    110     -23.1956      1.00000
    111     -23.1595      1.00000
    112     -23.1072      1.00000
    113     -23.0774      1.00000
    114     -23.0227      1.00000
    115     -22.9941      1.00000
    116     -22.9632      1.00000
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    520       9.8126      0.00000
 Fermi energy:        -0.7452409520

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.8343      1.00000
      2    -140.5543      1.00000
      3    -140.4906      1.00000
      4    -138.1268      1.00000
      5    -137.7846      1.00000
      6    -136.7732      1.00000
      7    -136.5428      1.00000
      8    -136.2478      1.00000
      9    -115.5733      1.00000
     10    -106.8582      1.00000
     11    -106.8346      1.00000
     12    -106.5805      1.00000
     13    -106.3562      1.00000
     14    -106.3336      1.00000
     15    -106.2495      1.00000
     16    -106.2166      1.00000
     17    -106.0363      1.00000
     18    -106.0038      1.00000
     19    -105.6309      1.00000
     20    -105.1341      1.00000
     21    -104.8329      1.00000
     22    -104.6847      1.00000
     23    -104.5084      1.00000
     24     -95.0664      1.00000
     25     -95.0622      1.00000
     26     -95.0359      1.00000
     27     -94.8127      1.00000
     28     -94.7792      1.00000
     29     -94.7744      1.00000
     30     -94.7270      1.00000
     31     -94.7006      1.00000
     32     -94.6982      1.00000
     33     -92.4165      1.00000
     34     -92.3138      1.00000
     35     -92.2957      1.00000
     36     -92.0802      1.00000
     37     -91.9629      1.00000
     38     -91.9499      1.00000
     39     -91.0012      1.00000
     40     -90.9876      1.00000
     41     -90.9734      1.00000
     42     -90.7877      1.00000
     43     -90.7579      1.00000
     44     -90.7271      1.00000
     45     -90.4742      1.00000
     46     -90.4602      1.00000
     47     -90.4529      1.00000
     48     -71.5937      1.00000
     49     -71.4362      1.00000
     50     -71.4113      1.00000
     51     -66.6130      1.00000
     52     -66.6112      1.00000
     53     -66.5866      1.00000
     54     -66.5640      1.00000
     55     -66.5595      1.00000
     56     -66.5097      1.00000
     57     -66.3430      1.00000
     58     -66.3197      1.00000
     59     -66.2637      1.00000
     60     -66.1138      1.00000
     61     -66.1079      1.00000
     62     -66.0942      1.00000
     63     -66.0797      1.00000
     64     -66.0409      1.00000
     65     -65.9971      1.00000
     66     -65.9969      1.00000
     67     -65.9930      1.00000
     68     -65.9884      1.00000
     69     -65.9501      1.00000
     70     -65.9423      1.00000
     71     -65.8925      1.00000
     72     -65.8041      1.00000
     73     -65.7826      1.00000
     74     -65.7788      1.00000
     75     -65.7322      1.00000
     76     -65.7064      1.00000
     77     -65.6859      1.00000
     78     -65.3809      1.00000
     79     -65.3647      1.00000
     80     -65.3315      1.00000
     81     -64.9140      1.00000
     82     -64.8729      1.00000
     83     -64.7993      1.00000
     84     -64.6047      1.00000
     85     -64.5611      1.00000
     86     -64.5153      1.00000
     87     -64.4613      1.00000
     88     -64.4177      1.00000
     89     -64.3562      1.00000
     90     -64.2759      1.00000
     91     -64.2414      1.00000
     92     -64.1952      1.00000
     93     -25.9956      1.00000
     94     -25.7218      1.00000
     95     -25.5657      1.00000
     96     -25.4835      1.00000
     97     -25.0242      1.00000
     98     -24.9618      1.00000
     99     -24.9346      1.00000
    100     -24.8878      1.00000
    101     -24.6390      1.00000
    102     -24.6378      1.00000
    103     -24.5992      1.00000
    104     -24.2434      1.00000
    105     -23.9694      1.00000
    106     -23.7505      1.00000
    107     -23.6111      1.00000
    108     -23.5063      1.00000
    109     -23.2336      1.00000
    110     -23.2255      1.00000
    111     -23.1601      1.00000
    112     -23.1076      1.00000
    113     -23.0878      1.00000
    114     -23.0305      1.00000
    115     -23.0071      1.00000
    116     -22.9846      1.00000
    117     -22.9509      1.00000
    118     -22.8780      1.00000
    119     -22.7476      1.00000
    120     -22.7083      1.00000
    121     -22.6771      1.00000
    122     -22.6546      1.00000
    123     -22.6211      1.00000
    124     -22.4899      1.00000
    125     -22.3660      1.00000
    126     -22.2746      1.00000
    127     -22.2563      1.00000
    128     -22.2450      1.00000
    129     -22.1992      1.00000
    130     -22.1621      1.00000
    131     -22.0701      1.00000
    132     -22.0383      1.00000
    133     -21.9971      1.00000
    134     -21.9886      1.00000
    135     -21.9299      1.00000
    136     -21.8975      1.00000
    137     -21.8243      1.00000
    138     -21.7596      1.00000
    139     -21.7573      1.00000
    140     -21.7264      1.00000
    141     -21.3235      1.00000
    142     -21.1783      1.00000
    143     -20.9954      1.00000
    144     -20.9395      1.00000
    145     -20.7822      1.00000
    146     -20.7046      1.00000
    147     -20.6633      1.00000
    148     -20.5849      1.00000
    149     -20.4424      1.00000
    150     -20.3556      1.00000
    151     -20.0467      1.00000
    152     -19.9079      1.00000
    153     -19.8967      1.00000
    154     -19.8463      1.00000
    155     -19.6136      1.00000
    156     -19.4128      1.00000
    157     -19.2666      1.00000
    158     -19.2002      1.00000
    159     -18.9797      1.00000
    160     -18.9108      1.00000
    161     -18.8448      1.00000
    162     -18.8073      1.00000
    163     -18.5815      1.00000
    164     -18.4086      1.00000
    165     -14.4686      1.00000
    166     -14.3673      1.00000
    167     -13.8988      1.00000
    168     -13.4681      1.00000
    169     -12.8965      1.00000
    170     -12.8401      1.00000
    171     -12.7224      1.00000
    172     -12.5289      1.00000
    173     -12.3500      1.00000
    174     -12.1933      1.00000
    175     -12.0623      1.00000
    176     -11.6360      1.00000
    177     -11.4174      1.00000
    178     -11.1994      1.00000
    179     -10.9268      1.00000
    180     -10.8328      1.00000
    181     -10.8104      1.00000
    182     -10.6201      1.00000
    183     -10.5594      1.00000
    184     -10.4972      1.00000
    185     -10.3875      1.00000
    186     -10.2951      1.00000
    187     -10.2697      1.00000
    188     -10.0622      1.00000
    189     -10.0147      1.00000
    190      -9.9980      1.00000
    191      -9.8531      1.00000
    192      -9.8467      1.00000
    193      -9.7583      1.00000
    194      -9.5944      1.00000
    195      -9.5042      1.00000
    196      -9.4566      1.00000
    197      -9.3255      1.00000
    198      -9.2853      1.00000
    199      -9.2311      1.00000
    200      -9.1768      1.00000
    201      -9.1245      1.00000
    202      -9.0856      1.00000
    203      -9.0138      1.00000
    204      -8.9398      1.00000
    205      -8.8631      1.00000
    206      -8.8427      1.00000
    207      -8.7507      1.00000
    208      -8.7254      1.00000
    209      -8.6721      1.00000
    210      -8.5575      1.00000
    211      -8.5345      1.00000
    212      -8.4650      1.00000
    213      -8.3142      1.00000
    214      -8.2838      1.00000
    215      -8.0796      1.00000
    216      -7.9733      1.00000
    217      -7.9461      1.00000
    218      -7.8734      1.00000
    219      -7.8274      1.00000
    220      -7.8017      1.00000
    221      -7.7632      1.00000
    222      -7.7368      1.00000
    223      -7.6632      1.00000
    224      -7.6195      1.00000
    225      -7.5509      1.00000
    226      -7.5269      1.00000
    227      -7.4946      1.00000
    228      -7.3846      1.00000
    229      -7.3737      1.00000
    230      -7.3369      1.00000
    231      -7.3026      1.00000
    232      -7.2196      1.00000
    233      -7.1433      1.00000
    234      -7.0820      1.00000
    235      -6.9901      1.00000
    236      -6.9562      1.00000
    237      -6.9275      1.00000
    238      -6.8842      1.00000
    239      -6.8322      1.00000
    240      -6.7975      1.00000
    241      -6.7438      1.00000
    242      -6.6797      1.00000
    243      -6.6464      1.00000
    244      -6.5692      1.00000
    245      -6.4749      1.00000
    246      -6.4606      1.00000
    247      -6.4543      1.00000
    248      -6.4151      1.00000
    249      -6.3421      1.00000
    250      -6.2988      1.00000
    251      -6.2253      1.00000
    252      -6.2229      1.00000
    253      -6.1906      1.00000
    254      -6.1772      1.00000
    255      -6.1611      1.00000
    256      -6.1232      1.00000
    257      -6.0912      1.00000
    258      -6.0537      1.00000
    259      -6.0170      1.00000
    260      -5.9716      1.00000
    261      -5.9572      1.00000
    262      -5.9098      1.00000
    263      -5.8721      1.00000
    264      -5.8622      1.00000
    265      -5.8290      1.00000
    266      -5.8084      1.00000
    267      -5.8022      1.00000
    268      -5.7725      1.00000
    269      -5.7331      1.00000
    270      -5.7184      1.00000
    271      -5.6930      1.00000
    272      -5.6688      1.00000
    273      -5.6321      1.00000
    274      -5.6078      1.00000
    275      -5.5600      1.00000
    276      -5.5477      1.00000
    277      -5.5392      1.00000
    278      -5.4949      1.00000
    279      -5.4477      1.00000
    280      -5.4415      1.00000
    281      -5.4376      1.00000
    282      -5.4169      1.00000
    283      -5.3937      1.00000
    284      -5.3702      1.00000
    285      -5.3364      1.00000
    286      -5.3139      1.00000
    287      -5.2995      1.00000
    288      -5.2743      1.00000
    289      -5.2485      1.00000
    290      -5.2358      1.00000
    291      -5.1962      1.00000
    292      -5.1589      1.00000
    293      -5.1043      1.00000
    294      -5.0696      1.00000
    295      -5.0187      1.00000
    296      -4.9838      1.00000
    297      -4.9499      1.00000
    298      -4.8874      1.00000
    299      -4.8622      1.00000
    300      -4.8385      1.00000
    301      -4.7872      1.00000
    302      -4.7446      1.00000
    303      -4.7326      1.00000
    304      -4.6682      1.00000
    305      -4.6253      1.00000
    306      -4.6144      1.00000
    307      -4.5856      1.00000
    308      -4.5439      1.00000
    309      -4.5221      1.00000
    310      -4.4928      1.00000
    311      -4.4545      1.00000
    312      -4.4152      1.00000
    313      -4.3911      1.00000
    314      -4.3866      1.00000
    315      -4.3272      1.00000
    316      -4.3165      1.00000
    317      -4.2761      1.00000
    318      -4.2372      1.00000
    319      -4.2168      1.00000
    320      -4.1900      1.00000
    321      -4.1655      1.00000
    322      -4.1416      1.00000
    323      -4.1061      1.00000
    324      -4.0697      1.00000
    325      -4.0063      1.00000
    326      -3.9839      1.00000
    327      -3.9649      1.00000
    328      -3.9167      1.00000
    329      -3.9060      1.00000
    330      -3.8899      1.00000
    331      -3.8860      1.00000
    332      -3.8338      1.00000
    333      -3.8262      1.00000
    334      -3.7945      1.00000
    335      -3.7580      1.00000
    336      -3.7317      1.00000
    337      -3.7228      1.00000
    338      -3.7120      1.00000
    339      -3.6679      1.00000
    340      -3.6099      1.00000
    341      -3.5729      1.00000
    342      -3.5666      1.00000
    343      -3.5026      1.00000
    344      -3.4892      1.00000
    345      -3.4509      1.00000
    346      -3.3947      1.00000
    347      -3.3423      1.00000
    348      -3.2895      1.00000
    349      -3.2194      1.00000
    350      -3.1823      1.00000
    351      -3.0970      1.00000
    352      -3.0518      1.00000
    353      -2.9904      1.00000
    354      -2.9829      1.00000
    355      -2.9572      1.00000
    356      -2.9372      1.00000
    357      -2.8819      1.00000
    358      -2.8525      1.00000
    359      -2.7917      1.00000
    360      -2.7377      1.00000
    361      -2.7302      1.00000
    362      -2.6717      1.00000
    363      -2.5729      1.00000
    364      -2.5024      1.00000
    365      -2.4562      1.00000
    366      -2.4409      1.00000
    367      -2.3791      1.00000
    368      -2.3579      1.00000
    369      -2.3219      1.00000
    370      -2.3187      1.00000
    371      -2.2493      1.00000
    372      -2.1634      1.00000
    373      -1.9933      1.00000
    374      -1.9428      1.00000
    375      -1.9015      1.00000
    376      -1.8580      1.00000
    377      -1.7945      1.00000
    378      -1.7815      1.00000
    379      -1.7314      1.00000
    380      -1.6935      1.00000
    381      -1.6342      1.00000
    382      -1.4975      1.00000
    383      -1.4505      1.00000
    384      -1.4259      1.00000
    385      -1.2758      1.00000
    386      -1.0460      1.00000
    387       2.7250      0.00000
    388       3.7489      0.00000
    389       3.9609      0.00000
    390       4.0893      0.00000
    391       4.3512      0.00000
    392       4.5191      0.00000
    393       4.5889      0.00000
    394       4.6720      0.00000
    395       4.9341      0.00000
    396       4.9995      0.00000
    397       5.1263      0.00000
    398       5.2313      0.00000
    399       5.2786      0.00000
    400       5.3368      0.00000
    401       5.5487      0.00000
    402       5.6094      0.00000
    403       5.7098      0.00000
    404       5.7360      0.00000
    405       5.7996      0.00000
    406       5.8447      0.00000
    407       5.8896      0.00000
    408       5.9245      0.00000
    409       5.9599      0.00000
    410       5.9822      0.00000
    411       5.9934      0.00000
    412       6.0575      0.00000
    413       6.0972      0.00000
    414       6.1422      0.00000
    415       6.1791      0.00000
    416       6.2087      0.00000
    417       6.2239      0.00000
    418       6.3597      0.00000
    419       6.4076      0.00000
    420       6.4200      0.00000
    421       6.4564      0.00000
    422       6.5081      0.00000
    423       6.5340      0.00000
    424       6.5881      0.00000
    425       6.6414      0.00000
    426       6.6607      0.00000
    427       6.7081      0.00000
    428       6.8023      0.00000
    429       6.8724      0.00000
    430       6.8938      0.00000
    431       6.9108      0.00000
    432       6.9541      0.00000
    433       6.9942      0.00000
    434       7.0344      0.00000
    435       7.0525      0.00000
    436       7.1184      0.00000
    437       7.1532      0.00000
    438       7.1719      0.00000
    439       7.1973      0.00000
    440       7.2234      0.00000
    441       7.3125      0.00000
    442       7.3296      0.00000
    443       7.3581      0.00000
    444       7.3715      0.00000
    445       7.3915      0.00000
    446       7.4115      0.00000
    447       7.4405      0.00000
    448       7.4683      0.00000
    449       7.5100      0.00000
    450       7.5349      0.00000
    451       7.5769      0.00000
    452       7.6402      0.00000
    453       7.6526      0.00000
    454       7.6806      0.00000
    455       7.7006      0.00000
    456       7.7038      0.00000
    457       7.7438      0.00000
    458       7.7718      0.00000
    459       7.7961      0.00000
    460       7.8119      0.00000
    461       7.8383      0.00000
    462       7.9112      0.00000
    463       7.9353      0.00000
    464       7.9495      0.00000
    465       8.0017      0.00000
    466       8.0274      0.00000
    467       8.0481      0.00000
    468       8.1084      0.00000
    469       8.1317      0.00000
    470       8.1471      0.00000
    471       8.2099      0.00000
    472       8.2284      0.00000
    473       8.2565      0.00000
    474       8.2676      0.00000
    475       8.3226      0.00000
    476       8.3365      0.00000
    477       8.3819      0.00000
    478       8.4371      0.00000
    479       8.4471      0.00000
    480       8.4741      0.00000
    481       8.5065      0.00000
    482       8.5358      0.00000
    483       8.5510      0.00000
    484       8.5980      0.00000
    485       8.6441      0.00000
    486       8.6515      0.00000
    487       8.6725      0.00000
    488       8.6889      0.00000
    489       8.7222      0.00000
    490       8.7638      0.00000
    491       8.8011      0.00000
    492       8.8271      0.00000
    493       8.8687      0.00000
    494       8.9253      0.00000
    495       8.9810      0.00000
    496       9.0022      0.00000
    497       9.0068      0.00000
    498       9.0658      0.00000
    499       9.1099      0.00000
    500       9.1248      0.00000
    501       9.1428      0.00000
    502       9.1507      0.00000
    503       9.2218      0.00000
    504       9.2358      0.00000
    505       9.2791      0.00000
    506       9.2840      0.00000
    507       9.3268      0.00000
    508       9.3389      0.00000
    509       9.4218      0.00000
    510       9.4512      0.00000
    511       9.4984      0.00000
    512       9.5434      0.00000
    513       9.5573      0.00000
    514       9.5793      0.00000
    515       9.6184      0.00000
    516       9.6522      0.00000
    517       9.7344      0.00000
    518       9.7422      0.00000
    519       9.7581      0.00000
    520       9.8094      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
-79.932  16.358 -16.509  -0.031   0.006   0.103  -0.027   0.005
 16.358   3.734  -6.547   0.005  -0.002  -0.012   0.005  -0.002
-16.509  -6.547  15.593  -0.000   0.003   0.029   0.002  -0.000
 -0.031   0.005  -0.000 -74.294  -0.002   0.000 -64.748  -0.001
  0.006  -0.002   0.003  -0.002 -74.322  -0.001  -0.001 -64.793
  0.103  -0.012   0.029   0.000  -0.001 -74.280  -0.008  -0.001
 -0.027   0.005   0.002 -64.748  -0.001  -0.008 -56.482  -0.000
  0.005  -0.002  -0.000  -0.001 -64.793  -0.001  -0.000 -56.536
  0.090  -0.011   0.014  -0.008  -0.001 -64.753  -0.013  -0.001
 -0.019  -0.001  -0.002   7.845  -0.004   0.072   4.362  -0.005
  0.009   0.001  -0.013  -0.004   8.017   0.001  -0.005   4.559
  0.048  -0.019  -0.004   0.072   0.001   8.002   0.080   0.001
 -0.009  -0.036   0.026   0.073  -0.002  -0.033   0.064  -0.003
 -0.001   0.002  -0.000   0.007  -0.031  -0.002   0.006  -0.028
 -0.029  -0.028   0.016   0.015   0.006  -0.044   0.013   0.005
 -0.001  -0.000   0.001  -0.002   0.071   0.005  -0.003   0.062
 -0.002  -0.039   0.025   0.025  -0.001   0.073   0.021  -0.001
 -0.067   0.015   0.131  -0.049  -0.000   0.019  -0.045   0.000
  0.006  -0.001  -0.010  -0.004   0.021  -0.000  -0.004   0.019
 -0.044   0.010   0.128  -0.013  -0.007   0.028  -0.012  -0.007
  0.000   0.000   0.000  -0.000  -0.052  -0.006   0.000  -0.047
 -0.081   0.016   0.150  -0.025  -0.001  -0.052  -0.021  -0.001
  0.129   0.054  -0.056   0.027   0.003  -0.002   0.021   0.003
 -0.009  -0.004   0.003   0.003  -0.006   0.003   0.002  -0.004
  0.102   0.052  -0.054   0.007   0.008  -0.015   0.007   0.008
  0.001   0.000  -0.000   0.003   0.033   0.007   0.003   0.026
  0.145   0.060  -0.059   0.016   0.002   0.031   0.015   0.002
 -0.005   0.000   0.014  -0.028  -0.000  -0.017  -0.020  -0.000
 -0.002  -0.001   0.004  -0.001  -0.016   0.001  -0.001  -0.011
 -0.002  -0.001   0.004  -0.037   0.001   0.011  -0.027   0.000
 -0.001  -0.000   0.002  -0.001  -0.021   0.000  -0.001  -0.015
 -0.002   0.000   0.006   0.011  -0.000  -0.015   0.008  -0.000
 -0.001  -0.000   0.003  -0.001  -0.017  -0.000  -0.001  -0.011
 -0.001   0.001   0.006   0.037   0.000  -0.029   0.027   0.000
  0.007   0.005   0.001   0.032   0.001   0.009   0.040   0.001
  0.005   0.003  -0.001   0.001   0.013  -0.000   0.001   0.020
  0.003   0.003   0.005   0.060   0.000  -0.019   0.065  -0.000
  0.002   0.001  -0.001   0.001   0.027  -0.001   0.002   0.033
  0.003   0.002  -0.001  -0.019   0.001   0.024  -0.020   0.001
  0.003   0.002  -0.001   0.002   0.012   0.000   0.002   0.019
  0.002  -0.000  -0.005  -0.062  -0.000   0.034  -0.065  -0.000
 pseudopotential strength for first ion, spin component:           2
-79.931  16.362 -16.512  -0.031   0.006   0.102  -0.028   0.005
 16.362   3.734  -6.545   0.005  -0.002  -0.012   0.005  -0.002
-16.512  -6.545  15.598  -0.001   0.003   0.028   0.001  -0.001
 -0.031   0.005  -0.001 -74.316  -0.002   0.003 -64.766  -0.001
  0.006  -0.002   0.003  -0.002 -74.327  -0.001  -0.001 -64.797
  0.102  -0.012   0.028   0.003  -0.001 -74.297  -0.005  -0.001
 -0.028   0.005   0.001 -64.766  -0.001  -0.005 -56.498  -0.001
  0.005  -0.002  -0.001  -0.001 -64.797  -0.001  -0.001 -56.540
  0.089  -0.010   0.013  -0.005  -0.001 -64.767  -0.011  -0.001
 -0.020  -0.001  -0.002   7.833  -0.004   0.072   4.352  -0.005
  0.009   0.001  -0.013  -0.004   8.011   0.001  -0.005   4.554
  0.047  -0.019  -0.003   0.072   0.001   7.991   0.080   0.001
 -0.005  -0.036   0.026   0.073  -0.003  -0.034   0.063  -0.003
 -0.002   0.002  -0.000   0.007  -0.031  -0.003   0.006  -0.028
 -0.019  -0.030   0.017   0.015   0.006  -0.043   0.013   0.005
 -0.001  -0.000   0.001  -0.003   0.071   0.005  -0.003   0.062
  0.001  -0.039   0.025   0.024  -0.001   0.073   0.020  -0.001
 -0.070   0.015   0.132  -0.048  -0.000   0.021  -0.044   0.000
  0.006  -0.001  -0.010  -0.004   0.021  -0.000  -0.004   0.020
 -0.052   0.010   0.125  -0.014  -0.007   0.028  -0.012  -0.007
  0.000   0.000   0.000  -0.000  -0.051  -0.005   0.000  -0.046
 -0.083   0.016   0.150  -0.024  -0.001  -0.051  -0.021  -0.001
  0.130   0.054  -0.053   0.026   0.003  -0.005   0.019   0.003
 -0.009  -0.004   0.003   0.003  -0.007   0.003   0.002  -0.005
  0.108   0.052  -0.050   0.007   0.008  -0.014   0.008   0.008
  0.001   0.000  -0.000   0.003   0.032   0.006   0.003   0.025
  0.146   0.061  -0.056   0.015   0.002   0.030   0.014   0.002
 -0.005   0.000   0.013  -0.029  -0.000  -0.020  -0.020  -0.000
 -0.002  -0.001   0.004  -0.001  -0.016   0.001  -0.001  -0.011
 -0.002  -0.001   0.004  -0.036   0.001   0.010  -0.026   0.000
 -0.001  -0.000   0.003  -0.001  -0.021   0.000  -0.001  -0.015
 -0.002   0.000   0.006   0.010  -0.000  -0.014   0.007  -0.000
 -0.001  -0.000   0.003  -0.002  -0.017  -0.000  -0.001  -0.012
 -0.001   0.001   0.006   0.034   0.000  -0.027   0.024   0.000
  0.007   0.004   0.001   0.033   0.001   0.017   0.041   0.001
  0.005   0.003  -0.001   0.001   0.014   0.000   0.001   0.021
  0.003   0.003   0.005   0.053   0.001  -0.016   0.059  -0.000
  0.002   0.001  -0.001   0.001   0.025  -0.001   0.001   0.032
  0.003   0.002  -0.001  -0.016   0.001   0.021  -0.017   0.001
  0.003   0.002  -0.001   0.002   0.012   0.000   0.002   0.020
  0.002  -0.000  -0.005  -0.048  -0.000   0.029  -0.053  -0.000
 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   0.916   0.002   0.087  -0.070  -0.151  -0.091   0.076   0.163   0.002  -0.002  -0.003   0.308  -0.017   0.283   0.004
  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   0.087   0.000   3.899   0.036  -0.618  -2.053  -0.038   0.660   0.049   0.001  -0.015   0.077   0.011  -0.014  -0.014
  0.000  -0.070  -0.000   0.036   2.213  -0.001  -0.038  -0.245   0.001   0.001   0.008  -0.000  -0.028  -0.043  -0.025   0.018
  0.001  -0.151  -0.002  -0.618  -0.001   2.489   0.661   0.001  -0.542  -0.015  -0.000   0.014  -0.003  -0.030   0.015  -0.019
  0.001  -0.091  -0.000  -2.053  -0.038   0.661   2.221   0.041  -0.705  -0.053  -0.001   0.016  -0.085  -0.012   0.015   0.016
 -0.000   0.076   0.000  -0.038  -0.245   0.001   0.041   0.283  -0.000  -0.001  -0.007  -0.000   0.030   0.047   0.027  -0.020
 -0.001   0.163   0.001   0.660   0.001  -0.542  -0.705  -0.000   0.602   0.016  -0.000  -0.014   0.004   0.033  -0.017   0.021
 -0.000   0.002   0.000   0.049   0.001  -0.015  -0.053  -0.001   0.016   0.001   0.000  -0.000   0.003   0.001  -0.000  -0.001
  0.000  -0.002  -0.000   0.001   0.008  -0.000  -0.001  -0.007  -0.000   0.000   0.000   0.000  -0.001  -0.002  -0.001   0.000
 -0.000  -0.003  -0.000  -0.015  -0.000   0.014   0.016  -0.000  -0.014  -0.000   0.000   0.000  -0.001  -0.001   0.000  -0.000
  0.001   0.308  -0.001   0.077  -0.028  -0.003  -0.085   0.030   0.004   0.003  -0.001  -0.001   1.943   0.003  -0.071   0.001
 -0.000  -0.017   0.000   0.011  -0.043  -0.030  -0.012   0.047   0.033   0.001  -0.002  -0.001   0.003   2.023   0.003  -0.007
  0.001   0.283  -0.001  -0.014  -0.025   0.015   0.015   0.027  -0.017  -0.000  -0.001   0.000  -0.071   0.003   1.947  -0.001
  0.000   0.004  -0.000  -0.014   0.018  -0.019   0.016  -0.020   0.021  -0.001   0.000  -0.000   0.001  -0.007  -0.001   2.010
  0.002   0.334  -0.001  -0.058  -0.012   0.118   0.064   0.013  -0.128  -0.002  -0.000   0.003  -0.075   0.005  -0.074   0.001
  0.001  -0.072  -0.000  -0.065   0.004   0.037   0.071  -0.004  -0.040  -0.002   0.000   0.001  -0.004   0.000   0.014   0.000
 -0.000   0.005   0.000  -0.014   0.004   0.005   0.015  -0.005  -0.005  -0.000   0.000   0.000   0.000  -0.024  -0.000   0.006
  0.001  -0.067  -0.000  -0.009   0.002   0.023   0.010  -0.003  -0.025  -0.000   0.000   0.001   0.014  -0.000  -0.002   0.001
  0.000   0.000   0.000   0.002  -0.009  -0.003  -0.002   0.011   0.004   0.000  -0.000  -0.000   0.000   0.006   0.001  -0.015
  0.001  -0.083  -0.000   0.026   0.004  -0.007  -0.028  -0.004   0.008   0.001   0.000  -0.000   0.015  -0.001   0.015   0.000
  0.000  -0.010  -0.000  -0.009   0.000   0.005   0.010  -0.001  -0.006  -0.000   0.000   0.000   0.001  -0.000   0.002  -0.000
 -0.000   0.001   0.000  -0.002   0.000   0.001   0.002  -0.001  -0.001  -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  -0.004  -0.000   0.000   0.000   0.002  -0.000   0.001   0.000
 -0.000  -0.000   0.000   0.000  -0.001  -0.000  -0.000   0.001   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.001
  0.000  -0.011  -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  -0.014  -0.000   0.053   0.001   0.007  -0.047  -0.002   0.000   0.001   0.000   0.000   0.003   0.000   0.003   0.001
  0.000   0.000  -0.000   0.001   0.018  -0.002  -0.001  -0.013   0.001   0.000   0.000  -0.000   0.003   0.001   0.001   0.005
  0.001   0.006   0.000   0.086  -0.000  -0.029  -0.083  -0.000   0.029   0.002  -0.000  -0.001  -0.002   0.002   0.002   0.001
  0.000  -0.003  -0.000   0.004   0.022  -0.001  -0.004  -0.016   0.000   0.000   0.000  -0.000  -0.001  -0.002   0.002  -0.000
  0.000  -0.007  -0.000  -0.030  -0.000   0.023   0.030   0.000  -0.020  -0.001  -0.000   0.000   0.002   0.000   0.004   0.002
  0.000  -0.003  -0.000   0.005   0.020  -0.001  -0.005  -0.014   0.002   0.000   0.000  -0.000   0.000  -0.001   0.001   0.001
  0.000  -0.019  -0.000  -0.092  -0.001   0.050   0.089   0.001  -0.044  -0.002  -0.000   0.001   0.003  -0.002   0.005  -0.000
  0.000  -0.001  -0.000   0.006   0.000   0.003  -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   0.000   0.003  -0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000   0.000   0.001   0.000  -0.000
  0.000   0.000   0.000   0.008  -0.000  -0.003  -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   0.000   0.003  -0.000  -0.000  -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   0.000   0.003  -0.000  -0.000  -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  -0.000  -0.002   0.002   0.000   0.002  -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  -0.001  -0.000   0.000   0.000  -0.001  -0.000  -0.000   0.001  -0.000  -0.000  -0.000  -0.003  -0.000  -0.000  -0.000
 -0.000  -0.000  -0.000   0.000   0.000  -0.000  -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  -0.003   0.001   0.000   0.003  -0.000  -0.000  -0.000  -0.005  -0.000  -0.000  -0.000
  0.000   0.002  -0.000  -0.000  -0.000   0.001   0.001   0.000  -0.001   0.000   0.000   0.000   0.003   0.000   0.000   0.000
  0.000   0.000   0.000  -0.000  -0.000   0.000   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   0.003  -0.001  -0.000  -0.003   0.000   0.000   0.000   0.005   0.000   0.000   0.000
 -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000  -0.000  -0.000  -0.000   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  -0.003  -0.000  -0.005   0.003   0.000   0.005  -0.000  -0.000  -0.000  -0.007  -0.000  -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   0.000   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  -0.000   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  -0.002  -0.000  -0.003   0.002   0.000   0.004  -0.000  -0.000  -0.000  -0.005  -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  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000
 -0.000   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      0.0060: real time      0.0060
    FORNL :  cpu time      0.2729: real time      0.2736
    STRESS:  cpu time      2.7332: real time      2.7397
    FORCOR:  cpu time      0.4337: real time      0.4347
    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  1008.51237  1008.51237  1008.51237
  Ewald    2013.11050  -906.38972 -6358.32311  -806.11618   624.41171  -817.38167
  Hartree 24872.91795 22057.60778 17525.30511  -701.20816   553.77209  -915.11159
  E(xc)   -4578.38320 -4578.68487 -4577.45754    -0.41610     0.21484    -0.33564
  Local  -42293.37477-36531.80301-26576.92410  1499.20674 -1176.63625  1735.06156
  n-local   445.16631   436.18117   426.23192     8.94708    -3.51033     2.52925
  augment  3755.70333  3748.77412  3757.78308     1.60726    -0.11631    -1.23321
  Kinetic 14776.25571 14765.71792 14794.95555    -2.05858     1.84564    -3.46619
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.09181    -0.08424     0.08329    -0.03794    -0.01861     0.06250
  in kB      -0.06481    -0.05947     0.05879    -0.02678    -0.01313     0.04412
  external pressure =       -0.02 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2269.72
      direct lattice vectors                 reciprocal lattice vectors
    13.789220350  0.155430566  0.161312722     0.072057982  0.041651288 -0.000603014
    -6.755370431 11.685012512 -0.136871436    -0.000964255  0.085028089  0.000498153
     0.163469306 -0.080153790 13.997608029    -0.000839847  0.000351420  0.071452598

  length of vectors
    13.791039783 13.497899127 13.998791998     0.083231882  0.085035016  0.071458397


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.133E+03 0.111E+03 0.818E+03   -.131E+03 -.116E+03 -.817E+03   -.233E+01 0.475E+01 -.137E+01
   0.352E+02 0.395E+03 0.171E+03   -.386E+02 -.396E+03 -.169E+03   0.339E+01 0.842E+00 -.188E+01
   -.625E+02 -.271E+03 -.141E+03   0.623E+02 0.282E+03 0.142E+03   0.230E+00 -.108E+02 -.176E+01
   -.853E+03 -.502E+03 0.857E+02   0.861E+03 0.509E+03 -.849E+02   -.774E+01 -.628E+01 -.780E+00
   0.183E+03 0.206E+03 -.216E+03   -.182E+03 -.207E+03 0.213E+03   -.881E+00 0.938E+00 0.269E+01
   0.203E+02 -.368E+03 -.301E+03   -.232E+02 0.367E+03 0.303E+03   0.290E+01 0.670E+00 -.203E+01
   -.265E+03 -.127E+03 0.244E+03   0.267E+03 0.128E+03 -.245E+03   -.212E+01 -.189E+01 0.972E+00
   0.195E+01 0.332E+03 0.338E+03   -.122E+02 -.325E+03 -.330E+03   0.102E+02 -.740E+01 -.870E+01
   0.196E+02 0.308E+03 0.205E+03   -.183E+02 -.306E+03 -.203E+03   -.122E+01 -.174E+01 -.157E+01
   -.127E+03 -.203E+03 0.182E+03   0.126E+03 0.197E+03 -.184E+03   0.647E+00 0.621E+01 0.193E+01
   0.507E+02 0.325E+03 0.961E+02   -.383E+02 -.326E+03 -.987E+02   -.123E+02 0.116E+01 0.264E+01
   -.223E+03 -.660E+02 -.212E+03   0.230E+03 0.592E+02 0.209E+03   -.695E+01 0.681E+01 0.276E+01
   0.107E+02 -.270E+03 -.141E+03   -.150E+02 0.266E+03 0.140E+03   0.426E+01 0.333E+01 0.753E+00
   0.231E+03 -.431E+02 0.278E+03   -.231E+03 0.471E+02 -.270E+03   -.430E+00 -.395E+01 -.819E+01
   -.251E+03 -.132E+03 0.196E+03   0.250E+03 0.133E+03 -.203E+03   0.956E+00 -.638E+00 0.703E+01
   0.556E+01 0.216E+03 0.304E+03   -.227E+01 -.222E+03 -.305E+03   -.329E+01 0.537E+01 0.148E+01
   -.288E+03 0.135E+03 -.233E+03   0.287E+03 -.139E+03 0.237E+03   0.828E+00 0.309E+01 -.341E+01
   -.225E+03 0.831E+02 -.234E+03   0.224E+03 -.856E+02 0.228E+03   0.559E+00 0.253E+01 0.619E+01
   0.419E+03 -.258E+03 0.265E+03   -.420E+03 0.263E+03 -.251E+03   0.909E+00 -.532E+01 -.141E+02
   0.310E+03 -.937E+02 0.170E+03   -.301E+03 0.917E+02 -.178E+03   -.959E+01 0.196E+01 0.766E+01
   -.135E+02 -.325E+03 -.358E+03   0.258E+01 0.326E+03 0.360E+03   0.110E+02 -.797E+00 -.229E+01
   0.227E+03 0.179E+03 -.232E+03   -.228E+03 -.171E+03 0.237E+03   0.173E+01 -.764E+01 -.504E+01
   0.829E+02 -.307E+03 -.344E+03   -.820E+02 0.302E+03 0.331E+03   -.942E+00 0.467E+01 0.131E+02
   0.118E+03 0.762E+02 -.125E+03   -.119E+03 -.749E+02 0.130E+03   0.162E+01 -.142E+01 -.558E+01
   0.124E+03 0.687E+02 -.101E+03   -.121E+03 -.710E+02 0.976E+02   -.406E+01 0.241E+01 0.365E+01
   -.400E+02 -.757E+02 -.100E+03   0.447E+02 0.776E+02 0.967E+02   -.489E+01 -.198E+01 0.391E+01
   0.154E+03 -.121E+03 0.956E+02   -.158E+03 0.123E+03 -.912E+02   0.409E+01 -.192E+01 -.463E+01
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 -----------------------------------------------------------------------------------------------
   -.129E+02 -.301E+02 0.928E+01   0.703E-12 -.689E-12 -.199E-12   0.128E+02 0.293E+02 -.924E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.92540      7.96814      7.22058        -0.005240     -0.008260      0.005565
     -1.38721      5.06758      7.60416         0.006023     -0.005388      0.007533
     -1.54560      2.71367      1.38662         0.006363     -0.002254     -0.010558
      4.32397      8.78127      8.08807         0.003076      0.006841     -0.006650
      3.97512      3.88526      6.16553        -0.009480     -0.001779     -0.005606
     -1.21520     10.35927     10.75095        -0.011858     -0.002721      0.004706
      8.52230      6.63627      3.18425         0.001103     -0.005333      0.006765
      8.46343      1.43759      3.19486        -0.001459      0.006468      0.008083
      8.62376      8.99288     12.69831         0.008388      0.003495     -0.010855
     -3.80718     11.47167     12.40029        -0.023186      0.000071     -0.011962
      5.59564      8.72981     12.64581        -0.002026      0.007457     -0.001725
      8.54394      9.23206      1.80759        -0.001155      0.007233     -0.000063
      1.65790      2.81132      1.53164        -0.010024     -0.002055      0.002001
     -1.30325      2.57519     12.40057        -0.014151     -0.001465     -0.009120
      9.99829      4.13709      3.38736         0.008585     -0.014307     -0.001504
      5.46817      1.42912      2.86847         0.004652     -0.007353     -0.006416
      1.71425      5.05737     10.66296        -0.005958     -0.008346     -0.001985
      8.53599      1.30944      6.10615        -0.005309      0.000321      0.008691
     -1.20790     10.40448      7.66201        -0.000044      0.003681      0.005745
      5.55395      6.70912      3.18873         0.005852      0.007705      0.007425
      1.74165     10.47397     11.07534        -0.004228      0.003998     -0.005235
     -2.70256      7.76214     10.71420         0.000815     -0.002014     -0.001743
      8.52224      6.45796      6.39290        -0.002300      0.007164      0.001506
     -1.32367      5.07652     10.76220        -0.008397      0.013325      0.005616
      5.51851      1.38585      6.11011         0.010666     -0.008712      0.007142
      5.50255      6.47232      6.44384         0.003596     -0.009867      0.003688
     -2.85106      7.67060      7.52935         0.000827      0.002520      0.010743
      3.91052      4.12228      2.99588        -0.001981     -0.002753      0.007141
      3.32420      7.81565     10.95079        -0.006401      0.011046      0.000207
     10.11733      3.99775      6.46263        -0.007349     -0.012397      0.007009
      3.05933      0.11050      1.68798         0.002229      0.003076     -0.020479
      1.51806      4.98376      7.52444         0.004210     -0.003839     -0.002248
      1.88819     10.46927      7.83287         0.003175     -0.002268      0.000861
      1.95085      2.66258     12.45509         0.009610     -0.016937     -0.007274
      5.37811      9.30923      1.76314         0.008673      0.001496      0.011328
      4.29073     11.57654     12.33626        -0.000053      0.019093      0.002673
     10.88490      0.25268      1.51429         0.015450     -0.000625      0.001405
     12.12304      1.11290      1.55098        -0.000465      0.000328      0.002011
     -1.29163      8.73631     10.59459        -0.007271      0.002798     -0.003924
      0.09904      5.35954     11.23033         0.010854      0.009020      0.002547
     -1.85110      6.51473      7.01926         0.004152     -0.003009      0.006409
      1.86272      6.40858      7.22047        -0.003671     -0.004553      0.010840
      6.90578      1.85223      6.52580         0.010955      0.007263     -0.012517
      5.04520     10.31202     12.02736        -0.002393     -0.002064     -0.008938
      6.78812      9.76981      1.94826        -0.006252      0.006141      0.000891
     -5.19685     10.45993     12.41612        -0.011263     -0.003416     -0.020201
      8.71070      2.97413      3.52300         0.006759      0.002651     -0.001753
      4.93355      5.05092      6.80511         0.008263     -0.007266     -0.019275
      4.81431      3.03285      2.45677         0.006194     -0.002644      0.012241
      2.35501      8.86170     11.45199         0.005384     -0.005626     -0.001912
      0.54671      9.83432      7.30415        -0.005653      0.010531      0.006323
      9.13447      4.96448      7.12120        -0.010101     -0.002812      0.001006
      0.42409      2.56781     12.35003        -0.002683      0.004698      0.008958
      2.23373      1.31360      2.17815         0.003907      0.004347     -0.007846
      7.05751      6.46750      2.47967        -0.002812      0.003395     -0.001492
     11.34350      3.30241      2.75099         0.000288      0.006977      0.008840
     -2.48133     10.93149     11.50046        -0.007566     -0.005801      0.004447
     -1.77628      3.66927     11.10420        -0.005451     -0.002946     -0.005348
     11.41623      4.01729      7.36782         0.000178      0.001962     -0.005953
      4.53320      7.44338      7.17297         0.001575     -0.009242      0.002724
      5.17131      0.02735      6.68625         0.005958     -0.000337     -0.001602
      4.46530      7.58668     11.90767        -0.008812     -0.014285      0.006336
      4.89049      8.30031      2.78198         0.000136     -0.014295      0.004537
      4.43687      0.15903      2.35957         0.008776     -0.004719     -0.001764
     -4.12186      7.56130      6.70501        -0.000569      0.010026     -0.010130
      2.45195      3.83591     11.59034         0.012295      0.005616     -0.000014
      2.46858      3.99405      2.57391         0.009484      0.002217     -0.001438
      2.94090     11.62690     11.65938        -0.004407     -0.007912      0.006514
      8.95547      8.17354      3.08006        -0.003769     -0.009697     -0.010823
      8.89670      0.10778      7.33238        -0.011670      0.006325     -0.000936
      2.44783      4.03723      6.70681        -0.009206     -0.010331     -0.006473
     -4.07674      8.22310     11.53586        -0.000753      0.012795     -0.008913
      9.66346      0.84808      2.14060        -0.004018      0.008907     -0.002496
     -0.01444      2.99652      1.62274         0.001513     -0.001709     -0.002774
      0.15719     10.76385     11.51684         0.001673      0.002288      0.008355
     -2.28350      6.11358     11.24379         0.003942     -0.001216      0.003320
      0.07895      4.65801      6.99592        -0.001472     -0.001558      0.008249
      3.00446      9.46477      7.34242         0.007486      0.007960      0.003177
      4.50179      2.45075      6.70514         0.005095     -0.003101      0.001612
      7.17618      8.39726     12.25405        -0.007072     -0.001532     -0.022384
      4.41571     10.58640      2.09371         0.011112     -0.000138      0.020004
      2.56403      1.39857     11.91532         0.002928      0.004842     -0.010698
      9.60035      5.59891      2.61108        -0.002122     -0.011966      0.015947
      6.86614      6.63801      7.06434        -0.007044      0.004679      0.003346
      7.09619      1.17746      2.42596         0.006518      0.001120      0.003230
     -2.11781      8.96953      7.21593        -0.002653      0.000410     -0.002463
      2.62975      6.52330     10.60654         0.004055     -0.004378      0.004083
      4.39998      5.50998      2.67068        -0.002099     -0.000290      0.007691
     11.85640      1.12188     12.19245        -0.000272     -0.000123      0.007168
     -4.40498     10.54951      2.00872         0.012744     -0.010636      0.005362
      9.64210      2.56745      6.54811        -0.004424     -0.000657      0.000499
     11.86609      3.16660     14.08892         0.007193     -0.001573     -0.003012
     -1.14936     10.97386      9.23183         0.000754     -0.000971      0.008097
     -1.24531      5.15347      9.18966         0.005711     -0.002724     -0.002289
      3.94845      8.33945      9.59235        -0.005223      0.011020      0.011499
      5.32876      1.41810      4.62616        -0.008269     -0.002478     -0.016477
      5.00288      8.89866      0.35612         0.009244     -0.005956     -0.004597
      3.27569      0.19383      0.19357        -0.009656      0.010001     -0.002785
     10.53734      4.44238      5.09170         0.001674      0.009988     -0.013295
      5.38072      6.69749      4.97161        -0.007198     -0.004050     -0.004456
     -3.12995      7.43390      8.98184         0.007304     -0.004464     -0.008711
      1.62220      4.56152      8.96944        -0.009703     -0.004620      0.008090
      3.95111      4.00017      4.58049         0.008477      0.000675     -0.002372
      3.90412     11.50959     13.90419         0.002882      0.011329      0.009554
      8.76345      8.65182      0.22751        -0.013461      0.009521     -0.007807
      8.62668      0.58686      4.55993        -0.001243      0.007649      0.006495
      1.95846     10.53062      9.32031         0.012007      0.009052     -0.003079
      2.37182      2.96840     13.89034        -0.005041     -0.003474      0.004686
      8.26286      6.26879      4.75545         0.005571     -0.004284      0.003451
 -----------------------------------------------------------------------------------
    total drift:                               -0.043401     -0.776295      0.041494


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1002.84880741 eV

  energy  without entropy=    -1002.84880741  energy(sigma->0) =    -1002.84880741
 
 d Force = 0.1282684E-01[-0.709E-04, 0.257E-01]  d Energy = 0.1312216E-01-0.295E-03
 d Force = 0.1465288E+01[ 0.138E+01, 0.155E+01]  d Ewald  = 0.7620411E+00 0.703E+00


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


    POTLOK:  cpu time      2.2408: real time      2.2462


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


 stress matrix after NEB project (eV)
     -0.09181     -0.04020      0.06250
     -0.03794     -0.08424     -0.01896
      0.05958     -0.01861      0.08329
  FORCES: max atom, RMS     0.026090    0.012656
  FORCE total and by dimension    0.132127    0.023186
  Stress total and by dimension    0.183520    0.091806


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


  
 reached required accuracy - stopping structural energy minimisation
 writing wavefunctions
     LOOP+:  cpu time    897.6888: real time    900.0158
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0    55487. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       7001. 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):     1260.328
                            User time (sec):     1245.620
                          System time (sec):       14.708
                         Elapsed time (sec):     1266.145
  
                   Maximum memory used (kb):      362568.
                   Average memory used (kb):          N/A
  
                          Minor page faults:      1750873
                          Major page faults:            0
                 Voluntary context switches:        29633
