 vasp.6.4.2 20Jul23 (build Aug 17 2023 11:51:49) complex                        
  
 executed on             LinuxIFC date 2024.09.04  17:58:16
 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  0.451  0.309  0.724-  66 2.27
   2  0.320  0.871  0.785-  75 1.57  93 1.59  57 1.64  39 1.65
   3  0.659  0.551  0.448-  84 1.58  60 1.59 100 1.61  48 1.68
   4  0.345  0.451  0.775-  40 1.59  66 1.61 102 1.62  87 1.67
   5  0.676  0.126  0.455-  43 1.58 106 1.61  70 1.65  91 1.66   9 3.11
   6  0.337  0.891  0.547-  86 1.58  61 1.58  93 1.62  51 1.68
   7  0.659  0.548  0.210-  88 1.58  63 1.58 100 1.60  55 1.69
   8  0.333  0.457  0.539-  42 1.58 102 1.60  71 1.65  77 1.66
   9  0.669  0.114  0.222-  47 1.58 106 1.62  85 1.64  73 1.64   5 3.11
  10  0.006  0.224  0.119-  56 1.67  92 1.75  74 1.75  38 1.78
  11  0.116  0.448  0.786-  40 1.72  58 1.73  76 1.75  94 1.77
  12  0.554  0.683  0.533-  60 1.70  42 1.75  78 1.76  95 1.78
  13  0.450  0.127  0.465-  61 1.70  43 1.74  79 1.76  96 1.77
  14  0.782  0.010  0.880-  68 1.67  89 1.74 104 1.75  44 1.80
  15  0.891  0.344  0.205-  56 1.67  47 1.75  83 1.77  99 1.79
  16  0.120  0.675  0.536-  65 1.67  86 1.72 101 1.77  41 1.81
  17  0.453  0.325  0.204-  88 1.70  67 1.73 103 1.74  49 1.76
  18  0.768  0.780  0.120-  63 1.69  81 1.73  97 1.75  45 1.78
  19  0.228  0.992  0.113-  54 1.73  64 1.74  98 1.74  90 1.74
  20  0.548  0.895  0.797-  68 1.67  75 1.73 107 1.77  50 1.81
  21  0.990  0.768  0.883-  72 1.73  80 1.74  46 1.74 105 1.75
  22  0.230  0.225  0.879- 108 1.72  66 1.73  82 1.74  53 1.74
  23  0.880  0.556  0.462-  65 1.67  84 1.70 109 1.79  52 1.81
  24  0.108  0.444  0.546-  41 1.50  94 1.50  77 1.54  59 1.59
  25  0.994  0.773  0.116-  90 1.51  45 1.51 105 1.52  69 1.58
  26  0.218  0.996  0.878-  82 1.51  98 1.52  46 1.53  57 1.54
  27  0.442  0.099  0.223-  96 1.51  49 1.52  64 1.53  85 1.55
  28  0.771  0.780  0.880-  44 1.50  97 1.51  80 1.51  62 1.59
  29  0.558  0.676  0.777-  95 1.50  50 1.50  87 1.54  62 1.59
  30  0.894  0.340  0.450-  99 1.50  52 1.50  91 1.54  59 1.60
  31  0.009  0.217  0.877-  92 1.52  89 1.52  58 1.53  53 1.54
  32  0.560  0.904  0.552- 107 1.50  78 1.51  51 1.54  70 1.56
  33  0.104  0.660  0.780- 101 1.50  76 1.52  72 1.53  39 1.57
  34  0.219  0.212  0.122-  74 1.52  67 1.52 108 1.52  54 1.54
  35  0.785  0.007  0.124- 104 1.51  38 1.52  81 1.52  73 1.56
  36  0.879  0.557  0.217- 109 1.49  83 1.50  55 1.53  69 1.59
  37  0.439  0.340  0.447- 103 1.50  79 1.51  48 1.54  71 1.56
  38  0.889  0.102  0.168-  35 1.52  10 1.78
  39  0.209  0.758  0.829-  33 1.57   2 1.65
  40  0.251  0.480  0.803-   4 1.59  11 1.72
  41  0.130  0.553  0.503-  24 1.50  16 1.81
  42  0.417  0.582  0.509-   8 1.58  12 1.75
  43  0.588  0.165  0.481-   5 1.58  13 1.74
  44  0.792  0.891  0.840-  28 1.50  14 1.80
  45  0.905  0.803  0.139-  25 1.51  18 1.78
  46  0.097  0.905  0.868-  26 1.53  21 1.74
  47  0.755  0.238  0.189-   9 1.58  15 1.75
  48  0.543  0.438  0.491-  37 1.54   3 1.68
  49  0.466  0.208  0.175-  27 1.52  17 1.76
  50  0.537  0.762  0.824-  29 1.50  20 1.81
  51  0.455  0.897  0.506-  32 1.54   6 1.68
  52  0.876  0.428  0.498-  30 1.50  23 1.81
  53  0.108  0.212  0.830-  31 1.54  22 1.74
  54  0.204  0.098  0.150-  34 1.54  19 1.73
  55  0.778  0.553  0.169-  36 1.53   7 1.69
  56  0.996  0.336  0.150-  15 1.67  10 1.67
  57  0.293  0.972  0.807-  26 1.54   2 1.64
  58  0.019  0.329  0.851-  31 1.53  11 1.73
  59  0.003  0.345  0.493-  24 1.59  30 1.60
  60  0.647  0.657  0.473-   3 1.59  12 1.70
  61  0.354  0.011  0.528-   6 1.58  13 1.70
  62  0.666  0.683  0.825-  29 1.59  28 1.59
  63  0.671  0.664  0.181-   7 1.58  18 1.69
  64  0.340  0.001  0.178-  27 1.53  19 1.74
  65  0.000  0.663  0.498-  23 1.67  16 1.67
  66  0.340  0.344  0.827-   4 1.61  22 1.73   1 2.27
  67  0.326  0.304  0.166-  34 1.52  17 1.73
  68  0.665  0.001  0.841-  14 1.67  20 1.67
  69  0.980  0.677  0.189-  25 1.58  36 1.59
  70  0.660  0.021  0.524-  32 1.56   5 1.65
  71  0.341  0.361  0.472-  37 1.56   8 1.65
  72  0.006  0.675  0.809-  33 1.53  21 1.73
  73  0.684  0.020  0.159-  35 1.56   9 1.64
  74  0.122  0.221  0.164-  34 1.52  10 1.75
  75  0.426  0.886  0.840-   2 1.57  20 1.73
  76  0.089  0.553  0.826-  33 1.52  11 1.75
  77  0.203  0.421  0.516-  24 1.54   8 1.66
  78  0.581  0.817  0.504-  32 1.51  12 1.76
  79  0.419  0.233  0.495-  37 1.51  13 1.76
  80  0.864  0.758  0.852-  28 1.51  21 1.74
  81  0.764  0.895  0.165-  35 1.52  18 1.73
  82  0.234  0.106  0.843-  26 1.51  22 1.74
  83  0.902  0.472  0.168-  36 1.50  15 1.77
  84  0.758  0.547  0.501-   3 1.58  23 1.70
  85  0.541  0.079  0.197-  27 1.55   9 1.64
  86  0.239  0.789  0.493-   6 1.58  16 1.72
  87  0.467  0.558  0.808-  29 1.54   4 1.67
  88  0.561  0.444  0.157-   7 1.58  17 1.70
  89  0.902  0.124  0.833-  31 1.52  14 1.74
  90  0.108  0.866  0.140-  25 1.51  19 1.74
  91  0.804  0.223  0.483-  30 1.54   5 1.66
  92  0.007  0.202  0.990-  31 1.52  10 1.75
  93  0.329  0.863  0.666-   2 1.59   6 1.62
  94  0.085  0.428  0.657-  24 1.50  11 1.77
  95  0.575  0.686  0.665-  29 1.50  12 1.78
  96  0.429  0.101  0.336-  27 1.51  13 1.77
  97  0.744  0.765  0.991-  28 1.51  18 1.75
  98  0.256  0.999  0.985-  26 1.52  19 1.74
  99  0.908  0.350  0.338-  30 1.50  15 1.79
 100  0.658  0.530  0.329-   7 1.60   3 1.61
 101  0.122  0.663  0.668-  33 1.50  16 1.77
 102  0.346  0.434  0.655-   8 1.60   4 1.62
 103  0.448  0.333  0.335-  37 1.50  17 1.74
 104  0.789  0.007  0.011-  35 1.51  14 1.75
 105  0.986  0.730  0.010-  25 1.52  21 1.75
 106  0.675  0.092  0.340-   5 1.61   9 1.62
 107  0.549  0.893  0.664-  32 1.50  20 1.77
 108  0.227  0.226  0.008-  34 1.52  22 1.72
 109  0.872  0.548  0.328-  36 1.49  23 1.79
 
  LATTYP: Found a triclinic cell.
 ALAT       =    13.8835958131
 B/A-ratio  =     0.9972990628
 C/A-ratio  =     0.9597422404
 COS(alpha) =     0.0009951050
 COS(beta)  =     0.0146419605
 COS(gamma) =     0.4968979592
  
  Lattice vectors:
  
 A1 = ( -13.8832269317,  -0.0362055156,  -0.0945083281)
 A2 = (  -6.9115217310,  11.9977174796,  -0.0068797877)
 A3 = (  -0.1042653010,  -0.0524022740, -13.3241623625)


Analysis of 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 :    2222.5529

  direct lattice vectors                    reciprocal lattice vectors
    13.883226932  0.036205516  0.094508328     0.071926250  0.041434118 -0.000725798
    -6.911521731 11.997717480 -0.006879788    -0.000214823  0.083225247 -0.000325633
     0.104265301  0.052402274 13.324162363    -0.000510284 -0.000250920  0.075056602

  length of vectors
    13.883595813 13.846097092 13.324673351     0.083010231  0.083226162  0.075058756

  position of ions in fractional coordinates (direct lattice)
     0.451356683  0.309003699  0.724470057
     0.319816758  0.870679874  0.784695741
     0.659032747  0.550768366  0.448382339
     0.345404347  0.451373965  0.774886367
     0.675578128  0.126470281  0.454897031
     0.337240093  0.890886233  0.546992896
     0.659162990  0.547888282  0.210044405
     0.333465998  0.457353724  0.539123479
     0.669041647  0.114233423  0.221565945
     0.006193199  0.223830669  0.118572314
     0.115532469  0.447572006  0.786338015
     0.554059786  0.682606922  0.533470825
     0.449722948  0.127072132  0.465403877
     0.782052452  0.009997151  0.880439184
     0.891265526  0.344234862  0.204713477
     0.119946847  0.674700163  0.536262472
     0.452716393  0.324860929  0.204151974
     0.768355969  0.779826483  0.120143942
     0.228155128  0.992050446  0.113380115
     0.547612569  0.895227028  0.796737187
     0.989515216  0.767745680  0.883461166
     0.229808756  0.225176586  0.878622755
     0.879823943  0.555661132  0.462159336
     0.108447367  0.443963134  0.545963780
     0.993781663  0.772861569  0.116090935
     0.218275630  0.995583269  0.877893173
     0.442275799  0.098628299  0.223349964
     0.770707408  0.780300604  0.879520879
     0.557905165  0.675539910  0.776901114
     0.894316482  0.339977531  0.449512297
     0.008536125  0.216884673  0.876698625
     0.559863129  0.904492869  0.551910097
     0.104271635  0.659532353  0.779913682
     0.219317957  0.212378072  0.121708777
     0.784575106  0.006918484  0.124489084
     0.878998820  0.556568302  0.216835150
     0.439111619  0.339765210  0.446598881
     0.889398051  0.101528036  0.168055483
     0.209057832  0.758010456  0.828643825
     0.250713075  0.479885607  0.803214790
     0.129869000  0.552876456  0.502991629
     0.417151875  0.582107350  0.508770940
     0.588464597  0.164758160  0.481375284
     0.791609768  0.891047687  0.840419173
     0.905090841  0.803273378  0.138678718
     0.096881905  0.904631553  0.867646485
     0.754857470  0.237545576  0.188606272
     0.542855047  0.438200143  0.491127544
     0.465535679  0.207980023  0.174998185
     0.537035486  0.762273288  0.823817329
     0.455428773  0.897086397  0.505531433
     0.876205965  0.427589341  0.497595288
     0.107862794  0.211880748  0.829966005
     0.204059649  0.097970522  0.149808173
     0.777599010  0.553227519  0.169134135
     0.995815096  0.335616420  0.149558276
     0.293192344  0.971802615  0.807394892
     0.019029213  0.329315761  0.850573749
     0.003464467  0.345369248  0.493076990
     0.647172946  0.656512809  0.472915043
     0.353524225  0.011026331  0.528370814
     0.665900232  0.683386675  0.824594889
     0.671115652  0.664143678  0.180808159
     0.339751117  0.000793910  0.178291942
     0.000454093  0.663389641  0.497985134
     0.340431287  0.344485652  0.827166356
     0.325549014  0.304233996  0.166303151
     0.664531320  0.001364291  0.840839720
     0.980345130  0.676667975  0.189043089
     0.659781624  0.021050486  0.524134876
     0.341458956  0.361239968  0.471917703
     0.005943854  0.674867463  0.808550820
     0.683510546  0.019590327  0.159497588
     0.121921862  0.220719724  0.164371576
     0.425649839  0.886313777  0.839881769
     0.089306314  0.552787059  0.825882345
     0.202547147  0.420759627  0.516229774
     0.580610292  0.817355862  0.503731638
     0.418566645  0.232629828  0.495430488
     0.864188515  0.758378630  0.851792219
     0.764208045  0.895489984  0.164695381
     0.234074378  0.106217629  0.843272867
     0.901894022  0.472239760  0.167541378
     0.758373646  0.547343163  0.501021250
     0.540556917  0.079330734  0.196625277
     0.238807461  0.789017527  0.492780376
     0.467326882  0.557944879  0.808123344
     0.561011922  0.444003756  0.157075977
     0.902153400  0.124043859  0.832674953
     0.108253331  0.866277622  0.139576916
     0.803591156  0.222586655  0.483455769
     0.007164794  0.202138865  0.989537359
     0.328865548  0.862846480  0.666170014
     0.084636776  0.428249111  0.656984243
     0.575224434  0.685651064  0.665072931
     0.428651173  0.100751838  0.335637143
     0.744073442  0.765032047  0.990765992
     0.256001632  0.998602281  0.985043004
     0.907562291  0.349505980  0.337763989
     0.658170656  0.530462696  0.329035827
     0.121535252  0.662574486  0.668337340
     0.345784583  0.434466975  0.654602647
     0.447895239  0.333474592  0.334557088
     0.788560379  0.007010088  0.011315721
     0.985504922  0.730070109  0.009635928
     0.675416036  0.091519645  0.339709448
     0.548691513  0.893329615  0.663880165
     0.227228990  0.225521331  0.007954409
     0.872338130  0.547978919  0.328328239

  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)
     0.071926250  0.041434118 -0.000725798     1.000000000 -0.000000000  0.000000000
    -0.000214823  0.083225247 -0.000325633     0.000000000  1.000000000  0.000000000
    -0.000510284 -0.000250920  0.075056602    -0.000000000  0.000000000  1.000000000

  Length of vectors
     0.083010231  0.083226162  0.075058756

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal 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 = 564480
   max r-space proj   IRMAX =   2643   max aug-charges    IRDMAX=   9563
   dimension x,y,z NGX =    84 NGY =   84 NGZ =   80
   dimension x,y,z NGXF=   168 NGYF=  168 NGZF=  160
   support grid    NGXF=   168 NGYF=  168 NGZF=  160
   ions per type =               1   8  14  14  72
   NGX,Y,Z   is equivalent  to a cutoff of  10.06, 10.09,  9.98 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  20.12, 20.17, 19.96 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.  27.73 27.65 26.61*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=  -0.440E-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.               =      20.39       137.60
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.150294  2.173741 18.002912  1.323177
  Thomas-Fermi vector in A             =   2.286959
 
 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 :     2222.55
      direct lattice vectors                 reciprocal lattice vectors
    13.883226932  0.036205516  0.094508328     0.071926250  0.041434118 -0.000725798
    -6.911521731 11.997717480 -0.006879788    -0.000214823  0.083225247 -0.000325633
     0.104265301  0.052402274 13.324162363    -0.000510284 -0.000250920  0.075056602

  length of vectors
    13.883595813 13.846097092 13.324673351     0.083010231  0.083226162  0.075058756


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      600.00
  volume of cell :     2225.11
      direct lattice vectors                 reciprocal lattice vectors
    13.881565261  0.037087111  0.096667897     0.071932488  0.041408555 -0.000737013
    -6.909946154 12.003412028 -0.007689925    -0.000219956  0.083182815 -0.000327689
     0.106221695  0.052809950 13.334333172    -0.000521605 -0.000252222  0.074999530

  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) 
   0.45135668  0.30900370  0.72447006
   0.31981676  0.87067987  0.78469574
   0.65903275  0.55076837  0.44838234
   0.34540435  0.45137397  0.77488637
   0.67557813  0.12647028  0.45489703
   0.33724009  0.89088623  0.54699290
   0.65916299  0.54788828  0.21004441
   0.33346600  0.45735372  0.53912348
   0.66904165  0.11423342  0.22156595
   0.00619320  0.22383067  0.11857231
   0.11553247  0.44757201  0.78633801
   0.55405979  0.68260692  0.53347083
   0.44972295  0.12707213  0.46540388
   0.78205245  0.00999715  0.88043918
   0.89126553  0.34423486  0.20471348
   0.11994685  0.67470016  0.53626247
   0.45271639  0.32486093  0.20415197
   0.76835597  0.77982648  0.12014394
   0.22815513  0.99205045  0.11338012
   0.54761257  0.89522703  0.79673719
   0.98951522  0.76774568  0.88346117
   0.22980876  0.22517659  0.87862276
   0.87982394  0.55566113  0.46215934
   0.10844737  0.44396313  0.54596378
   0.99378166  0.77286157  0.11609093
   0.21827563  0.99558327  0.87789317
   0.44227580  0.09862830  0.22334996
   0.77070741  0.78030060  0.87952088
   0.55790517  0.67553991  0.77690111
   0.89431648  0.33997753  0.44951230
   0.00853613  0.21688467  0.87669863
   0.55986313  0.90449287  0.55191010
   0.10427163  0.65953235  0.77991368
   0.21931796  0.21237807  0.12170878
   0.78457511  0.00691848  0.12448908
   0.87899882  0.55656830  0.21683515
   0.43911162  0.33976521  0.44659888
   0.88939805  0.10152804  0.16805548
   0.20905783  0.75801046  0.82864383
   0.25071307  0.47988561  0.80321479
   0.12986900  0.55287646  0.50299163
   0.41715188  0.58210735  0.50877094
   0.58846460  0.16475816  0.48137528
   0.79160977  0.89104769  0.84041917
   0.90509084  0.80327338  0.13867872
   0.09688190  0.90463155  0.86764648
   0.75485747  0.23754558  0.18860627
   0.54285505  0.43820014  0.49112754
   0.46553568  0.20798002  0.17499818
   0.53703549  0.76227329  0.82381733
   0.45542877  0.89708640  0.50553143
   0.87620597  0.42758934  0.49759529
   0.10786279  0.21188075  0.82996601
   0.20405965  0.09797052  0.14980817
   0.77759901  0.55322752  0.16913413
   0.99581510  0.33561642  0.14955828
   0.29319234  0.97180262  0.80739489
   0.01902921  0.32931576  0.85057375
   0.00346447  0.34536925  0.49307699
   0.64717295  0.65651281  0.47291504
   0.35352423  0.01102633  0.52837081
   0.66590023  0.68338668  0.82459489
   0.67111565  0.66414368  0.18080816
   0.33975112  0.00079391  0.17829194
   0.00045409  0.66338964  0.49798513
   0.34043129  0.34448565  0.82716636
   0.32554901  0.30423400  0.16630315
   0.66453132  0.00136429  0.84083972
   0.98034513  0.67666798  0.18904309
   0.65978162  0.02105049  0.52413488
   0.34145896  0.36123997  0.47191770
   0.00594385  0.67486746  0.80855082
   0.68351055  0.01959033  0.15949759
   0.12192186  0.22071972  0.16437158
   0.42564984  0.88631378  0.83988177
   0.08930631  0.55278706  0.82588235
   0.20254715  0.42075963  0.51622977
   0.58061029  0.81735586  0.50373164
   0.41856664  0.23262983  0.49543049
   0.86418851  0.75837863  0.85179222
   0.76420805  0.89548998  0.16469538
   0.23407438  0.10621763  0.84327287
   0.90189402  0.47223976  0.16754138
   0.75837365  0.54734316  0.50102125
   0.54055692  0.07933073  0.19662528
   0.23880746  0.78901753  0.49278038
   0.46732688  0.55794488  0.80812334
   0.56101192  0.44400376  0.15707598
   0.90215340  0.12404386  0.83267495
   0.10825333  0.86627762  0.13957692
   0.80359116  0.22258665  0.48345577
   0.00716479  0.20213887  0.98953736
   0.32886555  0.86284648  0.66617001
   0.08463678  0.42824911  0.65698424
   0.57522443  0.68565106  0.66507293
   0.42865117  0.10075184  0.33563714
   0.74407344  0.76503205  0.99076599
   0.25600163  0.99860228  0.98504300
   0.90756229  0.34950598  0.33776399
   0.65817066  0.53046270  0.32903583
   0.12153525  0.66257449  0.66833734
   0.34578458  0.43446697  0.65460265
   0.44789524  0.33347459  0.33455709
   0.78856038  0.00701009  0.01131572
   0.98550492  0.73007011  0.00963593
   0.67541604  0.09151964  0.33970945
   0.54869151  0.89332962  0.66388017
   0.22722899  0.22552133  0.00795441
   0.87233813  0.54797892  0.32832824
 
 position of ions in cartesian coordinates  (Angst):
   4.20613856  3.76164455  9.69348775
  -1.49581770 10.49887011 10.47964871
   5.38960438  6.65532012  6.03281400
   1.75643972  5.46856866 10.35425000
   8.55253234  1.56565199  6.12409957
  -1.41836643 10.72947495  7.31396504
   5.38646795  6.60828096  2.85719279
   1.52478579  5.52752537  7.21173759
   8.52203187  1.40637390  3.01462473
  -1.44866597  2.69189482  1.57892216
  -1.40745238  5.41523129 10.48513496
   3.02990767  8.23774011  7.15571896
   5.41386942  1.56524621  6.24274516
  10.88011539  0.19439462 11.80495634
  10.01579934  4.17302880  2.80949936
  -2.94204198  8.12730605  7.15194242
   4.06116703  3.92467850  2.76070454
   5.28999945  9.39025237  1.66806838
  -3.67722718 11.91654282  1.52543253
   1.49832056 10.80225839 10.66145061
   8.52348768  9.29331705 11.85961552
   1.72578411  2.75596724 11.72708192
   8.42251865  6.72273795  6.23721389
  -1.50593636  5.35908039  7.28170485
   8.46735107  9.31463856  1.63541798
  -3.75909149 11.99863317 11.71097064
   5.48183130  1.21103134  3.01707139
   5.39854478  9.43581895 11.78634896
   3.15751908  8.16584761 10.39963569
  10.11310511  4.13488902  6.07155621
  -1.28908492  2.64837109 11.68058944
   1.57882982 10.90104138  7.40042875
  -3.02942748  7.95752729 10.39701363
   1.58967531  2.56237044  1.64093376
  10.85759688  0.11793547  1.73281406
   8.37921455  6.72073651  2.96839039
   3.79455639  4.11570805  5.98971820
  11.66352410  1.25911229  2.32255557
  -2.25020961  9.14538717 11.05552763
   0.24771414  5.80869942 10.72255723
  -1.96577227  6.66431540  6.71041217
   1.82121371  7.02572348  6.81436616
   7.08124868  2.02325268  6.46840375
   4.91922916 10.76323893 11.26656501
   7.02819951  9.67748341  1.92779003
  -4.81688175 10.90248810 11.56359511
   8.85772124  2.88721811  2.58272664
   4.55915756  5.30279206  6.59215274
   5.04392526  2.52131083  2.37427036
   2.27321268  9.20815310 11.02218590
   0.17529827 10.80596918  6.77265294
   9.26115516  5.18789473  6.70990744
   0.11960191  2.58948269 11.06733805
   2.17150082  1.19066101  2.01467973
   6.98957431  6.67448387  2.32325417
  11.52110052  4.07052218  2.08454260
  -2.56199578 11.71233773 10.77888395
  -1.92320082  3.99629842 11.33271552
  -2.28751826  4.16960645  6.56778923
   4.49665496  7.92486826  6.35784339
   4.88693906  0.17277817  7.07343364
   4.60757881  8.26640017 11.04526775
   4.74585945  8.00198106  2.46797411
   4.72994440  0.03116887  2.40769463
  -4.52680507  7.98527349  6.63071371
   2.43160949  4.18871242 11.05110243
   2.43429062  3.67061487  2.24452421
   9.30408020  0.08448999 11.26627930
   8.95325912  8.16387138  2.60683626
   9.06905620  0.30391138  7.04586822
   2.29303893  4.37114733  6.31769356
  -4.49753746  8.13945425 10.76918121
   9.37056311  0.26814410  2.18963443
   0.18429796  2.66116057  2.20011769
  -0.12881310 10.69316489 11.22485085
  -2.49462908  6.67869446 11.00882759
  -0.04225645  5.08254007  6.89457698
   2.46409338  9.85382269  6.76105140
   4.25488581  2.83214306  6.63915385
   6.84498725  9.17473679 11.42587335
   4.43764724 10.78013479  2.26049124
   2.60350636  1.32703330 11.25729582
   9.27477277  5.70723232  2.31433611
   6.79793839  6.62058060  6.74359551
   6.97687945  0.98166249  2.67040846
  -2.08651372  9.50087834  6.58302676
   2.71601623  6.75333234 10.80789439
   4.73629179  5.35557449  2.14287147
  11.75428766  1.56454017 11.17910389
  -4.46983802 10.40458769  1.86401653
   9.66843353  2.72496041  6.51605787
  -1.19444229  2.47731841 13.18404290
  -1.32840874 10.39900386  8.90130176
  -1.71632081  5.17550363  8.75881735
   3.31642316  8.28192538  8.91118608
   5.28970830  1.24189977  4.51190174
   5.14590735  9.25749631 13.26618481
  -3.24502681 12.04183521 13.14219703
  10.21949214  4.24383237  4.58378990
   5.50553514  6.40541320  4.44267992
  -2.82241208  7.98880414  8.91196295
   1.86603024  5.25943400  8.75172243
   3.94829705  4.03468177  4.49772856
  10.90049215  0.11324826  0.22524981
   8.63709775  8.79536057  0.21650636
   8.77983400  1.14028218  4.58954665
   1.51256140 10.77257083  8.89135711
   1.59680542  2.71438499  0.12590932
   8.35773326  6.62328486  4.45337201
 


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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:   74177

 maximum and minimum number of plane-waves per node :      1861     1849

 maximum number of plane-waves:     74177
 maximum index in each direction: 
   IXMAX=   27   IYMAX=   27   IZMAX=   26
   IXMIN=  -27   IYMIN=  -27   IZMIN=  -26


 real space projection operators:
  total allocation   :      43053.91 KBytes
  max/ min on nodes  :       1520.19        919.51


 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    54617. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       6705. kBytes
   fftplans  :       1526. kBytes
   grid      :       6170. kBytes
   one-center:        484. kBytes
   wavefun   :       9732. kBytes
 
     INWAV:  cpu time      2.7749: real time      2.7820
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 55   NGY = 55   NGZ = 53
  (NGX  =168   NGY  =168   NGZ  =160)
  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          386
 Maximum index for augmentation-charges          474 (set IRDMAX)


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


 initial charge from wavefunction
 First call to EWALD:  gamma=   0.136
 Maximum number of real-space cells 3x 3x 3
 Maximum number of reciprocal cells 3x 3x 3

    FEWALD:  cpu time      0.0034: real time      0.0037


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




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


    POTLOK:  cpu time      0.5828: real time      0.5851
    SETDIJ:  cpu time      1.7719: real time      1.7763
    TRIAL :  cpu time      3.2641: real time      3.2758
    CORREC:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      5.6279: real time      5.6465

 eigenvalue-minimisations  :  3940
 total energy-change (2. order) :-0.1006182E+04  (-0.1435824E-03)
 number of electron     771.0000104 magnetization      -1.0000000
 augmentation part      164.1927582 magnetization       0.0082516

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.91386843
  Ewald energy   TEWEN  =     -8244.85705303
  -Hartree energ DENC   =    -61539.51908356
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30921119
  PAW double counting   =     84673.12939668   -92106.16339125
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.27186670
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.18207664 eV

  energy without entropy =    -1006.18207664  energy(sigma->0) =    -1006.18207664


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




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


    TRIAL :  cpu time      2.4534: real time      2.4592
    CORREC:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      2.4547: real time      2.4606

 eigenvalue-minimisations  :  2740
 total energy-change (2. order) :-0.5915675E-04  (-0.5915678E-04)
 number of electron     771.0000104 magnetization      -1.0000000
 augmentation part      164.1927582 magnetization       0.0082516

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.91386843
  Ewald energy   TEWEN  =     -8244.85705303
  -Hartree energ DENC   =    -61539.51908356
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30921119
  PAW double counting   =     84673.12939668   -92106.16339125
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.27192586
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.18213579 eV

  energy without entropy =    -1006.18213579  energy(sigma->0) =    -1006.18213579


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




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


    TRIAL :  cpu time      3.4619: real time      3.4702
    CORREC:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      3.4628: real time      3.4715

 eigenvalue-minimisations  :  4140
 total energy-change (2. order) :-0.6674920E-05  (-0.6675410E-05)
 number of electron     771.0000104 magnetization      -1.0000000
 augmentation part      164.1927582 magnetization       0.0082516

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.91386843
  Ewald energy   TEWEN  =     -8244.85705303
  -Hartree energ DENC   =    -61539.51908356
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30921119
  PAW double counting   =     84673.12939668   -92106.16339125
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.27193253
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.18214247 eV

  energy without entropy =    -1006.18214247  energy(sigma->0) =    -1006.18214247


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




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


    TRIAL :  cpu time      2.7538: real time      2.7603
    CORREC:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      2.7548: real time      2.7615

 eigenvalue-minimisations  :  3270
 total energy-change (2. order) :-0.1171196E-05  (-0.1171363E-05)
 number of electron     771.0000104 magnetization      -1.0000000
 augmentation part      164.1927582 magnetization       0.0082516

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.91386843
  Ewald energy   TEWEN  =     -8244.85705303
  -Hartree energ DENC   =    -61539.51908356
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30921119
  PAW double counting   =     84673.12939668   -92106.16339125
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.27193371
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.18214364 eV

  energy without entropy =    -1006.18214364  energy(sigma->0) =    -1006.18214364


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




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


    TRIAL :  cpu time      2.1431: real time      2.1481
    CORREC:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.1368: real time      0.1371
    --------------------------------------------
      LOOP:  cpu time      2.2808: real time      2.2867

 eigenvalue-minimisations  :  2310
 total energy-change (2. order) :-0.2444867E-06  (-0.2446696E-06)
 number of electron     771.0000104 magnetization      -1.0000000
 augmentation part      164.2078893 magnetization       0.0081079

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.91386843
  Ewald energy   TEWEN  =     -8244.85705303
  -Hartree energ DENC   =    -61539.51908356
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30921119
  PAW double counting   =     84673.12939668   -92106.16339125
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.27193395
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.18214388 eV

  energy without entropy =    -1006.18214388  energy(sigma->0) =    -1006.18214388


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




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


    POTLOK:  cpu time      0.3996: real time      0.4006
    SETDIJ:  cpu time      1.7578: real time      1.7620
    TRIAL :  cpu time      1.8913: real time      1.8970
    CORREC:  cpu time      3.0632: real time      3.0710
    CHARGE:  cpu time      0.1480: real time      0.1483
    --------------------------------------------
      LOOP:  cpu time      7.2610: real time      7.2802

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2189112E-03  (-0.1555706E-04)
 number of electron     771.0000104 magnetization      -1.0000000
 augmentation part      164.2083163 magnetization       0.0080869

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.91386843
  Ewald energy   TEWEN  =     -8244.85705303
  -Hartree energ DENC   =    -61539.32462854
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.31252139
  PAW double counting   =     84669.85941551   -92103.51006922
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.85325893
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.18236280 eV

  energy without entropy =    -1006.18236280  energy(sigma->0) =    -1006.18236280


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




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


    POTLOK:  cpu time      0.4158: real time      0.4168
    SETDIJ:  cpu time      1.7752: real time      1.7794
    TRIAL :  cpu time      1.7769: real time      1.7814
    CORREC:  cpu time      3.1177: real time      3.1254
    CHARGE:  cpu time      0.1367: real time      0.1370
    --------------------------------------------
      LOOP:  cpu time      7.2235: real time      7.2412

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1493710E-04  (-0.8360390E-06)
 number of electron     771.0000104 magnetization      -1.0000000
 augmentation part      164.2082764 magnetization       0.0080836

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.91386843
  Ewald energy   TEWEN  =     -8244.85705303
  -Hartree energ DENC   =    -61539.47998118
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.31839995
  PAW double counting   =     84670.05542515   -92103.76498367
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.64489498
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.18237773 eV

  energy without entropy =    -1006.18237773  energy(sigma->0) =    -1006.18237773


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




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


    POTLOK:  cpu time      0.4018: real time      0.4027
    SETDIJ:  cpu time      1.8168: real time      1.8211
    TRIAL :  cpu time      1.7036: real time      1.7079
    CORREC:  cpu time      3.1680: real time      3.1757
    CHARGE:  cpu time      0.1458: real time      0.1462
    --------------------------------------------
      LOOP:  cpu time      7.2373: real time      7.2550

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1103035E-07  (-0.2251207E-06)
 number of electron     771.0000104 magnetization      -1.0000000
 augmentation part      164.2082188 magnetization       0.0080826

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.91386843
  Ewald energy   TEWEN  =     -8244.85705303
  -Hartree energ DENC   =    -61539.50261079
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.31920340
  PAW double counting   =     84670.08757125   -92103.80045879
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.61973979
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.18237772 eV

  energy without entropy =    -1006.18237772  energy(sigma->0) =    -1006.18237772


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




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


    POTLOK:  cpu time      0.4370: real time      0.4380
    SETDIJ:  cpu time      1.8202: real time      1.8245
    TRIAL :  cpu time      1.8076: real time      1.8123
    CORREC:  cpu time      3.0356: real time      3.0431
    CHARGE:  cpu time      0.1377: real time      0.1380
    --------------------------------------------
      LOOP:  cpu time      7.2391: real time      7.2572

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2512534E-06  (-0.1495537E-06)
 number of electron     771.0000104 magnetization      -1.0000000
 augmentation part      164.2081695 magnetization       0.0080820

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.91386843
  Ewald energy   TEWEN  =     -8244.85705303
  -Hartree energ DENC   =    -61539.50842213
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.31938358
  PAW double counting   =     84670.09760030   -92103.80890258
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.61569363
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.18237747 eV

  energy without entropy =    -1006.18237747  energy(sigma->0) =    -1006.18237747


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




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


    POTLOK:  cpu time      0.4037: real time      0.4046
    SETDIJ:  cpu time      1.8119: real time      1.8162
    TRIAL :  cpu time      1.8022: real time      1.8068
    CORREC:  cpu time      3.1488: real time      3.1565
    CHARGE:  cpu time      0.1685: real time      0.1689
    --------------------------------------------
      LOOP:  cpu time      7.3364: real time      7.3544

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2246088E-06  (-0.1104288E-06)
 number of electron     771.0000104 magnetization      -1.0000000
 augmentation part      164.2081272 magnetization       0.0080817

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.91386843
  Ewald energy   TEWEN  =     -8244.85705303
  -Hartree energ DENC   =    -61539.51205639
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.31948798
  PAW double counting   =     84670.10443987   -92103.81405896
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.61384675
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.18237725 eV

  energy without entropy =    -1006.18237725  energy(sigma->0) =    -1006.18237725


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




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


    POTLOK:  cpu time      0.4415: real time      0.4426
    SETDIJ:  cpu time      1.8224: real time      1.8267
    TRIAL :  cpu time      1.8796: real time      1.8877
    CORREC:  cpu time      3.0903: real time      3.0988
    CHARGE:  cpu time      0.1592: real time      0.1596
    --------------------------------------------
      LOOP:  cpu time      7.3942: real time      7.4168

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1947046E-06  (-0.8664311E-07)
 number of electron     771.0000104 magnetization      -1.0000000
 augmentation part      164.2080907 magnetization       0.0080815

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.91386843
  Ewald energy   TEWEN  =     -8244.85705303
  -Hartree energ DENC   =    -61539.51454507
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.31955387
  PAW double counting   =     84670.10951552   -92103.81753242
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.61302594
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.18237705 eV

  energy without entropy =    -1006.18237705  energy(sigma->0) =    -1006.18237705


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




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


    POTLOK:  cpu time      0.4684: real time      0.4697
    SETDIJ:  cpu time      1.8885: real time      1.8935
    TRIAL :  cpu time      1.6752: real time      1.6799
    CORREC:  cpu time      3.0200: real time      3.0287
    CHARGE:  cpu time      0.1509: real time      0.1513
    --------------------------------------------
      LOOP:  cpu time      7.2044: real time      7.2246

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1682638E-06  (-0.7066111E-07)
 number of electron     771.0000104 magnetization      -1.0000000
 augmentation part      164.2080590 magnetization       0.0080814

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.91386843
  Ewald energy   TEWEN  =     -8244.85705303
  -Hartree energ DENC   =    -61539.51635442
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.31959779
  PAW double counting   =     84670.11349053   -92103.82003688
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.61273089
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.18237688 eV

  energy without entropy =    -1006.18237688  energy(sigma->0) =    -1006.18237688


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




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


    POTLOK:  cpu time      0.4323: real time      0.4334
    SETDIJ:  cpu time      1.8091: real time      1.8139
    TRIAL :  cpu time      1.7230: real time      1.7280
    CORREC:  cpu time      3.0396: real time      3.0482
    CHARGE:  cpu time      0.1365: real time      0.1368
    --------------------------------------------
      LOOP:  cpu time      7.1413: real time      7.1616

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1461740E-06  (-0.5918212E-07)
 number of electron     771.0000104 magnetization      -1.0000000
 augmentation part      164.2080315 magnetization       0.0080814

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.91386843
  Ewald energy   TEWEN  =     -8244.85705303
  -Hartree energ DENC   =    -61539.51772971
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.31962829
  PAW double counting   =     84670.11672407   -92103.82194146
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.61271492
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.18237674 eV

  energy without entropy =    -1006.18237674  energy(sigma->0) =    -1006.18237674


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




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


    POTLOK:  cpu time      0.4079: real time      0.4089
    SETDIJ:  cpu time      1.8121: real time      1.8169
    TRIAL :  cpu time      1.7514: real time      1.7565
    CORREC:  cpu time      3.0907: real time      3.0993
    CHARGE:  cpu time      0.1366: real time      0.1370
    --------------------------------------------
      LOOP:  cpu time      7.2001: real time      7.2202

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1275912E-06  (-0.5053969E-07)
 number of electron     771.0000104 magnetization      -1.0000000
 augmentation part      164.2080073 magnetization       0.0080814

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.91386843
  Ewald energy   TEWEN  =     -8244.85705303
  -Hartree energ DENC   =    -61539.51881324
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.31965023
  PAW double counting   =     84670.11943088   -92103.82345606
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.61284542
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.18237661 eV

  energy without entropy =    -1006.18237661  energy(sigma->0) =    -1006.18237661


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




--------------------------------------- Iteration      1(  15)  ---------------------------------------


    POTLOK:  cpu time      0.4323: real time      0.4333
    SETDIJ:  cpu time      1.7849: real time      1.7897
    TRIAL :  cpu time      1.8149: real time      1.8203
    CORREC:  cpu time      3.1467: real time      3.1553
    CHARGE:  cpu time      0.1574: real time      0.1577
    --------------------------------------------
      LOOP:  cpu time      7.3370: real time      7.3576

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1123117E-06  (-0.4382767E-07)
 number of electron     771.0000104 magnetization      -1.0000000
 augmentation part      164.2079861 magnetization       0.0080814

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.91386843
  Ewald energy   TEWEN  =     -8244.85705303
  -Hartree energ DENC   =    -61539.51969318
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.31966656
  PAW double counting   =     84670.12174832   -92103.82470783
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.61304735
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.18237650 eV

  energy without entropy =    -1006.18237650  energy(sigma->0) =    -1006.18237650


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




--------------------------------------- Iteration      1(  16)  ---------------------------------------


    POTLOK:  cpu time      0.4432: real time      0.4445
    SETDIJ:  cpu time      1.8029: real time      1.8078
    TRIAL :  cpu time      1.7184: real time      1.7232
    CORREC:  cpu time      3.0544: real time      3.0619
    EDDIAG:  cpu time      0.4535: real time      0.4549
    CHARGE:  cpu time      0.1351: real time      0.1354
    --------------------------------------------
      LOOP:  cpu time      7.6087: real time      7.6290

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9906944E-07  (-0.3846516E-07)
 number of electron     771.0000104 magnetization      -1.0000000
 augmentation part      164.2079674 magnetization       0.0080815

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.91386843
  Ewald energy   TEWEN  =     -8244.85705303
  -Hartree energ DENC   =    -61539.52042729
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.31967913
  PAW double counting   =     84670.12376976   -92103.82577786
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.61327713
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.18237640 eV

  energy without entropy =    -1006.18237640  energy(sigma->0) =    -1006.18237640


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


  average scaling for gradient   0.5778


 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 -85.3695       2 -52.8234       3 -52.0825       4 -52.8410       5 -53.2951
       6 -52.1667       7 -52.2537       8 -53.3205       9 -53.0616      10-104.5033
      11-105.4437      12-105.2073      13-105.1202      14-104.7013      15-104.7029
      16-104.4843      17-105.1735      18-105.5176      19-105.8328      20-104.6081
      21-106.0861      22-105.3411      23-104.5230      24 -85.6877      25 -85.5840
      26 -85.1738      27 -84.9961      28 -85.3997      29 -85.5099      30 -85.6091
      31 -84.3293      32 -85.1069      33 -84.9566      34 -84.4959      35 -84.7813
      36 -85.3563      37 -85.1338      38-124.7915      39-125.7781      40-124.2261
      41-125.3344      42-124.3285      43-124.2894      44-125.2300      45-125.5882
      46-125.4716      47-124.0712      48-125.5762      49-125.1047      50-125.2513
      51-125.5940      52-125.3379      53-124.7076      54-124.9584      55-125.8229
      56-122.4373      57-125.8074      58-124.6647      59-126.8022      60-123.6717
      61-123.6767      62-126.6239      63-123.8761      64-125.1413      65-122.4195
      66-124.5077      67-124.7355      68-122.4797      69-126.6941      70-125.8626
      71-125.9061      72-125.2418      73-125.6203      74-124.5770      75-123.8850
      76-125.0606      77-126.2842      78-125.0839      79-125.0827      80-125.5554
      81-124.9797      82-125.1800      83-125.1389      84-123.5136      85-125.7908
      86-123.5568      87-125.9915      88-123.8330      89-124.5347      90-125.6231
      91-126.2242      92-124.6147      93-124.8066      94-125.5940      95-125.4191
      96-125.0482      97-125.4650      98-125.3775      99-125.3783     100-124.6043
     101-125.0243     102-125.1958     103-125.2011     104-124.9393     105-125.6604
     106-125.2366     107-125.0905     108-124.9048     109-125.2733
 
 
 
 E-fermi :   1.7623     XC(G=0):  -6.9076     alpha+bet : -6.3274

 Fermi energy:         1.7623261755

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -139.2670      1.00000
      2    -139.2402      1.00000
      3    -139.0063      1.00000
      4    -138.7813      1.00000
      5    -138.7581      1.00000
      6    -138.1869      1.00000
      7    -138.0996      1.00000
      8    -138.0164      1.00000
      9    -112.6491      1.00000
     10    -106.9103      1.00000
     11    -106.6582      1.00000
     12    -106.3428      1.00000
     13    -106.2670      1.00000
     14    -106.1634      1.00000
     15    -106.0297      1.00000
     16    -105.9945      1.00000
     17    -105.9424      1.00000
     18    -105.5271      1.00000
     19    -105.5243      1.00000
     20    -105.4296      1.00000
     21    -105.3453      1.00000
     22    -105.3263      1.00000
     23    -105.3072      1.00000
     24     -93.5199      1.00000
     25     -93.4878      1.00000
     26     -93.4873      1.00000
     27     -93.4683      1.00000
     28     -93.4425      1.00000
     29     -93.4157      1.00000
     30     -93.2508      1.00000
     31     -93.2339      1.00000
     32     -93.1862      1.00000
     33     -93.0357      1.00000
     34     -93.0108      1.00000
     35     -93.0039      1.00000
     36     -92.9839      1.00000
     37     -92.9569      1.00000
     38     -92.9258      1.00000
     39     -92.4578      1.00000
     40     -92.3913      1.00000
     41     -92.3702      1.00000
     42     -92.3498      1.00000
     43     -92.3220      1.00000
     44     -92.2873      1.00000
     45     -92.2525      1.00000
     46     -92.2274      1.00000
     47     -92.1772      1.00000
     48     -68.5827      1.00000
     49     -68.5510      1.00000
     50     -68.5247      1.00000
     51     -66.6516      1.00000
     52     -66.6391      1.00000
     53     -66.6269      1.00000
     54     -66.4031      1.00000
     55     -66.3845      1.00000
     56     -66.3712      1.00000
     57     -66.1004      1.00000
     58     -66.0770      1.00000
     59     -66.0352      1.00000
     60     -66.0275      1.00000
     61     -65.9908      1.00000
     62     -65.9695      1.00000
     63     -65.9168      1.00000
     64     -65.8926      1.00000
     65     -65.8682      1.00000
     66     -65.7985      1.00000
     67     -65.7571      1.00000
     68     -65.7511      1.00000
     69     -65.7290      1.00000
     70     -65.7267      1.00000
     71     -65.7057      1.00000
     72     -65.6842      1.00000
     73     -65.6723      1.00000
     74     -65.6361      1.00000
     75     -65.3012      1.00000
     76     -65.2912      1.00000
     77     -65.2681      1.00000
     78     -65.2667      1.00000
     79     -65.2121      1.00000
     80     -65.1975      1.00000
     81     -65.1931      1.00000
     82     -65.1642      1.00000
     83     -65.1283      1.00000
     84     -65.0963      1.00000
     85     -65.0924      1.00000
     86     -65.0880      1.00000
     87     -65.0857      1.00000
     88     -65.0744      1.00000
     89     -65.0380      1.00000
     90     -65.0024      1.00000
     91     -65.0006      1.00000
     92     -64.9726      1.00000
     93     -25.4934      1.00000
     94     -25.3816      1.00000
     95     -25.2810      1.00000
     96     -24.6112      1.00000
     97     -24.5871      1.00000
     98     -24.5558      1.00000
     99     -24.4082      1.00000
    100     -24.3622      1.00000
    101     -24.3299      1.00000
    102     -24.2009      1.00000
    103     -24.1685      1.00000
    104     -24.1258      1.00000
    105     -23.8458      1.00000
    106     -23.6660      1.00000
    107     -23.2697      1.00000
    108     -22.9325      1.00000
    109     -22.8971      1.00000
    110     -22.8353      1.00000
    111     -22.6951      1.00000
    112     -22.6867      1.00000
    113     -22.5792      1.00000
    114     -22.4981      1.00000
    115     -22.4653      1.00000
    116     -22.4502      1.00000
    117     -22.3828      1.00000
    118     -22.3413      1.00000
    119     -22.2777      1.00000
    120     -22.2628      1.00000
    121     -22.1858      1.00000
    122     -22.1426      1.00000
    123     -22.1419      1.00000
    124     -22.0873      1.00000
    125     -22.0626      1.00000
    126     -22.0410      1.00000
    127     -22.0276      1.00000
    128     -21.9840      1.00000
    129     -21.9470      1.00000
    130     -21.9346      1.00000
    131     -21.9186      1.00000
    132     -21.8732      1.00000
    133     -21.8471      1.00000
    134     -21.8205      1.00000
    135     -21.7927      1.00000
    136     -21.7281      1.00000
    137     -21.7239      1.00000
    138     -21.6854      1.00000
    139     -21.6253      1.00000
    140     -21.5814      1.00000
    141     -21.5254      1.00000
    142     -21.5073      1.00000
    143     -21.4645      1.00000
    144     -21.4422      1.00000
    145     -21.3968      1.00000
    146     -21.3148      1.00000
    147     -21.2355      1.00000
    148     -21.2123      1.00000
    149     -21.1164      1.00000
    150     -20.9387      1.00000
    151     -20.7027      1.00000
    152     -20.6854      1.00000
    153     -20.5836      1.00000
    154     -20.4713      1.00000
    155     -20.4581      1.00000
    156     -20.4375      1.00000
    157     -20.2379      1.00000
    158     -20.2222      1.00000
    159     -20.1299      1.00000
    160     -19.8921      1.00000
    161     -19.8433      1.00000
    162     -18.5668      1.00000
    163     -18.5168      1.00000
    164     -18.4837      1.00000
    165     -13.8830      1.00000
    166     -13.5500      1.00000
    167     -13.4210      1.00000
    168     -12.6657      1.00000
    169     -12.5252      1.00000
    170     -12.4084      1.00000
    171     -12.2523      1.00000
    172     -11.7338      1.00000
    173     -11.6303      1.00000
    174     -11.5571      1.00000
    175     -11.4707      1.00000
    176     -11.3363      1.00000
    177     -11.2224      1.00000
    178     -10.9266      1.00000
    179     -10.8233      1.00000
    180     -10.6075      1.00000
    181     -10.4980      1.00000
    182     -10.4258      1.00000
    183     -10.2133      1.00000
    184     -10.1056      1.00000
    185     -10.0397      1.00000
    186     -10.0257      1.00000
    187      -9.9470      1.00000
    188      -9.8713      1.00000
    189      -9.8127      1.00000
    190      -9.7447      1.00000
    191      -9.6964      1.00000
    192      -9.6461      1.00000
    193      -9.5763      1.00000
    194      -9.5054      1.00000
    195      -9.4504      1.00000
    196      -9.4129      1.00000
    197      -9.2880      1.00000
    198      -9.2671      1.00000
    199      -9.1691      1.00000
    200      -9.1542      1.00000
    201      -9.0626      1.00000
    202      -9.0269      1.00000
    203      -8.9871      1.00000
    204      -8.9591      1.00000
    205      -8.8472      1.00000
    206      -8.7804      1.00000
    207      -8.7162      1.00000
    208      -8.6707      1.00000
    209      -8.6216      1.00000
    210      -8.5964      1.00000
    211      -8.5916      1.00000
    212      -8.5440      1.00000
    213      -8.5255      1.00000
    214      -8.5031      1.00000
    215      -8.4194      1.00000
    216      -8.3168      1.00000
    217      -8.2594      1.00000
    218      -8.1750      1.00000
    219      -7.9920      1.00000
    220      -7.7919      1.00000
    221      -7.7410      1.00000
    222      -7.7056      1.00000
    223      -7.5721      1.00000
    224      -7.4805      1.00000
    225      -7.3914      1.00000
    226      -7.3042      1.00000
    227      -7.2606      1.00000
    228      -7.1625      1.00000
    229      -7.1416      1.00000
    230      -7.0334      1.00000
    231      -6.9366      1.00000
    232      -6.8853      1.00000
    233      -6.8636      1.00000
    234      -6.7560      1.00000
    235      -6.7454      1.00000
    236      -6.6628      1.00000
    237      -6.5816      1.00000
    238      -6.5693      1.00000
    239      -6.5524      1.00000
    240      -6.5361      1.00000
    241      -6.5039      1.00000
    242      -6.4428      1.00000
    243      -6.4159      1.00000
    244      -6.3975      1.00000
    245      -6.3819      1.00000
    246      -6.3630      1.00000
    247      -6.3343      1.00000
    248      -6.3006      1.00000
    249      -6.2749      1.00000
    250      -6.2611      1.00000
    251      -6.2556      1.00000
    252      -6.2172      1.00000
    253      -6.1936      1.00000
    254      -6.1536      1.00000
    255      -6.1435      1.00000
    256      -6.1020      1.00000
    257      -6.0780      1.00000
    258      -6.0224      1.00000
    259      -5.9974      1.00000
    260      -5.9584      1.00000
    261      -5.9321      1.00000
    262      -5.8772      1.00000
    263      -5.8107      1.00000
    264      -5.7449      1.00000
    265      -5.7249      1.00000
    266      -5.6853      1.00000
    267      -5.6791      1.00000
    268      -5.6760      1.00000
    269      -5.6212      1.00000
    270      -5.6073      1.00000
    271      -5.5295      1.00000
    272      -5.5094      1.00000
    273      -5.4710      1.00000
    274      -5.4385      1.00000
    275      -5.3317      1.00000
    276      -5.2958      1.00000
    277      -5.2572      1.00000
    278      -5.2302      1.00000
    279      -5.1901      1.00000
    280      -5.1579      1.00000
    281      -5.1443      1.00000
    282      -5.1285      1.00000
    283      -5.0723      1.00000
    284      -5.0686      1.00000
    285      -5.0452      1.00000
    286      -5.0214      1.00000
    287      -5.0013      1.00000
    288      -4.9528      1.00000
    289      -4.9461      1.00000
    290      -4.9290      1.00000
    291      -4.8869      1.00000
    292      -4.8782      1.00000
    293      -4.8483      1.00000
    294      -4.8199      1.00000
    295      -4.8049      1.00000
    296      -4.7830      1.00000
    297      -4.7650      1.00000
    298      -4.7147      1.00000
    299      -4.6865      1.00000
    300      -4.6337      1.00000
    301      -4.6087      1.00000
    302      -4.5795      1.00000
    303      -4.5647      1.00000
    304      -4.5491      1.00000
    305      -4.5310      1.00000
    306      -4.5166      1.00000
    307      -4.4782      1.00000
    308      -4.4680      1.00000
    309      -4.4547      1.00000
    310      -4.4263      1.00000
    311      -4.4073      1.00000
    312      -4.3984      1.00000
    313      -4.3724      1.00000
    314      -4.3358      1.00000
    315      -4.3197      1.00000
    316      -4.2469      1.00000
    317      -4.2269      1.00000
    318      -4.2238      1.00000
    319      -4.1615      1.00000
    320      -4.1352      1.00000
    321      -4.1235      1.00000
    322      -4.0810      1.00000
    323      -4.0674      1.00000
    324      -4.0585      1.00000
    325      -4.0253      1.00000
    326      -4.0009      1.00000
    327      -3.9816      1.00000
    328      -3.9645      1.00000
    329      -3.9555      1.00000
    330      -3.9256      1.00000
    331      -3.9156      1.00000
    332      -3.8941      1.00000
    333      -3.8747      1.00000
    334      -3.8577      1.00000
    335      -3.8302      1.00000
    336      -3.8075      1.00000
    337      -3.7863      1.00000
    338      -3.7379      1.00000
    339      -3.7349      1.00000
    340      -3.6643      1.00000
    341      -3.6521      1.00000
    342      -3.6362      1.00000
    343      -3.6213      1.00000
    344      -3.5929      1.00000
    345      -3.5694      1.00000
    346      -3.5380      1.00000
    347      -3.5047      1.00000
    348      -3.4930      1.00000
    349      -3.4517      1.00000
    350      -3.4440      1.00000
    351      -3.4156      1.00000
    352      -3.3988      1.00000
    353      -3.3312      1.00000
    354      -3.3025      1.00000
    355      -3.2809      1.00000
    356      -3.2311      1.00000
    357      -3.2169      1.00000
    358      -3.2107      1.00000
    359      -3.1445      1.00000
    360      -3.1243      1.00000
    361      -3.1191      1.00000
    362      -3.0854      1.00000
    363      -3.0451      1.00000
    364      -3.0357      1.00000
    365      -3.0179      1.00000
    366      -2.9814      1.00000
    367      -2.9493      1.00000
    368      -2.9355      1.00000
    369      -2.8599      1.00000
    370      -2.8402      1.00000
    371      -2.8245      1.00000
    372      -2.7463      1.00000
    373      -2.5704      1.00000
    374      -2.4943      1.00000
    375      -2.2709      1.00000
    376      -2.1894      1.00000
    377      -2.1658      1.00000
    378      -2.0457      1.00000
    379      -2.0033      1.00000
    380      -1.9734      1.00000
    381       0.8234      1.00000
    382       0.8609      1.00000
    383       0.8656      1.00000
    384       0.9098      1.00000
    385       1.0411      1.00000
    386       2.7736      0.00000
    387       3.7159      0.00000
    388       4.3618      0.00000
    389       4.4864      0.00000
    390       4.8828      0.00000
    391       4.9832      0.00000
    392       5.0362      0.00000
    393       5.0942      0.00000
    394       5.1629      0.00000
    395       5.4520      0.00000
    396       5.5322      0.00000
    397       5.6267      0.00000
    398       5.7206      0.00000
    399       5.7652      0.00000
    400       5.8269      0.00000
    401       5.9079      0.00000
    402       5.9145      0.00000
    403       5.9705      0.00000
    404       6.0123      0.00000
    405       6.0464      0.00000
    406       6.0835      0.00000
    407       6.2137      0.00000
    408       6.2864      0.00000
    409       6.4880      0.00000
    410       6.5186      0.00000
    411       6.5326      0.00000
    412       6.5971      0.00000
    413       6.6734      0.00000
    414       6.7088      0.00000
    415       6.7448      0.00000
    416       6.7895      0.00000
    417       6.8402      0.00000
    418       6.8600      0.00000
    419       6.8883      0.00000
    420       6.9051      0.00000
    421       6.9296      0.00000
    422       6.9793      0.00000
    423       7.0038      0.00000
    424       7.0234      0.00000
    425       7.0476      0.00000
    426       7.0909      0.00000
    427       7.1245      0.00000
    428       7.1419      0.00000
    429       7.1878      0.00000
    430       7.2037      0.00000
    431       7.2232      0.00000
    432       7.2430      0.00000
    433       7.2961      0.00000
    434       7.3078      0.00000
    435       7.3270      0.00000
    436       7.3487      0.00000
    437       7.3637      0.00000
    438       7.4045      0.00000
    439       7.4499      0.00000
    440       7.4644      0.00000
    441       7.4881      0.00000
    442       7.5016      0.00000
    443       7.5270      0.00000
    444       7.5818      0.00000
    445       7.5975      0.00000
    446       7.6056      0.00000
    447       7.6456      0.00000
    448       7.6578      0.00000
    449       7.7242      0.00000
    450       7.7370      0.00000
    451       7.7752      0.00000
    452       7.7869      0.00000
    453       7.8159      0.00000
    454       7.8280      0.00000
    455       7.8600      0.00000
    456       7.9260      0.00000
    457       7.9341      0.00000
    458       7.9540      0.00000
    459       7.9975      0.00000
    460       8.0185      0.00000
    461       8.0397      0.00000
    462       8.0601      0.00000
    463       8.0745      0.00000
    464       8.0964      0.00000
    465       8.1127      0.00000
    466       8.1724      0.00000
    467       8.2038      0.00000
    468       8.2175      0.00000
    469       8.2611      0.00000
    470       8.2902      0.00000
    471       8.3050      0.00000
    472       8.3389      0.00000
    473       8.3647      0.00000
    474       8.3904      0.00000
    475       8.4163      0.00000
    476       8.4318      0.00000
    477       8.4913      0.00000
    478       8.5186      0.00000
    479       8.5421      0.00000
    480       8.5883      0.00000
    481       8.6229      0.00000
    482       8.6306      0.00000
    483       8.6646      0.00000
    484       8.7036      0.00000
    485       8.7297      0.00000
    486       8.7439      0.00000
    487       8.7748      0.00000
    488       8.8360      0.00000
    489       8.8380      0.00000
    490       8.9123      0.00000
    491       8.9308      0.00000
    492       8.9813      0.00000
    493       9.0006      0.00000
    494       9.0261      0.00000
    495       9.0504      0.00000
    496       9.0932      0.00000
    497       9.1023      0.00000
    498       9.1208      0.00000
    499       9.1551      0.00000
    500       9.1898      0.00000
    501       9.1976      0.00000
    502       9.2667      0.00000
    503       9.2762      0.00000
    504       9.3225      0.00000
    505       9.3662      0.00000
    506       9.3733      0.00000
    507       9.3880      0.00000
    508       9.4596      0.00000
    509       9.4664      0.00000
    510       9.5195      0.00000
    511       9.5577      0.00000
    512       9.5902      0.00000
    513       9.6450      0.00000
    514       9.6706      0.00000
    515       9.6867      0.00000
    516       9.7391      0.00000
    517       9.7991      0.00000
    518       9.8184      0.00000
    519       9.8761      0.00000
    520       9.8917      0.00000
 Fermi energy:         1.7623261755

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -139.2670      1.00000
      2    -139.2402      1.00000
      3    -139.0062      1.00000
      4    -138.7822      1.00000
      5    -138.7580      1.00000
      6    -138.1867      1.00000
      7    -138.0996      1.00000
      8    -138.0168      1.00000
      9    -112.6793      1.00000
     10    -106.9104      1.00000
     11    -106.6582      1.00000
     12    -106.3428      1.00000
     13    -106.2671      1.00000
     14    -106.1637      1.00000
     15    -106.0297      1.00000
     16    -105.9945      1.00000
     17    -105.9425      1.00000
     18    -105.5271      1.00000
     19    -105.5243      1.00000
     20    -105.4296      1.00000
     21    -105.3453      1.00000
     22    -105.3263      1.00000
     23    -105.3072      1.00000
     24     -93.5200      1.00000
     25     -93.4878      1.00000
     26     -93.4874      1.00000
     27     -93.4684      1.00000
     28     -93.4426      1.00000
     29     -93.4157      1.00000
     30     -93.2508      1.00000
     31     -93.2339      1.00000
     32     -93.1862      1.00000
     33     -93.0357      1.00000
     34     -93.0108      1.00000
     35     -93.0043      1.00000
     36     -92.9839      1.00000
     37     -92.9566      1.00000
     38     -92.9258      1.00000
     39     -92.4579      1.00000
     40     -92.3914      1.00000
     41     -92.3702      1.00000
     42     -92.3498      1.00000
     43     -92.3220      1.00000
     44     -92.2872      1.00000
     45     -92.2525      1.00000
     46     -92.2272      1.00000
     47     -92.1772      1.00000
     48     -68.6260      1.00000
     49     -68.6055      1.00000
     50     -68.5653      1.00000
     51     -66.6517      1.00000
     52     -66.6391      1.00000
     53     -66.6269      1.00000
     54     -66.4032      1.00000
     55     -66.3845      1.00000
     56     -66.3712      1.00000
     57     -66.1004      1.00000
     58     -66.0770      1.00000
     59     -66.0352      1.00000
     60     -66.0275      1.00000
     61     -65.9909      1.00000
     62     -65.9696      1.00000
     63     -65.9174      1.00000
     64     -65.8930      1.00000
     65     -65.8687      1.00000
     66     -65.7985      1.00000
     67     -65.7572      1.00000
     68     -65.7511      1.00000
     69     -65.7290      1.00000
     70     -65.7267      1.00000
     71     -65.7059      1.00000
     72     -65.6842      1.00000
     73     -65.6725      1.00000
     74     -65.6362      1.00000
     75     -65.3012      1.00000
     76     -65.2912      1.00000
     77     -65.2681      1.00000
     78     -65.2667      1.00000
     79     -65.2121      1.00000
     80     -65.1975      1.00000
     81     -65.1932      1.00000
     82     -65.1642      1.00000
     83     -65.1283      1.00000
     84     -65.0963      1.00000
     85     -65.0924      1.00000
     86     -65.0880      1.00000
     87     -65.0857      1.00000
     88     -65.0744      1.00000
     89     -65.0380      1.00000
     90     -65.0025      1.00000
     91     -65.0006      1.00000
     92     -64.9726      1.00000
     93     -25.4936      1.00000
     94     -25.3816      1.00000
     95     -25.2814      1.00000
     96     -24.6148      1.00000
     97     -24.5881      1.00000
     98     -24.5563      1.00000
     99     -24.4087      1.00000
    100     -24.3625      1.00000
    101     -24.3303      1.00000
    102     -24.2012      1.00000
    103     -24.1685      1.00000
    104     -24.1264      1.00000
    105     -23.8461      1.00000
    106     -23.6665      1.00000
    107     -23.2705      1.00000
    108     -22.9336      1.00000
    109     -22.8984      1.00000
    110     -22.8363      1.00000
    111     -22.6961      1.00000
    112     -22.6873      1.00000
    113     -22.5793      1.00000
    114     -22.5004      1.00000
    115     -22.4660      1.00000
    116     -22.4520      1.00000
    117     -22.3832      1.00000
    118     -22.3418      1.00000
    119     -22.2832      1.00000
    120     -22.2630      1.00000
    121     -22.1865      1.00000
    122     -22.1430      1.00000
    123     -22.1423      1.00000
    124     -22.0874      1.00000
    125     -22.0627      1.00000
    126     -22.0417      1.00000
    127     -22.0287      1.00000
    128     -21.9872      1.00000
    129     -21.9498      1.00000
    130     -21.9357      1.00000
    131     -21.9236      1.00000
    132     -21.8752      1.00000
    133     -21.8511      1.00000
    134     -21.8210      1.00000
    135     -21.7933      1.00000
    136     -21.7283      1.00000
    137     -21.7242      1.00000
    138     -21.6856      1.00000
    139     -21.6279      1.00000
    140     -21.5815      1.00000
    141     -21.5256      1.00000
    142     -21.5074      1.00000
    143     -21.4667      1.00000
    144     -21.4438      1.00000
    145     -21.3977      1.00000
    146     -21.3160      1.00000
    147     -21.2357      1.00000
    148     -21.2148      1.00000
    149     -21.1169      1.00000
    150     -20.9759      1.00000
    151     -20.7127      1.00000
    152     -20.6879      1.00000
    153     -20.5844      1.00000
    154     -20.4896      1.00000
    155     -20.4582      1.00000
    156     -20.4378      1.00000
    157     -20.2385      1.00000
    158     -20.2227      1.00000
    159     -20.1299      1.00000
    160     -19.8928      1.00000
    161     -19.8436      1.00000
    162     -18.5668      1.00000
    163     -18.5168      1.00000
    164     -18.4837      1.00000
    165     -13.8834      1.00000
    166     -13.5510      1.00000
    167     -13.4213      1.00000
    168     -12.6663      1.00000
    169     -12.5265      1.00000
    170     -12.4095      1.00000
    171     -12.2534      1.00000
    172     -11.7346      1.00000
    173     -11.6325      1.00000
    174     -11.5580      1.00000
    175     -11.4710      1.00000
    176     -11.3376      1.00000
    177     -11.2233      1.00000
    178     -10.9279      1.00000
    179     -10.8241      1.00000
    180     -10.6084      1.00000
    181     -10.4997      1.00000
    182     -10.4263      1.00000
    183     -10.2150      1.00000
    184     -10.1075      1.00000
    185     -10.0403      1.00000
    186     -10.0264      1.00000
    187      -9.9475      1.00000
    188      -9.8716      1.00000
    189      -9.8132      1.00000
    190      -9.7453      1.00000
    191      -9.6972      1.00000
    192      -9.6471      1.00000
    193      -9.5784      1.00000
    194      -9.5063      1.00000
    195      -9.4514      1.00000
    196      -9.4143      1.00000
    197      -9.2885      1.00000
    198      -9.2693      1.00000
    199      -9.1697      1.00000
    200      -9.1549      1.00000
    201      -9.0633      1.00000
    202      -9.0274      1.00000
    203      -8.9877      1.00000
    204      -8.9600      1.00000
    205      -8.8485      1.00000
    206      -8.7809      1.00000
    207      -8.7170      1.00000
    208      -8.6730      1.00000
    209      -8.6235      1.00000
    210      -8.5971      1.00000
    211      -8.5923      1.00000
    212      -8.5446      1.00000
    213      -8.5273      1.00000
    214      -8.5044      1.00000
    215      -8.4204      1.00000
    216      -8.3180      1.00000
    217      -8.2600      1.00000
    218      -8.1758      1.00000
    219      -7.9937      1.00000
    220      -7.7924      1.00000
    221      -7.7435      1.00000
    222      -7.7067      1.00000
    223      -7.5766      1.00000
    224      -7.4859      1.00000
    225      -7.3915      1.00000
    226      -7.3051      1.00000
    227      -7.2614      1.00000
    228      -7.1702      1.00000
    229      -7.1564      1.00000
    230      -7.0369      1.00000
    231      -6.9378      1.00000
    232      -6.8865      1.00000
    233      -6.8648      1.00000
    234      -6.7582      1.00000
    235      -6.7480      1.00000
    236      -6.6642      1.00000
    237      -6.5827      1.00000
    238      -6.5699      1.00000
    239      -6.5534      1.00000
    240      -6.5372      1.00000
    241      -6.5052      1.00000
    242      -6.4436      1.00000
    243      -6.4165      1.00000
    244      -6.4004      1.00000
    245      -6.3833      1.00000
    246      -6.3645      1.00000
    247      -6.3347      1.00000
    248      -6.3018      1.00000
    249      -6.2756      1.00000
    250      -6.2638      1.00000
    251      -6.2560      1.00000
    252      -6.2180      1.00000
    253      -6.1946      1.00000
    254      -6.1557      1.00000
    255      -6.1451      1.00000
    256      -6.1032      1.00000
    257      -6.0816      1.00000
    258      -6.0257      1.00000
    259      -5.9991      1.00000
    260      -5.9600      1.00000
    261      -5.9363      1.00000
    262      -5.8783      1.00000
    263      -5.8132      1.00000
    264      -5.7457      1.00000
    265      -5.7269      1.00000
    266      -5.6999      1.00000
    267      -5.6849      1.00000
    268      -5.6772      1.00000
    269      -5.6409      1.00000
    270      -5.6098      1.00000
    271      -5.5307      1.00000
    272      -5.5100      1.00000
    273      -5.4736      1.00000
    274      -5.4399      1.00000
    275      -5.3345      1.00000
    276      -5.2964      1.00000
    277      -5.2602      1.00000
    278      -5.2310      1.00000
    279      -5.1934      1.00000
    280      -5.1597      1.00000
    281      -5.1459      1.00000
    282      -5.1318      1.00000
    283      -5.0773      1.00000
    284      -5.0714      1.00000
    285      -5.0526      1.00000
    286      -5.0237      1.00000
    287      -5.0053      1.00000
    288      -4.9561      1.00000
    289      -4.9476      1.00000
    290      -4.9308      1.00000
    291      -4.8940      1.00000
    292      -4.8788      1.00000
    293      -4.8493      1.00000
    294      -4.8230      1.00000
    295      -4.8078      1.00000
    296      -4.7848      1.00000
    297      -4.7689      1.00000
    298      -4.7155      1.00000
    299      -4.6921      1.00000
    300      -4.6401      1.00000
    301      -4.6279      1.00000
    302      -4.5989      1.00000
    303      -4.5731      1.00000
    304      -4.5571      1.00000
    305      -4.5317      1.00000
    306      -4.5171      1.00000
    307      -4.4790      1.00000
    308      -4.4702      1.00000
    309      -4.4557      1.00000
    310      -4.4270      1.00000
    311      -4.4105      1.00000
    312      -4.3993      1.00000
    313      -4.3735      1.00000
    314      -4.3365      1.00000
    315      -4.3219      1.00000
    316      -4.2491      1.00000
    317      -4.2288      1.00000
    318      -4.2273      1.00000
    319      -4.1657      1.00000
    320      -4.1396      1.00000
    321      -4.1263      1.00000
    322      -4.0846      1.00000
    323      -4.0693      1.00000
    324      -4.0601      1.00000
    325      -4.0288      1.00000
    326      -4.0019      1.00000
    327      -3.9826      1.00000
    328      -3.9670      1.00000
    329      -3.9589      1.00000
    330      -3.9264      1.00000
    331      -3.9168      1.00000
    332      -3.8961      1.00000
    333      -3.8764      1.00000
    334      -3.8601      1.00000
    335      -3.8316      1.00000
    336      -3.8083      1.00000
    337      -3.7900      1.00000
    338      -3.7392      1.00000
    339      -3.7355      1.00000
    340      -3.6652      1.00000
    341      -3.6574      1.00000
    342      -3.6372      1.00000
    343      -3.6221      1.00000
    344      -3.5947      1.00000
    345      -3.5732      1.00000
    346      -3.5392      1.00000
    347      -3.5103      1.00000
    348      -3.4954      1.00000
    349      -3.4558      1.00000
    350      -3.4450      1.00000
    351      -3.4173      1.00000
    352      -3.4017      1.00000
    353      -3.3332      1.00000
    354      -3.3046      1.00000
    355      -3.2817      1.00000
    356      -3.2337      1.00000
    357      -3.2180      1.00000
    358      -3.2129      1.00000
    359      -3.1483      1.00000
    360      -3.1257      1.00000
    361      -3.1250      1.00000
    362      -3.0882      1.00000
    363      -3.0461      1.00000
    364      -3.0370      1.00000
    365      -3.0202      1.00000
    366      -2.9823      1.00000
    367      -2.9530      1.00000
    368      -2.9362      1.00000
    369      -2.8640      1.00000
    370      -2.8410      1.00000
    371      -2.8260      1.00000
    372      -2.7472      1.00000
    373      -2.5714      1.00000
    374      -2.4948      1.00000
    375      -2.2711      1.00000
    376      -2.1894      1.00000
    377      -2.1660      1.00000
    378      -2.0458      1.00000
    379      -2.0033      1.00000
    380      -1.9734      1.00000
    381       0.6481      1.00000
    382       0.6719      1.00000
    383       0.6935      1.00000
    384       0.7200      1.00000
    385       0.7336      1.00000
    386       1.4569      1.00000
    387       3.6228      0.00000
    388       4.3381      0.00000
    389       4.4509      0.00000
    390       4.7214      0.00000
    391       4.8946      0.00000
    392       5.0039      0.00000
    393       5.0384      0.00000
    394       5.0971      0.00000
    395       5.4133      0.00000
    396       5.4515      0.00000
    397       5.4755      0.00000
    398       5.5601      0.00000
    399       5.7333      0.00000
    400       5.7686      0.00000
    401       5.8891      0.00000
    402       5.9052      0.00000
    403       5.9570      0.00000
    404       6.0089      0.00000
    405       6.0408      0.00000
    406       6.0738      0.00000
    407       6.2008      0.00000
    408       6.2376      0.00000
    409       6.4042      0.00000
    410       6.4191      0.00000
    411       6.4928      0.00000
    412       6.5667      0.00000
    413       6.5969      0.00000
    414       6.6638      0.00000
    415       6.7177      0.00000
    416       6.7847      0.00000
    417       6.8175      0.00000
    418       6.8516      0.00000
    419       6.8562      0.00000
    420       6.8939      0.00000
    421       6.9165      0.00000
    422       6.9668      0.00000
    423       6.9770      0.00000
    424       7.0130      0.00000
    425       7.0300      0.00000
    426       7.0761      0.00000
    427       7.1078      0.00000
    428       7.1342      0.00000
    429       7.1664      0.00000
    430       7.1912      0.00000
    431       7.2050      0.00000
    432       7.2261      0.00000
    433       7.2742      0.00000
    434       7.2910      0.00000
    435       7.3180      0.00000
    436       7.3322      0.00000
    437       7.3529      0.00000
    438       7.3960      0.00000
    439       7.4338      0.00000
    440       7.4581      0.00000
    441       7.4641      0.00000
    442       7.4951      0.00000
    443       7.5155      0.00000
    444       7.5458      0.00000
    445       7.5802      0.00000
    446       7.5999      0.00000
    447       7.6349      0.00000
    448       7.6432      0.00000
    449       7.7119      0.00000
    450       7.7208      0.00000
    451       7.7624      0.00000
    452       7.7669      0.00000
    453       7.8085      0.00000
    454       7.8155      0.00000
    455       7.8539      0.00000
    456       7.8779      0.00000
    457       7.9284      0.00000
    458       7.9351      0.00000
    459       7.9845      0.00000
    460       7.9899      0.00000
    461       8.0159      0.00000
    462       8.0382      0.00000
    463       8.0612      0.00000
    464       8.0850      0.00000
    465       8.0894      0.00000
    466       8.1611      0.00000
    467       8.1957      0.00000
    468       8.2075      0.00000
    469       8.2464      0.00000
    470       8.2732      0.00000
    471       8.2863      0.00000
    472       8.3129      0.00000
    473       8.3404      0.00000
    474       8.3789      0.00000
    475       8.3981      0.00000
    476       8.4246      0.00000
    477       8.4781      0.00000
    478       8.5105      0.00000
    479       8.5265      0.00000
    480       8.5809      0.00000
    481       8.5994      0.00000
    482       8.6230      0.00000
    483       8.6477      0.00000
    484       8.6765      0.00000
    485       8.7204      0.00000
    486       8.7334      0.00000
    487       8.7621      0.00000
    488       8.8272      0.00000
    489       8.8301      0.00000
    490       8.8989      0.00000
    491       8.9184      0.00000
    492       8.9632      0.00000
    493       8.9874      0.00000
    494       9.0057      0.00000
    495       9.0402      0.00000
    496       9.0769      0.00000
    497       9.0872      0.00000
    498       9.1117      0.00000
    499       9.1441      0.00000
    500       9.1832      0.00000
    501       9.1913      0.00000
    502       9.2539      0.00000
    503       9.2719      0.00000
    504       9.3046      0.00000
    505       9.3522      0.00000
    506       9.3647      0.00000
    507       9.3735      0.00000
    508       9.4551      0.00000
    509       9.4598      0.00000
    510       9.5128      0.00000
    511       9.5441      0.00000
    512       9.5830      0.00000
    513       9.6396      0.00000
    514       9.6644      0.00000
    515       9.6734      0.00000
    516       9.7192      0.00000
    517       9.7953      0.00000
    518       9.8012      0.00000
    519       9.8702      0.00000
    520       9.8846      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
-79.977  15.779 -16.169  -0.006   0.017   0.031  -0.005   0.015
 15.779   3.761  -6.486   0.001  -0.003  -0.005   0.000  -0.002
-16.169  -6.486  15.928   0.003   0.015  -0.016   0.002   0.011
 -0.006   0.001   0.003 -72.347   0.002   0.007 -63.101   0.004
  0.017  -0.003   0.015   0.002 -72.337   0.010   0.004 -63.086
  0.031  -0.005  -0.016   0.007   0.010 -72.342   0.004   0.001
 -0.005   0.000   0.002 -63.101   0.004   0.004 -55.084   0.005
  0.015  -0.002   0.011   0.004 -63.086   0.001   0.005 -55.067
  0.026  -0.003  -0.010   0.004   0.001 -63.087   0.002  -0.005
 -0.001   0.002  -0.007   9.141  -0.018   0.025   5.506  -0.019
  0.012   0.000  -0.004  -0.018   9.082   0.077  -0.019   5.442
  0.010  -0.006   0.025   0.025   0.077   9.042   0.027   0.083
  0.006  -0.013   0.014   0.041  -0.003  -0.003   0.038  -0.003
  0.003   0.010  -0.012   0.004  -0.004  -0.003   0.002  -0.003
  0.005   0.003  -0.006   0.006   0.005  -0.025   0.006   0.003
  0.006  -0.040   0.045  -0.003   0.030   0.016  -0.003   0.027
  0.005   0.026  -0.031   0.011   0.006   0.033   0.010   0.006
 -0.023   0.006   0.025  -0.025   0.001   0.003  -0.021   0.001
  0.011  -0.004  -0.018  -0.005   0.003   0.001  -0.004   0.002
  0.000  -0.001  -0.003  -0.003  -0.006   0.016  -0.003  -0.005
 -0.063   0.018   0.076   0.001  -0.020  -0.010   0.001  -0.018
  0.035  -0.011  -0.049  -0.005  -0.003  -0.023  -0.004  -0.002
  0.039   0.015  -0.008  -0.008  -0.001   0.002  -0.012  -0.001
 -0.026  -0.012   0.007   0.014   0.002  -0.001   0.013   0.002
 -0.006  -0.003   0.002  -0.002   0.015   0.003  -0.003   0.014
  0.117   0.050  -0.029  -0.001  -0.009   0.016  -0.001  -0.012
 -0.074  -0.034   0.018  -0.003   0.001  -0.007  -0.005   0.001
  0.002   0.001  -0.002   0.015   0.004  -0.010   0.012   0.003
 -0.001  -0.001  -0.001  -0.016  -0.009   0.010  -0.012  -0.007
  0.001   0.000  -0.002   0.006   0.007  -0.000   0.005   0.006
 -0.001  -0.001  -0.001  -0.005  -0.001   0.018  -0.004  -0.001
 -0.002  -0.001  -0.000  -0.000  -0.025   0.005  -0.000  -0.019
  0.003   0.002   0.001  -0.001   0.021  -0.027  -0.001   0.016
 -0.002  -0.001   0.000   0.004  -0.005   0.021   0.003  -0.003
 -0.005  -0.002  -0.002  -0.020  -0.010   0.016  -0.025  -0.010
  0.003  -0.000   0.000   0.017   0.016  -0.022   0.024   0.018
 -0.003  -0.001  -0.000  -0.010  -0.013   0.004  -0.011  -0.014
  0.003   0.000   0.001   0.008   0.005  -0.028   0.009   0.004
  0.004   0.000   0.001   0.004   0.037  -0.017   0.003   0.044
 -0.007  -0.001  -0.002  -0.002  -0.041   0.049  -0.000  -0.044
  0.004   0.001   0.001   0.000   0.013  -0.038  -0.003   0.012
 pseudopotential strength for first ion, spin component:           2
-80.019  15.796 -16.152  -0.008   0.010   0.042  -0.007   0.008
 15.796   3.734  -6.568   0.002   0.002  -0.011   0.002   0.002
-16.152  -6.568  15.471  -0.003  -0.003   0.017  -0.002   0.000
 -0.008   0.002  -0.003 -72.411   0.014  -0.003 -63.146   0.012
  0.010   0.002  -0.003   0.014 -72.350  -0.019   0.012 -63.094
  0.042  -0.011   0.017  -0.003  -0.019 -72.341  -0.003  -0.016
 -0.007   0.002  -0.002 -63.146   0.012  -0.003 -55.119   0.010
  0.008   0.002   0.000   0.012 -63.094  -0.016   0.010 -55.076
  0.038  -0.011   0.007  -0.003  -0.016 -63.086  -0.002  -0.013
 -0.007  -0.001   0.003   9.102   0.007  -0.003   5.454   0.005
 -0.010  -0.008   0.027   0.007   9.138  -0.011   0.005   5.483
  0.048   0.008  -0.043  -0.003  -0.011   9.138  -0.001  -0.006
 -0.004   0.001  -0.012   0.041  -0.001  -0.007   0.036  -0.001
  0.016  -0.003   0.011   0.003  -0.006  -0.001   0.003  -0.005
  0.016  -0.004   0.007   0.005   0.005  -0.023   0.005   0.004
 -0.023   0.004  -0.038  -0.001   0.039   0.005  -0.001   0.032
  0.039  -0.007   0.030   0.008   0.001   0.038   0.008   0.002
 -0.001  -0.003   0.017  -0.031  -0.002   0.010  -0.030  -0.001
 -0.011   0.004  -0.012  -0.002   0.007  -0.002   0.000   0.006
 -0.016   0.004   0.000  -0.003  -0.004   0.017  -0.003  -0.001
  0.006  -0.012   0.049  -0.002  -0.039   0.009  -0.001  -0.035
 -0.025   0.011  -0.035  -0.002   0.005  -0.037  -0.003   0.003
  0.003   0.008  -0.004   0.024   0.004  -0.012   0.020   0.004
  0.007  -0.006   0.005  -0.003  -0.008   0.004  -0.003  -0.008
  0.015  -0.000   0.002   0.000  -0.003  -0.011  -0.000  -0.003
  0.005   0.024  -0.015   0.004   0.041  -0.024   0.004   0.038
  0.015  -0.017   0.014  -0.003  -0.010   0.037  -0.004  -0.011
  0.003   0.000  -0.009   0.004  -0.001   0.001   0.003  -0.001
 -0.002  -0.000   0.007  -0.003   0.001  -0.000  -0.002   0.001
  0.001   0.000  -0.003   0.001   0.000   0.001   0.001   0.000
 -0.003  -0.000   0.009  -0.001   0.001   0.001  -0.001   0.001
 -0.003  -0.000   0.010   0.001  -0.001  -0.002   0.001   0.000
  0.005   0.000  -0.016  -0.002   0.001   0.001  -0.002  -0.000
 -0.003  -0.000   0.008   0.001   0.001   0.001   0.001   0.001
 -0.005  -0.005   0.001  -0.020   0.006  -0.005  -0.019   0.005
  0.003   0.003  -0.000   0.013  -0.006   0.002   0.013  -0.004
 -0.003  -0.002   0.001  -0.010  -0.004  -0.004  -0.009  -0.004
  0.004   0.005  -0.001   0.004  -0.013  -0.002   0.004  -0.011
  0.005   0.005  -0.002  -0.004   0.006   0.010  -0.004   0.007
 -0.008  -0.008   0.001   0.012  -0.002  -0.007   0.010  -0.003
  0.005   0.004  -0.000  -0.006  -0.008  -0.008  -0.006  -0.007
 total augmentation occupancy for first ion, spin component:           1
  2.002   0.007   0.005  -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
  0.007   1.058  -0.001   0.009   0.053  -0.139  -0.010  -0.057   0.148   0.000   0.002  -0.005   0.055  -0.046  -0.010   0.182
  0.005  -0.001   0.000  -0.000  -0.001   0.001   0.000   0.001  -0.001  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000   0.009  -0.000   2.003   0.039  -0.064  -0.023  -0.041   0.069   0.002   0.001  -0.002   0.039  -0.005   0.020  -0.020
  0.000   0.053  -0.001   0.039   2.119  -0.174  -0.041  -0.147   0.185   0.001   0.005  -0.004  -0.018   0.014  -0.005  -0.042
  0.001  -0.139   0.001  -0.064  -0.174   2.262   0.069   0.185  -0.300  -0.002  -0.004   0.009   0.032  -0.018  -0.028   0.095
  0.000  -0.010   0.000  -0.023  -0.041   0.069   0.051   0.043  -0.074  -0.001  -0.001   0.002  -0.043   0.006  -0.022   0.022
 -0.000  -0.057   0.001  -0.041  -0.147   0.185   0.043   0.183  -0.197  -0.001  -0.005   0.005   0.020  -0.015   0.005   0.045
 -0.001   0.148  -0.001   0.069   0.185  -0.300  -0.074  -0.197   0.346   0.002   0.005  -0.009  -0.034   0.019   0.031  -0.103
 -0.000   0.000  -0.000   0.002   0.001  -0.002  -0.001  -0.001   0.002   0.000   0.000  -0.000   0.002  -0.001   0.001  -0.001
 -0.000   0.002  -0.000   0.001   0.005  -0.004  -0.001  -0.005   0.005   0.000   0.000  -0.000  -0.001   0.000  -0.001  -0.001
  0.000  -0.005   0.000  -0.002  -0.004   0.009   0.002   0.005  -0.009  -0.000  -0.000   0.000   0.001  -0.001  -0.001   0.003
  0.000   0.055   0.000   0.039  -0.018   0.032  -0.043   0.020  -0.034   0.002  -0.001   0.001   1.995   0.004  -0.001  -0.013
 -0.000  -0.046   0.000  -0.005   0.014  -0.018   0.006  -0.015   0.019  -0.001   0.000  -0.001   0.004   2.001   0.003   0.009
  0.000  -0.010   0.000   0.020  -0.005  -0.028  -0.022   0.005   0.031   0.001  -0.001  -0.001  -0.001   0.003   2.002   0.002
  0.000   0.182  -0.000  -0.020  -0.042   0.095   0.022   0.045  -0.103  -0.001  -0.001   0.003  -0.013   0.009   0.002   1.966
 -0.000  -0.126   0.000   0.046   0.041  -0.029  -0.050  -0.045   0.031   0.002   0.001  -0.000   0.006  -0.008  -0.006   0.027
  0.000  -0.003  -0.000   0.004   0.004  -0.008  -0.005  -0.005   0.009   0.000   0.000  -0.000  -0.006   0.000   0.001   0.000
 -0.000   0.001   0.000  -0.002  -0.004   0.004   0.002   0.005  -0.005  -0.000  -0.000   0.000   0.000  -0.007  -0.002   0.000
  0.000  -0.002   0.000   0.000  -0.001  -0.001  -0.000   0.001   0.001   0.000  -0.000  -0.000   0.001  -0.002  -0.008   0.001
  0.000  -0.007  -0.000   0.004   0.017  -0.021  -0.004  -0.018   0.022   0.000   0.000  -0.001   0.000   0.000   0.001  -0.008
 -0.000   0.004   0.000  -0.003  -0.009   0.015   0.003   0.009  -0.016  -0.000  -0.000   0.000   0.001   0.001   0.002   0.000
  0.000  -0.000  -0.000   0.001   0.001  -0.001  -0.001  -0.001   0.001   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000  -0.000  -0.001   0.001   0.000   0.001  -0.001  -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  -0.001   0.000
  0.000  -0.001  -0.000   0.001   0.003  -0.003  -0.001  -0.003   0.003   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.001
 -0.000   0.000   0.000  -0.000  -0.001   0.002   0.000   0.001  -0.002  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000
 -0.001  -0.001   0.000  -0.004  -0.003   0.005   0.002   0.002  -0.004  -0.000  -0.000   0.000  -0.005  -0.001   0.001   0.000
  0.000  -0.000  -0.000   0.004   0.005  -0.005  -0.002  -0.004   0.004   0.000   0.000  -0.000   0.000  -0.004   0.000  -0.001
 -0.000  -0.000   0.000  -0.001  -0.002   0.000   0.000   0.001  -0.001  -0.000  -0.000   0.000   0.003   0.002   0.001   0.001
  0.000   0.000  -0.000   0.001   0.004  -0.007  -0.001  -0.003   0.005   0.000   0.000  -0.000  -0.000  -0.000   0.001   0.003
  0.001   0.000  -0.000   0.001   0.008  -0.004  -0.001  -0.005   0.004   0.000   0.000  -0.000  -0.001   0.001  -0.004  -0.000
 -0.001  -0.000   0.000  -0.001  -0.008   0.012   0.002   0.006  -0.009  -0.000  -0.000   0.000  -0.000  -0.001   0.000  -0.002
  0.001   0.001  -0.000  -0.001   0.003  -0.006  -0.000  -0.002   0.004   0.000   0.000  -0.000  -0.002  -0.001  -0.002  -0.001
 -0.000   0.000   0.000  -0.001  -0.000   0.001   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   0.001   0.001  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.001   0.000  -0.000
 -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -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   0.002  -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  -0.001   0.002   0.000   0.000  -0.001  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.001
  0.000  -0.000  -0.000  -0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -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   0.001
 -0.000  -0.804   0.001  -0.049  -0.143   0.290   0.054   0.157  -0.316  -0.001  -0.004   0.009   0.056  -0.047  -0.024   0.183
  0.000   0.001  -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  -0.001
 -0.000  -0.049   0.000  -0.007  -0.008   0.017   0.006   0.010  -0.020  -0.000  -0.000   0.000   0.047  -0.023   0.002   0.007
 -0.000  -0.143   0.000  -0.008  -0.030   0.048   0.010   0.036  -0.058  -0.000  -0.001   0.001   0.008  -0.015  -0.021   0.076
  0.000   0.290  -0.000   0.017   0.048  -0.096  -0.020  -0.058   0.111   0.000   0.001  -0.002  -0.022   0.009  -0.016  -0.062
  0.000   0.054  -0.000   0.006   0.010  -0.020  -0.005  -0.013   0.023   0.000   0.000  -0.001  -0.051   0.025  -0.002  -0.008
  0.000   0.157  -0.000   0.010   0.036  -0.058  -0.013  -0.043   0.069   0.000   0.001  -0.002  -0.009   0.017   0.023  -0.082
 -0.000  -0.316   0.001  -0.020  -0.058   0.111   0.023   0.069  -0.127  -0.001  -0.002   0.004   0.024  -0.010   0.017   0.067
 -0.000  -0.001   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.001  -0.000  -0.000   0.000   0.002  -0.001   0.000   0.000
 -0.000  -0.004   0.000  -0.000  -0.001   0.001   0.000   0.001  -0.002  -0.000  -0.000   0.000   0.000  -0.001  -0.001   0.003
  0.000   0.009  -0.000   0.000   0.001  -0.002  -0.001  -0.002   0.004   0.000   0.000  -0.000  -0.001   0.000  -0.001  -0.002
  0.000   0.056  -0.000   0.047   0.008  -0.022  -0.051  -0.009   0.024   0.002   0.000  -0.001   0.003   0.003   0.001  -0.010
 -0.000  -0.047   0.000  -0.023  -0.015   0.009   0.025   0.017  -0.010  -0.001  -0.001   0.000   0.003   0.003  -0.002   0.009
 -0.000  -0.024   0.000   0.002  -0.021  -0.016  -0.002   0.023   0.017   0.000  -0.001  -0.001   0.001  -0.002   0.004   0.005
  0.001   0.183  -0.001   0.007   0.076  -0.062  -0.008  -0.082   0.067   0.000   0.003  -0.002  -0.010   0.009   0.005  -0.028
 -0.000  -0.130   0.001  -0.003  -0.020   0.067   0.003   0.022  -0.073  -0.000  -0.001   0.003   0.007  -0.007  -0.003   0.025
  0.000  -0.003   0.000  -0.001  -0.000   0.001   0.001   0.000  -0.001  -0.000  -0.000   0.000  -0.009   0.002  -0.001   0.001
 -0.000   0.003  -0.000   0.000   0.001  -0.001  -0.000  -0.001   0.001   0.000   0.000  -0.000   0.002  -0.007  -0.000  -0.000
 -0.000   0.003  -0.000   0.000   0.001  -0.000  -0.000  -0.001   0.001   0.000   0.000  -0.000  -0.001  -0.000  -0.009   0.001
  0.001  -0.011   0.000  -0.000  -0.002   0.003   0.000   0.002  -0.003  -0.000  -0.000   0.000   0.001  -0.000   0.001  -0.007
 -0.000   0.007  -0.000   0.000   0.001  -0.003  -0.000  -0.001   0.003   0.000   0.000  -0.000  -0.001   0.002   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  -0.001   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  -0.001  -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
 -0.001  -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   0.001
  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  -0.001
  0.000   0.002  -0.000  -0.003   0.000   0.000  -0.000  -0.001   0.001  -0.000   0.000  -0.000  -0.004   0.000  -0.000  -0.001
 -0.000  -0.002   0.000   0.003   0.000  -0.000   0.000   0.001  -0.001  -0.000  -0.000   0.000   0.002  -0.003  -0.000   0.001
  0.000   0.001  -0.000  -0.001  -0.001  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.001   0.002   0.001  -0.000
 -0.000  -0.002   0.000   0.001  -0.001  -0.001   0.000   0.001  -0.001  -0.000  -0.000   0.000   0.000  -0.001   0.002   0.003
 -0.000  -0.003   0.000  -0.001   0.003   0.001   0.000   0.001  -0.001  -0.000  -0.000   0.000   0.000  -0.000  -0.004   0.003
  0.000   0.004  -0.000   0.001  -0.001   0.001  -0.000  -0.001   0.002   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.005
 -0.000  -0.002   0.000  -0.001  -0.000  -0.002   0.000   0.001  -0.001  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.001
  0.000   0.000  -0.000  -0.001   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.001   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   0.001   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


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


    FORLOC:  cpu time      0.0041: real time      0.0041
    FORNL :  cpu time      0.2414: real time      0.2421
    STRESS:  cpu time      2.7799: real time      2.7869
    FORCOR:  cpu time      0.3833: real time      0.3846
    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  1029.91387  1029.91387  1029.91387
  Ewald    -867.66342   -52.05607 -7325.48502 -1127.52465 -1695.28122 -3158.64087
  Hartree 22037.97008 22875.16683 16626.38414 -1049.42593 -1599.43201 -2925.83434
  E(xc)   -4579.28975 -4579.81492 -4579.63656     0.51680     0.04927     0.27583
  Local  -36597.72817-38243.94374-24715.07328  2165.69104  3295.58584  6080.59807
  n-local   430.29210   435.21788   420.21909    -3.85514    -0.41924    -2.58361
  augment  3756.86387  3755.70739  3755.15083     2.57590    -0.27023     1.22446
  Kinetic 14789.59227 14780.12620 14787.86202    11.96622    -0.29232     5.21215
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.04916     0.31745    -0.66490    -0.05576    -0.05991     0.25169
  in kB      -0.03544     0.22884    -0.47931    -0.04020    -0.04318     0.18143
  external pressure =       -0.10 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2222.55
      direct lattice vectors                 reciprocal lattice vectors
    13.883226932  0.036205516  0.094508328     0.071926250  0.041434118 -0.000725798
    -6.911521731 11.997717480 -0.006879788    -0.000214823  0.083225247 -0.000325633
     0.104265301  0.052402274 13.324162363    -0.000510284 -0.000250920  0.075056602

  length of vectors
    13.883595813 13.846097092 13.324673351     0.083010231  0.083226162  0.075058756


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.103E+04 0.260E+03 -.258E+03   0.103E+04 -.261E+03 0.256E+03   -.713E+01 0.962E+00 0.213E+01
   -.174E+01 -.123E+03 -.341E+03   0.123E+02 0.123E+03 0.340E+03   -.106E+02 -.780E+00 0.636E+00
   -.124E+03 -.320E+03 -.176E+03   0.128E+03 0.328E+03 0.178E+03   -.460E+01 -.771E+01 -.216E+01
   -.213E+01 -.143E+03 -.386E+03   -.516E+01 0.137E+03 0.386E+03   0.724E+01 0.615E+01 -.890E+00
   -.336E+03 0.173E+02 -.254E+03   0.324E+03 -.174E+02 0.251E+03   0.110E+02 0.551E-01 0.271E+01
   0.250E+03 0.152E+01 0.300E+03   -.259E+03 -.129E+01 -.303E+03   0.908E+01 -.274E+00 0.263E+01
   0.206E+03 -.100E+03 0.319E+03   -.215E+03 0.101E+03 -.320E+03   0.863E+01 -.526E+00 0.956E+00
   0.280E+03 0.168E+03 0.410E+03   -.274E+03 -.158E+03 -.407E+03   -.534E+01 -.992E+01 -.344E+01
   0.431E+02 0.253E+03 0.302E+03   -.391E+02 -.243E+03 -.301E+03   -.397E+01 -.995E+01 -.859E+00
   -.121E+03 -.198E+03 -.184E+03   0.115E+03 0.207E+03 0.186E+03   0.588E+01 -.881E+01 -.183E+01
   0.309E+03 0.579E+02 -.245E+03   -.306E+03 -.585E+02 0.248E+03   -.328E+01 0.592E+00 -.302E+01
   -.106E+03 -.346E+03 0.227E+03   0.109E+03 0.342E+03 -.232E+03   -.382E+01 0.391E+01 0.462E+01
   0.238E+03 0.166E+02 -.107E+03   -.237E+03 -.224E+02 0.109E+03   -.993E+00 0.574E+01 -.212E+01
   0.821E+02 -.182E+03 0.161E+03   -.937E+02 0.183E+03 -.165E+03   0.116E+02 -.842E+00 0.405E+01
   -.161E+03 -.243E+03 0.239E+03   0.171E+03 0.239E+03 -.245E+03   -.951E+01 0.425E+01 0.663E+01
   0.173E+03 -.110E+03 0.264E+03   -.183E+03 0.115E+03 -.269E+03   0.969E+01 -.439E+01 0.524E+01
   0.174E+03 -.404E+02 0.284E+03   -.174E+03 0.451E+02 -.286E+03   -.222E+00 -.463E+01 0.167E+01
   0.176E+03 -.708E+02 -.128E+03   -.180E+03 0.657E+02 0.132E+03   0.418E+01 0.518E+01 -.391E+01
   -.128E+03 0.223E+03 -.197E+03   0.128E+03 -.219E+03 0.197E+03   0.793E+00 -.357E+01 0.299E+00
   -.145E+02 -.195E+03 -.277E+03   0.166E+02 0.205E+03 0.283E+03   -.212E+01 -.998E+01 -.570E+01
   0.109E+03 0.198E+03 0.147E+03   -.107E+03 -.198E+03 -.147E+03   -.133E+01 0.635E+00 0.357E+00
   -.472E+02 0.839E+02 -.402E+02   0.456E+02 -.823E+02 0.395E+02   0.161E+01 -.160E+01 0.674E+00
   -.236E+02 -.228E+03 -.203E+03   0.238E+02 0.239E+03 0.209E+03   -.162E+00 -.107E+02 -.564E+01
   0.157E+02 0.123E+03 0.105E+03   -.166E+02 -.117E+03 -.102E+03   0.945E+00 -.658E+01 -.339E+01
   -.999E+02 0.807E+01 -.924E+02   0.982E+02 -.475E+01 0.892E+02   0.184E+01 -.350E+01 0.330E+01
   -.888E+01 -.280E+02 0.368E+02   0.752E+01 0.293E+02 -.354E+02   0.141E+01 -.129E+01 -.160E+01
   -.304E+01 0.137E+03 0.981E+02   -.135E+00 -.136E+03 -.967E+02   0.343E+01 -.146E+01 -.158E+01
   -.374E+02 0.769E+02 0.810E+02   0.391E+02 -.715E+02 -.784E+02   -.179E+01 -.571E+01 -.268E+01
   -.978E+02 -.494E+01 -.115E+03   0.928E+02 0.803E+01 0.112E+03   0.522E+01 -.329E+01 0.317E+01
   -.122E+03 0.549E+02 -.814E+02   0.117E+03 -.509E+02 0.776E+02   0.570E+01 -.427E+01 0.375E+01
   0.115E+03 0.128E+01 0.794E+02   -.115E+03 -.165E+01 -.789E+02   0.129E+00 0.341E+00 -.658E+00
   -.152E+03 -.228E+02 0.682E+02   0.152E+03 0.196E+02 -.658E+02   0.804E-03 0.333E+01 -.250E+01
   0.112E+03 0.105E+03 -.103E+03   -.113E+03 -.107E+03 0.100E+03   0.503E+00 0.209E+01 0.241E+01
   0.537E+02 -.652E+02 -.111E+03   -.544E+02 0.661E+02 0.111E+03   0.505E+00 -.913E+00 -.290E+00
   0.355E+02 0.820E+02 -.737E+02   -.319E+02 -.813E+02 0.725E+02   -.381E+01 -.730E+00 0.135E+01
   -.141E+03 -.628E+02 0.101E+03   0.141E+03 0.571E+02 -.979E+02   0.970E-01 0.588E+01 -.310E+01
   0.109E+03 0.110E+03 0.191E+02   -.107E+03 -.112E+03 -.208E+02   -.306E+01 0.174E+01 0.183E+01
   -.120E+03 0.119E+03 -.309E+03   0.136E+03 -.102E+03 0.336E+03   -.163E+02 -.173E+02 -.264E+02
   0.127E+02 0.217E+03 -.383E+03   -.468E+01 -.212E+03 0.414E+03   -.802E+01 -.493E+01 -.310E+02
   0.162E+03 -.217E+03 -.337E+03   -.173E+03 0.231E+03 0.348E+03   0.107E+02 -.138E+02 -.118E+02
   -.115E+03 0.677E+01 0.326E+03   0.112E+03 0.205E+02 -.350E+03   0.350E+01 -.273E+02 0.242E+02
   0.218E+03 -.253E+03 0.375E+03   -.227E+03 0.273E+03 -.390E+03   0.897E+01 -.198E+02 0.143E+02
   0.575E+02 -.242E+03 -.266E+03   -.702E+02 0.259E+03 0.278E+03   0.127E+02 -.170E+02 -.117E+02
   -.164E+03 -.199E+02 0.284E+03   0.161E+03 0.465E+02 -.307E+03   0.371E+01 -.267E+02 0.235E+02
   -.859E+02 -.188E+03 -.210E+03   0.623E+02 0.204E+03 0.223E+03   0.236E+02 -.162E+02 -.135E+02
   0.151E+03 -.109E+03 0.159E+03   -.176E+03 0.999E+02 -.167E+03   0.251E+02 0.928E+01 0.806E+01
   0.126E+03 -.194E+03 0.337E+03   -.133E+03 0.212E+03 -.351E+03   0.736E+01 -.183E+02 0.138E+02
   -.349E+02 0.127E+03 -.222E+03   0.442E+02 -.117E+03 0.251E+03   -.933E+01 -.101E+02 -.299E+02
   -.138E+03 0.354E+02 0.312E+03   0.139E+03 -.137E+02 -.337E+03   -.677E+00 -.218E+02 0.251E+02
   0.492E+02 0.100E+03 -.322E+03   -.700E+02 -.852E+02 0.347E+03   0.208E+02 -.153E+02 -.249E+02
   -.159E+03 0.116E+03 0.341E+03   0.147E+03 -.120E+03 -.370E+03   0.127E+02 0.307E+01 0.297E+02
   0.240E+02 0.101E+03 -.301E+03   -.435E+02 -.836E+02 0.328E+03   0.195E+02 -.170E+02 -.268E+02
   0.139E+03 0.181E+03 0.293E+03   -.120E+03 -.186E+03 -.320E+03   -.190E+02 0.512E+01 0.273E+02
   0.176E+03 0.417E+02 -.281E+03   -.175E+03 -.639E+02 0.300E+03   -.705E+00 0.222E+02 -.187E+02
   -.186E+03 0.600E+02 0.348E+03   0.173E+03 -.620E+02 -.379E+03   0.135E+02 0.200E+01 0.303E+02
   -.208E+03 -.406E+03 0.768E+02   0.217E+03 0.426E+03 -.820E+02   -.949E+01 -.203E+02 0.512E+01
   0.532E+02 -.325E+03 0.195E+02   -.394E+02 0.344E+03 -.425E+02   -.139E+02 -.190E+02 0.230E+02
   0.372E+03 0.314E+02 -.107E+03   -.399E+03 -.115E+02 0.110E+03   0.274E+02 -.200E+02 -.237E+01
   -.178E+03 0.290E+03 0.334E+02   0.198E+03 -.323E+03 -.373E+02   -.200E+02 0.330E+02 0.389E+01
   -.119E+03 -.504E+03 0.776E+02   0.121E+03 0.528E+03 -.823E+02   -.212E+01 -.247E+02 0.470E+01
   0.449E+03 -.106E+03 -.440E+02   -.472E+03 0.119E+03 0.505E+02   0.227E+02 -.130E+02 -.646E+01
   -.202E+03 0.200E+03 -.158E+02   0.222E+03 -.231E+03 0.131E+02   -.202E+02 0.319E+02 0.270E+01
   0.445E+03 -.162E+03 -.698E+01   -.469E+03 0.173E+03 0.105E+02   0.240E+02 -.108E+02 -.347E+01
   -.186E+03 0.346E+03 -.436E+02   0.185E+03 -.380E+03 0.379E+02   0.103E+01 0.347E+02 0.569E+01
   0.214E+03 -.389E+03 0.224E+02   -.224E+03 0.408E+03 -.228E+02   0.104E+02 -.192E+02 0.450E+00
   -.229E+03 0.375E+02 -.292E+03   0.251E+03 -.447E+02 0.300E+03   -.214E+02 0.719E+01 -.879E+01
   0.274E+03 -.242E+03 -.503E+01   -.272E+03 0.274E+03 0.167E+02   -.182E+01 -.313E+02 -.117E+02
   0.191E+03 -.382E+03 -.404E+02   -.202E+03 0.401E+03 0.413E+02   0.115E+02 -.193E+02 -.908E+00
   -.320E+03 -.894E+02 -.874E+02   0.352E+03 0.973E+02 0.106E+03   -.321E+02 -.791E+01 -.192E+02
   -.415E+03 0.713E+02 -.193E+03   0.444E+03 -.574E+02 0.202E+03   -.290E+02 -.140E+02 -.978E+01
   0.213E+03 0.373E+03 0.281E+03   -.241E+03 -.390E+03 -.291E+03   0.284E+02 0.179E+02 0.984E+01
   0.203E+03 0.304E+03 0.996E+02   -.236E+03 -.315E+03 -.103E+03   0.326E+02 0.117E+02 0.382E+01
   0.809E+02 0.386E+03 0.156E+03   -.106E+03 -.407E+03 -.161E+03   0.252E+02 0.212E+02 0.501E+01
   -.462E+02 -.857E+02 -.362E+03   0.245E+02 0.888E+02 0.388E+03   0.219E+02 -.304E+01 -.266E+02
   -.115E+03 -.965E+02 -.515E+03   0.126E+03 0.100E+03 0.542E+03   -.111E+02 -.360E+01 -.265E+02
   0.209E+03 0.626E+02 -.357E+03   -.208E+03 -.857E+02 0.384E+03   -.101E+01 0.232E+02 -.273E+02
   0.204E+03 0.259E+03 0.319E+03   -.191E+03 -.278E+03 -.339E+03   -.131E+02 0.188E+02 0.197E+02
   -.175E+03 -.157E+03 0.315E+03   0.196E+03 0.146E+03 -.342E+03   -.211E+02 0.111E+02 0.264E+02
   0.220E+03 0.123E+03 -.167E+03   -.221E+03 -.148E+03 0.194E+03   0.107E+01 0.250E+02 -.270E+02
   0.510E+02 0.136E+03 0.267E+03   -.292E+02 -.146E+03 -.286E+03   -.218E+02 0.105E+02 0.189E+02
   0.120E+03 0.996E+01 -.320E+03   -.118E+03 -.317E+02 0.346E+03   -.254E+01 0.218E+02 -.260E+02
   -.603E+02 0.955E+02 0.218E+03   0.551E+02 -.726E+02 -.240E+03   0.520E+01 -.230E+02 0.224E+02
   -.144E+03 -.139E+03 0.346E+03   0.165E+03 0.125E+03 -.374E+03   -.209E+02 0.140E+02 0.288E+02
   -.146E+03 -.108E+03 -.449E+03   0.155E+03 0.106E+03 0.474E+03   -.903E+01 0.203E+01 -.247E+02
   0.152E+03 0.275E+03 0.305E+03   -.141E+03 -.292E+03 -.324E+03   -.110E+02 0.174E+02 0.191E+02
   0.132E+03 0.712E+02 0.511E+03   -.136E+03 -.804E+02 -.536E+03   0.385E+01 0.919E+01 0.258E+02
   -.206E+03 -.135E+03 -.382E+03   0.213E+03 0.116E+03 0.406E+03   -.648E+01 0.188E+02 -.234E+02
   0.128E+03 0.356E+02 0.498E+03   -.133E+03 -.426E+02 -.524E+03   0.512E+01 0.698E+01 0.263E+02
   0.604E+02 -.840E+02 0.351E+03   -.746E+02 0.689E+02 -.379E+03   0.143E+02 0.153E+02 0.277E+02
   -.978E+02 0.133E+03 -.264E+03   0.117E+03 -.118E+03 0.281E+03   -.197E+02 -.151E+02 -.162E+02
   -.328E+03 -.120E+02 -.303E+03   0.339E+03 -.720E+01 0.326E+03   -.103E+02 0.193E+02 -.229E+02
   0.425E+02 -.400E+02 0.493E+02   -.379E+02 0.313E+02 -.256E+02   -.459E+01 0.872E+01 -.237E+02
   0.188E+02 0.149E+02 0.909E+01   -.128E+02 -.242E+02 -.124E+02   -.598E+01 0.940E+01 0.322E+01
   0.201E+03 0.230E+03 0.459E+02   -.213E+03 -.240E+03 -.199E+02   0.117E+02 0.983E+01 -.261E+02
   -.248E+03 -.123E+03 -.664E+02   0.258E+03 0.127E+03 0.396E+02   -.999E+01 -.467E+01 0.269E+02
   0.169E+03 0.211E+03 0.104E+03   -.178E+03 -.215E+03 -.786E+02   0.842E+01 0.440E+01 -.256E+02
   0.142E+03 0.165E+03 0.582E+02   -.154E+03 -.174E+03 -.342E+02   0.124E+02 0.916E+01 -.241E+02
   -.259E+03 -.222E+01 0.180E+02   0.281E+03 0.502E+01 0.198E+01   -.216E+02 -.280E+01 -.200E+02
   -.249E+03 -.562E+02 -.319E+02   0.256E+03 0.606E+02 0.346E+01   -.717E+01 -.446E+01 0.287E+02
   -.170E+01 -.438E+02 0.330E+02   0.677E+01 0.340E+02 -.319E+02   -.507E+01 0.985E+01 -.101E+01
   0.147E+03 0.582E+02 -.641E+02   -.139E+03 -.593E+02 0.376E+02   -.776E+01 0.116E+01 0.265E+02
   -.260E+02 0.170E+03 0.380E+02   0.366E+02 -.182E+03 -.370E+02   -.105E+02 0.117E+02 -.102E+01
   0.191E+03 0.501E+02 -.610E+00   -.189E+03 -.512E+02 -.245E+02   -.290E+01 0.121E+01 0.253E+02
   0.104E+03 0.111E+02 -.557E+02   -.102E+03 -.117E+02 0.309E+02   -.239E+01 0.598E+00 0.248E+02
   -.145E+03 0.265E+03 -.654E+02   0.154E+03 -.288E+03 0.443E+02   -.903E+01 0.231E+02 0.211E+02
   -.231E+03 0.299E+03 0.120E+02   0.242E+03 -.315E+03 -.121E+02   -.113E+02 0.164E+02 0.136E+00
   -.138E+03 -.118E+03 0.312E+02   0.136E+03 0.114E+03 -.438E+01   0.161E+01 0.416E+01 -.268E+02
   -.350E+02 -.134E+03 -.141E+03   0.350E+02 0.140E+03 0.120E+03   0.445E-01 -.529E+01 0.213E+02
   -.128E+03 -.129E+03 0.713E+02   0.127E+03 0.125E+03 -.426E+02   0.156E+01 0.405E+01 -.286E+02
 -----------------------------------------------------------------------------------------------
   -.977E+01 0.209E+02 -.152E+01   0.711E-13 -.102E-11 0.369E-12   0.977E+01 -.210E+02 0.134E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.20614      3.76164      9.69349        -0.027000     -0.013182      0.216571
     -1.49582     10.49887     10.47965        -0.014266      0.010169      0.034515
      5.38960      6.65532      6.03281        -0.010332      0.010994     -0.039506
      1.75644      5.46857     10.35425        -0.053511      0.009212      0.020871
      8.55253      1.56565      6.12410         0.023625      0.009919     -0.040985
     -1.41837     10.72947      7.31397         0.013982     -0.042892      0.021723
      5.38647      6.60828      2.85719        -0.004090      0.015623     -0.094705
      1.52479      5.52753      7.21174        -0.006908     -0.009347      0.011105
      8.52203      1.40637      3.01462        -0.005762      0.020467     -0.045089
     -1.44867      2.69189      1.57892        -0.040776     -0.016993      0.012033
     -1.40745      5.41523     10.48513         0.005296      0.007068      0.037852
      3.02991      8.23774      7.15572         0.009939     -0.006852      0.063246
      5.41387      1.56525      6.24275        -0.034373     -0.040691      0.026850
     10.88012      0.19439     11.80496         0.050350      0.003427     -0.055864
     10.01580      4.17303      2.80950         0.012309      0.003705     -0.012547
     -2.94204      8.12731      7.15194        -0.011937     -0.033074     -0.007057
      4.06117      3.92468      2.76070        -0.029609     -0.012204     -0.010850
      5.29000      9.39025      1.66807         0.002603      0.037592      0.033580
     -3.67723     11.91654      1.52543         0.010973      0.013767      0.024951
      1.49832     10.80226     10.66145        -0.006787     -0.000443      0.027378
      8.52349      9.29332     11.85962         0.022851      0.021133     -0.023491
      1.72578      2.75597     11.72708        -0.005062     -0.021795     -0.044235
      8.42252      6.72274      6.23721         0.016516     -0.002029     -0.004585
     -1.50594      5.35908      7.28170        -0.045396      0.004274     -0.008320
      8.46735      9.31464      1.63542         0.052402     -0.016068     -0.020403
     -3.75909     11.99863     11.71097        -0.002470      0.049901     -0.068929
      5.48183      1.21103      3.01707         0.098925     -0.043349     -0.016138
      5.39854      9.43582     11.78635        -0.008253     -0.032521      0.066256
      3.15752      8.16585     10.39964         0.012660     -0.051115      0.009738
     10.11311      4.13489      6.07156         0.086510     -0.114924     -0.214335
     -1.28908      2.64837     11.68059        -0.055424     -0.043319     -0.058795
      1.57883     10.90104      7.40043         0.036761      0.003325     -0.037344
     -3.02943      7.95753     10.39701         0.001627      0.012540      0.086542
      1.58968      2.56237      1.64093        -0.193773     -0.027219      0.024646
     10.85760      0.11794      1.73281        -0.023628      0.029988      0.028824
      8.37921      6.72074      2.96839         0.081031     -0.107437     -0.212403
      3.79456      4.11571      5.98972         0.024892     -0.061641     -0.009745
     11.66352      1.25911      2.32256         0.009231     -0.041750      0.003648
     -2.25021      9.14539     11.05553         0.011176     -0.015684     -0.021308
      0.24771      5.80870     10.72256         0.012581     -0.024448      0.137208
     -1.96577      6.66432      6.71041         0.001370      0.012340     -0.017355
      1.82121      7.02572      6.81437         0.021801      0.013229     -0.065524
      7.08125      2.02325      6.46840        -0.007217      0.003960      0.009163
      4.91923     10.76324     11.26657         0.012480      0.016249     -0.043280
      7.02820      9.67748      1.92779        -0.041216     -0.001561      0.010056
     -4.81688     10.90249     11.56360         0.001407     -0.011938     -0.020764
      8.85772      2.88722      2.58273        -0.006206     -0.014507      0.015575
      4.55916      5.30279      6.59215         0.025999      0.056574      0.028425
      5.04393      2.52131      2.37427        -0.019165      0.004363     -0.055614
      2.27321      9.20815     11.02219        -0.022831      0.023977      0.016968
      0.17530     10.80597      6.77265         0.005913      0.031672     -0.032350
      9.26116      5.18789      6.70991        -0.080376      0.089266      0.065039
      0.11960      2.58948     11.06734        -0.017960      0.041030      0.048638
      2.17150      1.19066      2.01468        -0.001421      0.002030      0.027073
      6.98957      6.67448      2.32325        -0.026676      0.004012     -0.025071
     11.52110      4.07052      2.08454         0.030507     -0.009437     -0.011350
     -2.56200     11.71234     10.77888        -0.035235      0.009234      0.008663
     -1.92320      3.99630     11.33272        -0.009156     -0.006154     -0.036633
     -2.28752      4.16961      6.56779         0.008266      0.013095     -0.001220
      4.49665      7.92487      6.35784         0.012880      0.021174      0.005212
      4.88694      0.17278      7.07343        -0.001674     -0.051497      0.057847
      4.60758      8.26640     11.04527         0.015537      0.014718     -0.029175
      4.74586      8.00198      2.46797        -0.006516      0.023409      0.016270
      4.72994      0.03117      2.40769         0.031852      0.018577     -0.011658
     -4.52681      7.98527      6.63071        -0.016964     -0.006729     -0.020247
      2.43161      4.18871     11.05110        -0.004949     -0.010707     -0.033509
      2.43429      3.67061      2.24452        -0.003031      0.040653     -0.029166
      9.30408      0.08449     11.26628        -0.046193      0.002085     -0.003003
      8.95326      8.16387      2.60684        -0.013255      0.011203      0.020126
      9.06906      0.30391      7.04587        -0.026602     -0.001027     -0.023688
      2.29304      4.37115      6.31769        -0.011855      0.022576      0.055589
     -4.49754      8.13945     10.76918         0.006532     -0.017212     -0.003015
      9.37056      0.26814      2.18963         0.028094     -0.022981     -0.002452
      0.18430      2.66116      2.20012         0.103607     -0.002616     -0.034735
     -0.12881     10.69316     11.22485         0.002320      0.000544     -0.008939
     -2.49463      6.67869     11.00883         0.022404      0.004202      0.003881
     -0.04226      5.08254      6.89458         0.038931      0.005839     -0.011115
      2.46409      9.85382      6.76105        -0.006840      0.001374      0.025865
      4.25489      2.83214      6.63915        -0.044134      0.045178      0.032900
      6.84499      9.17474     11.42587         0.044176      0.009202      0.005109
      4.43765     10.78013      2.26049        -0.003890      0.015572      0.046184
      2.60351      1.32703     11.25730        -0.003567     -0.057401     -0.018304
      9.27477      5.70723      2.31434        -0.077274      0.102597      0.090560
      6.79794      6.62058      6.74360        -0.004700      0.003596      0.021378
      6.97688      0.98166      2.67041        -0.049486     -0.024189     -0.043417
     -2.08651      9.50088      6.58303        -0.038269     -0.012132     -0.006616
      2.71602      6.75333     10.80789        -0.027471     -0.000838     -0.047731
      4.73629      5.35557      2.14287        -0.001301     -0.036159     -0.052886
     11.75429      1.56454     11.17910         0.052889      0.059866     -0.003302
     -4.46984     10.40459      1.86402        -0.026121     -0.006189      0.001036
      9.66843      2.72496      6.51606         0.009323      0.025678      0.004074
     -1.19444      2.47732     13.18404         0.054044     -0.002054      0.072718
     -1.32841     10.39900      8.90130        -0.029805      0.041457     -0.056246
     -1.71632      5.17550      8.75882         0.040305      0.007026     -0.021648
      3.31642      8.28193      8.91119        -0.029864     -0.043516     -0.005020
      5.28971      1.24190      4.51190         0.006415      0.020017      0.054691
      5.14591      9.25750     13.26618         0.039087     -0.002450     -0.025091
     -3.24503     12.04184     13.14220         0.016563      0.005881      0.046313
     10.21949      4.24383      4.58379        -0.025085     -0.009287      0.154023
      5.50554      6.40541      4.44268         0.024065     -0.008385      0.023471
     -2.82241      7.98880      8.91196         0.012814      0.019542     -0.062986
      1.86603      5.25943      8.75172         0.038722     -0.019572     -0.095579
      3.94830      4.03468      4.49773        -0.017639      0.025052      0.066527
     10.90049      0.11325      0.22525         0.006162      0.014561     -0.080578
      8.63710      8.79536      0.21651        -0.026756      0.011352     -0.006560
      8.77983      1.14028      4.58955        -0.004460      0.019059      0.034879
      1.51256     10.77257      8.89136         0.022547     -0.021642      0.029375
      1.59681      2.71438      0.12591         0.024141      0.016195     -0.066234
      8.35773      6.62328      4.45337         0.037127     -0.013164      0.173529
 -----------------------------------------------------------------------------------
    total drift:                               -0.003440     -0.082541     -0.177269


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1006.18237640 eV

  energy  without entropy=    -1006.18237640  energy(sigma->0) =    -1006.18237640
 


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


    POTLOK:  cpu time      2.2048: real time      2.2100


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


 stress matrix after NEB project (eV)
     -0.04916     -0.05580      0.25169
     -0.05576      0.31745     -0.05738
      0.25281     -0.05991     -0.66490
  FORCES: max atom, RMS     0.258130    0.075528
  FORCE total and by dimension    0.788537    0.216571
  Stress total and by dimension    0.828039    0.664902


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


    WAVPRE:  cpu time     10.5683: real time     10.6387
    FEWALD:  cpu time      0.0020: real time      0.0022
    GENKIN:  cpu time      0.0034: real time      0.0034

 real space projection operators:
  total allocation   :      43064.83 KBytes
  max/ min on nodes  :       1521.05        919.73

    ORTHCH:  cpu time      0.1777: real time      0.1782
    POTLOK:  cpu time      2.2650: real time      2.2703
    EDDIAG:  cpu time      0.4535: real time      0.4546
     LOOP+:  cpu time    117.6813: real time    118.0411


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




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


    TRIAL :  cpu time      2.4681: real time      2.4739
    CORREC:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      2.4763: real time      2.4821

 eigenvalue-minimisations  :  2780
 total energy-change (2. order) : 0.8362164E-01  (-0.1166511E+01)
 number of electron     771.0000104 magnetization      -1.0000000
 augmentation part      164.2079674 magnetization       0.0080815

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.09474232
  Ewald energy   TEWEN  =     -8259.04845987
  -Hartree energ DENC   =    -61530.17405110
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.49871918
  PAW double counting   =     84670.12555979   -92103.82671885
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21601.04538791
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.09875485 eV

  energy without entropy =    -1006.09875485  energy(sigma->0) =    -1006.09875485


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




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


    TRIAL :  cpu time      3.1612: real time      3.1686
    CORREC:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      3.1624: real time      3.1699

 eigenvalue-minimisations  :  3850
 total energy-change (2. order) :-0.6000987E-01  (-0.6000979E-01)
 number of electron     771.0000104 magnetization      -1.0000000
 augmentation part      164.2079674 magnetization       0.0080815

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.09474232
  Ewald energy   TEWEN  =     -8259.04845987
  -Hartree energ DENC   =    -61530.17405110
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.49871918
  PAW double counting   =     84670.12555979   -92103.82671885
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21601.10539778
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.15876472 eV

  energy without entropy =    -1006.15876472  energy(sigma->0) =    -1006.15876472


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




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


    TRIAL :  cpu time      3.0734: real time      3.0807
    CORREC:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      3.0745: real time      3.0821

 eigenvalue-minimisations  :  3740
 total energy-change (2. order) :-0.3113670E-02  (-0.3113668E-02)
 number of electron     771.0000104 magnetization      -1.0000000
 augmentation part      164.2079674 magnetization       0.0080815

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.09474232
  Ewald energy   TEWEN  =     -8259.04845987
  -Hartree energ DENC   =    -61530.17405110
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.49871918
  PAW double counting   =     84670.12555979   -92103.82671885
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21601.10851145
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.16187839 eV

  energy without entropy =    -1006.16187839  energy(sigma->0) =    -1006.16187839


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




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


    TRIAL :  cpu time      3.4449: real time      3.4530
    CORREC:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      3.4457: real time      3.4544

 eigenvalue-minimisations  :  3950
 total energy-change (2. order) :-0.1951516E-03  (-0.1951515E-03)
 number of electron     771.0000104 magnetization      -1.0000000
 augmentation part      164.2079674 magnetization       0.0080815

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.09474232
  Ewald energy   TEWEN  =     -8259.04845987
  -Hartree energ DENC   =    -61530.17405110
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.49871918
  PAW double counting   =     84670.12555979   -92103.82671885
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21601.10870660
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.16207354 eV

  energy without entropy =    -1006.16207354  energy(sigma->0) =    -1006.16207354


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




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


    TRIAL :  cpu time      3.0047: real time      3.0118
    CORREC:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.1358: real time      0.1361
    --------------------------------------------
      LOOP:  cpu time      3.1414: real time      3.1492

 eigenvalue-minimisations  :  3630
 total energy-change (2. order) :-0.2837949E-04  (-0.2837944E-04)
 number of electron     771.0000103 magnetization      -1.0000000
 augmentation part      164.2058718 magnetization       0.0068038

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.09474232
  Ewald energy   TEWEN  =     -8259.04845987
  -Hartree energ DENC   =    -61530.17405110
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.49871918
  PAW double counting   =     84670.12555979   -92103.82671885
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21601.10873498
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.16210192 eV

  energy without entropy =    -1006.16210192  energy(sigma->0) =    -1006.16210192


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




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


    POTLOK:  cpu time      0.4035: real time      0.4045
    SETDIJ:  cpu time      1.7484: real time      1.7525
    TRIAL :  cpu time      1.6724: real time      1.6766
    CORREC:  cpu time     12.4417: real time     12.4750
    CHARGE:  cpu time      0.1682: real time      0.1686
    --------------------------------------------
      LOOP:  cpu time     16.4352: real time     16.4786

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2437808E-01  (-0.8907948E-03)
 number of electron     771.0000103 magnetization      -1.0000000
 augmentation part      164.2117104 magnetization       0.0064772

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.09474232
  Ewald energy   TEWEN  =     -8259.04845987
  -Hartree energ DENC   =    -61525.25069008
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.07604958
  PAW double counting   =     84672.32848408   -92106.06870053
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.54599094
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13772384 eV

  energy without entropy =    -1006.13772384  energy(sigma->0) =    -1006.13772384


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




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


    POTLOK:  cpu time      0.4656: real time      0.4668
    SETDIJ:  cpu time      1.7993: real time      1.8041
    TRIAL :  cpu time      1.6664: real time      1.6712
    CORREC:  cpu time      3.0341: real time      3.0424
    CHARGE:  cpu time      0.1364: real time      0.1367
    --------------------------------------------
      LOOP:  cpu time      7.1031: real time      7.1227

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1667735E-02  (-0.9730664E-03)
 number of electron     771.0000103 magnetization      -1.0000000
 augmentation part      164.2054890 magnetization       0.0066602

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.09474232
  Ewald energy   TEWEN  =     -8259.04845987
  -Hartree energ DENC   =    -61526.40997345
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.13812430
  PAW double counting   =     84672.37038160   -92106.54611443
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.01493365
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13939158 eV

  energy without entropy =    -1006.13939158  energy(sigma->0) =    -1006.13939158


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




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


    POTLOK:  cpu time      0.4030: real time      0.4040
    SETDIJ:  cpu time      1.8797: real time      1.8847
    TRIAL :  cpu time      1.7479: real time      1.7531
    CORREC:  cpu time     12.2496: real time     12.2837
    CHARGE:  cpu time      0.1410: real time      0.1413
    --------------------------------------------
      LOOP:  cpu time     16.4223: real time     16.4681

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9328432E-03  (-0.3655617E-02)
 number of electron     771.0000103 magnetization      -1.0000000
 augmentation part      164.2116116 magnetization       0.0067515

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.09474232
  Ewald energy   TEWEN  =     -8259.04845987
  -Hartree energ DENC   =    -61525.22462996
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.10081778
  PAW double counting   =     84670.30046956   -92103.79977196
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.84033390
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.14032442 eV

  energy without entropy =    -1006.14032442  energy(sigma->0) =    -1006.14032442


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




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


    POTLOK:  cpu time      0.4452: real time      0.4466
    SETDIJ:  cpu time      1.8340: real time      1.8389
    TRIAL :  cpu time      1.8731: real time      1.8786
    CORREC:  cpu time      3.0851: real time      3.0936
    CHARGE:  cpu time      0.1457: real time      0.1460
    --------------------------------------------
      LOOP:  cpu time      7.3840: real time      7.4048

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4458320E-02  (-0.5824461E-03)
 number of electron     771.0000103 magnetization      -1.0000000
 augmentation part      164.2152616 magnetization       0.0066257

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.09474232
  Ewald energy   TEWEN  =     -8259.04845987
  -Hartree energ DENC   =    -61526.36047546
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.19439962
  PAW double counting   =     84667.96653021   -92101.62149408
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.64686708
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.14478274 eV

  energy without entropy =    -1006.14478274  energy(sigma->0) =    -1006.14478274


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




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


    POTLOK:  cpu time      0.4761: real time      0.4773
    SETDIJ:  cpu time      1.8072: real time      1.8121
    TRIAL :  cpu time      1.6693: real time      1.6742
    CORREC:  cpu time     12.3436: real time     12.3779
    CHARGE:  cpu time      0.1367: real time      0.1370
    --------------------------------------------
      LOOP:  cpu time     16.4336: real time     16.4797

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5822315E-03  (-0.8229229E-03)
 number of electron     771.0000103 magnetization      -1.0000000
 augmentation part      164.2137623 magnetization       0.0064072

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.09474232
  Ewald energy   TEWEN  =     -8259.04845987
  -Hartree energ DENC   =    -61527.06575616
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.22433968
  PAW double counting   =     84668.65732313   -92102.64612683
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.63826884
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.14536497 eV

  energy without entropy =    -1006.14536497  energy(sigma->0) =    -1006.14536497


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




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


    POTLOK:  cpu time      0.4050: real time      0.4062
    SETDIJ:  cpu time      1.8181: real time      1.8230
    TRIAL :  cpu time      1.8342: real time      1.8393
    CORREC:  cpu time      3.1164: real time      3.1254
    CHARGE:  cpu time      0.1520: real time      0.1523
    --------------------------------------------
      LOOP:  cpu time      7.3269: real time      7.3476

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1954786E-02  (-0.1534322E-02)
 number of electron     771.0000103 magnetization      -1.0000000
 augmentation part      164.2150707 magnetization       0.0064623

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.09474232
  Ewald energy   TEWEN  =     -8259.04845987
  -Hartree energ DENC   =    -61526.85403136
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.23758302
  PAW double counting   =     84667.28953601   -92101.00132440
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.14220708
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.14731976 eV

  energy without entropy =    -1006.14731976  energy(sigma->0) =    -1006.14731976


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




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


    POTLOK:  cpu time      0.4310: real time      0.4322
    SETDIJ:  cpu time      1.8211: real time      1.8259
    TRIAL :  cpu time      1.7850: real time      1.7901
    CORREC:  cpu time      3.0576: real time      3.0660
    CHARGE:  cpu time      0.1366: real time      0.1369
    --------------------------------------------
      LOOP:  cpu time      7.2321: real time      7.2522

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1555364E-02  (-0.1192973E-02)
 number of electron     771.0000103 magnetization      -1.0000000
 augmentation part      164.2150457 magnetization       0.0067775

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.09474232
  Ewald energy   TEWEN  =     -8259.04845987
  -Hartree energ DENC   =    -61527.20418850
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.27109654
  PAW double counting   =     84666.66545188   -92100.42288013
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.78147896
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.14887512 eV

  energy without entropy =    -1006.14887512  energy(sigma->0) =    -1006.14887512


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




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


    POTLOK:  cpu time      0.4047: real time      0.4058
    SETDIJ:  cpu time      1.8375: real time      1.8424
    TRIAL :  cpu time      1.6690: real time      1.6740
    CORREC:  cpu time      3.0488: real time      3.0574
    CHARGE:  cpu time      0.1401: real time      0.1405
    --------------------------------------------
      LOOP:  cpu time      7.1011: real time      7.1212

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1217966E-02  (-0.3566840E-03)
 number of electron     771.0000103 magnetization      -1.0000000
 augmentation part      164.2135534 magnetization       0.0068209

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.09474232
  Ewald energy   TEWEN  =     -8259.04845987
  -Hartree energ DENC   =    -61527.39330761
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30094467
  PAW double counting   =     84665.77353768   -92099.49869375
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.65569813
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.15009309 eV

  energy without entropy =    -1006.15009309  energy(sigma->0) =    -1006.15009309


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




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


    POTLOK:  cpu time      0.4205: real time      0.4215
    SETDIJ:  cpu time      1.7901: real time      1.7949
    TRIAL :  cpu time      1.7267: real time      1.7317
    CORREC:  cpu time      3.0506: real time      3.0592
    CHARGE:  cpu time      0.1657: real time      0.1661
    --------------------------------------------
      LOOP:  cpu time      7.1543: real time      7.1747

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3571142E-03  (-0.1892685E-03)
 number of electron     771.0000103 magnetization      -1.0000000
 augmentation part      164.2135676 magnetization       0.0067559

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.09474232
  Ewald energy   TEWEN  =     -8259.04845987
  -Hartree energ DENC   =    -61527.23488224
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30159338
  PAW double counting   =     84665.33863029   -92098.95802269
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.92089299
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.15045020 eV

  energy without entropy =    -1006.15045020  energy(sigma->0) =    -1006.15045020


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




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


    POTLOK:  cpu time      0.4053: real time      0.4065
    SETDIJ:  cpu time      1.8072: real time      1.8118
    TRIAL :  cpu time      1.8800: real time      1.8854
    CORREC:  cpu time      3.1520: real time      3.1607
    CHARGE:  cpu time      0.1583: real time      0.1590
    --------------------------------------------
      LOOP:  cpu time      7.4038: real time      7.4250

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1890358E-03  (-0.2531678E-03)
 number of electron     771.0000103 magnetization      -1.0000000
 augmentation part      164.2132507 magnetization       0.0065977

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.09474232
  Ewald energy   TEWEN  =     -8259.04845987
  -Hartree energ DENC   =    -61527.34882705
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30878351
  PAW double counting   =     84665.45605827   -92099.13429860
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.75547942
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.15063924 eV

  energy without entropy =    -1006.15063924  energy(sigma->0) =    -1006.15063924


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




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


    POTLOK:  cpu time      0.4592: real time      0.4604
    SETDIJ:  cpu time      1.8311: real time      1.8359
    TRIAL :  cpu time      1.7954: real time      1.8007
    CORREC:  cpu time      3.1533: real time      3.1619
    CHARGE:  cpu time      0.1466: real time      0.1471
    --------------------------------------------
      LOOP:  cpu time      7.3864: real time      7.4083

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2335057E-03  (-0.2965157E-03)
 number of electron     771.0000103 magnetization      -1.0000000
 augmentation part      164.2095165 magnetization       0.0064755

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.09474232
  Ewald energy   TEWEN  =     -8259.04845987
  -Hartree energ DENC   =    -61527.50565097
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.31544768
  PAW double counting   =     84665.89333809   -92099.68447172
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.49265988
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.15087274 eV

  energy without entropy =    -1006.15087274  energy(sigma->0) =    -1006.15087274


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




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


    POTLOK:  cpu time      0.4669: real time      0.4712
    SETDIJ:  cpu time      1.8247: real time      1.8294
    TRIAL :  cpu time      1.7122: real time      1.7173
    CORREC:  cpu time      3.0953: real time      3.1039
    CHARGE:  cpu time      0.1469: real time      0.1473
    --------------------------------------------
      LOOP:  cpu time      7.2473: real time      7.2704

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2554234E-03  (-0.1784693E-03)
 number of electron     771.0000103 magnetization      -1.0000000
 augmentation part      164.2081665 magnetization       0.0064817

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.09474232
  Ewald energy   TEWEN  =     -8259.04845987
  -Hartree energ DENC   =    -61527.09477228
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.29823287
  PAW double counting   =     84665.86921459   -92099.50462461
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.04230278
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.15112817 eV

  energy without entropy =    -1006.15112817  energy(sigma->0) =    -1006.15112817


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




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


    POTLOK:  cpu time      0.4376: real time      0.4389
    SETDIJ:  cpu time      1.8236: real time      1.8285
    TRIAL :  cpu time      1.7169: real time      1.7217
    CORREC:  cpu time      3.0825: real time      3.0909
    CHARGE:  cpu time      0.1547: real time      0.1553
    --------------------------------------------
      LOOP:  cpu time      7.2163: real time      7.2367

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1743785E-03  (-0.5726241E-04)
 number of electron     771.0000103 magnetization      -1.0000000
 augmentation part      164.2087054 magnetization       0.0065540

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.09474232
  Ewald energy   TEWEN  =     -8259.04845987
  -Hartree energ DENC   =    -61527.06146958
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.29570562
  PAW double counting   =     84666.02453479   -92099.66595519
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.06724223
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.15130255 eV

  energy without entropy =    -1006.15130255  energy(sigma->0) =    -1006.15130255


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




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


    POTLOK:  cpu time      0.4075: real time      0.4084
    SETDIJ:  cpu time      1.8039: real time      1.8088
    TRIAL :  cpu time      1.7722: real time      1.7774
    CORREC:  cpu time      3.1915: real time      3.2003
    CHARGE:  cpu time      0.1716: real time      0.1721
    --------------------------------------------
      LOOP:  cpu time      7.3478: real time      7.3683

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5743583E-04  (-0.3318038E-04)
 number of electron     771.0000103 magnetization      -1.0000000
 augmentation part      164.2084583 magnetization       0.0066356

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.09474232
  Ewald energy   TEWEN  =     -8259.04845987
  -Hartree energ DENC   =    -61527.22483996
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30168660
  PAW double counting   =     84666.17615457   -92099.88580508
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.84168015
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.15135998 eV

  energy without entropy =    -1006.15135998  energy(sigma->0) =    -1006.15135998


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




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


    POTLOK:  cpu time      0.4420: real time      0.4431
    SETDIJ:  cpu time      1.8207: real time      1.8256
    TRIAL :  cpu time      1.8818: real time      1.8872
    CORREC:  cpu time      3.1303: real time      3.1389
    CHARGE:  cpu time      0.1491: real time      0.1495
    --------------------------------------------
      LOOP:  cpu time      7.4252: real time      7.4456

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3446966E-04  (-0.3686251E-04)
 number of electron     771.0000103 magnetization      -1.0000000
 augmentation part      164.2078202 magnetization       0.0067153

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.09474232
  Ewald energy   TEWEN  =     -8259.04845987
  -Hartree energ DENC   =    -61527.20636613
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30073320
  PAW double counting   =     84666.05341066   -92099.72605867
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.89623756
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.15139445 eV

  energy without entropy =    -1006.15139445  energy(sigma->0) =    -1006.15139445


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




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


    POTLOK:  cpu time      0.4302: real time      0.4315
    SETDIJ:  cpu time      1.8194: real time      1.8243
    TRIAL :  cpu time      1.7900: real time      1.7949
    CORREC:  cpu time      3.0334: real time      3.0418
    CHARGE:  cpu time      0.1649: real time      0.1655
    --------------------------------------------
      LOOP:  cpu time      7.2388: real time      7.2593

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4151382E-04  (-0.3857283E-04)
 number of electron     771.0000103 magnetization      -1.0000000
 augmentation part      164.2080420 magnetization       0.0067437

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.09474232
  Ewald energy   TEWEN  =     -8259.04845987
  -Hartree energ DENC   =    -61527.11204426
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.29681997
  PAW double counting   =     84665.75361622   -92099.33047147
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.08248047
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.15143597 eV

  energy without entropy =    -1006.15143597  energy(sigma->0) =    -1006.15143597


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




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


    POTLOK:  cpu time      0.4413: real time      0.4424
    SETDIJ:  cpu time      1.7945: real time      1.7992
    TRIAL :  cpu time      1.7373: real time      1.7424
    CORREC:  cpu time      3.0554: real time      3.0639
    CHARGE:  cpu time      0.1372: real time      0.1376
    --------------------------------------------
      LOOP:  cpu time      7.1670: real time      7.1868

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3997817E-04  (-0.1808961E-04)
 number of electron     771.0000103 magnetization      -1.0000000
 augmentation part      164.2083791 magnetization       0.0067304

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.09474232
  Ewald energy   TEWEN  =     -8259.04845987
  -Hartree energ DENC   =    -61527.18825076
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.29966890
  PAW double counting   =     84665.60928515   -92099.16635300
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.02895028
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.15147594 eV

  energy without entropy =    -1006.15147594  energy(sigma->0) =    -1006.15147594


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




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


    POTLOK:  cpu time      0.4265: real time      0.4276
    SETDIJ:  cpu time      1.8131: real time      1.8179
    TRIAL :  cpu time      1.7254: real time      1.7303
    CORREC:  cpu time      3.1167: real time      3.1254
    CHARGE:  cpu time      0.1366: real time      0.1370
    --------------------------------------------
      LOOP:  cpu time      7.2191: real time      7.2396

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1880080E-04  (-0.1490244E-04)
 number of electron     771.0000103 magnetization      -1.0000000
 augmentation part      164.2081532 magnetization       0.0066976

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.09474232
  Ewald energy   TEWEN  =     -8259.04845987
  -Hartree energ DENC   =    -61527.27673548
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30319575
  PAW double counting   =     84665.59472598   -92099.16796130
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.92784373
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.15149474 eV

  energy without entropy =    -1006.15149474  energy(sigma->0) =    -1006.15149474


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




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


    POTLOK:  cpu time      0.4100: real time      0.4110
    SETDIJ:  cpu time      1.8052: real time      1.8100
    TRIAL :  cpu time      1.8234: real time      1.8287
    CORREC:  cpu time      3.1253: real time      3.1340
    CHARGE:  cpu time      0.1412: real time      0.1416
    --------------------------------------------
      LOOP:  cpu time      7.3063: real time      7.3266

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1576540E-04  (-0.1434217E-04)
 number of electron     771.0000103 magnetization      -1.0000000
 augmentation part      164.2083995 magnetization       0.0066575

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.09474232
  Ewald energy   TEWEN  =     -8259.04845987
  -Hartree energ DENC   =    -61527.25118648
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30249352
  PAW double counting   =     84665.55607611   -92099.11750677
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.96451093
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.15151051 eV

  energy without entropy =    -1006.15151051  energy(sigma->0) =    -1006.15151051


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




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


    POTLOK:  cpu time      0.4430: real time      0.4443
    SETDIJ:  cpu time      2.1611: real time      2.1668
    TRIAL :  cpu time      1.7600: real time      1.7653
    CORREC:  cpu time      2.9999: real time      3.0082
    CHARGE:  cpu time      0.1367: real time      0.1370
    --------------------------------------------
      LOOP:  cpu time      7.5019: real time      7.5231

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1756506E-04  (-0.1104807E-04)
 number of electron     771.0000103 magnetization      -1.0000000
 augmentation part      164.2085131 magnetization       0.0066518

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.09474232
  Ewald energy   TEWEN  =     -8259.04845987
  -Hartree energ DENC   =    -61527.32709842
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30579003
  PAW double counting   =     84665.63256753   -92099.23077985
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.85513142
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.15152808 eV

  energy without entropy =    -1006.15152808  energy(sigma->0) =    -1006.15152808


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




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


    POTLOK:  cpu time      0.4062: real time      0.4072
    SETDIJ:  cpu time      1.8000: real time      1.8048
    TRIAL :  cpu time      1.8001: real time      1.8054
    CORREC:  cpu time      3.0736: real time      3.0821
    CHARGE:  cpu time      0.1372: real time      0.1376
    --------------------------------------------
      LOOP:  cpu time      7.2177: real time      7.2383

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1360964E-04  (-0.3357637E-05)
 number of electron     771.0000103 magnetization      -1.0000000
 augmentation part      164.2083565 magnetization       0.0066624

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.09474232
  Ewald energy   TEWEN  =     -8259.04845987
  -Hartree energ DENC   =    -61527.37295632
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30765108
  PAW double counting   =     84665.67954933   -92099.29587451
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.79303531
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.15154168 eV

  energy without entropy =    -1006.15154168  energy(sigma->0) =    -1006.15154168


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




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


    POTLOK:  cpu time      0.4045: real time      0.4057
    SETDIJ:  cpu time      1.7948: real time      1.7994
    TRIAL :  cpu time      1.6744: real time      1.6795
    CORREC:  cpu time      3.1710: real time      3.1798
    CHARGE:  cpu time      0.1688: real time      0.1692
    --------------------------------------------
      LOOP:  cpu time      7.2147: real time      7.2348

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3645109E-05  (-0.4041744E-05)
 number of electron     771.0000103 magnetization      -1.0000000
 augmentation part      164.2082351 magnetization       0.0066766

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.09474232
  Ewald energy   TEWEN  =     -8259.04845987
  -Hartree energ DENC   =    -61527.34570385
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30645207
  PAW double counting   =     84665.64856640   -92099.24795159
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.83603241
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.15154533 eV

  energy without entropy =    -1006.15154533  energy(sigma->0) =    -1006.15154533


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




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


    POTLOK:  cpu time      0.4380: real time      0.4392
    SETDIJ:  cpu time      1.8037: real time      1.8086
    TRIAL :  cpu time      1.8457: real time      1.8507
    CORREC:  cpu time      3.1175: real time      3.1265
    CHARGE:  cpu time      0.1380: real time      0.1384
    --------------------------------------------
      LOOP:  cpu time      7.3439: real time      7.3647

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4750735E-05  (-0.1634897E-05)
 number of electron     771.0000103 magnetization      -1.0000000
 augmentation part      164.2083185 magnetization       0.0066715

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.09474232
  Ewald energy   TEWEN  =     -8259.04845987
  -Hartree energ DENC   =    -61527.32887828
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30554223
  PAW double counting   =     84665.63123785   -92099.21593819
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.86663774
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.15155008 eV

  energy without entropy =    -1006.15155008  energy(sigma->0) =    -1006.15155008


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




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


    POTLOK:  cpu time      0.4059: real time      0.4069
    SETDIJ:  cpu time      1.8281: real time      1.8330
    TRIAL :  cpu time      1.7040: real time      1.7090
    CORREC:  cpu time      3.0098: real time      3.0181
    CHARGE:  cpu time      0.1371: real time      0.1374
    --------------------------------------------
      LOOP:  cpu time      7.0861: real time      7.1058

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1698296E-05  (-0.1183843E-05)
 number of electron     771.0000103 magnetization      -1.0000000
 augmentation part      164.2083027 magnetization       0.0066676

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.09474232
  Ewald energy   TEWEN  =     -8259.04845987
  -Hartree energ DENC   =    -61527.34935460
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30627533
  PAW double counting   =     84665.65709566   -92099.25006909
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.83862312
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.15155178 eV

  energy without entropy =    -1006.15155178  energy(sigma->0) =    -1006.15155178


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




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


    POTLOK:  cpu time      0.4051: real time      0.4062
    SETDIJ:  cpu time      1.8296: real time      1.8345
    TRIAL :  cpu time      1.8606: real time      1.8660
    CORREC:  cpu time      3.0362: real time      3.0447
    CHARGE:  cpu time      0.1370: real time      0.1374
    --------------------------------------------
      LOOP:  cpu time      7.2695: real time      7.2900

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1449560E-05  (-0.1422030E-05)
 number of electron     771.0000103 magnetization      -1.0000000
 augmentation part      164.2082662 magnetization       0.0066639

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.09474232
  Ewald energy   TEWEN  =     -8259.04845987
  -Hartree energ DENC   =    -61527.35181751
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30630375
  PAW double counting   =     84665.66265497   -92099.25485507
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.83696341
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.15155323 eV

  energy without entropy =    -1006.15155323  energy(sigma->0) =    -1006.15155323


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




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


    POTLOK:  cpu time      0.4060: real time      0.4072
    SETDIJ:  cpu time      1.8319: real time      1.8366
    TRIAL :  cpu time      1.7323: real time      1.7374
    CORREC:  cpu time      3.0946: real time      3.1031
    CHARGE:  cpu time      0.1652: real time      0.1656
    --------------------------------------------
      LOOP:  cpu time      7.2309: real time      7.2514

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1973443E-05  (-0.1595445E-05)
 number of electron     771.0000103 magnetization      -1.0000000
 augmentation part      164.2082279 magnetization       0.0066608

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.09474232
  Ewald energy   TEWEN  =     -8259.04845987
  -Hartree energ DENC   =    -61527.35240641
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30624767
  PAW double counting   =     84665.66710918   -92099.25708877
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.83854093
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.15155520 eV

  energy without entropy =    -1006.15155520  energy(sigma->0) =    -1006.15155520


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




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


    POTLOK:  cpu time      0.4598: real time      0.4612
    SETDIJ:  cpu time      1.8183: real time      1.8232
    TRIAL :  cpu time      1.7477: real time      1.7525
    CORREC:  cpu time      3.1544: real time      3.1634
    CHARGE:  cpu time      0.1370: real time      0.1374
    --------------------------------------------
      LOOP:  cpu time      7.3182: real time      7.3388

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2205517E-05  (-0.1153215E-05)
 number of electron     771.0000103 magnetization      -1.0000000
 augmentation part      164.2081955 magnetization       0.0066587

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.09474232
  Ewald energy   TEWEN  =     -8259.04845987
  -Hartree energ DENC   =    -61527.35440473
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30623393
  PAW double counting   =     84665.67452685   -92099.26262288
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.83841463
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.15155741 eV

  energy without entropy =    -1006.15155741  energy(sigma->0) =    -1006.15155741


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




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


    POTLOK:  cpu time      0.4073: real time      0.4084
    SETDIJ:  cpu time      1.8217: real time      1.8266
    TRIAL :  cpu time      1.7918: real time      1.7971
    CORREC:  cpu time      3.1368: real time      3.1454
    CHARGE:  cpu time      0.1375: real time      0.1379
    --------------------------------------------
      LOOP:  cpu time      7.2963: real time      7.3165

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1396053E-05  (-0.9956363E-06)
 number of electron     771.0000103 magnetization      -1.0000000
 augmentation part      164.2081729 magnetization       0.0066570

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.09474232
  Ewald energy   TEWEN  =     -8259.04845987
  -Hartree energ DENC   =    -61527.35500499
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30619282
  PAW double counting   =     84665.67920303   -92099.26558887
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.83948485
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.15155880 eV

  energy without entropy =    -1006.15155880  energy(sigma->0) =    -1006.15155880


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




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


    POTLOK:  cpu time      0.4076: real time      0.4086
    SETDIJ:  cpu time      1.8436: real time      1.8486
    TRIAL :  cpu time      1.7324: real time      1.7376
    CORREC:  cpu time      3.0818: real time      3.0904
    CHARGE:  cpu time      0.1624: real time      0.1628
    --------------------------------------------
      LOOP:  cpu time      7.2286: real time      7.2491

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1114866E-05  (-0.9521129E-06)
 number of electron     771.0000103 magnetization      -1.0000000
 augmentation part      164.2081490 magnetization       0.0066558

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.09474232
  Ewald energy   TEWEN  =     -8259.04845987
  -Hartree energ DENC   =    -61527.35638637
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30618903
  PAW double counting   =     84665.68466994   -92099.27010625
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.83905032
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.15155992 eV

  energy without entropy =    -1006.15155992  energy(sigma->0) =    -1006.15155992


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




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


    POTLOK:  cpu time      0.4344: real time      0.4357
    SETDIJ:  cpu time      1.8219: real time      1.8267
    TRIAL :  cpu time      1.6754: real time      1.6801
    CORREC:  cpu time      3.0861: real time      3.0947
    CHARGE:  cpu time      0.1682: real time      0.1689
    --------------------------------------------
      LOOP:  cpu time      7.1869: real time      7.2076

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1052264E-05  (-0.9443907E-06)
 number of electron     771.0000103 magnetization      -1.0000000
 augmentation part      164.2081297 magnetization       0.0066549

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.09474232
  Ewald energy   TEWEN  =     -8259.04845987
  -Hartree energ DENC   =    -61527.35689442
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30615299
  PAW double counting   =     84665.68900127   -92099.27324493
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.83969993
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.15156097 eV

  energy without entropy =    -1006.15156097  energy(sigma->0) =    -1006.15156097


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




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


    POTLOK:  cpu time      0.4798: real time      0.4809
    SETDIJ:  cpu time      1.8274: real time      1.8323
    TRIAL :  cpu time      1.7963: real time      1.8016
    CORREC:  cpu time      3.1368: real time      3.1454
    CHARGE:  cpu time      0.1681: real time      0.1685
    --------------------------------------------
      LOOP:  cpu time      7.4094: real time      7.4301

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1062595E-05  (-0.1027661E-05)
 number of electron     771.0000103 magnetization      -1.0000000
 augmentation part      164.2081065 magnetization       0.0066541

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.09474232
  Ewald energy   TEWEN  =     -8259.04845987
  -Hartree energ DENC   =    -61527.35802235
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30613882
  PAW double counting   =     84665.69459328   -92099.27805330
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.83934254
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.15156203 eV

  energy without entropy =    -1006.15156203  energy(sigma->0) =    -1006.15156203


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




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


    POTLOK:  cpu time      0.4726: real time      0.4738
    SETDIJ:  cpu time      1.8256: real time      1.8305
    TRIAL :  cpu time      1.7246: real time      1.7297
    CORREC:  cpu time      3.0861: real time      3.0947
    CHARGE:  cpu time      0.1371: real time      0.1374
    --------------------------------------------
      LOOP:  cpu time      7.2470: real time      7.2674

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1251334E-05  (-0.1172156E-05)
 number of electron     771.0000103 magnetization      -1.0000000
 augmentation part      164.2080889 magnetization       0.0066532

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.09474232
  Ewald energy   TEWEN  =     -8259.04845987
  -Hartree energ DENC   =    -61527.35836627
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30608780
  PAW double counting   =     84665.69983308   -92099.28213634
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.84010561
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.15156328 eV

  energy without entropy =    -1006.15156328  energy(sigma->0) =    -1006.15156328


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




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


    POTLOK:  cpu time      0.4066: real time      0.4078
    SETDIJ:  cpu time      1.8163: real time      1.8210
    TRIAL :  cpu time      1.6847: real time      1.6897
    CORREC:  cpu time      3.0945: real time      3.1030
    CHARGE:  cpu time      0.1424: real time      0.1427
    --------------------------------------------
      LOOP:  cpu time      7.1453: real time      7.1655

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1503722E-05  (-0.1210668E-05)
 number of electron     771.0000103 magnetization      -1.0000000
 augmentation part      164.2080560 magnetization       0.0066531

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.09474232
  Ewald energy   TEWEN  =     -8259.04845987
  -Hartree energ DENC   =    -61527.36013859
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30608326
  PAW double counting   =     84665.70822858   -92099.29003345
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.83882863
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.15156479 eV

  energy without entropy =    -1006.15156479  energy(sigma->0) =    -1006.15156479


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




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


    POTLOK:  cpu time      0.4308: real time      0.4321
    SETDIJ:  cpu time      1.8138: real time      1.8186
    TRIAL :  cpu time      1.6807: real time      1.6854
    CORREC:  cpu time      3.0538: real time      3.0622
    CHARGE:  cpu time      0.1618: real time      0.1625
    --------------------------------------------
      LOOP:  cpu time      7.1417: real time      7.1621

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1402717E-05  (-0.2693146E-05)
 number of electron     771.0000103 magnetization      -1.0000000
 augmentation part      164.2080340 magnetization       0.0066505

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.09474232
  Ewald energy   TEWEN  =     -8259.04845987
  -Hartree energ DENC   =    -61527.35818974
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30595047
  PAW double counting   =     84665.71168719   -92099.29134277
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.84279539
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.15156619 eV

  energy without entropy =    -1006.15156619  energy(sigma->0) =    -1006.15156619


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




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


    POTLOK:  cpu time      0.4428: real time      0.4439
    SETDIJ:  cpu time      1.8191: real time      1.8240
    TRIAL :  cpu time      1.7423: real time      1.7475
    CORREC:  cpu time      3.1186: real time      3.1271
    CHARGE:  cpu time      0.1547: real time      0.1551
    --------------------------------------------
      LOOP:  cpu time      7.2787: real time      7.2989

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3389403E-05  (-0.6918029E-06)
 number of electron     771.0000103 magnetization      -1.0000000
 augmentation part      164.2079692 magnetization       0.0066516

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.09474232
  Ewald energy   TEWEN  =     -8259.04845987
  -Hartree energ DENC   =    -61527.36634443
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30610144
  PAW double counting   =     84665.73888002   -92099.31938867
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.83394199
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.15156958 eV

  energy without entropy =    -1006.15156958  energy(sigma->0) =    -1006.15156958


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




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


    POTLOK:  cpu time      0.4766: real time      0.4778
    SETDIJ:  cpu time      1.8232: real time      1.8281
    TRIAL :  cpu time      1.6780: real time      1.6830
    CORREC:  cpu time      3.1867: real time      3.1970
    CHARGE:  cpu time      0.1378: real time      0.1381
    --------------------------------------------
      LOOP:  cpu time      7.3032: real time      7.3252

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6881019E-06  (-0.3844572E-06)
 number of electron     771.0000103 magnetization      -1.0000000
 augmentation part      164.2079837 magnetization       0.0066512

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.09474232
  Ewald energy   TEWEN  =     -8259.04845987
  -Hartree energ DENC   =    -61527.35635690
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30570142
  PAW double counting   =     84665.73032034   -92099.30518494
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.84917425
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.15157027 eV

  energy without entropy =    -1006.15157027  energy(sigma->0) =    -1006.15157027


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




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


    POTLOK:  cpu time      0.4186: real time      0.4198
    SETDIJ:  cpu time      1.8082: real time      1.8128
    TRIAL :  cpu time      1.6753: real time      1.6803
    CORREC:  cpu time      3.0429: real time      3.0514
    CHARGE:  cpu time      0.1368: real time      0.1372
    --------------------------------------------
      LOOP:  cpu time      7.0827: real time      7.1027

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2115266E-06  (-0.2812079E-06)
 number of electron     771.0000103 magnetization      -1.0000000
 augmentation part      164.2079899 magnetization       0.0066512

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.09474232
  Ewald energy   TEWEN  =     -8259.04845987
  -Hartree energ DENC   =    -61527.36185471
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30589994
  PAW double counting   =     84665.74033030   -92099.31725432
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.84181574
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.15157048 eV

  energy without entropy =    -1006.15157048  energy(sigma->0) =    -1006.15157048


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




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


    POTLOK:  cpu time      0.4076: real time      0.4088
    SETDIJ:  cpu time      1.8263: real time      1.8312
    TRIAL :  cpu time      1.6911: real time      1.6959
    CORREC:  cpu time      3.0413: real time      3.0497
    CHARGE:  cpu time      0.1368: real time      0.1372
    --------------------------------------------
      LOOP:  cpu time      7.1043: real time      7.1240

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1849112E-06  (-0.2246438E-06)
 number of electron     771.0000103 magnetization      -1.0000000
 augmentation part      164.2079742 magnetization       0.0066518

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.09474232
  Ewald energy   TEWEN  =     -8259.04845987
  -Hartree energ DENC   =    -61527.36457954
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30599632
  PAW double counting   =     84665.74568254   -92099.32358582
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.83820821
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.15157067 eV

  energy without entropy =    -1006.15157067  energy(sigma->0) =    -1006.15157067


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




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


    POTLOK:  cpu time      0.4077: real time      0.4090
    SETDIJ:  cpu time      1.8259: real time      1.8309
    TRIAL :  cpu time      1.9549: real time      1.9606
    CORREC:  cpu time      3.1273: real time      3.1359
    CHARGE:  cpu time      0.1372: real time      0.1375
    --------------------------------------------
      LOOP:  cpu time      7.4542: real time      7.4751

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1530279E-06  (-0.1669411E-06)
 number of electron     771.0000103 magnetization      -1.0000000
 augmentation part      164.2079753 magnetization       0.0066520

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.09474232
  Ewald energy   TEWEN  =     -8259.04845987
  -Hartree energ DENC   =    -61527.36326277
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30593686
  PAW double counting   =     84665.74645675   -92099.32326326
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.84056244
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.15157082 eV

  energy without entropy =    -1006.15157082  energy(sigma->0) =    -1006.15157082


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




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


    POTLOK:  cpu time      0.4074: real time      0.4084
    SETDIJ:  cpu time      1.8260: real time      1.8309
    TRIAL :  cpu time      1.7231: real time      1.7281
    CORREC:  cpu time      3.0830: real time      3.0915
    CHARGE:  cpu time      0.1618: real time      0.1623
    --------------------------------------------
      LOOP:  cpu time      7.2027: real time      7.2227

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4723552E-07  (-0.1849039E-06)
 number of electron     771.0000103 magnetization      -1.0000000
 augmentation part      164.2079630 magnetization       0.0066527

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.09474232
  Ewald energy   TEWEN  =     -8259.04845987
  -Hartree energ DENC   =    -61527.36485328
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30599285
  PAW double counting   =     84665.75015031   -92099.32741023
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.83857457
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.15157087 eV

  energy without entropy =    -1006.15157087  energy(sigma->0) =    -1006.15157087


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




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


    POTLOK:  cpu time      0.4177: real time      0.4189
    SETDIJ:  cpu time      1.8089: real time      1.8136
    TRIAL :  cpu time      1.6793: real time      1.6843
    CORREC:  cpu time      3.0352: real time      3.0427
    CHARGE:  cpu time      0.1448: real time      0.1451
    --------------------------------------------
      LOOP:  cpu time      7.0868: real time      7.1059

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8606003E-07  (-0.1642220E-06)
 number of electron     771.0000103 magnetization      -1.0000000
 augmentation part      164.2079614 magnetization       0.0066531

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.09474232
  Ewald energy   TEWEN  =     -8259.04845987
  -Hartree energ DENC   =    -61527.36415383
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30595966
  PAW double counting   =     84665.75147827   -92099.32797370
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.84000539
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.15157095 eV

  energy without entropy =    -1006.15157095  energy(sigma->0) =    -1006.15157095


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




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


    POTLOK:  cpu time      0.4356: real time      0.4367
    SETDIJ:  cpu time      1.8246: real time      1.8289
    TRIAL :  cpu time      1.7123: real time      1.7166
    CORREC:  cpu time      3.0756: real time      3.0831
    CHARGE:  cpu time      0.1375: real time      0.1379
    --------------------------------------------
      LOOP:  cpu time      7.1864: real time      7.2044

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4829781E-07  (-0.1975695E-06)
 number of electron     771.0000103 magnetization      -1.0000000
 augmentation part      164.2079457 magnetization       0.0066542

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.09474232
  Ewald energy   TEWEN  =     -8259.04845987
  -Hartree energ DENC   =    -61527.36544165
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30600567
  PAW double counting   =     84665.75492371   -92099.33167965
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.83850313
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.15157100 eV

  energy without entropy =    -1006.15157100  energy(sigma->0) =    -1006.15157100


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




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


    POTLOK:  cpu time      0.4080: real time      0.4090
    SETDIJ:  cpu time      1.8236: real time      1.8279
    TRIAL :  cpu time      1.8612: real time      1.8659
    CORREC:  cpu time      3.1416: real time      3.1492
    CHARGE:  cpu time      0.1414: real time      0.1417
    --------------------------------------------
      LOOP:  cpu time      7.3768: real time      7.3949

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1224253E-06  (-0.1590597E-06)
 number of electron     771.0000103 magnetization      -1.0000000
 augmentation part      164.2079472 magnetization       0.0066545

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.09474232
  Ewald energy   TEWEN  =     -8259.04845987
  -Hartree energ DENC   =    -61527.36451136
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30596523
  PAW double counting   =     84665.75630975   -92099.33208994
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.84036886
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.15157112 eV

  energy without entropy =    -1006.15157112  energy(sigma->0) =    -1006.15157112


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




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


    POTLOK:  cpu time      0.4547: real time      0.4558
    SETDIJ:  cpu time      1.8201: real time      1.8244
    TRIAL :  cpu time      1.7630: real time      1.7675
    CORREC:  cpu time      3.1670: real time      3.1747
    CHARGE:  cpu time      0.1509: real time      0.1513
    --------------------------------------------
      LOOP:  cpu time      7.3568: real time      7.3752

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5846960E-07  (-0.1917366E-06)
 number of electron     771.0000103 magnetization      -1.0000000
 augmentation part      164.2079218 magnetization       0.0066561

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.09474232
  Ewald energy   TEWEN  =     -8259.04845987
  -Hartree energ DENC   =    -61527.36662199
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30604557
  PAW double counting   =     84665.76077147   -92099.33717309
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.83771719
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.15157118 eV

  energy without entropy =    -1006.15157118  energy(sigma->0) =    -1006.15157118


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




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


    POTLOK:  cpu time      0.4985: real time      0.4996
    SETDIJ:  cpu time      1.9130: real time      1.9175
    TRIAL :  cpu time      1.6831: real time      1.6874
    CORREC:  cpu time      3.0779: real time      3.0854
    CHARGE:  cpu time      0.1520: real time      0.1523
    --------------------------------------------
      LOOP:  cpu time      7.3256: real time      7.3435

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1405715E-06  (-0.9735399E-07)
 number of electron     771.0000103 magnetization      -1.0000000
 augmentation part      164.2079293 magnetization       0.0066560

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.09474232
  Ewald energy   TEWEN  =     -8259.04845987
  -Hartree energ DENC   =    -61527.36426049
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30595066
  PAW double counting   =     84665.76062914   -92099.33522111
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.84179357
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.15157132 eV

  energy without entropy =    -1006.15157132  energy(sigma->0) =    -1006.15157132


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




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


    POTLOK:  cpu time      0.4342: real time      0.4352
    SETDIJ:  cpu time      1.8115: real time      1.8158
    TRIAL :  cpu time      1.7340: real time      1.7384
    CORREC:  cpu time      3.0661: real time      3.0736
    CHARGE:  cpu time      0.1375: real time      0.1378
    --------------------------------------------
      LOOP:  cpu time      7.1844: real time      7.2021

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2580055E-07  (-0.1149023E-06)
 number of electron     771.0000103 magnetization      -1.0000000
 augmentation part      164.2079142 magnetization       0.0066568

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.09474232
  Ewald energy   TEWEN  =     -8259.04845987
  -Hartree energ DENC   =    -61527.36706891
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30606025
  PAW double counting   =     84665.76509636   -92099.34076359
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.83801945
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.15157130 eV

  energy without entropy =    -1006.15157130  energy(sigma->0) =    -1006.15157130


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




--------------------------------------- Iteration      2(  52)  ---------------------------------------


    POTLOK:  cpu time      0.4100: real time      0.4110
    SETDIJ:  cpu time      1.8309: real time      1.8352
    TRIAL :  cpu time      1.7891: real time      1.7936
    CORREC:  cpu time      3.1933: real time      3.2011
    EDDIAG:  cpu time      0.4728: real time      0.4740
    CHARGE:  cpu time      0.1439: real time      0.1443
    --------------------------------------------
      LOOP:  cpu time      7.8411: real time      7.8605

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1941225E-07  (-0.8274364E-07)
 number of electron     771.0000103 magnetization      -1.0000000
 augmentation part      164.2079126 magnetization       0.0066569

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.09474232
  Ewald energy   TEWEN  =     -8259.04845987
  -Hartree energ DENC   =    -61527.36605690
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30601980
  PAW double counting   =     84665.76554856   -92099.34024062
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.83996620
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.15157131 eV

  energy without entropy =    -1006.15157131  energy(sigma->0) =    -1006.15157131


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


  average scaling for gradient   0.3716


 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 -85.3459       2 -52.8506       3 -51.9926       4 -52.8581       5 -53.2953
       6 -52.1214       7 -52.2591       8 -53.2465       9 -53.1570      10-104.5842
      11-105.4638      12-105.1656      13-105.1098      14-104.7307      15-104.8705
      16-104.4182      17-105.1514      18-105.5301      19-105.8236      20-104.5868
      21-106.0828      22-105.3440      23-104.3779      24 -85.6631      25 -85.5901
      26 -85.1749      27 -85.0063      28 -85.4100      29 -85.5143      30 -85.5989
      31 -84.3574      32 -85.0855      33 -84.9661      34 -84.4934      35 -84.8315
      36 -85.3891      37 -85.0845      38-124.8673      39-125.8141      40-124.2539
      41-125.3028      42-124.2644      43-124.2604      44-125.2204      45-125.5639
      46-125.4636      47-124.1834      48-125.4844      49-125.0694      50-125.2284
      51-125.5599      52-125.1751      53-124.7200      54-124.9335      55-125.8479
      56-122.5472      57-125.8341      58-124.6854      59-126.7948      60-123.6052
      61-123.6430      62-126.6364      63-123.8846      64-125.1418      65-122.3343
      66-124.5130      67-124.6744      68-122.4775      69-126.7091      70-125.8587
      71-125.8346      72-125.2598      73-125.7010      74-124.6896      75-123.8967
      76-125.0853      77-126.2279      78-125.0720      79-125.0744      80-125.5400
      81-125.0035      82-125.2133      83-125.3245      84-123.4002      85-125.8746
      86-123.5083      87-126.0145      88-123.8242      89-124.6121      90-125.6321
      91-126.2345      92-124.6217      93-124.7901      94-125.5851      95-125.4107
      96-125.0378      97-125.5100      98-125.3439      99-125.5277     100-124.5461
     101-124.9647     102-125.1709     103-125.1894     104-124.9521     105-125.6843
     106-125.2842     107-125.0515     108-124.8766     109-125.1444
 
 
 
 E-fermi :   1.7714     XC(G=0):  -6.9090     alpha+bet : -6.3285

 Fermi energy:         1.7714486493

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -139.2401      1.00000
      2    -139.1920      1.00000
      3    -139.1025      1.00000
      4    -138.7993      1.00000
      5    -138.7865      1.00000
      6    -138.1935      1.00000
      7    -138.0537      1.00000
      8    -137.9259      1.00000
      9    -112.6243      1.00000
     10    -106.9075      1.00000
     11    -106.6491      1.00000
     12    -106.3559      1.00000
     13    -106.2875      1.00000
     14    -106.1664      1.00000
     15    -105.9881      1.00000
     16    -105.9729      1.00000
     17    -105.9325      1.00000
     18    -105.6954      1.00000
     19    -105.5540      1.00000
     20    -105.4084      1.00000
     21    -105.4075      1.00000
     22    -105.2413      1.00000
     23    -105.2000      1.00000
     24     -93.4876      1.00000
     25     -93.4686      1.00000
     26     -93.4443      1.00000
     27     -93.4154      1.00000
     28     -93.4125      1.00000
     29     -93.3673      1.00000
     30     -93.3471      1.00000
     31     -93.3302      1.00000
     32     -93.2829      1.00000
     33     -93.0540      1.00000
     34     -93.0395      1.00000
     35     -93.0217      1.00000
     36     -93.0126      1.00000
     37     -92.9750      1.00000
     38     -92.9541      1.00000
     39     -92.4650      1.00000
     40     -92.3983      1.00000
     41     -92.3559      1.00000
     42     -92.3239      1.00000
     43     -92.2761      1.00000
     44     -92.2067      1.00000
     45     -92.1969      1.00000
     46     -92.1373      1.00000
     47     -92.0870      1.00000
     48     -68.5585      1.00000
     49     -68.5263      1.00000
     50     -68.4996      1.00000
     51     -66.6491      1.00000
     52     -66.6358      1.00000
     53     -66.6243      1.00000
     54     -66.3944      1.00000
     55     -66.3754      1.00000
     56     -66.3624      1.00000
     57     -66.1131      1.00000
     58     -66.0901      1.00000
     59     -66.0485      1.00000
     60     -66.0479      1.00000
     61     -66.0113      1.00000
     62     -65.9903      1.00000
     63     -65.9198      1.00000
     64     -65.8960      1.00000
     65     -65.8714      1.00000
     66     -65.7572      1.00000
     67     -65.7359      1.00000
     68     -65.7098      1.00000
     69     -65.7072      1.00000
     70     -65.6961      1.00000
     71     -65.6850      1.00000
     72     -65.6629      1.00000
     73     -65.6628      1.00000
     74     -65.6256      1.00000
     75     -65.4696      1.00000
     76     -65.4371      1.00000
     77     -65.3604      1.00000
     78     -65.3207      1.00000
     79     -65.2974      1.00000
     80     -65.2268      1.00000
     81     -65.1907      1.00000
     82     -65.1654      1.00000
     83     -65.1561      1.00000
     84     -65.1431      1.00000
     85     -65.0833      1.00000
     86     -65.0758      1.00000
     87     -65.0267      1.00000
     88     -64.9828      1.00000
     89     -64.9724      1.00000
     90     -64.9422      1.00000
     91     -64.9069      1.00000
     92     -64.8582      1.00000
     93     -25.4829      1.00000
     94     -25.3944      1.00000
     95     -25.2859      1.00000
     96     -24.6012      1.00000
     97     -24.5676      1.00000
     98     -24.5326      1.00000
     99     -24.4134      1.00000
    100     -24.3788      1.00000
    101     -24.3355      1.00000
    102     -24.2247      1.00000
    103     -24.1985      1.00000
    104     -24.1407      1.00000
    105     -23.8494      1.00000
    106     -23.6965      1.00000
    107     -23.2532      1.00000
    108     -22.9465      1.00000
    109     -22.9015      1.00000
    110     -22.8431      1.00000
    111     -22.7028      1.00000
    112     -22.6871      1.00000
    113     -22.6191      1.00000
    114     -22.4988      1.00000
    115     -22.4812      1.00000
    116     -22.4363      1.00000
    117     -22.3798      1.00000
    118     -22.3534      1.00000
    119     -22.2610      1.00000
    120     -22.2503      1.00000
    121     -22.1752      1.00000
    122     -22.1547      1.00000
    123     -22.1369      1.00000
    124     -22.1019      1.00000
    125     -22.0679      1.00000
    126     -22.0135      1.00000
    127     -22.0050      1.00000
    128     -21.9940      1.00000
    129     -21.9494      1.00000
    130     -21.9184      1.00000
    131     -21.9003      1.00000
    132     -21.8537      1.00000
    133     -21.8418      1.00000
    134     -21.8287      1.00000
    135     -21.8085      1.00000
    136     -21.7126      1.00000
    137     -21.6960      1.00000
    138     -21.6472      1.00000
    139     -21.6312      1.00000
    140     -21.5944      1.00000
    141     -21.5285      1.00000
    142     -21.5100      1.00000
    143     -21.4254      1.00000
    144     -21.4145      1.00000
    145     -21.4107      1.00000
    146     -21.3166      1.00000
    147     -21.2923      1.00000
    148     -21.2263      1.00000
    149     -21.1507      1.00000
    150     -20.9353      1.00000
    151     -20.6716      1.00000
    152     -20.6432      1.00000
    153     -20.5625      1.00000
    154     -20.5543      1.00000
    155     -20.4950      1.00000
    156     -20.4396      1.00000
    157     -20.2105      1.00000
    158     -20.1590      1.00000
    159     -20.1179      1.00000
    160     -19.8475      1.00000
    161     -19.7423      1.00000
    162     -18.6289      1.00000
    163     -18.5601      1.00000
    164     -18.4005      1.00000
    165     -13.8739      1.00000
    166     -13.5636      1.00000
    167     -13.4354      1.00000
    168     -12.6788      1.00000
    169     -12.5216      1.00000
    170     -12.4314      1.00000
    171     -12.2379      1.00000
    172     -11.7429      1.00000
    173     -11.6154      1.00000
    174     -11.5751      1.00000
    175     -11.5030      1.00000
    176     -11.3481      1.00000
    177     -11.2264      1.00000
    178     -10.9108      1.00000
    179     -10.8368      1.00000
    180     -10.6033      1.00000
    181     -10.4976      1.00000
    182     -10.4254      1.00000
    183     -10.2137      1.00000
    184     -10.0941      1.00000
    185     -10.0410      1.00000
    186     -10.0173      1.00000
    187      -9.9525      1.00000
    188      -9.8764      1.00000
    189      -9.8234      1.00000
    190      -9.7156      1.00000
    191      -9.6834      1.00000
    192      -9.6305      1.00000
    193      -9.5713      1.00000
    194      -9.5219      1.00000
    195      -9.4558      1.00000
    196      -9.4045      1.00000
    197      -9.2961      1.00000
    198      -9.2626      1.00000
    199      -9.1833      1.00000
    200      -9.1605      1.00000
    201      -9.0602      1.00000
    202      -9.0177      1.00000
    203      -8.9993      1.00000
    204      -8.9645      1.00000
    205      -8.8381      1.00000
    206      -8.7759      1.00000
    207      -8.7152      1.00000
    208      -8.6722      1.00000
    209      -8.6296      1.00000
    210      -8.6011      1.00000
    211      -8.5807      1.00000
    212      -8.5580      1.00000
    213      -8.5232      1.00000
    214      -8.5035      1.00000
    215      -8.4169      1.00000
    216      -8.3296      1.00000
    217      -8.2487      1.00000
    218      -8.2089      1.00000
    219      -8.0198      1.00000
    220      -7.8305      1.00000
    221      -7.7552      1.00000
    222      -7.6942      1.00000
    223      -7.5705      1.00000
    224      -7.4682      1.00000
    225      -7.4297      1.00000
    226      -7.3126      1.00000
    227      -7.2245      1.00000
    228      -7.1732      1.00000
    229      -7.1446      1.00000
    230      -7.0272      1.00000
    231      -6.9130      1.00000
    232      -6.8785      1.00000
    233      -6.8298      1.00000
    234      -6.7682      1.00000
    235      -6.7404      1.00000
    236      -6.6505      1.00000
    237      -6.5753      1.00000
    238      -6.5601      1.00000
    239      -6.5346      1.00000
    240      -6.5186      1.00000
    241      -6.5007      1.00000
    242      -6.4413      1.00000
    243      -6.4202      1.00000
    244      -6.3919      1.00000
    245      -6.3719      1.00000
    246      -6.3410      1.00000
    247      -6.3340      1.00000
    248      -6.2943      1.00000
    249      -6.2795      1.00000
    250      -6.2537      1.00000
    251      -6.2372      1.00000
    252      -6.2111      1.00000
    253      -6.1820      1.00000
    254      -6.1503      1.00000
    255      -6.1329      1.00000
    256      -6.0893      1.00000
    257      -6.0509      1.00000
    258      -6.0031      1.00000
    259      -5.9780      1.00000
    260      -5.9545      1.00000
    261      -5.9212      1.00000
    262      -5.9203      1.00000
    263      -5.8140      1.00000
    264      -5.7620      1.00000
    265      -5.7062      1.00000
    266      -5.6926      1.00000
    267      -5.6803      1.00000
    268      -5.6656      1.00000
    269      -5.6401      1.00000
    270      -5.6005      1.00000
    271      -5.5566      1.00000
    272      -5.5374      1.00000
    273      -5.4786      1.00000
    274      -5.4554      1.00000
    275      -5.3563      1.00000
    276      -5.3132      1.00000
    277      -5.2608      1.00000
    278      -5.2425      1.00000
    279      -5.1924      1.00000
    280      -5.1619      1.00000
    281      -5.1519      1.00000
    282      -5.1143      1.00000
    283      -5.0888      1.00000
    284      -5.0707      1.00000
    285      -5.0513      1.00000
    286      -5.0277      1.00000
    287      -4.9991      1.00000
    288      -4.9492      1.00000
    289      -4.9356      1.00000
    290      -4.9226      1.00000
    291      -4.8894      1.00000
    292      -4.8759      1.00000
    293      -4.8644      1.00000
    294      -4.8271      1.00000
    295      -4.7842      1.00000
    296      -4.7813      1.00000
    297      -4.7480      1.00000
    298      -4.7088      1.00000
    299      -4.7058      1.00000
    300      -4.6449      1.00000
    301      -4.6295      1.00000
    302      -4.5983      1.00000
    303      -4.5814      1.00000
    304      -4.5738      1.00000
    305      -4.5620      1.00000
    306      -4.5396      1.00000
    307      -4.4709      1.00000
    308      -4.4616      1.00000
    309      -4.4442      1.00000
    310      -4.4370      1.00000
    311      -4.4194      1.00000
    312      -4.3983      1.00000
    313      -4.3516      1.00000
    314      -4.3081      1.00000
    315      -4.2974      1.00000
    316      -4.2556      1.00000
    317      -4.2344      1.00000
    318      -4.2166      1.00000
    319      -4.1557      1.00000
    320      -4.1199      1.00000
    321      -4.1129      1.00000
    322      -4.0759      1.00000
    323      -4.0638      1.00000
    324      -4.0492      1.00000
    325      -4.0172      1.00000
    326      -3.9786      1.00000
    327      -3.9660      1.00000
    328      -3.9419      1.00000
    329      -3.9240      1.00000
    330      -3.9143      1.00000
    331      -3.9099      1.00000
    332      -3.8801      1.00000
    333      -3.8669      1.00000
    334      -3.8461      1.00000
    335      -3.8176      1.00000
    336      -3.7985      1.00000
    337      -3.7692      1.00000
    338      -3.7322      1.00000
    339      -3.7231      1.00000
    340      -3.6658      1.00000
    341      -3.6478      1.00000
    342      -3.6318      1.00000
    343      -3.6198      1.00000
    344      -3.6062      1.00000
    345      -3.5712      1.00000
    346      -3.5511      1.00000
    347      -3.5101      1.00000
    348      -3.4998      1.00000
    349      -3.4530      1.00000
    350      -3.4257      1.00000
    351      -3.4097      1.00000
    352      -3.3823      1.00000
    353      -3.3163      1.00000
    354      -3.2961      1.00000
    355      -3.2778      1.00000
    356      -3.2307      1.00000
    357      -3.2187      1.00000
    358      -3.1983      1.00000
    359      -3.1834      1.00000
    360      -3.1332      1.00000
    361      -3.1086      1.00000
    362      -3.0794      1.00000
    363      -3.0611      1.00000
    364      -3.0358      1.00000
    365      -3.0173      1.00000
    366      -2.9773      1.00000
    367      -2.9582      1.00000
    368      -2.9392      1.00000
    369      -2.8868      1.00000
    370      -2.8079      1.00000
    371      -2.7618      1.00000
    372      -2.7078      1.00000
    373      -2.5284      1.00000
    374      -2.4170      1.00000
    375      -2.2953      1.00000
    376      -2.2682      1.00000
    377      -2.1138      1.00000
    378      -2.0772      1.00000
    379      -2.0341      1.00000
    380      -1.8954      1.00000
    381       0.8463      1.00000
    382       0.8839      1.00000
    383       0.8883      1.00000
    384       0.9331      1.00000
    385       1.0652      1.00000
    386       2.7976      0.00000
    387       3.7157      0.00000
    388       4.3694      0.00000
    389       4.4862      0.00000
    390       4.8950      0.00000
    391       4.9858      0.00000
    392       5.0337      0.00000
    393       5.1000      0.00000
    394       5.1587      0.00000
    395       5.4492      0.00000
    396       5.5389      0.00000
    397       5.6326      0.00000
    398       5.7285      0.00000
    399       5.7818      0.00000
    400       5.8263      0.00000
    401       5.9001      0.00000
    402       5.9164      0.00000
    403       5.9777      0.00000
    404       6.0105      0.00000
    405       6.0319      0.00000
    406       6.0745      0.00000
    407       6.2163      0.00000
    408       6.2824      0.00000
    409       6.4902      0.00000
    410       6.5193      0.00000
    411       6.5388      0.00000
    412       6.5974      0.00000
    413       6.6730      0.00000
    414       6.7145      0.00000
    415       6.7542      0.00000
    416       6.7865      0.00000
    417       6.8401      0.00000
    418       6.8660      0.00000
    419       6.8860      0.00000
    420       6.9077      0.00000
    421       6.9261      0.00000
    422       6.9857      0.00000
    423       7.0031      0.00000
    424       7.0319      0.00000
    425       7.0560      0.00000
    426       7.1007      0.00000
    427       7.1242      0.00000
    428       7.1421      0.00000
    429       7.1828      0.00000
    430       7.1981      0.00000
    431       7.2239      0.00000
    432       7.2553      0.00000
    433       7.3026      0.00000
    434       7.3106      0.00000
    435       7.3325      0.00000
    436       7.3527      0.00000
    437       7.3593      0.00000
    438       7.3862      0.00000
    439       7.4533      0.00000
    440       7.4639      0.00000
    441       7.4840      0.00000
    442       7.4979      0.00000
    443       7.5249      0.00000
    444       7.5757      0.00000
    445       7.5980      0.00000
    446       7.6138      0.00000
    447       7.6433      0.00000
    448       7.6511      0.00000
    449       7.7232      0.00000
    450       7.7410      0.00000
    451       7.7756      0.00000
    452       7.7982      0.00000
    453       7.8112      0.00000
    454       7.8385      0.00000
    455       7.8669      0.00000
    456       7.9196      0.00000
    457       7.9296      0.00000
    458       7.9559      0.00000
    459       7.9901      0.00000
    460       8.0115      0.00000
    461       8.0362      0.00000
    462       8.0621      0.00000
    463       8.0678      0.00000
    464       8.0960      0.00000
    465       8.1116      0.00000
    466       8.1746      0.00000
    467       8.1992      0.00000
    468       8.2179      0.00000
    469       8.2478      0.00000
    470       8.2938      0.00000
    471       8.3021      0.00000
    472       8.3469      0.00000
    473       8.3695      0.00000
    474       8.3907      0.00000
    475       8.4192      0.00000
    476       8.4385      0.00000
    477       8.4977      0.00000
    478       8.5141      0.00000
    479       8.5462      0.00000
    480       8.5904      0.00000
    481       8.6205      0.00000
    482       8.6269      0.00000
    483       8.6697      0.00000
    484       8.7104      0.00000
    485       8.7247      0.00000
    486       8.7414      0.00000
    487       8.7680      0.00000
    488       8.8297      0.00000
    489       8.8487      0.00000
    490       8.9230      0.00000
    491       8.9270      0.00000
    492       8.9800      0.00000
    493       9.0039      0.00000
    494       9.0270      0.00000
    495       9.0501      0.00000
    496       9.0872      0.00000
    497       9.1110      0.00000
    498       9.1192      0.00000
    499       9.1529      0.00000
    500       9.1818      0.00000
    501       9.1943      0.00000
    502       9.2680      0.00000
    503       9.2771      0.00000
    504       9.3159      0.00000
    505       9.3702      0.00000
    506       9.3770      0.00000
    507       9.3966      0.00000
    508       9.4612      0.00000
    509       9.4663      0.00000
    510       9.5273      0.00000
    511       9.5599      0.00000
    512       9.6006      0.00000
    513       9.6444      0.00000
    514       9.6740      0.00000
    515       9.6798      0.00000
    516       9.7479      0.00000
    517       9.7998      0.00000
    518       9.8210      0.00000
    519       9.8681      0.00000
    520       9.9000      0.00000
 Fermi energy:         1.7714486493

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -139.2401      1.00000
      2    -139.1920      1.00000
      3    -139.1024      1.00000
      4    -138.8001      1.00000
      5    -138.7864      1.00000
      6    -138.1934      1.00000
      7    -138.0538      1.00000
      8    -137.9263      1.00000
      9    -112.6573      1.00000
     10    -106.9075      1.00000
     11    -106.6491      1.00000
     12    -106.3559      1.00000
     13    -106.2876      1.00000
     14    -106.1667      1.00000
     15    -105.9881      1.00000
     16    -105.9730      1.00000
     17    -105.9326      1.00000
     18    -105.6954      1.00000
     19    -105.5540      1.00000
     20    -105.4085      1.00000
     21    -105.4075      1.00000
     22    -105.2413      1.00000
     23    -105.2000      1.00000
     24     -93.4877      1.00000
     25     -93.4687      1.00000
     26     -93.4444      1.00000
     27     -93.4154      1.00000
     28     -93.4126      1.00000
     29     -93.3674      1.00000
     30     -93.3471      1.00000
     31     -93.3302      1.00000
     32     -93.2830      1.00000
     33     -93.0540      1.00000
     34     -93.0395      1.00000
     35     -93.0221      1.00000
     36     -93.0126      1.00000
     37     -92.9747      1.00000
     38     -92.9541      1.00000
     39     -92.4652      1.00000
     40     -92.3983      1.00000
     41     -92.3559      1.00000
     42     -92.3239      1.00000
     43     -92.2762      1.00000
     44     -92.2067      1.00000
     45     -92.1968      1.00000
     46     -92.1372      1.00000
     47     -92.0871      1.00000
     48     -68.6036      1.00000
     49     -68.5846      1.00000
     50     -68.5425      1.00000
     51     -66.6492      1.00000
     52     -66.6358      1.00000
     53     -66.6243      1.00000
     54     -66.3944      1.00000
     55     -66.3754      1.00000
     56     -66.3624      1.00000
     57     -66.1131      1.00000
     58     -66.0901      1.00000
     59     -66.0485      1.00000
     60     -66.0480      1.00000
     61     -66.0114      1.00000
     62     -65.9904      1.00000
     63     -65.9204      1.00000
     64     -65.8964      1.00000
     65     -65.8720      1.00000
     66     -65.7572      1.00000
     67     -65.7359      1.00000
     68     -65.7098      1.00000
     69     -65.7072      1.00000
     70     -65.6962      1.00000
     71     -65.6850      1.00000
     72     -65.6630      1.00000
     73     -65.6629      1.00000
     74     -65.6257      1.00000
     75     -65.4696      1.00000
     76     -65.4371      1.00000
     77     -65.3604      1.00000
     78     -65.3207      1.00000
     79     -65.2974      1.00000
     80     -65.2268      1.00000
     81     -65.1908      1.00000
     82     -65.1654      1.00000
     83     -65.1561      1.00000
     84     -65.1431      1.00000
     85     -65.0833      1.00000
     86     -65.0758      1.00000
     87     -65.0267      1.00000
     88     -64.9828      1.00000
     89     -64.9724      1.00000
     90     -64.9422      1.00000
     91     -64.9069      1.00000
     92     -64.8582      1.00000
     93     -25.4830      1.00000
     94     -25.3945      1.00000
     95     -25.2863      1.00000
     96     -24.6023      1.00000
     97     -24.5701      1.00000
     98     -24.5340      1.00000
     99     -24.4136      1.00000
    100     -24.3795      1.00000
    101     -24.3359      1.00000
    102     -24.2250      1.00000
    103     -24.1986      1.00000
    104     -24.1414      1.00000
    105     -23.8497      1.00000
    106     -23.6969      1.00000
    107     -23.2539      1.00000
    108     -22.9476      1.00000
    109     -22.9027      1.00000
    110     -22.8439      1.00000
    111     -22.7035      1.00000
    112     -22.6880      1.00000
    113     -22.6193      1.00000
    114     -22.4993      1.00000
    115     -22.4833      1.00000
    116     -22.4367      1.00000
    117     -22.3814      1.00000
    118     -22.3537      1.00000
    119     -22.2614      1.00000
    120     -22.2558      1.00000
    121     -22.1760      1.00000
    122     -22.1553      1.00000
    123     -22.1373      1.00000
    124     -22.1022      1.00000
    125     -22.0680      1.00000
    126     -22.0143      1.00000
    127     -22.0052      1.00000
    128     -21.9976      1.00000
    129     -21.9511      1.00000
    130     -21.9224      1.00000
    131     -21.9037      1.00000
    132     -21.8571      1.00000
    133     -21.8449      1.00000
    134     -21.8293      1.00000
    135     -21.8089      1.00000
    136     -21.7130      1.00000
    137     -21.6962      1.00000
    138     -21.6473      1.00000
    139     -21.6315      1.00000
    140     -21.5964      1.00000
    141     -21.5285      1.00000
    142     -21.5101      1.00000
    143     -21.4281      1.00000
    144     -21.4164      1.00000
    145     -21.4110      1.00000
    146     -21.3169      1.00000
    147     -21.2929      1.00000
    148     -21.2280      1.00000
    149     -21.1522      1.00000
    150     -20.9745      1.00000
    151     -20.6734      1.00000
    152     -20.6508      1.00000
    153     -20.5636      1.00000
    154     -20.5552      1.00000
    155     -20.5136      1.00000
    156     -20.4398      1.00000
    157     -20.2112      1.00000
    158     -20.1593      1.00000
    159     -20.1181      1.00000
    160     -19.8481      1.00000
    161     -19.7426      1.00000
    162     -18.6289      1.00000
    163     -18.5600      1.00000
    164     -18.4005      1.00000
    165     -13.8743      1.00000
    166     -13.5646      1.00000
    167     -13.4357      1.00000
    168     -12.6792      1.00000
    169     -12.5230      1.00000
    170     -12.4325      1.00000
    171     -12.2391      1.00000
    172     -11.7437      1.00000
    173     -11.6178      1.00000
    174     -11.5757      1.00000
    175     -11.5033      1.00000
    176     -11.3494      1.00000
    177     -11.2273      1.00000
    178     -10.9121      1.00000
    179     -10.8378      1.00000
    180     -10.6042      1.00000
    181     -10.4994      1.00000
    182     -10.4258      1.00000
    183     -10.2154      1.00000
    184     -10.0952      1.00000
    185     -10.0417      1.00000
    186     -10.0186      1.00000
    187      -9.9529      1.00000
    188      -9.8768      1.00000
    189      -9.8239      1.00000
    190      -9.7161      1.00000
    191      -9.6847      1.00000
    192      -9.6312      1.00000
    193      -9.5732      1.00000
    194      -9.5229      1.00000
    195      -9.4568      1.00000
    196      -9.4058      1.00000
    197      -9.2966      1.00000
    198      -9.2650      1.00000
    199      -9.1836      1.00000
    200      -9.1614      1.00000
    201      -9.0606      1.00000
    202      -9.0183      1.00000
    203      -8.9999      1.00000
    204      -8.9655      1.00000
    205      -8.8397      1.00000
    206      -8.7765      1.00000
    207      -8.7161      1.00000
    208      -8.6734      1.00000
    209      -8.6316      1.00000
    210      -8.6018      1.00000
    211      -8.5814      1.00000
    212      -8.5594      1.00000
    213      -8.5247      1.00000
    214      -8.5050      1.00000
    215      -8.4178      1.00000
    216      -8.3311      1.00000
    217      -8.2493      1.00000
    218      -8.2096      1.00000
    219      -8.0216      1.00000
    220      -7.8311      1.00000
    221      -7.7572      1.00000
    222      -7.6958      1.00000
    223      -7.5769      1.00000
    224      -7.4715      1.00000
    225      -7.4302      1.00000
    226      -7.3133      1.00000
    227      -7.2259      1.00000
    228      -7.1767      1.00000
    229      -7.1635      1.00000
    230      -7.0309      1.00000
    231      -6.9142      1.00000
    232      -6.8798      1.00000
    233      -6.8309      1.00000
    234      -6.7704      1.00000
    235      -6.7420      1.00000
    236      -6.6528      1.00000
    237      -6.5758      1.00000
    238      -6.5608      1.00000
    239      -6.5357      1.00000
    240      -6.5194      1.00000
    241      -6.5018      1.00000
    242      -6.4426      1.00000
    243      -6.4209      1.00000
    244      -6.3926      1.00000
    245      -6.3746      1.00000
    246      -6.3430      1.00000
    247      -6.3349      1.00000
    248      -6.2952      1.00000
    249      -6.2802      1.00000
    250      -6.2562      1.00000
    251      -6.2378      1.00000
    252      -6.2120      1.00000
    253      -6.1828      1.00000
    254      -6.1522      1.00000
    255      -6.1349      1.00000
    256      -6.0908      1.00000
    257      -6.0542      1.00000
    258      -6.0051      1.00000
    259      -5.9809      1.00000
    260      -5.9563      1.00000
    261      -5.9251      1.00000
    262      -5.9217      1.00000
    263      -5.8166      1.00000
    264      -5.7626      1.00000
    265      -5.7161      1.00000
    266      -5.6933      1.00000
    267      -5.6848      1.00000
    268      -5.6722      1.00000
    269      -5.6618      1.00000
    270      -5.6039      1.00000
    271      -5.5571      1.00000
    272      -5.5382      1.00000
    273      -5.4798      1.00000
    274      -5.4584      1.00000
    275      -5.3583      1.00000
    276      -5.3139      1.00000
    277      -5.2639      1.00000
    278      -5.2428      1.00000
    279      -5.1939      1.00000
    280      -5.1637      1.00000
    281      -5.1535      1.00000
    282      -5.1197      1.00000
    283      -5.0902      1.00000
    284      -5.0716      1.00000
    285      -5.0578      1.00000
    286      -5.0298      1.00000
    287      -5.0096      1.00000
    288      -4.9502      1.00000
    289      -4.9403      1.00000
    290      -4.9246      1.00000
    291      -4.8900      1.00000
    292      -4.8794      1.00000
    293      -4.8681      1.00000
    294      -4.8308      1.00000
    295      -4.7884      1.00000
    296      -4.7838      1.00000
    297      -4.7507      1.00000
    298      -4.7131      1.00000
    299      -4.7092      1.00000
    300      -4.6491      1.00000
    301      -4.6366      1.00000
    302      -4.6247      1.00000
    303      -4.5919      1.00000
    304      -4.5819      1.00000
    305      -4.5624      1.00000
    306      -4.5421      1.00000
    307      -4.4731      1.00000
    308      -4.4632      1.00000
    309      -4.4457      1.00000
    310      -4.4379      1.00000
    311      -4.4225      1.00000
    312      -4.3988      1.00000
    313      -4.3522      1.00000
    314      -4.3094      1.00000
    315      -4.2984      1.00000
    316      -4.2564      1.00000
    317      -4.2368      1.00000
    318      -4.2215      1.00000
    319      -4.1577      1.00000
    320      -4.1225      1.00000
    321      -4.1205      1.00000
    322      -4.0795      1.00000
    323      -4.0660      1.00000
    324      -4.0510      1.00000
    325      -4.0200      1.00000
    326      -3.9796      1.00000
    327      -3.9684      1.00000
    328      -3.9435      1.00000
    329      -3.9258      1.00000
    330      -3.9152      1.00000
    331      -3.9118      1.00000
    332      -3.8822      1.00000
    333      -3.8686      1.00000
    334      -3.8490      1.00000
    335      -3.8190      1.00000
    336      -3.7992      1.00000
    337      -3.7727      1.00000
    338      -3.7334      1.00000
    339      -3.7240      1.00000
    340      -3.6671      1.00000
    341      -3.6486      1.00000
    342      -3.6358      1.00000
    343      -3.6206      1.00000
    344      -3.6076      1.00000
    345      -3.5748      1.00000
    346      -3.5558      1.00000
    347      -3.5145      1.00000
    348      -3.5021      1.00000
    349      -3.4573      1.00000
    350      -3.4277      1.00000
    351      -3.4105      1.00000
    352      -3.3841      1.00000
    353      -3.3184      1.00000
    354      -3.2968      1.00000
    355      -3.2810      1.00000
    356      -3.2334      1.00000
    357      -3.2200      1.00000
    358      -3.1997      1.00000
    359      -3.1844      1.00000
    360      -3.1360      1.00000
    361      -3.1098      1.00000
    362      -3.0872      1.00000
    363      -3.0625      1.00000
    364      -3.0378      1.00000
    365      -3.0179      1.00000
    366      -2.9777      1.00000
    367      -2.9608      1.00000
    368      -2.9428      1.00000
    369      -2.8907      1.00000
    370      -2.8086      1.00000
    371      -2.7628      1.00000
    372      -2.7091      1.00000
    373      -2.5294      1.00000
    374      -2.4175      1.00000
    375      -2.2954      1.00000
    376      -2.2684      1.00000
    377      -2.1138      1.00000
    378      -2.0773      1.00000
    379      -2.0342      1.00000
    380      -1.8954      1.00000
    381       0.6701      1.00000
    382       0.6934      1.00000
    383       0.7158      1.00000
    384       0.7424      1.00000
    385       0.7562      1.00000
    386       1.4832      1.00000
    387       3.6218      0.00000
    388       4.3477      0.00000
    389       4.4496      0.00000
    390       4.7347      0.00000
    391       4.9056      0.00000
    392       5.0021      0.00000
    393       5.0432      0.00000
    394       5.0937      0.00000
    395       5.4132      0.00000
    396       5.4507      0.00000
    397       5.4809      0.00000
    398       5.5670      0.00000
    399       5.7442      0.00000
    400       5.7755      0.00000
    401       5.8792      0.00000
    402       5.9079      0.00000
    403       5.9644      0.00000
    404       6.0072      0.00000
    405       6.0254      0.00000
    406       6.0646      0.00000
    407       6.2058      0.00000
    408       6.2340      0.00000
    409       6.4156      0.00000
    410       6.4242      0.00000
    411       6.4926      0.00000
    412       6.5720      0.00000
    413       6.5944      0.00000
    414       6.6642      0.00000
    415       6.7279      0.00000
    416       6.7822      0.00000
    417       6.8126      0.00000
    418       6.8574      0.00000
    419       6.8605      0.00000
    420       6.8951      0.00000
    421       6.9096      0.00000
    422       6.9667      0.00000
    423       6.9866      0.00000
    424       7.0181      0.00000
    425       7.0402      0.00000
    426       7.0845      0.00000
    427       7.1047      0.00000
    428       7.1343      0.00000
    429       7.1676      0.00000
    430       7.1859      0.00000
    431       7.2049      0.00000
    432       7.2366      0.00000
    433       7.2803      0.00000
    434       7.2909      0.00000
    435       7.3202      0.00000
    436       7.3390      0.00000
    437       7.3507      0.00000
    438       7.3759      0.00000
    439       7.4376      0.00000
    440       7.4501      0.00000
    441       7.4692      0.00000
    442       7.4895      0.00000
    443       7.5101      0.00000
    444       7.5438      0.00000
    445       7.5858      0.00000
    446       7.6062      0.00000
    447       7.6212      0.00000
    448       7.6408      0.00000
    449       7.7110      0.00000
    450       7.7260      0.00000
    451       7.7636      0.00000
    452       7.7786      0.00000
    453       7.8021      0.00000
    454       7.8272      0.00000
    455       7.8601      0.00000
    456       7.8806      0.00000
    457       7.9242      0.00000
    458       7.9352      0.00000
    459       7.9802      0.00000
    460       7.9870      0.00000
    461       8.0110      0.00000
    462       8.0318      0.00000
    463       8.0529      0.00000
    464       8.0821      0.00000
    465       8.0899      0.00000
    466       8.1629      0.00000
    467       8.1919      0.00000
    468       8.2084      0.00000
    469       8.2337      0.00000
    470       8.2776      0.00000
    471       8.2892      0.00000
    472       8.3118      0.00000
    473       8.3444      0.00000
    474       8.3806      0.00000
    475       8.4009      0.00000
    476       8.4312      0.00000
    477       8.4840      0.00000
    478       8.5062      0.00000
    479       8.5285      0.00000
    480       8.5838      0.00000
    481       8.6009      0.00000
    482       8.6177      0.00000
    483       8.6522      0.00000
    484       8.6774      0.00000
    485       8.7198      0.00000
    486       8.7298      0.00000
    487       8.7554      0.00000
    488       8.8216      0.00000
    489       8.8396      0.00000
    490       8.9083      0.00000
    491       8.9153      0.00000
    492       8.9608      0.00000
    493       8.9906      0.00000
    494       9.0102      0.00000
    495       9.0366      0.00000
    496       9.0756      0.00000
    497       9.0880      0.00000
    498       9.1121      0.00000
    499       9.1433      0.00000
    500       9.1756      0.00000
    501       9.1875      0.00000
    502       9.2558      0.00000
    503       9.2728      0.00000
    504       9.2977      0.00000
    505       9.3574      0.00000
    506       9.3696      0.00000
    507       9.3799      0.00000
    508       9.4563      0.00000
    509       9.4597      0.00000
    510       9.5202      0.00000
    511       9.5477      0.00000
    512       9.5933      0.00000
    513       9.6384      0.00000
    514       9.6633      0.00000
    515       9.6704      0.00000
    516       9.7273      0.00000
    517       9.7963      0.00000
    518       9.8054      0.00000
    519       9.8616      0.00000
    520       9.8924      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
-79.977  15.774 -16.165  -0.006   0.017   0.030  -0.005   0.015
 15.774   3.761  -6.486   0.001  -0.003  -0.005   0.000  -0.002
-16.165  -6.486  15.926   0.003   0.015  -0.017   0.002   0.011
 -0.006   0.001   0.003 -72.330   0.002   0.007 -63.086   0.004
  0.017  -0.003   0.015   0.002 -72.319   0.010   0.004 -63.071
  0.030  -0.005  -0.017   0.007   0.010 -72.325   0.004   0.001
 -0.005   0.000   0.002 -63.086   0.004   0.004 -55.072   0.005
  0.015  -0.002   0.011   0.004 -63.071   0.001   0.005 -55.054
  0.026  -0.003  -0.010   0.004   0.001 -63.072   0.002  -0.005
 -0.001   0.002  -0.007   9.151  -0.018   0.025   5.515  -0.020
  0.011   0.000  -0.004  -0.018   9.094   0.077  -0.020   5.452
  0.010  -0.006   0.025   0.025   0.077   9.051   0.027   0.084
  0.006  -0.013   0.014   0.041  -0.003  -0.003   0.038  -0.002
  0.003   0.010  -0.011   0.003  -0.004  -0.003   0.002  -0.004
  0.005   0.002  -0.005   0.006   0.003  -0.025   0.006   0.002
  0.006  -0.040   0.046  -0.003   0.030   0.015  -0.002   0.028
  0.005   0.027  -0.032   0.011   0.006   0.033   0.011   0.006
 -0.024   0.006   0.025  -0.025   0.001   0.004  -0.021   0.001
  0.012  -0.004  -0.018  -0.005   0.003   0.001  -0.004   0.003
 -0.001  -0.001  -0.002  -0.003  -0.005   0.016  -0.003  -0.004
 -0.063   0.018   0.077   0.001  -0.021  -0.010   0.001  -0.018
  0.035  -0.011  -0.050  -0.005  -0.003  -0.023  -0.004  -0.002
  0.040   0.016  -0.008  -0.009  -0.001   0.002  -0.012  -0.001
 -0.026  -0.012   0.007   0.013   0.002  -0.001   0.013   0.002
 -0.004  -0.003   0.002  -0.002   0.014   0.004  -0.003   0.014
  0.117   0.050  -0.029  -0.001  -0.010   0.016  -0.001  -0.012
 -0.075  -0.035   0.019  -0.003   0.001  -0.008  -0.004   0.001
  0.002   0.001  -0.002   0.015   0.004  -0.010   0.012   0.003
 -0.001  -0.001  -0.001  -0.016  -0.009   0.010  -0.012  -0.007
  0.001   0.000  -0.002   0.006   0.007  -0.000   0.005   0.006
 -0.002  -0.001  -0.001  -0.005  -0.002   0.018  -0.004  -0.001
 -0.002  -0.001  -0.000  -0.000  -0.025   0.005  -0.000  -0.019
  0.003   0.002   0.001  -0.001   0.021  -0.028  -0.001   0.016
 -0.002  -0.001   0.001   0.004  -0.005   0.021   0.003  -0.004
 -0.005  -0.002  -0.002  -0.020  -0.010   0.017  -0.025  -0.010
  0.003  -0.000   0.001   0.017   0.016  -0.023   0.024   0.018
 -0.003  -0.001  -0.001  -0.010  -0.013   0.004  -0.011  -0.014
  0.003   0.000   0.001   0.008   0.005  -0.029   0.009   0.005
  0.004   0.001   0.001   0.004   0.036  -0.017   0.003   0.044
 -0.007  -0.001  -0.002  -0.002  -0.041   0.050  -0.001  -0.045
  0.004   0.001   0.001   0.001   0.013  -0.038  -0.003   0.013
 pseudopotential strength for first ion, spin component:           2
-80.018  15.792 -16.149  -0.008   0.010   0.042  -0.007   0.008
 15.792   3.735  -6.569   0.002   0.002  -0.011   0.002   0.002
-16.149  -6.569  15.470  -0.003  -0.003   0.017  -0.002  -0.000
 -0.008   0.002  -0.003 -72.396   0.014  -0.004 -63.133   0.012
  0.010   0.002  -0.003   0.014 -72.335  -0.019   0.012 -63.082
  0.042  -0.011   0.017  -0.004  -0.019 -72.326  -0.003  -0.016
 -0.007   0.002  -0.002 -63.133   0.012  -0.003 -55.108   0.010
  0.008   0.002  -0.000   0.012 -63.082  -0.016   0.010 -55.065
  0.037  -0.011   0.007  -0.003  -0.016 -63.073  -0.003  -0.013
 -0.008  -0.001   0.004   9.111   0.007  -0.003   5.461   0.005
 -0.010  -0.008   0.027   0.007   9.146  -0.011   0.005   5.490
  0.048   0.008  -0.043  -0.003  -0.011   9.147  -0.001  -0.005
 -0.005   0.001  -0.012   0.041  -0.001  -0.007   0.036  -0.001
  0.015  -0.003   0.011   0.003  -0.006  -0.001   0.003  -0.005
  0.016  -0.004   0.007   0.005   0.005  -0.023   0.005   0.005
 -0.022   0.004  -0.038  -0.001   0.039   0.005  -0.001   0.032
  0.039  -0.007   0.030   0.009   0.001   0.038   0.008   0.002
 -0.001  -0.003   0.018  -0.031  -0.002   0.010  -0.030  -0.001
 -0.010   0.004  -0.012  -0.002   0.008  -0.002   0.000   0.006
 -0.016   0.003   0.001  -0.003  -0.004   0.017  -0.003  -0.002
  0.005  -0.012   0.049  -0.002  -0.039   0.009  -0.001  -0.035
 -0.025   0.011  -0.036  -0.002   0.005  -0.037  -0.003   0.003
  0.003   0.008  -0.005   0.024   0.004  -0.012   0.020   0.004
  0.006  -0.006   0.005  -0.003  -0.009   0.004  -0.003  -0.008
  0.015  -0.000   0.002   0.000  -0.002  -0.011  -0.000  -0.002
  0.005   0.024  -0.015   0.004   0.041  -0.025   0.004   0.038
  0.014  -0.017   0.014  -0.003  -0.011   0.037  -0.004  -0.011
  0.003   0.000  -0.009   0.004  -0.001   0.001   0.003  -0.001
 -0.002  -0.000   0.007  -0.003   0.001  -0.000  -0.001   0.001
  0.001   0.000  -0.004   0.001   0.000   0.001   0.001   0.000
 -0.003  -0.000   0.009  -0.001   0.001   0.001  -0.001   0.001
 -0.003  -0.000   0.010   0.001  -0.001  -0.002   0.001   0.000
  0.005   0.000  -0.017  -0.002   0.001   0.001  -0.002  -0.000
 -0.003  -0.000   0.009   0.002   0.001   0.001   0.001   0.001
 -0.005  -0.005   0.001  -0.021   0.006  -0.005  -0.019   0.005
  0.003   0.003  -0.000   0.013  -0.005   0.003   0.013  -0.004
 -0.003  -0.002   0.001  -0.010  -0.004  -0.004  -0.009  -0.004
  0.004   0.005  -0.001   0.004  -0.013  -0.001   0.004  -0.011
  0.005   0.005  -0.002  -0.004   0.006   0.010  -0.004   0.007
 -0.008  -0.008   0.001   0.012  -0.001  -0.007   0.011  -0.003
  0.005   0.004  -0.000  -0.007  -0.008  -0.008  -0.006  -0.007
 total augmentation occupancy for first ion, spin component:           1
  2.002   0.007   0.005  -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
  0.007   1.060  -0.001   0.012   0.050  -0.138  -0.013  -0.054   0.147   0.001   0.002  -0.005   0.056  -0.047  -0.009   0.183
  0.005  -0.001   0.000  -0.000  -0.001   0.001   0.000   0.001  -0.001  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000   0.012  -0.000   2.004   0.040  -0.067  -0.025  -0.042   0.071   0.002   0.001  -0.002   0.040  -0.006   0.020  -0.021
  0.000   0.050  -0.001   0.040   2.121  -0.178  -0.042  -0.149   0.189   0.001   0.005  -0.004  -0.019   0.015  -0.007  -0.042
  0.001  -0.138   0.001  -0.067  -0.178   2.270   0.071   0.189  -0.308  -0.002  -0.004   0.009   0.032  -0.018  -0.028   0.095
  0.000  -0.013   0.000  -0.025  -0.042   0.071   0.052   0.045  -0.076  -0.001  -0.001   0.002  -0.044   0.006  -0.022   0.022
 -0.000  -0.054   0.001  -0.042  -0.149   0.189   0.045   0.184  -0.200  -0.001  -0.005   0.005   0.021  -0.017   0.007   0.045
 -0.001   0.147  -0.001   0.071   0.189  -0.308  -0.076  -0.200   0.355   0.002   0.005  -0.009  -0.035   0.020   0.030  -0.104
 -0.000   0.001  -0.000   0.002   0.001  -0.002  -0.001  -0.001   0.002   0.000   0.000  -0.000   0.002  -0.001   0.001  -0.001
 -0.000   0.002  -0.000   0.001   0.005  -0.004  -0.001  -0.005   0.005   0.000   0.000  -0.000  -0.001   0.000  -0.001  -0.001
  0.000  -0.005   0.000  -0.002  -0.004   0.009   0.002   0.005  -0.009  -0.000  -0.000   0.000   0.001  -0.001  -0.001   0.003
  0.000   0.056   0.000   0.040  -0.019   0.032  -0.044   0.021  -0.035   0.002  -0.001   0.001   1.995   0.004  -0.001  -0.014
 -0.000  -0.047   0.000  -0.006   0.015  -0.018   0.006  -0.017   0.020  -0.001   0.000  -0.001   0.004   2.001   0.003   0.009
  0.000  -0.009   0.000   0.020  -0.007  -0.028  -0.022   0.007   0.030   0.001  -0.001  -0.001  -0.001   0.003   2.003   0.001
  0.000   0.183  -0.000  -0.021  -0.042   0.095   0.022   0.045  -0.104  -0.001  -0.001   0.003  -0.014   0.009   0.001   1.966
 -0.000  -0.128   0.000   0.046   0.042  -0.029  -0.050  -0.045   0.032   0.002   0.001  -0.000   0.006  -0.008  -0.006   0.028
  0.000  -0.003  -0.000   0.004   0.004  -0.008  -0.005  -0.005   0.009   0.000   0.000  -0.000  -0.006   0.000   0.001   0.000
 -0.000   0.001   0.000  -0.002  -0.004   0.004   0.002   0.005  -0.005  -0.000  -0.000   0.000   0.000  -0.008  -0.002   0.000
  0.000  -0.002   0.000   0.000  -0.001  -0.001  -0.000   0.001   0.001   0.000  -0.000  -0.000   0.001  -0.002  -0.008   0.001
  0.000  -0.008  -0.000   0.004   0.017  -0.021  -0.005  -0.019   0.023   0.000   0.000  -0.001   0.000   0.000   0.001  -0.009
 -0.000   0.004   0.000  -0.003  -0.009   0.015   0.003   0.010  -0.017  -0.000  -0.000   0.000   0.001   0.001   0.002   0.000
  0.000  -0.000  -0.000   0.001   0.001  -0.001  -0.001  -0.001   0.001   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000  -0.000  -0.001   0.001   0.000   0.001  -0.001  -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  -0.001   0.000
  0.000  -0.001  -0.000   0.001   0.003  -0.003  -0.001  -0.003   0.003   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.001
 -0.000   0.001   0.000  -0.000  -0.001   0.002   0.000   0.001  -0.002  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000
 -0.001  -0.001   0.000  -0.004  -0.003   0.005   0.002   0.002  -0.004  -0.000  -0.000   0.000  -0.005  -0.001   0.001   0.000
  0.000  -0.000  -0.000   0.004   0.005  -0.005  -0.002  -0.004   0.004   0.000   0.000  -0.000   0.000  -0.004   0.000  -0.001
 -0.000  -0.001   0.000  -0.001  -0.002   0.000   0.000   0.001  -0.001  -0.000  -0.000   0.000   0.003   0.002   0.001   0.000
  0.000   0.000  -0.000   0.001   0.004  -0.008  -0.001  -0.003   0.006   0.000   0.000  -0.000  -0.000  -0.000   0.001   0.003
  0.001   0.000  -0.000   0.001   0.008  -0.004  -0.001  -0.005   0.004   0.000   0.000  -0.000  -0.001   0.001  -0.004  -0.000
 -0.001  -0.000   0.000  -0.001  -0.008   0.012   0.002   0.006  -0.009  -0.000  -0.000   0.000  -0.000  -0.001   0.000  -0.002
  0.001   0.001  -0.000  -0.001   0.003  -0.006  -0.000  -0.002   0.005   0.000   0.000  -0.000  -0.002  -0.001  -0.002  -0.001
 -0.000   0.000   0.000  -0.001  -0.000   0.001   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   0.001   0.001  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.001   0.000  -0.000
 -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -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   0.002  -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  -0.001   0.002   0.000   0.000  -0.001  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.001
  0.000  -0.000  -0.000  -0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -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   0.001
 -0.000  -0.800   0.001  -0.052  -0.143   0.293   0.057   0.156  -0.319  -0.002  -0.004   0.009   0.057  -0.047  -0.022   0.184
  0.000   0.001  -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  -0.001
 -0.000  -0.052   0.000  -0.008  -0.009   0.018   0.007   0.011  -0.021  -0.000  -0.000   0.000   0.047  -0.022   0.002   0.008
 -0.000  -0.143   0.000  -0.009  -0.030   0.049   0.011   0.036  -0.058  -0.000  -0.001   0.001   0.008  -0.016  -0.020   0.076
  0.000   0.293  -0.000   0.018   0.049  -0.098  -0.021  -0.058   0.113   0.000   0.001  -0.002  -0.023   0.009  -0.016  -0.062
  0.000   0.057  -0.000   0.007   0.011  -0.021  -0.005  -0.014   0.025   0.000   0.000  -0.001  -0.051   0.024  -0.002  -0.008
  0.000   0.156  -0.000   0.011   0.036  -0.058  -0.014  -0.043   0.070   0.000   0.001  -0.002  -0.009   0.017   0.022  -0.083
 -0.000  -0.319   0.001  -0.021  -0.058   0.113   0.025   0.070  -0.130  -0.001  -0.002   0.004   0.025  -0.010   0.018   0.068
 -0.000  -0.002   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.001  -0.000  -0.000   0.000   0.002  -0.001   0.000   0.000
 -0.000  -0.004   0.000  -0.000  -0.001   0.001   0.000   0.001  -0.002  -0.000  -0.000   0.000   0.000  -0.001  -0.001   0.003
  0.000   0.009  -0.000   0.000   0.001  -0.002  -0.001  -0.002   0.004   0.000   0.000  -0.000  -0.001   0.000  -0.001  -0.002
  0.000   0.057  -0.000   0.047   0.008  -0.023  -0.051  -0.009   0.025   0.002   0.000  -0.001   0.003   0.003   0.001  -0.010
 -0.000  -0.047   0.000  -0.022  -0.016   0.009   0.024   0.017  -0.010  -0.001  -0.001   0.000   0.003   0.003  -0.001   0.009
 -0.000  -0.022   0.000   0.002  -0.020  -0.016  -0.002   0.022   0.018   0.000  -0.001  -0.001   0.001  -0.001   0.004   0.004
  0.001   0.184  -0.001   0.008   0.076  -0.062  -0.008  -0.083   0.068   0.000   0.003  -0.002  -0.010   0.009   0.004  -0.029
 -0.000  -0.132   0.001  -0.003  -0.021   0.068   0.003   0.023  -0.074  -0.000  -0.001   0.003   0.008  -0.007  -0.003   0.025
  0.000  -0.004   0.000  -0.001  -0.001   0.001   0.001   0.001  -0.001  -0.000  -0.000   0.000  -0.009   0.002  -0.001   0.001
 -0.000   0.003  -0.000   0.000   0.001  -0.001  -0.000  -0.001   0.001   0.000   0.000  -0.000   0.002  -0.007  -0.000  -0.000
 -0.000   0.002  -0.000   0.000   0.001  -0.000  -0.000  -0.001   0.001   0.000   0.000  -0.000  -0.001  -0.000  -0.009   0.001
  0.001  -0.011   0.000  -0.001  -0.002   0.003   0.001   0.002  -0.003  -0.000  -0.000   0.000   0.001  -0.000   0.001  -0.007
 -0.000   0.008  -0.000   0.000   0.001  -0.003  -0.000  -0.001   0.003   0.000   0.000  -0.000  -0.001   0.002   0.002  -0.001
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.001   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  -0.001  -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
 -0.001  -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   0.001
  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  -0.001
  0.000   0.002  -0.000  -0.003   0.000   0.000  -0.000  -0.001   0.001  -0.000   0.000  -0.000  -0.004   0.000  -0.000  -0.001
 -0.000  -0.002   0.000   0.003   0.000  -0.000   0.000   0.001  -0.001  -0.000  -0.000   0.000   0.002  -0.003  -0.000   0.001
  0.000   0.001  -0.000  -0.001  -0.001  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.001   0.002   0.001  -0.000
 -0.000  -0.003   0.000   0.000  -0.001  -0.001   0.000   0.001  -0.001  -0.000  -0.000   0.000   0.000  -0.001   0.002   0.003
 -0.000  -0.003   0.000  -0.001   0.003   0.001   0.000   0.001  -0.001  -0.000  -0.000   0.000   0.000  -0.000  -0.004   0.003
  0.001   0.004  -0.000   0.001  -0.001   0.001  -0.000  -0.001   0.002   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.005
 -0.000  -0.002   0.000  -0.001  -0.000  -0.002   0.000   0.001  -0.001  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.001
  0.000   0.000  -0.000  -0.001   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.001   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   0.001   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


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


    FORLOC:  cpu time      0.0054: real time      0.0055
    FORNL :  cpu time      0.2775: real time      0.2782
    STRESS:  cpu time      2.7973: real time      2.8039
    FORCOR:  cpu time      0.3766: real time      0.3774
    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  1030.09474  1030.09474  1030.09474
  Ewald    -861.01471   -47.86323 -7350.51803 -1125.14306 -1692.61722 -3167.18680
  Hartree 22042.73520 22874.73900 16609.89296 -1045.22052 -1596.76820 -2924.96548
  E(xc)   -4579.29258 -4579.81257 -4579.59451     0.51754     0.05312     0.27911
  Local  -36609.05633-38247.44606-24674.57192  2159.05821  3290.18452  6087.75293
  n-local   430.49850   435.17335   419.60276    -3.80735    -0.40596    -2.97685
  augment  3757.00072  3755.73397  3755.20272     2.63818    -0.24416     1.21485
  Kinetic 14789.46316 14779.87847 14788.47522    12.04750    -0.14197     5.15727
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.42869     0.49767    -1.41605     0.09048     0.06011    -0.72498
  in kB       0.30908     0.35882    -1.02097     0.06524     0.04334    -0.52271
  external pressure =       -0.12 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2222.16
      direct lattice vectors                 reciprocal lattice vectors
    13.882934563  0.035865215  0.096026110     0.071928920  0.041430054 -0.000732964
    -6.911668238 11.999574038 -0.007952378    -0.000212737  0.083213542 -0.000323499
     0.105752622  0.052053788 13.320251595    -0.000518665 -0.000248991  0.075078748

  length of vectors
    13.883312984 13.847779539 13.320773092     0.083010578  0.083214443  0.075080952


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.103E+04 0.259E+03 -.253E+03   0.104E+04 -.260E+03 0.251E+03   -.716E+01 0.106E+01 0.215E+01
   -.229E+01 -.122E+03 -.340E+03   0.130E+02 0.123E+03 0.339E+03   -.107E+02 -.808E+00 0.652E+00
   -.124E+03 -.321E+03 -.175E+03   0.128E+03 0.328E+03 0.177E+03   -.468E+01 -.756E+01 -.218E+01
   -.121E+01 -.144E+03 -.382E+03   -.599E+01 0.137E+03 0.383E+03   0.726E+01 0.618E+01 -.987E+00
   -.335E+03 0.164E+02 -.256E+03   0.323E+03 -.164E+02 0.253E+03   0.112E+02 0.952E-01 0.271E+01
   0.248E+03 0.259E+01 0.303E+03   -.257E+03 -.236E+01 -.306E+03   0.917E+01 -.255E+00 0.248E+01
   0.207E+03 -.981E+02 0.318E+03   -.216E+03 0.985E+02 -.319E+03   0.865E+01 -.497E+00 0.868E+00
   0.280E+03 0.165E+03 0.411E+03   -.275E+03 -.155E+03 -.408E+03   -.538E+01 -.967E+01 -.343E+01
   0.448E+02 0.254E+03 0.302E+03   -.408E+02 -.244E+03 -.301E+03   -.407E+01 -.994E+01 -.953E+00
   -.122E+03 -.198E+03 -.187E+03   0.116E+03 0.206E+03 0.188E+03   0.611E+01 -.876E+01 -.139E+01
   0.309E+03 0.569E+02 -.244E+03   -.306E+03 -.575E+02 0.247E+03   -.322E+01 0.636E+00 -.305E+01
   -.106E+03 -.346E+03 0.227E+03   0.110E+03 0.342E+03 -.232E+03   -.386E+01 0.413E+01 0.463E+01
   0.240E+03 0.157E+02 -.108E+03   -.239E+03 -.216E+02 0.110E+03   -.110E+01 0.588E+01 -.203E+01
   0.825E+02 -.182E+03 0.164E+03   -.941E+02 0.183E+03 -.168E+03   0.116E+02 -.516E+00 0.385E+01
   -.161E+03 -.245E+03 0.238E+03   0.171E+03 0.240E+03 -.245E+03   -.973E+01 0.459E+01 0.675E+01
   0.173E+03 -.110E+03 0.264E+03   -.183E+03 0.115E+03 -.269E+03   0.981E+01 -.441E+01 0.516E+01
   0.173E+03 -.403E+02 0.281E+03   -.173E+03 0.448E+02 -.283E+03   -.555E-01 -.448E+01 0.190E+01
   0.177E+03 -.714E+02 -.128E+03   -.181E+03 0.662E+02 0.132E+03   0.397E+01 0.517E+01 -.413E+01
   -.128E+03 0.223E+03 -.199E+03   0.127E+03 -.219E+03 0.199E+03   0.790E+00 -.373E+01 0.495E+00
   -.146E+02 -.195E+03 -.278E+03   0.168E+02 0.205E+03 0.283E+03   -.218E+01 -.997E+01 -.559E+01
   0.108E+03 0.198E+03 0.146E+03   -.107E+03 -.198E+03 -.147E+03   -.122E+01 0.522E+00 0.447E+00
   -.468E+02 0.859E+02 -.385E+02   0.451E+02 -.842E+02 0.381E+02   0.169E+01 -.177E+01 0.420E+00
   -.220E+02 -.229E+03 -.205E+03   0.222E+02 0.239E+03 0.210E+03   -.315E+00 -.105E+02 -.538E+01
   0.152E+02 0.123E+03 0.105E+03   -.162E+02 -.117E+03 -.102E+03   0.111E+01 -.660E+01 -.350E+01
   -.993E+02 0.833E+01 -.928E+02   0.976E+02 -.497E+01 0.896E+02   0.151E+01 -.346E+01 0.342E+01
   -.864E+01 -.271E+02 0.352E+02   0.728E+01 0.284E+02 -.338E+02   0.142E+01 -.158E+01 -.117E+01
   -.201E+01 0.136E+03 0.969E+02   -.127E+01 -.135E+03 -.955E+02   0.311E+01 -.119E+01 -.136E+01
   -.370E+02 0.766E+02 0.818E+02   0.387E+02 -.712E+02 -.791E+02   -.171E+01 -.551E+01 -.309E+01
   -.978E+02 -.594E+01 -.117E+03   0.928E+02 0.903E+01 0.113E+03   0.514E+01 -.305E+01 0.326E+01
   -.122E+03 0.525E+02 -.856E+02   0.116E+03 -.485E+02 0.818E+02   0.516E+01 -.360E+01 0.522E+01
   0.115E+03 0.533E+00 0.779E+02   -.115E+03 -.916E+00 -.775E+02   0.300E+00 0.646E+00 -.139E+00
   -.151E+03 -.230E+02 0.676E+02   0.151E+03 0.198E+02 -.653E+02   -.146E+00 0.340E+01 -.228E+01
   0.112E+03 0.106E+03 -.102E+03   -.112E+03 -.108E+03 0.993E+02   0.589E+00 0.203E+01 0.201E+01
   0.506E+02 -.649E+02 -.110E+03   -.512E+02 0.657E+02 0.111E+03   0.147E+01 -.829E+00 -.655E+00
   0.353E+02 0.827E+02 -.719E+02   -.316E+02 -.821E+02 0.707E+02   -.373E+01 -.859E+00 0.102E+01
   -.138E+03 -.640E+02 0.972E+02   0.138E+03 0.583E+02 -.945E+02   -.607E+00 0.654E+01 -.169E+01
   0.109E+03 0.109E+03 0.178E+02   -.106E+03 -.110E+03 -.195E+02   -.315E+01 0.216E+01 0.210E+01
   -.120E+03 0.119E+03 -.310E+03   0.137E+03 -.102E+03 0.336E+03   -.165E+02 -.171E+02 -.263E+02
   0.121E+02 0.217E+03 -.383E+03   -.395E+01 -.212E+03 0.413E+03   -.817E+01 -.495E+01 -.307E+02
   0.163E+03 -.217E+03 -.339E+03   -.174E+03 0.231E+03 0.351E+03   0.107E+02 -.138E+02 -.121E+02
   -.116E+03 0.719E+01 0.326E+03   0.113E+03 0.201E+02 -.351E+03   0.347E+01 -.274E+02 0.242E+02
   0.218E+03 -.252E+03 0.377E+03   -.227E+03 0.272E+03 -.391E+03   0.889E+01 -.197E+02 0.145E+02
   0.576E+02 -.242E+03 -.267E+03   -.703E+02 0.259E+03 0.278E+03   0.128E+02 -.170E+02 -.118E+02
   -.165E+03 -.186E+02 0.284E+03   0.161E+03 0.449E+02 -.307E+03   0.360E+01 -.265E+02 0.237E+02
   -.878E+02 -.187E+03 -.210E+03   0.646E+02 0.203E+03 0.223E+03   0.235E+02 -.161E+02 -.136E+02
   0.151E+03 -.110E+03 0.159E+03   -.176E+03 0.101E+03 -.167E+03   0.250E+02 0.927E+01 0.798E+01
   0.125E+03 -.195E+03 0.337E+03   -.132E+03 0.214E+03 -.350E+03   0.745E+01 -.182E+02 0.137E+02
   -.343E+02 0.129E+03 -.222E+03   0.434E+02 -.119E+03 0.252E+03   -.928E+01 -.102E+02 -.300E+02
   -.138E+03 0.359E+02 0.311E+03   0.139E+03 -.144E+02 -.336E+03   -.392E+00 -.217E+02 0.252E+02
   0.483E+02 0.102E+03 -.322E+03   -.689E+02 -.863E+02 0.346E+03   0.208E+02 -.154E+02 -.247E+02
   -.159E+03 0.116E+03 0.341E+03   0.147E+03 -.119E+03 -.370E+03   0.128E+02 0.290E+01 0.297E+02
   0.213E+02 0.106E+03 -.301E+03   -.404E+02 -.893E+02 0.328E+03   0.195E+02 -.170E+02 -.272E+02
   0.139E+03 0.180E+03 0.292E+03   -.120E+03 -.185E+03 -.319E+03   -.191E+02 0.487E+01 0.270E+02
   0.176E+03 0.413E+02 -.281E+03   -.175E+03 -.631E+02 0.300E+03   -.110E+01 0.220E+02 -.187E+02
   -.187E+03 0.599E+02 0.347E+03   0.174E+03 -.616E+02 -.377E+03   0.138E+02 0.171E+01 0.297E+02
   -.207E+03 -.407E+03 0.759E+02   0.216E+03 0.427E+03 -.812E+02   -.975E+01 -.202E+02 0.534E+01
   0.520E+02 -.324E+03 0.204E+02   -.381E+02 0.343E+03 -.434E+02   -.139E+02 -.189E+02 0.230E+02
   0.372E+03 0.321E+02 -.107E+03   -.399E+03 -.122E+02 0.110E+03   0.273E+02 -.200E+02 -.224E+01
   -.178E+03 0.290E+03 0.329E+02   0.197E+03 -.323E+03 -.364E+02   -.198E+02 0.328E+02 0.344E+01
   -.119E+03 -.504E+03 0.776E+02   0.121E+03 0.528E+03 -.822E+02   -.221E+01 -.246E+02 0.467E+01
   0.449E+03 -.107E+03 -.436E+02   -.471E+03 0.120E+03 0.502E+02   0.226E+02 -.128E+02 -.661E+01
   -.202E+03 0.199E+03 -.154E+02   0.222E+03 -.231E+03 0.124E+02   -.204E+02 0.317E+02 0.300E+01
   0.446E+03 -.162E+03 -.789E+01   -.469E+03 0.173E+03 0.116E+02   0.240E+02 -.108E+02 -.372E+01
   -.186E+03 0.346E+03 -.436E+02   0.184E+03 -.380E+03 0.378E+02   0.119E+01 0.346E+02 0.581E+01
   0.213E+03 -.390E+03 0.221E+02   -.224E+03 0.409E+03 -.226E+02   0.105E+02 -.190E+02 0.560E+00
   -.227E+03 0.367E+02 -.291E+03   0.248E+03 -.439E+02 0.300E+03   -.213E+02 0.718E+01 -.882E+01
   0.274E+03 -.242E+03 -.415E+01   -.272E+03 0.273E+03 0.154E+02   -.202E+01 -.312E+02 -.114E+02
   0.189E+03 -.383E+03 -.416E+02   -.200E+03 0.402E+03 0.425E+02   0.116E+02 -.192E+02 -.902E+00
   -.319E+03 -.895E+02 -.884E+02   0.351E+03 0.976E+02 0.108E+03   -.318E+02 -.819E+01 -.198E+02
   -.415E+03 0.711E+02 -.193E+03   0.443E+03 -.571E+02 0.203E+03   -.288E+02 -.140E+02 -.982E+01
   0.210E+03 0.374E+03 0.282E+03   -.238E+03 -.391E+03 -.292E+03   0.282E+02 0.177E+02 0.968E+01
   0.204E+03 0.304E+03 0.996E+02   -.236E+03 -.316E+03 -.104E+03   0.328E+02 0.117E+02 0.406E+01
   0.819E+02 0.386E+03 0.155E+03   -.107E+03 -.407E+03 -.160E+03   0.252E+02 0.214E+02 0.493E+01
   -.406E+02 -.862E+02 -.362E+03   0.183E+02 0.894E+02 0.389E+03   0.218E+02 -.315E+01 -.266E+02
   -.114E+03 -.963E+02 -.515E+03   0.126E+03 0.999E+02 0.541E+03   -.112E+02 -.360E+01 -.264E+02
   0.209E+03 0.623E+02 -.357E+03   -.208E+03 -.854E+02 0.384E+03   -.107E+01 0.232E+02 -.270E+02
   0.206E+03 0.259E+03 0.320E+03   -.194E+03 -.278E+03 -.339E+03   -.131E+02 0.188E+02 0.196E+02
   -.175E+03 -.156E+03 0.316E+03   0.196E+03 0.145E+03 -.342E+03   -.210E+02 0.114E+02 0.263E+02
   0.219E+03 0.125E+03 -.168E+03   -.220E+03 -.150E+03 0.195E+03   0.110E+01 0.249E+02 -.271E+02
   0.526E+02 0.136E+03 0.267E+03   -.309E+02 -.146E+03 -.286E+03   -.218E+02 0.104E+02 0.190E+02
   0.121E+03 0.973E+01 -.320E+03   -.118E+03 -.315E+02 0.346E+03   -.260E+01 0.219E+02 -.261E+02
   -.586E+02 0.944E+02 0.218E+03   0.533E+02 -.714E+02 -.240E+03   0.527E+01 -.230E+02 0.223E+02
   -.148E+03 -.134E+03 0.345E+03   0.169E+03 0.119E+03 -.374E+03   -.209E+02 0.140E+02 0.282E+02
   -.145E+03 -.108E+03 -.449E+03   0.154E+03 0.106E+03 0.474E+03   -.911E+01 0.213E+01 -.247E+02
   0.149E+03 0.274E+03 0.305E+03   -.138E+03 -.292E+03 -.324E+03   -.109E+02 0.174E+02 0.192E+02
   0.133E+03 0.702E+02 0.511E+03   -.137E+03 -.794E+02 -.536E+03   0.406E+01 0.916E+01 0.258E+02
   -.206E+03 -.135E+03 -.382E+03   0.212E+03 0.116E+03 0.405E+03   -.637E+01 0.189E+02 -.232E+02
   0.127E+03 0.355E+02 0.496E+03   -.133E+03 -.427E+02 -.523E+03   0.516E+01 0.719E+01 0.262E+02
   0.622E+02 -.819E+02 0.351E+03   -.766E+02 0.664E+02 -.379E+03   0.143E+02 0.153E+02 0.276E+02
   -.979E+02 0.132E+03 -.264E+03   0.117E+03 -.117E+03 0.281E+03   -.196E+02 -.153E+02 -.162E+02
   -.327E+03 -.116E+02 -.305E+03   0.337E+03 -.747E+01 0.328E+03   -.992E+01 0.190E+02 -.236E+02
   0.420E+02 -.400E+02 0.515E+02   -.370E+02 0.314E+02 -.282E+02   -.501E+01 0.864E+01 -.235E+02
   0.192E+02 0.145E+02 0.463E+01   -.133E+02 -.237E+02 -.774E+01   -.587E+01 0.924E+01 0.336E+01
   0.200E+03 0.230E+03 0.449E+02   -.212E+03 -.239E+03 -.189E+02   0.116E+02 0.982E+01 -.260E+02
   -.248E+03 -.123E+03 -.680E+02   0.257E+03 0.127E+03 0.412E+02   -.987E+01 -.463E+01 0.269E+02
   0.169E+03 0.210E+03 0.106E+03   -.178E+03 -.214E+03 -.806E+02   0.863E+01 0.425E+01 -.257E+02
   0.142E+03 0.165E+03 0.564E+02   -.154E+03 -.174E+03 -.320E+02   0.122E+02 0.915E+01 -.242E+02
   -.259E+03 -.180E+01 0.194E+02   0.280E+03 0.453E+01 0.314E+00   -.216E+02 -.273E+01 -.200E+02
   -.248E+03 -.563E+02 -.242E+02   0.255E+03 0.611E+02 -.498E+01   -.679E+01 -.485E+01 0.283E+02
   -.230E+01 -.431E+02 0.377E+02   0.751E+01 0.333E+02 -.368E+02   -.523E+01 0.990E+01 -.121E+01
   0.146E+03 0.582E+02 -.671E+02   -.139E+03 -.593E+02 0.408E+02   -.772E+01 0.110E+01 0.267E+02
   -.275E+02 0.171E+03 0.328E+02   0.384E+02 -.182E+03 -.318E+02   -.108E+02 0.119E+02 -.741E+00
   0.191E+03 0.501E+02 0.206E+01   -.188E+03 -.510E+02 -.274E+02   -.283E+01 0.956E+00 0.252E+02
   0.104E+03 0.111E+02 -.577E+02   -.102E+03 -.118E+02 0.331E+02   -.239E+01 0.683E+00 0.249E+02
   -.145E+03 0.265E+03 -.652E+02   0.153E+03 -.288E+03 0.439E+02   -.876E+01 0.230E+02 0.212E+02
   -.230E+03 0.299E+03 0.160E+02   0.241E+03 -.316E+03 -.162E+02   -.113E+02 0.165E+02 -.934E-01
   -.138E+03 -.118E+03 0.324E+02   0.136E+03 0.114E+03 -.578E+01   0.158E+01 0.426E+01 -.268E+02
   -.361E+02 -.134E+03 -.143E+03   0.365E+02 0.140E+03 0.122E+03   -.502E+00 -.547E+01 0.213E+02
   -.127E+03 -.130E+03 0.797E+02   0.126E+03 0.126E+03 -.517E+02   0.169E+01 0.373E+01 -.290E+02
 -----------------------------------------------------------------------------------------------
   -.921E+01 0.186E+02 -.258E+01   -.298E-12 0.206E-11 0.166E-11   0.913E+01 -.187E+02 0.240E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.20574      3.76118      9.70145        -0.043321     -0.017845      0.234995
     -1.49556     10.50059     10.47780         0.019264      0.016048     -0.155465
      5.38950      6.65649      6.02956         0.082878      0.009835      0.132144
      1.75484      5.46946     10.35227         0.065032     -0.078608     -0.157557
      8.55413      1.56598      6.12123        -0.100263      0.051800      0.186992
     -1.41711     10.72875      7.31243        -0.003230     -0.033380     -0.130379
      5.38631      6.60975      2.85222        -0.053145     -0.065667      0.179174
      1.52509      5.52762      7.21018         0.014741      0.132644     -0.162284
      8.52187      1.40727      3.01248        -0.067754     -0.136640      0.089846
     -1.45049      2.69145      1.57881         0.062453     -0.064054     -0.010625
     -1.40613      5.41609     10.48358         0.008685      0.009274     -0.041407
      3.03092      8.23830      7.15679         0.018524     -0.020209     -0.061219
      5.41275      1.56320      6.24277        -0.032424     -0.017036      0.094138
     10.88362      0.19401     11.80000        -0.078993     -0.006048     -0.086694
     10.01639      4.17347      2.80908         0.002975      0.004791      0.023986
     -2.94195      8.12674      7.14896        -0.070240     -0.017227     -0.040065
      4.05986      3.92447      2.75972        -0.017414     -0.019695      0.024537
      5.28996      9.39321      1.66955         0.010077     -0.001595     -0.003034
     -3.67674     11.91893      1.52547        -0.009405      0.013577      0.019011
      1.49889     10.80344     10.65953         0.008463     -0.025688     -0.028178
      8.52550      9.29512     11.85571        -0.008980      0.010332     -0.009310
      1.72675      2.75495     11.72162        -0.002083     -0.034494     -0.033005
      8.42366      6.72321      6.23592        -0.057868     -0.026062      0.082521
     -1.50741      5.35988      7.27886         0.142271      0.049146     -0.106969
      8.46965      9.31492      1.63466        -0.210736      0.056073      0.088322
     -3.75812     12.00251     11.70348         0.004608     -0.190081      0.278185
      5.48679      1.20889      3.01599        -0.317331      0.202004      0.106436
      5.39912      9.43513     11.78644         0.102619      0.131349     -0.274339
      3.15902      8.16417     10.39719        -0.081270      0.176046      0.006277
     10.11763      4.12951      6.06045        -0.468746      0.562449      1.175612
     -1.29049      2.64638     11.67411         0.175280      0.230033      0.278618
      1.58113     10.90250      7.39635        -0.104232      0.006456      0.127025
     -3.02832      7.95905     10.39759         0.039499     -0.022824     -0.377334
      1.58041      2.56133      1.64175         0.748269      0.073728     -0.258079
     10.85641      0.11908      1.73490         0.081168     -0.170031     -0.243683
      8.38311      6.71621      2.95804        -0.547279      0.569647      1.155842
      3.79624      4.11306      5.98780        -0.076673      0.348752      0.228201
     11.66394      1.25693      2.32332         0.054268      0.078596      0.051278
     -2.24861      9.14568     11.05076         0.042046      0.045607      0.048499
      0.24937      5.80805     10.72590        -0.056556     -0.011473      0.127993
     -1.96508      6.66572      6.70721         0.021753     -0.032057     -0.024157
      1.82281      7.02712      6.80923         0.002472     -0.036600     -0.027560
      7.08142      2.02338      6.46768         0.039055     -0.019192     -0.016006
      4.92072     10.76511     11.26144         0.062632     -0.115366      0.023965
      7.02604      9.67854      1.92824         0.157478     -0.039323     -0.029109
     -4.81568     10.90326     11.55838         0.052530      0.050336     -0.017694
      8.85745      2.88664      2.58363         0.048722      0.113437     -0.010010
      4.56092      5.30598      6.59196        -0.095094     -0.146321     -0.028500
      5.04309      2.52169      2.37139         0.071283     -0.150425      0.041406
      2.27307      9.21026     11.01978         0.091442     -0.124508     -0.025349
      0.17607     10.80883      6.76884         0.045137      0.021414     -0.012337
      9.25770      5.19252      6.71197         0.416845     -0.539053     -0.264779
      0.11991      2.59153     11.06637        -0.018042      0.017518     -0.000424
      2.17158      1.19082      2.01560        -0.075802      0.064851      0.007757
      6.98823      6.67538      2.32197         0.105938     -0.021544     -0.072063
     11.52245      4.07030      2.08456        -0.061277      0.053418      0.054536
     -2.56272     11.71421     10.77555         0.086785     -0.035531     -0.069296
     -1.92243      3.99631     11.32730        -0.024652     -0.052507      0.000298
     -2.28644      4.17071      6.56544        -0.003363     -0.046425     -0.060862
      4.49769      7.92672      6.35652        -0.020966      0.050730      0.012762
      4.88754      0.17001      7.07468        -0.009996      0.015955      0.023960
      4.60926      8.26787     11.04091         0.011946     -0.007584     -0.004156
      4.74552      8.00405      2.46836        -0.017105      0.041705     -0.021041
      4.73165      0.03189      2.40695         0.032543     -0.024998     -0.004141
     -4.52698      7.98601      6.62708         0.045496      0.064236      0.015952
      2.43245      4.18843     11.04640        -0.014897      0.003689     -0.048931
      2.43425      3.67297      2.24263        -0.184734     -0.136356     -0.109326
      9.30291      0.08407     11.26385         0.094360      0.064903      0.052709
      8.95252      8.16527      2.60783         0.004344     -0.063516     -0.016850
      9.06836      0.30349      7.04365         0.020631      0.046021     -0.037463
      2.29302      4.37263      6.31866         0.104589     -0.056931     -0.020159
     -4.49612      8.13959     10.76516        -0.024512     -0.011505      0.041782
      9.37195      0.26678      2.18991        -0.106330      0.050879      0.046383
      0.18947      2.66135      2.19775        -0.614208      0.033884      0.163313
     -0.12771     10.69440     11.22083        -0.049928     -0.001469      0.015078
     -2.49243      6.67961     11.00533         0.020349     -0.002133      0.047654
     -0.03973      5.08335      6.89188        -0.158998      0.015425      0.005164
      2.46422      9.85503      6.76033         0.060272     -0.055604     -0.022779
      4.25334      2.83444      6.63919         0.062303     -0.175763      0.100194
      6.84802      9.17600     11.42329        -0.093071      0.016386      0.033041
      4.43735     10.78223      2.26227        -0.039783      0.087614      0.004536
      2.60450      1.32409     11.25336        -0.097114      0.153760     -0.083990
      9.27096      5.71269      2.31891         0.491331     -0.589144     -0.307569
      6.79816      6.62134      6.74323        -0.060082      0.024735      0.002639
      6.97461      0.98039      2.66828         0.300839     -0.027620     -0.066144
     -2.08781      9.50150      6.58030        -0.000536      0.014154     -0.007609
      2.71567      6.75389     10.80254        -0.031933     -0.058958      0.004625
      4.73623      5.35441      2.14008         0.028074      0.027386     -0.032610
     11.75780      1.56706     11.17692        -0.129777     -0.175411     -0.101951
     -4.47105     10.40581      1.86276         0.032698      0.043836      0.010781
      9.66933      2.72617      6.51534         0.004739     -0.083151     -0.031681
     -1.19039      2.47725     13.18347         0.001513      0.012158     -0.171997
     -1.32908     10.40226      8.89556        -0.023624      0.007272      0.250688
     -1.71349      5.17638      8.75487         0.030353      0.000086      0.110402
      3.31570      8.28067      8.90848        -0.013954     -0.037038      0.069551
      5.29038      1.24279      4.51377         0.047634      0.000291     -0.159494
      5.14894      9.25820     13.26141        -0.016089     -0.023629      0.209625
     -3.24298     12.04354     13.13990        -0.047872      0.004677     -0.184643
     10.21847      4.24361      4.59090         0.053172      0.013108     -0.950496
      5.50692      6.40565      4.44296         0.001825     -0.000952     -0.290285
     -2.82093      7.99070      8.90579        -0.013602     -0.000700      0.336359
      1.86871      5.25895      8.74461         0.030810     -0.004416      0.297158
      3.94776      4.03624      4.49995         0.015704     -0.011450     -0.210892
     10.90057      0.11369      0.22251         0.006571      0.022688      0.203972
      8.63543      8.79693      0.21686         0.005896     -0.030240     -0.063104
      8.77991      1.14102      4.59083         0.004554      0.008048     -0.260364
      1.51435     10.77277      8.89005         0.023485      0.001536     -0.110605
      1.59788      2.71551      0.12279        -0.021816     -0.020535      0.129226
      8.35968      6.62326      4.46119         0.055878     -0.007711     -0.899095
 -----------------------------------------------------------------------------------
    total drift:                               -0.080810     -0.102319     -0.182954


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1006.15157131 eV

  energy  without entropy=    -1006.15157131  energy(sigma->0) =    -1006.15157131
 
 d Force =-0.3193394E-01[-0.939E-01, 0.300E-01]  d Energy =-0.3080508E-01-0.113E-02
 d Force = 0.1258097E+02[ 0.123E+02, 0.129E+02]  d Ewald  = 0.1419141E+02-0.161E+01


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


    POTLOK:  cpu time      2.2054: real time      2.2106


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


 stress matrix after NEB project (eV)
      0.42869      0.09045     -0.72498
      0.09048      0.49767      0.06269
     -0.72381      0.06011     -1.41605
  FORCES: max atom, RMS     1.399993    0.314108
  FORCE total and by dimension    3.279388    1.175612
  Stress total and by dimension    1.873516    1.416047
 Steepest descent step on ions:
 trial-energy change:    0.030805  1 .order    0.031634   -0.030300    0.093569
  (g-gl).g = 0.303E-01      g.g   = 0.303E-01  gl.gl    = 0.000E+00
 g(Force)  = 0.300E-01   g(Stress)= 0.303E-03 ortho     = 0.000E+00
 gamma     =   0.00000
 trial     =   1.00000
 opt step  =   0.25219  (harmonic =   0.24462) maximal distance =0.00263487
 next E    = -1006.186210   (d E  =  -0.00383)


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


    WAVPRE:  cpu time      0.0186: real time      0.0188
    FEWALD:  cpu time      0.0017: real time      0.0017
    GENKIN:  cpu time      0.0020: real time      0.0020

 real space projection operators:
  total allocation   :      43058.22 KBytes
  max/ min on nodes  :       1520.88        919.34

    ORTHCH:  cpu time      0.1609: real time      0.1612
    POTLOK:  cpu time      2.2527: real time      2.2580
    EDDIAG:  cpu time      0.4608: real time      0.4619
     LOOP+:  cpu time    394.8708: real time    395.9612


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




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


    TRIAL :  cpu time      2.3841: real time      2.3897
    CORREC:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      2.3916: real time      2.3973

 eigenvalue-minimisations  :  2770
 total energy-change (2. order) :-0.4222513E-02  (-0.6505630E+00)
 number of electron     771.0000103 magnetization      -1.0000000
 augmentation part      164.2079126 magnetization       0.0066569

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.95946699
  Ewald energy   TEWEN  =     -8248.49354805
  -Hartree energ DENC   =    -61534.28185080
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.15940620
  PAW double counting   =     84665.76795790   -92099.34285798
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21607.20120967
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.15579381 eV

  energy without entropy =    -1006.15579381  energy(sigma->0) =    -1006.15579381


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




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


    TRIAL :  cpu time      3.1254: real time      3.1327
    CORREC:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      3.1266: real time      3.1340

 eigenvalue-minimisations  :  3770
 total energy-change (2. order) :-0.3458466E-01  (-0.3458463E-01)
 number of electron     771.0000103 magnetization      -1.0000000
 augmentation part      164.2079126 magnetization       0.0066569

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.95946699
  Ewald energy   TEWEN  =     -8248.49354805
  -Hartree energ DENC   =    -61534.28185080
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.15940620
  PAW double counting   =     84665.76795790   -92099.34285798
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21607.23579433
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.19037846 eV

  energy without entropy =    -1006.19037846  energy(sigma->0) =    -1006.19037846


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




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


    TRIAL :  cpu time      3.1930: real time      3.2005
    CORREC:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      3.1941: real time      3.2017

 eigenvalue-minimisations  :  3790
 total energy-change (2. order) :-0.1463296E-02  (-0.1463296E-02)
 number of electron     771.0000103 magnetization      -1.0000000
 augmentation part      164.2079126 magnetization       0.0066569

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.95946699
  Ewald energy   TEWEN  =     -8248.49354805
  -Hartree energ DENC   =    -61534.28185080
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.15940620
  PAW double counting   =     84665.76795790   -92099.34285798
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21607.23725762
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.19184176 eV

  energy without entropy =    -1006.19184176  energy(sigma->0) =    -1006.19184176


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




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


    TRIAL :  cpu time      3.1508: real time      3.1583
    CORREC:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      3.1516: real time      3.1596

 eigenvalue-minimisations  :  3850
 total energy-change (2. order) :-0.1230662E-03  (-0.1230664E-03)
 number of electron     771.0000103 magnetization      -1.0000000
 augmentation part      164.2079126 magnetization       0.0066569

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.95946699
  Ewald energy   TEWEN  =     -8248.49354805
  -Hartree energ DENC   =    -61534.28185080
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.15940620
  PAW double counting   =     84665.76795790   -92099.34285798
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21607.23738069
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.19196483 eV

  energy without entropy =    -1006.19196483  energy(sigma->0) =    -1006.19196483


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




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


    TRIAL :  cpu time      3.0392: real time      3.0463
    CORREC:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.1584: real time      0.1587
    --------------------------------------------
      LOOP:  cpu time      3.1986: real time      3.2065

 eigenvalue-minimisations  :  3710
 total energy-change (2. order) :-0.1519511E-04  (-0.1519477E-04)
 number of electron     771.0000102 magnetization      -1.0000000
 augmentation part      164.2033822 magnetization       0.0079296

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.95946699
  Ewald energy   TEWEN  =     -8248.49354805
  -Hartree energ DENC   =    -61534.28185080
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.15940620
  PAW double counting   =     84665.76795790   -92099.34285798
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21607.23739588
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.19198002 eV

  energy without entropy =    -1006.19198002  energy(sigma->0) =    -1006.19198002


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




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


    POTLOK:  cpu time      0.4894: real time      0.4906
    SETDIJ:  cpu time      1.7504: real time      1.7546
    TRIAL :  cpu time      1.7511: real time      1.7556
    CORREC:  cpu time      3.1123: real time      3.1199
    CHARGE:  cpu time      0.1467: real time      0.1470
    --------------------------------------------
      LOOP:  cpu time      7.2511: real time      7.2689

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1366630E-01  (-0.6656923E-03)
 number of electron     771.0000102 magnetization      -1.0000000
 augmentation part      164.1970325 magnetization       0.0082275

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.95946699
  Ewald energy   TEWEN  =     -8248.49354805
  -Hartree energ DENC   =    -61538.67053136
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.50684508
  PAW double counting   =     84664.93069694   -92098.26054895
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.42753597
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.17831372 eV

  energy without entropy =    -1006.17831372  energy(sigma->0) =    -1006.17831372


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




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


    POTLOK:  cpu time      0.4786: real time      0.4797
    SETDIJ:  cpu time      1.7822: real time      1.7864
    TRIAL :  cpu time      1.7887: real time      1.7932
    CORREC:  cpu time      3.0984: real time      3.1060
    CHARGE:  cpu time      0.1379: real time      0.1383
    --------------------------------------------
      LOOP:  cpu time      7.2872: real time      7.3051

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6748587E-03  (-0.4206014E-02)
 number of electron     771.0000102 magnetization      -1.0000000
 augmentation part      164.1967593 magnetization       0.0091514

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.95946699
  Ewald energy   TEWEN  =     -8248.49354805
  -Hartree energ DENC   =    -61537.29895251
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.44311969
  PAW double counting   =     84664.10048251   -92096.87015295
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.29624585
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.17898858 eV

  energy without entropy =    -1006.17898858  energy(sigma->0) =    -1006.17898858


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




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


    POTLOK:  cpu time      0.4086: real time      0.4096
    SETDIJ:  cpu time      1.8024: real time      1.8066
    TRIAL :  cpu time      1.6893: real time      1.6936
    CORREC:  cpu time      3.0648: real time      3.0723
    CHARGE:  cpu time      0.1371: real time      0.1374
    --------------------------------------------
      LOOP:  cpu time      7.1034: real time      7.1208

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4298774E-02  (-0.5567479E-03)
 number of electron     771.0000102 magnetization      -1.0000000
 augmentation part      164.1961134 magnetization       0.0084007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.95946699
  Ewald energy   TEWEN  =     -8248.49354805
  -Hartree energ DENC   =    -61535.93689860
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.29352424
  PAW double counting   =     84669.90108556   -92103.20305794
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.98070115
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.18328735 eV

  energy without entropy =    -1006.18328735  energy(sigma->0) =    -1006.18328735


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




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


    POTLOK:  cpu time      0.4159: real time      0.4169
    SETDIJ:  cpu time      1.8272: real time      1.8314
    TRIAL :  cpu time      1.7196: real time      1.7239
    CORREC:  cpu time      3.0330: real time      3.0404
    CHARGE:  cpu time      0.1371: real time      0.1374
    --------------------------------------------
      LOOP:  cpu time      7.1334: real time      7.1512

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5564590E-03  (-0.4803277E-03)
 number of electron     771.0000102 magnetization      -1.0000000
 augmentation part      164.1915730 magnetization       0.0073986

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.95946699
  Ewald energy   TEWEN  =     -8248.49354805
  -Hartree energ DENC   =    -61536.07542895
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.29048214
  PAW double counting   =     84670.64999439   -92104.04288498
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.74876696
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.18384381 eV

  energy without entropy =    -1006.18384381  energy(sigma->0) =    -1006.18384381


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




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


    POTLOK:  cpu time      0.4082: real time      0.4092
    SETDIJ:  cpu time      1.8030: real time      1.8073
    TRIAL :  cpu time      1.9612: real time      1.9661
    CORREC:  cpu time      3.0705: real time      3.0780
    CHARGE:  cpu time      0.1478: real time      0.1481
    --------------------------------------------
      LOOP:  cpu time      7.3917: real time      7.4100

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4884570E-03  (-0.5486236E-03)
 number of electron     771.0000102 magnetization      -1.0000000
 augmentation part      164.1928966 magnetization       0.0072360

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.95946699
  Ewald energy   TEWEN  =     -8248.49354805
  -Hartree energ DENC   =    -61535.82883060
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.27908402
  PAW double counting   =     84670.31992343   -92103.46552004
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.23174961
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.18433227 eV

  energy without entropy =    -1006.18433227  energy(sigma->0) =    -1006.18433227


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




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


    POTLOK:  cpu time      0.4548: real time      0.4559
    SETDIJ:  cpu time      1.8321: real time      1.8364
    TRIAL :  cpu time      1.7184: real time      1.7227
    CORREC:  cpu time      3.1440: real time      3.1517
    CHARGE:  cpu time      0.1385: real time      0.1388
    --------------------------------------------
      LOOP:  cpu time      7.2890: real time      7.3069

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5457430E-03  (-0.2754491E-03)
 number of electron     771.0000102 magnetization      -1.0000000
 augmentation part      164.1922599 magnetization       0.0078190

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.95946699
  Ewald energy   TEWEN  =     -8248.49354805
  -Hartree energ DENC   =    -61536.66493072
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.31532291
  PAW double counting   =     84670.50422309   -92103.88591557
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.19633826
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.18487801 eV

  energy without entropy =    -1006.18487801  energy(sigma->0) =    -1006.18487801


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




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


    POTLOK:  cpu time      0.4096: real time      0.4106
    SETDIJ:  cpu time      1.8120: real time      1.8163
    TRIAL :  cpu time      1.6809: real time      1.6852
    CORREC:  cpu time      3.0544: real time      3.0619
    CHARGE:  cpu time      0.1532: real time      0.1535
    --------------------------------------------
      LOOP:  cpu time      7.1114: real time      7.1289

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2993625E-03  (-0.4905503E-03)
 number of electron     771.0000102 magnetization      -1.0000000
 augmentation part      164.2017915 magnetization       0.0094494

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.95946699
  Ewald energy   TEWEN  =     -8248.49354805
  -Hartree energ DENC   =    -61536.43653820
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30972499
  PAW double counting   =     84669.53500046   -92102.75288061
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.58324455
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.18517737 eV

  energy without entropy =    -1006.18517737  energy(sigma->0) =    -1006.18517737


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




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


    POTLOK:  cpu time      0.4141: real time      0.4151
    SETDIJ:  cpu time      1.8186: real time      1.8229
    TRIAL :  cpu time      1.8291: real time      1.8337
    CORREC:  cpu time      3.0359: real time      3.0434
    CHARGE:  cpu time      0.1372: real time      0.1375
    --------------------------------------------
      LOOP:  cpu time      7.2357: real time      7.2538

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3780227E-03  (-0.1463105E-03)
 number of electron     771.0000102 magnetization      -1.0000000
 augmentation part      164.2064566 magnetization       0.0094827

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.95946699
  Ewald energy   TEWEN  =     -8248.49354805
  -Hartree energ DENC   =    -61536.70175091
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.32775775
  PAW double counting   =     84668.01109423   -92101.44184557
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.12357143
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.18555540 eV

  energy without entropy =    -1006.18555540  energy(sigma->0) =    -1006.18555540


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




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


    POTLOK:  cpu time      0.4084: real time      0.4093
    SETDIJ:  cpu time      1.8090: real time      1.8133
    TRIAL :  cpu time      1.9054: real time      1.9102
    CORREC:  cpu time      3.1707: real time      3.1784
    CHARGE:  cpu time      0.1409: real time      0.1413
    --------------------------------------------
      LOOP:  cpu time      7.4352: real time      7.4538

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1556845E-03  (-0.1158109E-03)
 number of electron     771.0000102 magnetization      -1.0000000
 augmentation part      164.2073856 magnetization       0.0087505

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.95946699
  Ewald energy   TEWEN  =     -8248.49354805
  -Hartree energ DENC   =    -61536.97631200
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.34099169
  PAW double counting   =     84667.66796124   -92101.25309338
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.70801917
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.18571108 eV

  energy without entropy =    -1006.18571108  energy(sigma->0) =    -1006.18571108


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




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


    POTLOK:  cpu time      0.4279: real time      0.4289
    SETDIJ:  cpu time      1.8352: real time      1.8395
    TRIAL :  cpu time      1.8213: real time      1.8259
    CORREC:  cpu time      3.0881: real time      3.0957
    CHARGE:  cpu time      0.1521: real time      0.1525
    --------------------------------------------
      LOOP:  cpu time      7.3255: real time      7.3437

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1111812E-03  (-0.5580404E-04)
 number of electron     771.0000102 magnetization      -1.0000000
 augmentation part      164.2063218 magnetization       0.0080993

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.95946699
  Ewald energy   TEWEN  =     -8248.49354805
  -Hartree energ DENC   =    -61537.03612962
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.34350131
  PAW double counting   =     84667.60872615   -92101.19481228
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.64986836
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.18582226 eV

  energy without entropy =    -1006.18582226  energy(sigma->0) =    -1006.18582226


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




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


    POTLOK:  cpu time      0.4802: real time      0.4813
    SETDIJ:  cpu time      1.8964: real time      1.9009
    TRIAL :  cpu time      1.6860: real time      1.6902
    CORREC:  cpu time      3.0670: real time      3.0745
    CHARGE:  cpu time      0.1451: real time      0.1454
    --------------------------------------------
      LOOP:  cpu time      7.2757: real time      7.2937

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4675923E-04  (-0.4770697E-04)
 number of electron     771.0000102 magnetization      -1.0000000
 augmentation part      164.2046853 magnetization       0.0075635

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.95946699
  Ewald energy   TEWEN  =     -8248.49354805
  -Hartree energ DENC   =    -61536.95648892
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.33968898
  PAW double counting   =     84667.63690454   -92101.14271055
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.80602360
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.18586902 eV

  energy without entropy =    -1006.18586902  energy(sigma->0) =    -1006.18586902


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




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


    POTLOK:  cpu time      0.4445: real time      0.4455
    SETDIJ:  cpu time      1.8213: real time      1.8256
    TRIAL :  cpu time      1.7157: real time      1.7200
    CORREC:  cpu time      3.0541: real time      3.0615
    CHARGE:  cpu time      0.1369: real time      0.1372
    --------------------------------------------
      LOOP:  cpu time      7.1733: real time      7.1912

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3630469E-04  (-0.3393462E-04)
 number of electron     771.0000102 magnetization      -1.0000000
 augmentation part      164.2046006 magnetization       0.0077672

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.95946699
  Ewald energy   TEWEN  =     -8248.49354805
  -Hartree energ DENC   =    -61536.88486896
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.33565443
  PAW double counting   =     84667.82948952   -92101.25238247
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.95655839
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.18590533 eV

  energy without entropy =    -1006.18590533  energy(sigma->0) =    -1006.18590533


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




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


    POTLOK:  cpu time      0.4111: real time      0.4121
    SETDIJ:  cpu time      1.8062: real time      1.8104
    TRIAL :  cpu time      1.7925: real time      1.7970
    CORREC:  cpu time      3.1940: real time      3.2018
    CHARGE:  cpu time      0.1438: real time      0.1442
    --------------------------------------------
      LOOP:  cpu time      7.3488: real time      7.3669

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2945834E-04  (-0.2202415E-04)
 number of electron     771.0000102 magnetization      -1.0000000
 augmentation part      164.2040113 magnetization       0.0079842

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.95946699
  Ewald energy   TEWEN  =     -8248.49354805
  -Hartree energ DENC   =    -61536.93294235
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.33696604
  PAW double counting   =     84668.03491923   -92101.48376651
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.88387174
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.18593478 eV

  energy without entropy =    -1006.18593478  energy(sigma->0) =    -1006.18593478


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




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


    POTLOK:  cpu time      0.4348: real time      0.4358
    SETDIJ:  cpu time      1.8041: real time      1.8083
    TRIAL :  cpu time      1.8431: real time      1.8515
    CORREC:  cpu time      3.1463: real time      3.1550
    CHARGE:  cpu time      0.1429: real time      0.1433
    --------------------------------------------
      LOOP:  cpu time      7.3723: real time      7.3952

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1888766E-04  (-0.1533086E-04)
 number of electron     771.0000102 magnetization      -1.0000000
 augmentation part      164.2034441 magnetization       0.0079887

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.95946699
  Ewald energy   TEWEN  =     -8248.49354805
  -Hartree energ DENC   =    -61536.90133564
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.33482291
  PAW double counting   =     84668.22002076   -92101.65858723
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.92363501
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.18595367 eV

  energy without entropy =    -1006.18595367  energy(sigma->0) =    -1006.18595367


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




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


    POTLOK:  cpu time      0.4469: real time      0.4482
    SETDIJ:  cpu time      1.8084: real time      1.8130
    TRIAL :  cpu time      1.6771: real time      1.6822
    CORREC:  cpu time      3.0502: real time      3.0588
    CHARGE:  cpu time      0.1422: real time      0.1425
    --------------------------------------------
      LOOP:  cpu time      7.1255: real time      7.1460

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1649487E-04  (-0.9835857E-05)
 number of electron     771.0000102 magnetization      -1.0000000
 augmentation part      164.2034421 magnetization       0.0079901

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.95946699
  Ewald energy   TEWEN  =     -8248.49354805
  -Hartree energ DENC   =    -61536.82417918
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.33101199
  PAW double counting   =     84668.29814545   -92101.70819506
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.02551391
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.18597017 eV

  energy without entropy =    -1006.18597017  energy(sigma->0) =    -1006.18597017


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




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


    POTLOK:  cpu time      0.4237: real time      0.4249
    SETDIJ:  cpu time      1.8106: real time      1.8152
    TRIAL :  cpu time      1.7216: real time      1.7267
    CORREC:  cpu time      3.0558: real time      3.0643
    CHARGE:  cpu time      0.1376: real time      0.1379
    --------------------------------------------
      LOOP:  cpu time      7.1502: real time      7.1704

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9755880E-05  (-0.9712906E-05)
 number of electron     771.0000102 magnetization      -1.0000000
 augmentation part      164.2031360 magnetization       0.0079900

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.95946699
  Ewald energy   TEWEN  =     -8248.49354805
  -Hartree energ DENC   =    -61536.83875003
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.33101680
  PAW double counting   =     84668.43330279   -92101.85915504
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.99515498
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.18597992 eV

  energy without entropy =    -1006.18597992  energy(sigma->0) =    -1006.18597992


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




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


    POTLOK:  cpu time      0.4112: real time      0.4124
    SETDIJ:  cpu time      1.8224: real time      1.8273
    TRIAL :  cpu time      1.7123: real time      1.7171
    CORREC:  cpu time      3.1616: real time      3.1705
    CHARGE:  cpu time      0.1757: real time      0.1761
    --------------------------------------------
      LOOP:  cpu time      7.2840: real time      7.3047

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1153049E-04  (-0.7509773E-05)
 number of electron     771.0000102 magnetization      -1.0000000
 augmentation part      164.2031061 magnetization       0.0079896

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.95946699
  Ewald energy   TEWEN  =     -8248.49354805
  -Hartree energ DENC   =    -61536.79169631
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.32855584
  PAW double counting   =     84668.50903897   -92101.92196755
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.05268294
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.18599145 eV

  energy without entropy =    -1006.18599145  energy(sigma->0) =    -1006.18599145


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




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


    POTLOK:  cpu time      0.4250: real time      0.4261
    SETDIJ:  cpu time      1.8345: real time      1.8393
    TRIAL :  cpu time      1.8282: real time      1.8336
    CORREC:  cpu time      3.1220: real time      3.1306
    CHARGE:  cpu time      0.1375: real time      0.1379
    --------------------------------------------
      LOOP:  cpu time      7.3483: real time      7.3691

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8607793E-05  (-0.7367153E-05)
 number of electron     771.0000102 magnetization      -1.0000000
 augmentation part      164.2029120 magnetization       0.0079894

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.95946699
  Ewald energy   TEWEN  =     -8248.49354805
  -Hartree energ DENC   =    -61536.79100521
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.32803015
  PAW double counting   =     84668.61052171   -92102.03213597
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.04417128
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.18600006 eV

  energy without entropy =    -1006.18600006  energy(sigma->0) =    -1006.18600006


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




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


    POTLOK:  cpu time      0.4116: real time      0.4126
    SETDIJ:  cpu time      1.8069: real time      1.8118
    TRIAL :  cpu time      1.7566: real time      1.7618
    CORREC:  cpu time      3.0423: real time      3.0508
    CHARGE:  cpu time      0.1364: real time      0.1367
    --------------------------------------------
      LOOP:  cpu time      7.1547: real time      7.1749

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9356270E-05  (-0.5892753E-05)
 number of electron     771.0000102 magnetization      -1.0000000
 augmentation part      164.2029007 magnetization       0.0079892

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.95946699
  Ewald energy   TEWEN  =     -8248.49354805
  -Hartree energ DENC   =    -61536.75614687
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.32615835
  PAW double counting   =     84668.67455454   -92102.08861107
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.08472491
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.18600942 eV

  energy without entropy =    -1006.18600942  energy(sigma->0) =    -1006.18600942


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




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


    POTLOK:  cpu time      0.4128: real time      0.4141
    SETDIJ:  cpu time      1.8292: real time      1.8339
    TRIAL :  cpu time      1.7348: real time      1.7396
    CORREC:  cpu time      3.0829: real time      3.0915
    CHARGE:  cpu time      0.1372: real time      0.1375
    --------------------------------------------
      LOOP:  cpu time      7.1976: real time      7.2180

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7244656E-05  (-0.5787973E-05)
 number of electron     771.0000102 magnetization      -1.0000000
 augmentation part      164.2027578 magnetization       0.0079903

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.95946699
  Ewald energy   TEWEN  =     -8248.49354805
  -Hartree energ DENC   =    -61536.75372939
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.32564954
  PAW double counting   =     84668.75517904   -92102.17623507
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.07964132
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.18601666 eV

  energy without entropy =    -1006.18601666  energy(sigma->0) =    -1006.18601666


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




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


    POTLOK:  cpu time      0.4110: real time      0.4123
    SETDIJ:  cpu time      1.8196: real time      1.8245
    TRIAL :  cpu time      1.6829: real time      1.6877
    CORREC:  cpu time      3.0983: real time      3.1109
    CHARGE:  cpu time      0.1584: real time      0.1587
    --------------------------------------------
      LOOP:  cpu time      7.1714: real time      7.1955

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7481867E-05  (-0.4701609E-05)
 number of electron     771.0000102 magnetization      -1.0000000
 augmentation part      164.2027742 magnetization       0.0079908

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.95946699
  Ewald energy   TEWEN  =     -8248.49354805
  -Hartree energ DENC   =    -61536.72449422
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.32410389
  PAW double counting   =     84668.80292384   -92102.21776737
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.11355081
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.18602414 eV

  energy without entropy =    -1006.18602414  energy(sigma->0) =    -1006.18602414


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




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


    POTLOK:  cpu time      0.4332: real time      0.4343
    SETDIJ:  cpu time      1.8036: real time      1.8084
    TRIAL :  cpu time      1.8322: real time      1.8376
    CORREC:  cpu time      3.0944: real time      3.1029
    CHARGE:  cpu time      0.1369: real time      0.1372
    --------------------------------------------
      LOOP:  cpu time      7.3013: real time      7.3218

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5614085E-05  (-0.4494828E-05)
 number of electron     771.0000102 magnetization      -1.0000000
 augmentation part      164.2026736 magnetization       0.0079929

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.95946699
  Ewald energy   TEWEN  =     -8248.49354805
  -Hartree energ DENC   =    -61536.72506849
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.32381468
  PAW double counting   =     84668.86513046   -92102.28680720
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.10585974
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.18602976 eV

  energy without entropy =    -1006.18602976  energy(sigma->0) =    -1006.18602976


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




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


    POTLOK:  cpu time      0.4128: real time      0.4138
    SETDIJ:  cpu time      1.8243: real time      1.8292
    TRIAL :  cpu time      1.9200: real time      1.9256
    CORREC:  cpu time      3.0271: real time      3.0355
    CHARGE:  cpu time      0.1366: real time      0.1369
    --------------------------------------------
      LOOP:  cpu time      7.3216: real time      7.3423

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5278445E-05  (-0.3440698E-05)
 number of electron     771.0000102 magnetization      -1.0000000
 augmentation part      164.2026898 magnetization       0.0079941

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.95946699
  Ewald energy   TEWEN  =     -8248.49354805
  -Hartree energ DENC   =    -61536.70247073
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.32265440
  PAW double counting   =     84668.89455168   -92102.31108290
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.13244802
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.18603504 eV

  energy without entropy =    -1006.18603504  energy(sigma->0) =    -1006.18603504


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




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


    POTLOK:  cpu time      0.4119: real time      0.4131
    SETDIJ:  cpu time      1.8080: real time      1.8128
    TRIAL :  cpu time      1.7119: real time      1.7166
    CORREC:  cpu time      3.1247: real time      3.1332
    CHARGE:  cpu time      0.1512: real time      0.1518
    --------------------------------------------
      LOOP:  cpu time      7.2084: real time      7.2289

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3488196E-05  (-0.7513910E-05)
 number of electron     771.0000102 magnetization      -1.0000000
 augmentation part      164.2026570 magnetization       0.0079974

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.95946699
  Ewald energy   TEWEN  =     -8248.49354805
  -Hartree energ DENC   =    -61536.70296307
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.32249142
  PAW double counting   =     84668.92980976   -92102.35053282
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.12760434
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.18603852 eV

  energy without entropy =    -1006.18603852  energy(sigma->0) =    -1006.18603852


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




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


    POTLOK:  cpu time      0.4210: real time      0.4220
    SETDIJ:  cpu time      1.8323: real time      1.8373
    TRIAL :  cpu time      1.6837: real time      1.6887
    CORREC:  cpu time      3.0436: real time      3.0521
    CHARGE:  cpu time      0.1706: real time      0.1710
    --------------------------------------------
      LOOP:  cpu time      7.1524: real time      7.1724

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9950032E-05  (-0.4494807E-05)
 number of electron     771.0000102 magnetization      -1.0000000
 augmentation part      164.2025514 magnetization       0.0080023

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.95946699
  Ewald energy   TEWEN  =     -8248.49354805
  -Hartree energ DENC   =    -61536.68793874
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.32134295
  PAW double counting   =     84669.01971753   -92102.44516033
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.13677042
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.18604847 eV

  energy without entropy =    -1006.18604847  energy(sigma->0) =    -1006.18604847


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




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


    POTLOK:  cpu time      0.4812: real time      0.4824
    SETDIJ:  cpu time      1.8077: real time      1.8125
    TRIAL :  cpu time      1.7662: real time      1.7714
    CORREC:  cpu time      3.1429: real time      3.1516
    CHARGE:  cpu time      0.1679: real time      0.1684
    --------------------------------------------
      LOOP:  cpu time      7.3666: real time      7.3876

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4833535E-05  (-0.5708280E-05)
 number of electron     771.0000102 magnetization      -1.0000000
 augmentation part      164.2025495 magnetization       0.0079984

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.95946699
  Ewald energy   TEWEN  =     -8248.49354805
  -Hartree energ DENC   =    -61536.66302508
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.32020161
  PAW double counting   =     84669.02464409   -92102.44199809
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.16863637
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.18605331 eV

  energy without entropy =    -1006.18605331  energy(sigma->0) =    -1006.18605331


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




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


    POTLOK:  cpu time      0.4638: real time      0.4652
    SETDIJ:  cpu time      1.8061: real time      1.8108
    TRIAL :  cpu time      1.8248: real time      1.8302
    CORREC:  cpu time      3.1912: real time      3.1999
    CHARGE:  cpu time      0.1371: real time      0.1378
    --------------------------------------------
      LOOP:  cpu time      7.4240: real time      7.4450

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8307907E-05  (-0.4049217E-05)
 number of electron     771.0000102 magnetization      -1.0000000
 augmentation part      164.2025736 magnetization       0.0080022

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.95946699
  Ewald energy   TEWEN  =     -8248.49354805
  -Hartree energ DENC   =    -61536.65144577
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.31934766
  PAW double counting   =     84669.08850227   -92102.51009447
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.17513184
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.18606162 eV

  energy without entropy =    -1006.18606162  energy(sigma->0) =    -1006.18606162


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




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


    POTLOK:  cpu time      0.4115: real time      0.4124
    SETDIJ:  cpu time      1.8158: real time      1.8206
    TRIAL :  cpu time      1.7436: real time      1.7489
    CORREC:  cpu time      3.1009: real time      3.1086
    CHARGE:  cpu time      0.1423: real time      0.1426
    --------------------------------------------
      LOOP:  cpu time      7.2150: real time      7.2344

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4781847E-05  (-0.4386739E-05)
 number of electron     771.0000102 magnetization      -1.0000000
 augmentation part      164.2025471 magnetization       0.0080043

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.95946699
  Ewald energy   TEWEN  =     -8248.49354805
  -Hartree energ DENC   =    -61536.65025899
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.31915512
  PAW double counting   =     84669.11669766   -92102.54193398
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.17248674
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.18606640 eV

  energy without entropy =    -1006.18606640  energy(sigma->0) =    -1006.18606640


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




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


    POTLOK:  cpu time      0.4378: real time      0.4388
    SETDIJ:  cpu time      1.7953: real time      1.7995
    TRIAL :  cpu time      1.6833: real time      1.6876
    CORREC:  cpu time      3.0514: real time      3.0589
    CHARGE:  cpu time      0.1620: real time      0.1624
    --------------------------------------------
      LOOP:  cpu time      7.1310: real time      7.1484

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6095332E-05  (-0.3686801E-05)
 number of electron     771.0000102 magnetization      -1.0000000
 augmentation part      164.2025689 magnetization       0.0080042

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.95946699
  Ewald energy   TEWEN  =     -8248.49354805
  -Hartree energ DENC   =    -61536.63379109
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.31827272
  PAW double counting   =     84669.14888296   -92102.57371577
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.18848185
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.18607249 eV

  energy without entropy =    -1006.18607249  energy(sigma->0) =    -1006.18607249


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




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


    POTLOK:  cpu time      0.4901: real time      0.4913
    SETDIJ:  cpu time      1.8225: real time      1.8268
    TRIAL :  cpu time      1.7822: real time      1.7867
    CORREC:  cpu time      3.1014: real time      3.1090
    CHARGE:  cpu time      0.1767: real time      0.1772
    --------------------------------------------
      LOOP:  cpu time      7.3737: real time      7.3922

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4378482E-05  (-0.4600082E-05)
 number of electron     771.0000102 magnetization      -1.0000000
 augmentation part      164.2025508 magnetization       0.0080027

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.95946699
  Ewald energy   TEWEN  =     -8248.49354805
  -Hartree energ DENC   =    -61536.63116178
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.31807051
  PAW double counting   =     84669.16829344   -92102.59571417
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.18832542
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.18607687 eV

  energy without entropy =    -1006.18607687  energy(sigma->0) =    -1006.18607687


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




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


    POTLOK:  cpu time      0.4827: real time      0.4838
    SETDIJ:  cpu time      1.8222: real time      1.8264
    TRIAL :  cpu time      1.7025: real time      1.7067
    CORREC:  cpu time      3.0973: real time      3.1049
    CHARGE:  cpu time      0.1375: real time      0.1378
    --------------------------------------------
      LOOP:  cpu time      7.2433: real time      7.2610

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6243252E-05  (-0.4118851E-05)
 number of electron     771.0000102 magnetization      -1.0000000
 augmentation part      164.2026347 magnetization       0.0079966

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.95946699
  Ewald energy   TEWEN  =     -8248.49354805
  -Hartree energ DENC   =    -61536.61378650
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.31722967
  PAW double counting   =     84669.18902423   -92102.61540147
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.20590959
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.18608311 eV

  energy without entropy =    -1006.18608311  energy(sigma->0) =    -1006.18608311


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




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


    POTLOK:  cpu time      0.4112: real time      0.4122
    SETDIJ:  cpu time      1.8166: real time      1.8208
    TRIAL :  cpu time      1.7636: real time      1.7680
    CORREC:  cpu time      3.1754: real time      3.1853
    CHARGE:  cpu time      0.1507: real time      0.1510
    --------------------------------------------
      LOOP:  cpu time      7.3184: real time      7.3385

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4474161E-05  (-0.4456735E-05)
 number of electron     771.0000102 magnetization      -1.0000000
 augmentation part      164.2025999 magnetization       0.0079890

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.95946699
  Ewald energy   TEWEN  =     -8248.49354805
  -Hartree energ DENC   =    -61536.62108712
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.31746793
  PAW double counting   =     84669.21478002   -92102.64893025
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.19107871
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.18608759 eV

  energy without entropy =    -1006.18608759  energy(sigma->0) =    -1006.18608759


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




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


    POTLOK:  cpu time      0.4464: real time      0.4475
    SETDIJ:  cpu time      1.8057: real time      1.8105
    TRIAL :  cpu time      1.6848: real time      1.6896
    CORREC:  cpu time      3.0330: real time      3.0413
    CHARGE:  cpu time      0.1372: real time      0.1376
    --------------------------------------------
      LOOP:  cpu time      7.1078: real time      7.1305

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4787769E-05  (-0.4796537E-05)
 number of electron     771.0000102 magnetization      -1.0000000
 augmentation part      164.2026240 magnetization       0.0079792

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.95946699
  Ewald energy   TEWEN  =     -8248.49354805
  -Hartree energ DENC   =    -61536.60029923
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.31662410
  PAW double counting   =     84669.21466258   -92102.64505621
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.21478415
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.18609238 eV

  energy without entropy =    -1006.18609238  energy(sigma->0) =    -1006.18609238


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




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


    POTLOK:  cpu time      0.4132: real time      0.4142
    SETDIJ:  cpu time      1.7957: real time      1.8005
    TRIAL :  cpu time      1.8427: real time      1.8480
    CORREC:  cpu time      3.1536: real time      3.1622
    CHARGE:  cpu time      0.1521: real time      0.1525
    --------------------------------------------
      LOOP:  cpu time      7.3585: real time      7.3787

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4975402E-05  (-0.2907633E-05)
 number of electron     771.0000102 magnetization      -1.0000000
 augmentation part      164.2026915 magnetization       0.0079768

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.95946699
  Ewald energy   TEWEN  =     -8248.49354805
  -Hartree energ DENC   =    -61536.58772036
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.31610398
  PAW double counting   =     84669.22848307   -92102.66048187
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.22524270
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.18609735 eV

  energy without entropy =    -1006.18609735  energy(sigma->0) =    -1006.18609735


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




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


    POTLOK:  cpu time      0.4758: real time      0.4773
    SETDIJ:  cpu time      1.8174: real time      1.8222
    TRIAL :  cpu time      1.6842: real time      1.6889
    CORREC:  cpu time     12.4397: real time     12.4725
    CHARGE:  cpu time      0.1462: real time      0.1465
    --------------------------------------------
      LOOP:  cpu time     16.5646: real time     16.6088

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2904402E-05  (-0.5271919E-06)
 number of electron     771.0000102 magnetization      -1.0000000
 augmentation part      164.2026371 magnetization       0.0079677

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.95946699
  Ewald energy   TEWEN  =     -8248.49354805
  -Hartree energ DENC   =    -61536.59794684
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.31651474
  PAW double counting   =     84669.24273364   -92102.68077039
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.20939195
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.18610026 eV

  energy without entropy =    -1006.18610026  energy(sigma->0) =    -1006.18610026


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




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


    POTLOK:  cpu time      0.4367: real time      0.4377
    SETDIJ:  cpu time      1.7963: real time      1.8006
    TRIAL :  cpu time      1.8252: real time      1.8298
    CORREC:  cpu time      3.1075: real time      3.1151
    CHARGE:  cpu time      0.1697: real time      0.1701
    --------------------------------------------
      LOOP:  cpu time      7.3369: real time      7.3549

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3493464E-05  (-0.1099515E-04)
 number of electron     771.0000102 magnetization      -1.0000000
 augmentation part      164.2028549 magnetization       0.0079634

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.95946699
  Ewald energy   TEWEN  =     -8248.49354805
  -Hartree energ DENC   =    -61536.55567118
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.31506768
  PAW double counting   =     84669.21975287   -92102.64797579
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.26003787
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.18610375 eV

  energy without entropy =    -1006.18610375  energy(sigma->0) =    -1006.18610375


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




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


    POTLOK:  cpu time      0.4836: real time      0.4847
    SETDIJ:  cpu time      1.8104: real time      1.8146
    TRIAL :  cpu time      1.8917: real time      1.8964
    CORREC:  cpu time      3.1091: real time      3.1167
    CHARGE:  cpu time      0.1485: real time      0.1489
    --------------------------------------------
      LOOP:  cpu time      7.4441: real time      7.4626

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1088693E-04  (-0.3645722E-05)
 number of electron     771.0000102 magnetization      -1.0000000
 augmentation part      164.2026862 magnetization       0.0079634

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.95946699
  Ewald energy   TEWEN  =     -8248.49354805
  -Hartree energ DENC   =    -61536.59471273
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.31660142
  PAW double counting   =     84669.26655638   -92102.71494706
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.20237317
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.18611464 eV

  energy without entropy =    -1006.18611464  energy(sigma->0) =    -1006.18611464


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




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


    POTLOK:  cpu time      0.4740: real time      0.4751
    SETDIJ:  cpu time      1.8151: real time      1.8194
    TRIAL :  cpu time      1.8651: real time      1.8699
    CORREC:  cpu time      3.0630: real time      3.0705
    CHARGE:  cpu time      0.1367: real time      0.1370
    --------------------------------------------
      LOOP:  cpu time      7.3549: real time      7.3730

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3660869E-05  (-0.2665577E-05)
 number of electron     771.0000102 magnetization      -1.0000000
 augmentation part      164.2029522 magnetization       0.0079535

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.95946699
  Ewald energy   TEWEN  =     -8248.49354805
  -Hartree energ DENC   =    -61536.55542134
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.31513051
  PAW double counting   =     84669.22370877   -92102.65487419
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.25742259
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.18611830 eV

  energy without entropy =    -1006.18611830  energy(sigma->0) =    -1006.18611830


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




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


    POTLOK:  cpu time      0.4114: real time      0.4124
    SETDIJ:  cpu time      1.8150: real time      1.8193
    TRIAL :  cpu time      1.8421: real time      1.8475
    CORREC:  cpu time      3.0603: real time      3.0687
    CHARGE:  cpu time      0.1443: real time      0.1449
    --------------------------------------------
      LOOP:  cpu time      7.2738: real time      7.2941

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2669214E-05  (-0.9443891E-05)
 number of electron     771.0000102 magnetization      -1.0000000
 augmentation part      164.2028247 magnetization       0.0079298

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.95946699
  Ewald energy   TEWEN  =     -8248.49354805
  -Hartree energ DENC   =    -61536.59440983
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.31674382
  PAW double counting   =     84669.27368778   -92102.72784119
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.19706209
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.18612097 eV

  energy without entropy =    -1006.18612097  energy(sigma->0) =    -1006.18612097


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




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


    POTLOK:  cpu time      0.4431: real time      0.4442
    SETDIJ:  cpu time      1.8098: real time      1.8149
    TRIAL :  cpu time      1.6825: real time      1.6873
    CORREC:  cpu time      3.0050: real time      3.0133
    CHARGE:  cpu time      0.1495: real time      0.1501
    --------------------------------------------
      LOOP:  cpu time      7.0907: real time      7.1110

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5645023E-05  (-0.5426900E-05)
 number of electron     771.0000102 magnetization      -1.0000000
 augmentation part      164.2029940 magnetization       0.0079041

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.95946699
  Ewald energy   TEWEN  =     -8248.49354805
  -Hartree energ DENC   =    -61536.51471312
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.31412489
  PAW double counting   =     84669.20232221   -92102.63488931
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.29573182
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.18612661 eV

  energy without entropy =    -1006.18612661  energy(sigma->0) =    -1006.18612661


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




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


    POTLOK:  cpu time      0.4827: real time      0.4840
    SETDIJ:  cpu time      1.8240: real time      1.8289
    TRIAL :  cpu time      1.8905: real time      1.8959
    CORREC:  cpu time      3.0980: real time      3.1066
    CHARGE:  cpu time      0.1669: real time      0.1674
    --------------------------------------------
      LOOP:  cpu time      7.4631: real time      7.4840

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4628935E-05  (-0.6899584E-05)
 number of electron     771.0000102 magnetization      -1.0000000
 augmentation part      164.2033507 magnetization       0.0078867

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.95946699
  Ewald energy   TEWEN  =     -8248.49354805
  -Hartree energ DENC   =    -61536.49072349
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.31367596
  PAW double counting   =     84669.19566918   -92102.63408403
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.31342940
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.18613124 eV

  energy without entropy =    -1006.18613124  energy(sigma->0) =    -1006.18613124


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




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


    POTLOK:  cpu time      0.4878: real time      0.4892
    SETDIJ:  cpu time      1.8010: real time      1.8056
    TRIAL :  cpu time      1.7844: real time      1.7898
    CORREC:  cpu time      3.1907: real time      3.1995
    CHARGE:  cpu time      0.1626: real time      0.1633
    --------------------------------------------
      LOOP:  cpu time      7.4276: real time      7.4487

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5908325E-05  (-0.1946307E-05)
 number of electron     771.0000102 magnetization      -1.0000000
 augmentation part      164.2034669 magnetization       0.0078820

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.95946699
  Ewald energy   TEWEN  =     -8248.49354805
  -Hartree energ DENC   =    -61536.52258065
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.31521166
  PAW double counting   =     84669.24550461   -92102.71055826
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.25647504
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.18613715 eV

  energy without entropy =    -1006.18613715  energy(sigma->0) =    -1006.18613715


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




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


    POTLOK:  cpu time      0.4125: real time      0.4134
    SETDIJ:  cpu time      1.7939: real time      1.7987
    TRIAL :  cpu time      1.6798: real time      1.6846
    CORREC:  cpu time      3.0357: real time      3.0444
    CHARGE:  cpu time      0.1367: real time      0.1370
    --------------------------------------------
      LOOP:  cpu time      7.0596: real time      7.0795

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1709122E-05  (-0.1045482E-05)
 number of electron     771.0000102 magnetization      -1.0000000
 augmentation part      164.2034387 magnetization       0.0078800

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.95946699
  Ewald energy   TEWEN  =     -8248.49354805
  -Hartree energ DENC   =    -61536.53424179
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.31572549
  PAW double counting   =     84669.26109728   -92102.73469460
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.23678576
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.18613886 eV

  energy without entropy =    -1006.18613886  energy(sigma->0) =    -1006.18613886


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




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


    POTLOK:  cpu time      0.4177: real time      0.4188
    SETDIJ:  cpu time      1.7883: real time      1.7931
    TRIAL :  cpu time      1.6819: real time      1.6871
    CORREC:  cpu time      3.0262: real time      3.0347
    CHARGE:  cpu time      0.1370: real time      0.1373
    --------------------------------------------
      LOOP:  cpu time      7.0523: real time      7.0722

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1008215E-05  (-0.1252212E-05)
 number of electron     771.0000102 magnetization      -1.0000000
 augmentation part      164.2034112 magnetization       0.0078772

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.95946699
  Ewald energy   TEWEN  =     -8248.49354805
  -Hartree energ DENC   =    -61536.52206984
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.31525913
  PAW double counting   =     84669.24584564   -92102.71489319
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.25304216
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.18613987 eV

  energy without entropy =    -1006.18613987  energy(sigma->0) =    -1006.18613987


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




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


    POTLOK:  cpu time      0.4235: real time      0.4245
    SETDIJ:  cpu time      1.8088: real time      1.8136
    TRIAL :  cpu time      1.8984: real time      1.9039
    CORREC:  cpu time      3.1033: real time      3.1120
    CHARGE:  cpu time      0.1801: real time      0.1806
    --------------------------------------------
      LOOP:  cpu time      7.4154: real time      7.4360

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1287553E-05  (-0.1827735E-05)
 number of electron     771.0000102 magnetization      -1.0000000
 augmentation part      164.2035314 magnetization       0.0078725

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.95946699
  Ewald energy   TEWEN  =     -8248.49354805
  -Hartree energ DENC   =    -61536.50726167
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.31465434
  PAW double counting   =     84669.22424120   -92102.68746659
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.27306897
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.18614115 eV

  energy without entropy =    -1006.18614115  energy(sigma->0) =    -1006.18614115


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




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


    POTLOK:  cpu time      0.4493: real time      0.4506
    SETDIJ:  cpu time      1.8043: real time      1.8090
    TRIAL :  cpu time      1.7722: real time      1.7774
    CORREC:  cpu time      3.1273: real time      3.1359
    CHARGE:  cpu time      0.1369: real time      0.1373
    --------------------------------------------
      LOOP:  cpu time      7.2913: real time      7.3115

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1850538E-05  (-0.2703005E-05)
 number of electron     771.0000102 magnetization      -1.0000000
 augmentation part      164.2037628 magnetization       0.0078659

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.95946699
  Ewald energy   TEWEN  =     -8248.49354805
  -Hartree energ DENC   =    -61536.51679444
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.31494309
  PAW double counting   =     84669.22755197   -92102.69698881
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.25761536
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.18614300 eV

  energy without entropy =    -1006.18614300  energy(sigma->0) =    -1006.18614300


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




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


    POTLOK:  cpu time      0.4127: real time      0.4140
    SETDIJ:  cpu time      1.8225: real time      1.8274
    TRIAL :  cpu time      1.7249: real time      1.7298
    CORREC:  cpu time      3.0480: real time      3.0565
    CHARGE:  cpu time      0.1514: real time      0.1518
    --------------------------------------------
      LOOP:  cpu time      7.1608: real time      7.1807

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2822562E-05  (-0.2298429E-05)
 number of electron     771.0000102 magnetization      -1.0000000
 augmentation part      164.2035180 magnetization       0.0078639

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.95946699
  Ewald energy   TEWEN  =     -8248.49354805
  -Hartree energ DENC   =    -61536.54175311
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.31577645
  PAW double counting   =     84669.24714504   -92102.73131337
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.21876138
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.18614583 eV

  energy without entropy =    -1006.18614583  energy(sigma->0) =    -1006.18614583


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




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


    POTLOK:  cpu time      0.4193: real time      0.4203
    SETDIJ:  cpu time      1.7907: real time      1.7949
    TRIAL :  cpu time      1.7417: real time      1.7461
    CORREC:  cpu time      3.0187: real time      3.0261
    CHARGE:  cpu time      0.1376: real time      0.1380
    --------------------------------------------
      LOOP:  cpu time      7.1089: real time      7.1266

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1565597E-05  (-0.1235611E-05)
 number of electron     771.0000102 magnetization      -1.0000000
 augmentation part      164.2037171 magnetization       0.0078649

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.95946699
  Ewald energy   TEWEN  =     -8248.49354805
  -Hartree energ DENC   =    -61536.48558181
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.31361894
  PAW double counting   =     84669.18679310   -92102.64726359
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.29647456
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.18614739 eV

  energy without entropy =    -1006.18614739  energy(sigma->0) =    -1006.18614739


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




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


    POTLOK:  cpu time      0.4137: real time      0.4147
    SETDIJ:  cpu time      1.8043: real time      1.8086
    TRIAL :  cpu time      1.8026: real time      1.8071
    CORREC:  cpu time      3.1233: real time      3.1310
    CHARGE:  cpu time      0.1598: real time      0.1602
    --------------------------------------------
      LOOP:  cpu time      7.3049: real time      7.3228

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1180786E-05  (-0.6106322E-06)
 number of electron     771.0000102 magnetization      -1.0000000
 augmentation part      164.2037888 magnetization       0.0078662

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.95946699
  Ewald energy   TEWEN  =     -8248.49354805
  -Hartree energ DENC   =    -61536.52367309
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.31508916
  PAW double counting   =     84669.23083683   -92102.70958785
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.24157414
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.18614857 eV

  energy without entropy =    -1006.18614857  energy(sigma->0) =    -1006.18614857


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




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


    POTLOK:  cpu time      0.4379: real time      0.4390
    SETDIJ:  cpu time      1.8325: real time      1.8368
    TRIAL :  cpu time      1.7872: real time      1.7917
    CORREC:  cpu time      3.0951: real time      3.1027
    CHARGE:  cpu time      0.1499: real time      0.1502
    --------------------------------------------
      LOOP:  cpu time      7.3039: real time      7.3219

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4139147E-06  (-0.7218458E-06)
 number of electron     771.0000102 magnetization      -1.0000000
 augmentation part      164.2037472 magnetization       0.0078650

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.95946699
  Ewald energy   TEWEN  =     -8248.49354805
  -Hartree energ DENC   =    -61536.53041611
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.31536990
  PAW double counting   =     84669.23944305   -92102.72366478
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.22964159
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.18614899 eV

  energy without entropy =    -1006.18614899  energy(sigma->0) =    -1006.18614899


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




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


    POTLOK:  cpu time      0.4878: real time      0.4890
    SETDIJ:  cpu time      1.8028: real time      1.8070
    TRIAL :  cpu time      1.6809: real time      1.6852
    CORREC:  cpu time      3.0861: real time      3.0937
    CHARGE:  cpu time      0.1464: real time      0.1467
    --------------------------------------------
      LOOP:  cpu time      7.2047: real time      7.2228

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7697381E-06  (-0.8454617E-06)
 number of electron     771.0000102 magnetization      -1.0000000
 augmentation part      164.2036749 magnetization       0.0078635

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.95946699
  Ewald energy   TEWEN  =     -8248.49354805
  -Hartree energ DENC   =    -61536.52060470
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.31499547
  PAW double counting   =     84669.22801959   -92102.70811562
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.24320502
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.18614976 eV

  energy without entropy =    -1006.18614976  energy(sigma->0) =    -1006.18614976


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




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


    POTLOK:  cpu time      0.4404: real time      0.4415
    SETDIJ:  cpu time      1.8011: real time      1.8053
    TRIAL :  cpu time      1.7609: real time      1.7654
    CORREC:  cpu time      3.0523: real time      3.0599
    CHARGE:  cpu time      0.1374: real time      0.1377
    --------------------------------------------
      LOOP:  cpu time      7.1931: real time      7.2110

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5361071E-06  (-0.8068034E-06)
 number of electron     771.0000102 magnetization      -1.0000000
 augmentation part      164.2037575 magnetization       0.0078642

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.95946699
  Ewald energy   TEWEN  =     -8248.49354805
  -Hartree energ DENC   =    -61536.49665697
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.31411673
  PAW double counting   =     84669.19836061   -92102.66972204
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.27500916
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.18615029 eV

  energy without entropy =    -1006.18615029  energy(sigma->0) =    -1006.18615029


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




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


    POTLOK:  cpu time      0.4143: real time      0.4153
    SETDIJ:  cpu time      1.8145: real time      1.8187
    TRIAL :  cpu time      1.7459: real time      1.7503
    CORREC:  cpu time      3.1473: real time      3.1550
    CHARGE:  cpu time      0.1453: real time      0.1457
    --------------------------------------------
      LOOP:  cpu time      7.2679: real time      7.2861

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7808849E-06  (-0.3775134E-06)
 number of electron     771.0000102 magnetization      -1.0000000
 augmentation part      164.2038283 magnetization       0.0078656

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.95946699
  Ewald energy   TEWEN  =     -8248.49354805
  -Hartree energ DENC   =    -61536.51207245
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.31469950
  PAW double counting   =     84669.21603279   -92102.69481300
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.25275845
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.18615107 eV

  energy without entropy =    -1006.18615107  energy(sigma->0) =    -1006.18615107


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




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


    POTLOK:  cpu time      0.4361: real time      0.4371
    SETDIJ:  cpu time      1.8169: real time      1.8212
    TRIAL :  cpu time      1.9163: real time      1.9223
    CORREC:  cpu time      3.1250: real time      3.1337
    CHARGE:  cpu time      0.1456: real time      0.1462
    --------------------------------------------
      LOOP:  cpu time      7.4412: real time      7.4620

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3801397E-06  (-0.9941921E-06)
 number of electron     771.0000102 magnetization      -1.0000000
 augmentation part      164.2038144 magnetization       0.0078680

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.95946699
  Ewald energy   TEWEN  =     -8248.49354805
  -Hartree energ DENC   =    -61536.52322678
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.31513305
  PAW double counting   =     84669.22779370   -92102.71242445
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.23618750
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.18615145 eV

  energy without entropy =    -1006.18615145  energy(sigma->0) =    -1006.18615145


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




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


    POTLOK:  cpu time      0.4432: real time      0.4443
    SETDIJ:  cpu time      1.8053: real time      1.8100
    TRIAL :  cpu time      1.7064: real time      1.7114
    CORREC:  cpu time      2.5512: real time      2.5579
    CHARGE:  cpu time      0.1375: real time      0.1378
    --------------------------------------------
      LOOP:  cpu time      6.6444: real time      6.6628

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1188411E-05  ( 0.1843021E-05)
 number of electron     771.0000102 magnetization      -1.0000000
 augmentation part      164.2038527 magnetization       0.0078717

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.95946699
  Ewald energy   TEWEN  =     -8248.49354805
  -Hartree energ DENC   =    -61536.50317624
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.31443803
  PAW double counting   =     84669.19908452   -92102.67872059
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.26053889
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.18615264 eV

  energy without entropy =    -1006.18615264  energy(sigma->0) =    -1006.18615264


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




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


    POTLOK:  cpu time      0.4102: real time      0.4115
    SETDIJ:  cpu time      1.7759: real time      1.7805
    TRIAL :  cpu time      1.7538: real time      1.7591
    CORREC:  cpu time      3.0656: real time      3.0740
    CHARGE:  cpu time      0.1372: real time      0.1376
    --------------------------------------------
      LOOP:  cpu time      7.1440: real time      7.1640

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2819739E-05  (-0.1645445E-05)
 number of electron     771.0000102 magnetization      -1.0000000
 augmentation part      164.2040576 magnetization       0.0078781

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.95946699
  Ewald energy   TEWEN  =     -8248.49354805
  -Hartree energ DENC   =    -61536.48234593
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.31374460
  PAW double counting   =     84669.16565011   -92102.64263815
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.28332664
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.18615546 eV

  energy without entropy =    -1006.18615546  energy(sigma->0) =    -1006.18615546


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




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


    POTLOK:  cpu time      0.4136: real time      0.4148
    SETDIJ:  cpu time      1.8046: real time      1.8095
    TRIAL :  cpu time      1.6822: real time      1.6869
    CORREC:  cpu time      3.1834: real time      3.1925
    CHARGE:  cpu time      0.1541: real time      0.1545
    --------------------------------------------
      LOOP:  cpu time      7.2391: real time      7.2595

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1573790E-05  (-0.2586459E-06)
 number of electron     771.0000102 magnetization      -1.0000000
 augmentation part      164.2041215 magnetization       0.0078803

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.95946699
  Ewald energy   TEWEN  =     -8248.49354805
  -Hartree energ DENC   =    -61536.49048796
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.31413741
  PAW double counting   =     84669.16419530   -92102.65267404
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.26408828
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.18615704 eV

  energy without entropy =    -1006.18615704  energy(sigma->0) =    -1006.18615704


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




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


    POTLOK:  cpu time      0.4305: real time      0.4316
    SETDIJ:  cpu time      1.8085: real time      1.8133
    TRIAL :  cpu time      1.8046: real time      1.8099
    CORREC:  cpu time      3.1407: real time      3.1493
    CHARGE:  cpu time      0.1374: real time      0.1378
    --------------------------------------------
      LOOP:  cpu time      7.3230: real time      7.3434

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9160431E-07  (-0.2098059E-06)
 number of electron     771.0000102 magnetization      -1.0000000
 augmentation part      164.2041508 magnetization       0.0078815

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.95946699
  Ewald energy   TEWEN  =     -8248.49354805
  -Hartree energ DENC   =    -61536.49551750
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.31433558
  PAW double counting   =     84669.16775450   -92102.66031352
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.25517672
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.18615713 eV

  energy without entropy =    -1006.18615713  energy(sigma->0) =    -1006.18615713


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




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


    POTLOK:  cpu time      0.4148: real time      0.4158
    SETDIJ:  cpu time      1.8141: real time      1.8190
    TRIAL :  cpu time      1.8306: real time      1.8360
    CORREC:  cpu time      3.0762: real time      3.0838
    EDDIAG:  cpu time      0.4623: real time      0.4634
    CHARGE:  cpu time      0.1355: real time      0.1358
    --------------------------------------------
      LOOP:  cpu time      7.7346: real time      7.7549

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7967174E-07  (-0.7061060E-07)
 number of electron     771.0000102 magnetization      -1.0000000
 augmentation part      164.2041541 magnetization       0.0078818

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.95946699
  Ewald energy   TEWEN  =     -8248.49354805
  -Hartree energ DENC   =    -61536.49781031
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.31441414
  PAW double counting   =     84669.16971883   -92102.66411320
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.25112721
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.18615721 eV

  energy without entropy =    -1006.18615721  energy(sigma->0) =    -1006.18615721


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


  average scaling for gradient   0.0741


 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 -85.3540       2 -52.8305       3 -52.0605       4 -52.8454       5 -53.2956
       6 -52.1558       7 -52.2555       8 -53.3025       9 -53.0859      10-104.5245
      11-105.4495      12-105.1977      13-105.1183      14-104.7094      15-104.7456
      16-104.4686      17-105.1688      18-105.5216      19-105.8313      20-104.6037
      21-106.0861      22-105.3425      23-104.4877      24 -85.6815      25 -85.5855
      26 -85.1740      27 -84.9986      28 -85.4022      29 -85.5110      30 -85.6064
      31 -84.3362      32 -85.1015      33 -84.9589      34 -84.4951      35 -84.7938
      36 -85.3643      37 -85.1213      38-124.8109      39-125.7874      40-124.2334
      41-125.3268      42-124.3130      43-124.2825      44-125.2279      45-125.5823
      46-125.4700      47-124.0998      48-125.5533      49-125.0961      50-125.2459
      51-125.5857      52-125.2971      53-124.7109      54-124.9524      55-125.8294
      56-122.4653      57-125.8144      58-124.6702      59-126.8007      60-123.6554
      61-123.6686      62-126.6273      63-123.8787      64-125.1418      65-122.3986
      66-124.5088      67-124.7204      68-122.4797      69-126.6981      70-125.8619
      71-125.8883      72-125.2466      73-125.6407      74-124.6057      75-123.8883
      76-125.0671      77-126.2703      78-125.0813      79-125.0808      80-125.5518
      81-124.9860      82-125.1887      83-125.1859      84-123.4855      85-125.8121
      86-123.5449      87-125.9976      88-123.8311      89-124.5545      90-125.6258
      91-126.2271      92-124.6168      93-124.8027      94-125.5922      95-125.4174
      96-125.0460      97-125.4768      98-125.3695      99-125.4163     100-124.5899
     101-125.0098     102-125.1897     103-125.1987     104-124.9430     105-125.6669
     106-125.2488     107-125.0812     108-124.8982     109-125.2411
 
 
 
 E-fermi :   1.7905     XC(G=0):  -6.9079     alpha+bet : -6.3277

 Fermi energy:         1.7904741969

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -139.2487      1.00000
      2    -139.2406      1.00000
      3    -139.0308      1.00000
      4    -138.7860      1.00000
      5    -138.7656      1.00000
      6    -138.1890      1.00000
      7    -138.0887      1.00000
      8    -137.9943      1.00000
      9    -112.6331      1.00000
     10    -106.9107      1.00000
     11    -106.6569      1.00000
     12    -106.3472      1.00000
     13    -106.2731      1.00000
     14    -106.1650      1.00000
     15    -106.0203      1.00000
     16    -105.9901      1.00000
     17    -105.9409      1.00000
     18    -105.5703      1.00000
     19    -105.5327      1.00000
     20    -105.4254      1.00000
     21    -105.3478      1.00000
     22    -105.3101      1.00000
     23    -105.2918      1.00000
     24     -93.5016      1.00000
     25     -93.4883      1.00000
     26     -93.4691      1.00000
     27     -93.4689      1.00000
     28     -93.4243      1.00000
     29     -93.4162      1.00000
     30     -93.2754      1.00000
     31     -93.2585      1.00000
     32     -93.2109      1.00000
     33     -93.0405      1.00000
     34     -93.0184      1.00000
     35     -93.0086      1.00000
     36     -92.9915      1.00000
     37     -92.9617      1.00000
     38     -92.9333      1.00000
     39     -92.4601      1.00000
     40     -92.3936      1.00000
     41     -92.3591      1.00000
     42     -92.3519      1.00000
     43     -92.3110      1.00000
     44     -92.2653      1.00000
     45     -92.2416      1.00000
     46     -92.2054      1.00000
     47     -92.1552      1.00000
     48     -68.5670      1.00000
     49     -68.5354      1.00000
     50     -68.5090      1.00000
     51     -66.6521      1.00000
     52     -66.6394      1.00000
     53     -66.6274      1.00000
     54     -66.4021      1.00000
     55     -66.3834      1.00000
     56     -66.3701      1.00000
     57     -66.1047      1.00000
     58     -66.0815      1.00000
     59     -66.0397      1.00000
     60     -66.0337      1.00000
     61     -65.9970      1.00000
     62     -65.9758      1.00000
     63     -65.9186      1.00000
     64     -65.8944      1.00000
     65     -65.8700      1.00000
     66     -65.7892      1.00000
     67     -65.7529      1.00000
     68     -65.7418      1.00000
     69     -65.7247      1.00000
     70     -65.7174      1.00000
     71     -65.7044      1.00000
     72     -65.6800      1.00000
     73     -65.6710      1.00000
     74     -65.6345      1.00000
     75     -65.3445      1.00000
     76     -65.3116      1.00000
     77     -65.2996      1.00000
     78     -65.2754      1.00000
     79     -65.2361      1.00000
     80     -65.2081      1.00000
     81     -65.2058      1.00000
     82     -65.1601      1.00000
     83     -65.1069      1.00000
     84     -65.0961      1.00000
     85     -65.0931      1.00000
     86     -65.0924      1.00000
     87     -65.0771      1.00000
     88     -65.0527      1.00000
     89     -65.0227      1.00000
     90     -65.0226      1.00000
     91     -64.9680      1.00000
     92     -64.9569      1.00000
     93     -25.4903      1.00000
     94     -25.3844      1.00000
     95     -25.2823      1.00000
     96     -24.5997      1.00000
     97     -24.5899      1.00000
     98     -24.5506      1.00000
     99     -24.4069      1.00000
    100     -24.3677      1.00000
    101     -24.3313      1.00000
    102     -24.2052      1.00000
    103     -24.1757      1.00000
    104     -24.1301      1.00000
    105     -23.8458      1.00000
    106     -23.6736      1.00000
    107     -23.2656      1.00000
    108     -22.9356      1.00000
    109     -22.8973      1.00000
    110     -22.8354      1.00000
    111     -22.6939      1.00000
    112     -22.6877      1.00000
    113     -22.5871      1.00000
    114     -22.4942      1.00000
    115     -22.4654      1.00000
    116     -22.4390      1.00000
    117     -22.3836      1.00000
    118     -22.3440      1.00000
    119     -22.2716      1.00000
    120     -22.2610      1.00000
    121     -22.1812      1.00000
    122     -22.1476      1.00000
    123     -22.1412      1.00000
    124     -22.0864      1.00000
    125     -22.0602      1.00000
    126     -22.0518      1.00000
    127     -22.0242      1.00000
    128     -21.9867      1.00000
    129     -21.9462      1.00000
    130     -21.9323      1.00000
    131     -21.9160      1.00000
    132     -21.8728      1.00000
    133     -21.8501      1.00000
    134     -21.8222      1.00000
    135     -21.8016      1.00000
    136     -21.7225      1.00000
    137     -21.7199      1.00000
    138     -21.6768      1.00000
    139     -21.6186      1.00000
    140     -21.5922      1.00000
    141     -21.5220      1.00000
    142     -21.5140      1.00000
    143     -21.4542      1.00000
    144     -21.4355      1.00000
    145     -21.3859      1.00000
    146     -21.3277      1.00000
    147     -21.2480      1.00000
    148     -21.2208      1.00000
    149     -21.1276      1.00000
    150     -20.9373      1.00000
    151     -20.6918      1.00000
    152     -20.6771      1.00000
    153     -20.5775      1.00000
    154     -20.4839      1.00000
    155     -20.4775      1.00000
    156     -20.4390      1.00000
    157     -20.2313      1.00000
    158     -20.2057      1.00000
    159     -20.1286      1.00000
    160     -19.8811      1.00000
    161     -19.8184      1.00000
    162     -18.5657      1.00000
    163     -18.5449      1.00000
    164     -18.4632      1.00000
    165     -13.8808      1.00000
    166     -13.5536      1.00000
    167     -13.4247      1.00000
    168     -12.6672      1.00000
    169     -12.5255      1.00000
    170     -12.4144      1.00000
    171     -12.2494      1.00000
    172     -11.7358      1.00000
    173     -11.6263      1.00000
    174     -11.5619      1.00000
    175     -11.4789      1.00000
    176     -11.3396      1.00000
    177     -11.2234      1.00000
    178     -10.9221      1.00000
    179     -10.8274      1.00000
    180     -10.6062      1.00000
    181     -10.4980      1.00000
    182     -10.4257      1.00000
    183     -10.2133      1.00000
    184     -10.1000      1.00000
    185     -10.0412      1.00000
    186     -10.0245      1.00000
    187      -9.9486      1.00000
    188      -9.8722      1.00000
    189      -9.8152      1.00000
    190      -9.7355      1.00000
    191      -9.6948      1.00000
    192      -9.6434      1.00000
    193      -9.5747      1.00000
    194      -9.5096      1.00000
    195      -9.4526      1.00000
    196      -9.4109      1.00000
    197      -9.2900      1.00000
    198      -9.2662      1.00000
    199      -9.1706      1.00000
    200      -9.1572      1.00000
    201      -9.0604      1.00000
    202      -9.0264      1.00000
    203      -8.9888      1.00000
    204      -8.9613      1.00000
    205      -8.8454      1.00000
    206      -8.7795      1.00000
    207      -8.7151      1.00000
    208      -8.6668      1.00000
    209      -8.6266      1.00000
    210      -8.5960      1.00000
    211      -8.5923      1.00000
    212      -8.5491      1.00000
    213      -8.5261      1.00000
    214      -8.5037      1.00000
    215      -8.4192      1.00000
    216      -8.3205      1.00000
    217      -8.2567      1.00000
    218      -8.1838      1.00000
    219      -7.9991      1.00000
    220      -7.8020      1.00000
    221      -7.7396      1.00000
    222      -7.7074      1.00000
    223      -7.5703      1.00000
    224      -7.4777      1.00000
    225      -7.3998      1.00000
    226      -7.3074      1.00000
    227      -7.2513      1.00000
    228      -7.1658      1.00000
    229      -7.1424      1.00000
    230      -7.0319      1.00000
    231      -6.9303      1.00000
    232      -6.8761      1.00000
    233      -6.8632      1.00000
    234      -6.7580      1.00000
    235      -6.7430      1.00000
    236      -6.6612      1.00000
    237      -6.5753      1.00000
    238      -6.5702      1.00000
    239      -6.5475      1.00000
    240      -6.5318      1.00000
    241      -6.5027      1.00000
    242      -6.4424      1.00000
    243      -6.4173      1.00000
    244      -6.3926      1.00000
    245      -6.3819      1.00000
    246      -6.3570      1.00000
    247      -6.3357      1.00000
    248      -6.2985      1.00000
    249      -6.2742      1.00000
    250      -6.2595      1.00000
    251      -6.2538      1.00000
    252      -6.2165      1.00000
    253      -6.1908      1.00000
    254      -6.1514      1.00000
    255      -6.1424      1.00000
    256      -6.0989      1.00000
    257      -6.0720      1.00000
    258      -6.0168      1.00000
    259      -5.9926      1.00000
    260      -5.9532      1.00000
    261      -5.9353      1.00000
    262      -5.8883      1.00000
    263      -5.8112      1.00000
    264      -5.7485      1.00000
    265      -5.7171      1.00000
    266      -5.6843      1.00000
    267      -5.6821      1.00000
    268      -5.6757      1.00000
    269      -5.6255      1.00000
    270      -5.6074      1.00000
    271      -5.5358      1.00000
    272      -5.5170      1.00000
    273      -5.4724      1.00000
    274      -5.4444      1.00000
    275      -5.3366      1.00000
    276      -5.2993      1.00000
    277      -5.2579      1.00000
    278      -5.2342      1.00000
    279      -5.1868      1.00000
    280      -5.1594      1.00000
    281      -5.1470      1.00000
    282      -5.1250      1.00000
    283      -5.0753      1.00000
    284      -5.0684      1.00000
    285      -5.0465      1.00000
    286      -5.0230      1.00000
    287      -5.0023      1.00000
    288      -4.9496      1.00000
    289      -4.9447      1.00000
    290      -4.9287      1.00000
    291      -4.8843      1.00000
    292      -4.8794      1.00000
    293      -4.8534      1.00000
    294      -4.8210      1.00000
    295      -4.8006      1.00000
    296      -4.7822      1.00000
    297      -4.7590      1.00000
    298      -4.7151      1.00000
    299      -4.6915      1.00000
    300      -4.6337      1.00000
    301      -4.6166      1.00000
    302      -4.5834      1.00000
    303      -4.5696      1.00000
    304      -4.5545      1.00000
    305      -4.5340      1.00000
    306      -4.5275      1.00000
    307      -4.4735      1.00000
    308      -4.4679      1.00000
    309      -4.4503      1.00000
    310      -4.4303      1.00000
    311      -4.4104      1.00000
    312      -4.3992      1.00000
    313      -4.3668      1.00000
    314      -4.3320      1.00000
    315      -4.3131      1.00000
    316      -4.2457      1.00000
    317      -4.2327      1.00000
    318      -4.2225      1.00000
    319      -4.1601      1.00000
    320      -4.1298      1.00000
    321      -4.1226      1.00000
    322      -4.0783      1.00000
    323      -4.0689      1.00000
    324      -4.0577      1.00000
    325      -4.0231      1.00000
    326      -3.9947      1.00000
    327      -3.9790      1.00000
    328      -3.9584      1.00000
    329      -3.9470      1.00000
    330      -3.9245      1.00000
    331      -3.9144      1.00000
    332      -3.8935      1.00000
    333      -3.8730      1.00000
    334      -3.8557      1.00000
    335      -3.8283      1.00000
    336      -3.8063      1.00000
    337      -3.7824      1.00000
    338      -3.7362      1.00000
    339      -3.7315      1.00000
    340      -3.6627      1.00000
    341      -3.6462      1.00000
    342      -3.6364      1.00000
    343      -3.6217      1.00000
    344      -3.6024      1.00000
    345      -3.5696      1.00000
    346      -3.5414      1.00000
    347      -3.5062      1.00000
    348      -3.4964      1.00000
    349      -3.4518      1.00000
    350      -3.4390      1.00000
    351      -3.4146      1.00000
    352      -3.3966      1.00000
    353      -3.3275      1.00000
    354      -3.2972      1.00000
    355      -3.2846      1.00000
    356      -3.2307      1.00000
    357      -3.2164      1.00000
    358      -3.2110      1.00000
    359      -3.1500      1.00000
    360      -3.1297      1.00000
    361      -3.1175      1.00000
    362      -3.0871      1.00000
    363      -3.0492      1.00000
    364      -3.0340      1.00000
    365      -3.0211      1.00000
    366      -2.9786      1.00000
    367      -2.9504      1.00000
    368      -2.9416      1.00000
    369      -2.8670      1.00000
    370      -2.8326      1.00000
    371      -2.8079      1.00000
    372      -2.7389      1.00000
    373      -2.5600      1.00000
    374      -2.4756      1.00000
    375      -2.2705      1.00000
    376      -2.2161      1.00000
    377      -2.1454      1.00000
    378      -2.0496      1.00000
    379      -2.0210      1.00000
    380      -1.9567      1.00000
    381       0.8375      1.00000
    382       0.8747      1.00000
    383       0.8794      1.00000
    384       0.9241      1.00000
    385       1.0547      1.00000
    386       2.7818      0.00000
    387       3.7163      0.00000
    388       4.3638      0.00000
    389       4.4864      0.00000
    390       4.8861      0.00000
    391       4.9842      0.00000
    392       5.0361      0.00000
    393       5.0954      0.00000
    394       5.1620      0.00000
    395       5.4515      0.00000
    396       5.5341      0.00000
    397       5.6285      0.00000
    398       5.7231      0.00000
    399       5.7694      0.00000
    400       5.8269      0.00000
    401       5.9061      0.00000
    402       5.9152      0.00000
    403       5.9722      0.00000
    404       6.0118      0.00000
    405       6.0580      0.00000
    406       6.0808      0.00000
    407       6.2144      0.00000
    408       6.2854      0.00000
    409       6.4888      0.00000
    410       6.5192      0.00000
    411       6.5343      0.00000
    412       6.5975      0.00000
    413       6.6733      0.00000
    414       6.7105      0.00000
    415       6.7474      0.00000
    416       6.7890      0.00000
    417       6.8406      0.00000
    418       6.8618      0.00000
    419       6.8878      0.00000
    420       6.9066      0.00000
    421       6.9281      0.00000
    422       6.9812      0.00000
    423       7.0038      0.00000
    424       7.0259      0.00000
    425       7.0499      0.00000
    426       7.0940      0.00000
    427       7.1249      0.00000
    428       7.1428      0.00000
    429       7.1879      0.00000
    430       7.2019      0.00000
    431       7.2233      0.00000
    432       7.2463      0.00000
    433       7.2999      0.00000
    434       7.3088      0.00000
    435       7.3286      0.00000
    436       7.3509      0.00000
    437       7.3619      0.00000
    438       7.4003      0.00000
    439       7.4528      0.00000
    440       7.4653      0.00000
    441       7.4874      0.00000
    442       7.4996      0.00000
    443       7.5321      0.00000
    444       7.5805      0.00000
    445       7.5978      0.00000
    446       7.6075      0.00000
    447       7.6454      0.00000
    448       7.6576      0.00000
    449       7.7300      0.00000
    450       7.7365      0.00000
    451       7.7754      0.00000
    452       7.7898      0.00000
    453       7.8152      0.00000
    454       7.8303      0.00000
    455       7.8622      0.00000
    456       7.9254      0.00000
    457       7.9330      0.00000
    458       7.9566      0.00000
    459       7.9953      0.00000
    460       8.0331      0.00000
    461       8.0382      0.00000
    462       8.0608      0.00000
    463       8.0835      0.00000
    464       8.0916      0.00000
    465       8.1128      0.00000
    466       8.1746      0.00000
    467       8.2040      0.00000
    468       8.2196      0.00000
    469       8.2604      0.00000
    470       8.2923      0.00000
    471       8.3184      0.00000
    472       8.3405      0.00000
    473       8.3704      0.00000
    474       8.4027      0.00000
    475       8.4145      0.00000
    476       8.4787      0.00000
    477       8.4817      0.00000
    478       8.5226      0.00000
    479       8.5473      0.00000
    480       8.5899      0.00000
    481       8.6227      0.00000
    482       8.6311      0.00000
    483       8.6728      0.00000
    484       8.7075      0.00000
    485       8.7435      0.00000
    486       8.7529      0.00000
    487       8.7720      0.00000
    488       8.8393      0.00000
    489       8.8439      0.00000
    490       8.9157      0.00000
    491       8.9298      0.00000
    492       8.9822      0.00000
    493       9.0259      0.00000
    494       9.0330      0.00000
    495       9.0457      0.00000
    496       9.0938      0.00000
    497       9.1006      0.00000
    498       9.1233      0.00000
    499       9.1528      0.00000
    500       9.1875      0.00000
    501       9.1989      0.00000
    502       9.2673      0.00000
    503       9.3162      0.00000
    504       9.3169      0.00000
    505       9.3669      0.00000
    506       9.3673      0.00000
    507       9.3897      0.00000
    508       9.4600      0.00000
    509       9.4664      0.00000
    510       9.5216      0.00000
    511       9.5581      0.00000
    512       9.5955      0.00000
    513       9.6451      0.00000
    514       9.6714      0.00000
    515       9.6846      0.00000
    516       9.7413      0.00000
    517       9.7991      0.00000
    518       9.8226      0.00000
    519       9.8743      0.00000
    520       9.8929      0.00000
 Fermi energy:         1.7904741969

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -139.2487      1.00000
      2    -139.2406      1.00000
      3    -139.0307      1.00000
      4    -138.7869      1.00000
      5    -138.7655      1.00000
      6    -138.1889      1.00000
      7    -138.0887      1.00000
      8    -137.9947      1.00000
      9    -112.6637      1.00000
     10    -106.9107      1.00000
     11    -106.6569      1.00000
     12    -106.3472      1.00000
     13    -106.2732      1.00000
     14    -106.1654      1.00000
     15    -106.0203      1.00000
     16    -105.9901      1.00000
     17    -105.9410      1.00000
     18    -105.5703      1.00000
     19    -105.5327      1.00000
     20    -105.4254      1.00000
     21    -105.3478      1.00000
     22    -105.3101      1.00000
     23    -105.2918      1.00000
     24     -93.5017      1.00000
     25     -93.4883      1.00000
     26     -93.4693      1.00000
     27     -93.4690      1.00000
     28     -93.4244      1.00000
     29     -93.4162      1.00000
     30     -93.2754      1.00000
     31     -93.2586      1.00000
     32     -93.2109      1.00000
     33     -93.0406      1.00000
     34     -93.0184      1.00000
     35     -93.0090      1.00000
     36     -92.9915      1.00000
     37     -92.9614      1.00000
     38     -92.9333      1.00000
     39     -92.4603      1.00000
     40     -92.3937      1.00000
     41     -92.3591      1.00000
     42     -92.3519      1.00000
     43     -92.3111      1.00000
     44     -92.2651      1.00000
     45     -92.2416      1.00000
     46     -92.2052      1.00000
     47     -92.1552      1.00000
     48     -68.6106      1.00000
     49     -68.5902      1.00000
     50     -68.5500      1.00000
     51     -66.6522      1.00000
     52     -66.6394      1.00000
     53     -66.6274      1.00000
     54     -66.4021      1.00000
     55     -66.3834      1.00000
     56     -66.3701      1.00000
     57     -66.1047      1.00000
     58     -66.0815      1.00000
     59     -66.0397      1.00000
     60     -66.0337      1.00000
     61     -65.9971      1.00000
     62     -65.9759      1.00000
     63     -65.9191      1.00000
     64     -65.8948      1.00000
     65     -65.8705      1.00000
     66     -65.7892      1.00000
     67     -65.7530      1.00000
     68     -65.7418      1.00000
     69     -65.7247      1.00000
     70     -65.7174      1.00000
     71     -65.7045      1.00000
     72     -65.6800      1.00000
     73     -65.6711      1.00000
     74     -65.6346      1.00000
     75     -65.3445      1.00000
     76     -65.3116      1.00000
     77     -65.2996      1.00000
     78     -65.2754      1.00000
     79     -65.2361      1.00000
     80     -65.2081      1.00000
     81     -65.2058      1.00000
     82     -65.1602      1.00000
     83     -65.1069      1.00000
     84     -65.0961      1.00000
     85     -65.0931      1.00000
     86     -65.0924      1.00000
     87     -65.0771      1.00000
     88     -65.0527      1.00000
     89     -65.0227      1.00000
     90     -65.0226      1.00000
     91     -64.9680      1.00000
     92     -64.9569      1.00000
     93     -25.4904      1.00000
     94     -25.3844      1.00000
     95     -25.2827      1.00000
     96     -24.6030      1.00000
     97     -24.5911      1.00000
     98     -24.5512      1.00000
     99     -24.4073      1.00000
    100     -24.3681      1.00000
    101     -24.3317      1.00000
    102     -24.2055      1.00000
    103     -24.1757      1.00000
    104     -24.1307      1.00000
    105     -23.8461      1.00000
    106     -23.6740      1.00000
    107     -23.2664      1.00000
    108     -22.9367      1.00000
    109     -22.8987      1.00000
    110     -22.8363      1.00000
    111     -22.6949      1.00000
    112     -22.6884      1.00000
    113     -22.5872      1.00000
    114     -22.4965      1.00000
    115     -22.4658      1.00000
    116     -22.4409      1.00000
    117     -22.3840      1.00000
    118     -22.3444      1.00000
    119     -22.2772      1.00000
    120     -22.2612      1.00000
    121     -22.1819      1.00000
    122     -22.1480      1.00000
    123     -22.1415      1.00000
    124     -22.0865      1.00000
    125     -22.0603      1.00000
    126     -22.0522      1.00000
    127     -22.0254      1.00000
    128     -21.9898      1.00000
    129     -21.9489      1.00000
    130     -21.9340      1.00000
    131     -21.9207      1.00000
    132     -21.8738      1.00000
    133     -21.8550      1.00000
    134     -21.8228      1.00000
    135     -21.8023      1.00000
    136     -21.7228      1.00000
    137     -21.7200      1.00000
    138     -21.6769      1.00000
    139     -21.6211      1.00000
    140     -21.5923      1.00000
    141     -21.5221      1.00000
    142     -21.5141      1.00000
    143     -21.4564      1.00000
    144     -21.4373      1.00000
    145     -21.3869      1.00000
    146     -21.3283      1.00000
    147     -21.2483      1.00000
    148     -21.2233      1.00000
    149     -21.1283      1.00000
    150     -20.9751      1.00000
    151     -20.6998      1.00000
    152     -20.6806      1.00000
    153     -20.5785      1.00000
    154     -20.4960      1.00000
    155     -20.4840      1.00000
    156     -20.4392      1.00000
    157     -20.2320      1.00000
    158     -20.2061      1.00000
    159     -20.1287      1.00000
    160     -19.8817      1.00000
    161     -19.8187      1.00000
    162     -18.5657      1.00000
    163     -18.5449      1.00000
    164     -18.4632      1.00000
    165     -13.8812      1.00000
    166     -13.5545      1.00000
    167     -13.4250      1.00000
    168     -12.6677      1.00000
    169     -12.5268      1.00000
    170     -12.4154      1.00000
    171     -12.2505      1.00000
    172     -11.7366      1.00000
    173     -11.6286      1.00000
    174     -11.5627      1.00000
    175     -11.4792      1.00000
    176     -11.3409      1.00000
    177     -11.2243      1.00000
    178     -10.9234      1.00000
    179     -10.8282      1.00000
    180     -10.6071      1.00000
    181     -10.4998      1.00000
    182     -10.4262      1.00000
    183     -10.2150      1.00000
    184     -10.1017      1.00000
    185     -10.0418      1.00000
    186     -10.0253      1.00000
    187      -9.9491      1.00000
    188      -9.8725      1.00000
    189      -9.8156      1.00000
    190      -9.7361      1.00000
    191      -9.6957      1.00000
    192      -9.6444      1.00000
    193      -9.5768      1.00000
    194      -9.5105      1.00000
    195      -9.4535      1.00000
    196      -9.4123      1.00000
    197      -9.2905      1.00000
    198      -9.2685      1.00000
    199      -9.1711      1.00000
    200      -9.1580      1.00000
    201      -9.0610      1.00000
    202      -9.0269      1.00000
    203      -8.9894      1.00000
    204      -8.9623      1.00000
    205      -8.8469      1.00000
    206      -8.7800      1.00000
    207      -8.7159      1.00000
    208      -8.6690      1.00000
    209      -8.6282      1.00000
    210      -8.5966      1.00000
    211      -8.5931      1.00000
    212      -8.5499      1.00000
    213      -8.5278      1.00000
    214      -8.5051      1.00000
    215      -8.4201      1.00000
    216      -8.3218      1.00000
    217      -8.2573      1.00000
    218      -8.1846      1.00000
    219      -8.0008      1.00000
    220      -7.8025      1.00000
    221      -7.7422      1.00000
    222      -7.7085      1.00000
    223      -7.5754      1.00000
    224      -7.4827      1.00000
    225      -7.3999      1.00000
    226      -7.3083      1.00000
    227      -7.2523      1.00000
    228      -7.1716      1.00000
    229      -7.1591      1.00000
    230      -7.0355      1.00000
    231      -6.9316      1.00000
    232      -6.8773      1.00000
    233      -6.8643      1.00000
    234      -6.7602      1.00000
    235      -6.7453      1.00000
    236      -6.6628      1.00000
    237      -6.5762      1.00000
    238      -6.5709      1.00000
    239      -6.5487      1.00000
    240      -6.5329      1.00000
    241      -6.5039      1.00000
    242      -6.4433      1.00000
    243      -6.4178      1.00000
    244      -6.3949      1.00000
    245      -6.3837      1.00000
    246      -6.3587      1.00000
    247      -6.3362      1.00000
    248      -6.2996      1.00000
    249      -6.2748      1.00000
    250      -6.2622      1.00000
    251      -6.2543      1.00000
    252      -6.2173      1.00000
    253      -6.1917      1.00000
    254      -6.1534      1.00000
    255      -6.1441      1.00000
    256      -6.1002      1.00000
    257      -6.0755      1.00000
    258      -6.0198      1.00000
    259      -5.9946      1.00000
    260      -5.9542      1.00000
    261      -5.9399      1.00000
    262      -5.8895      1.00000
    263      -5.8137      1.00000
    264      -5.7492      1.00000
    265      -5.7200      1.00000
    266      -5.6994      1.00000
    267      -5.6839      1.00000
    268      -5.6783      1.00000
    269      -5.6471      1.00000
    270      -5.6095      1.00000
    271      -5.5368      1.00000
    272      -5.5177      1.00000
    273      -5.4747      1.00000
    274      -5.4462      1.00000
    275      -5.3393      1.00000
    276      -5.2997      1.00000
    277      -5.2610      1.00000
    278      -5.2348      1.00000
    279      -5.1898      1.00000
    280      -5.1612      1.00000
    281      -5.1483      1.00000
    282      -5.1292      1.00000
    283      -5.0782      1.00000
    284      -5.0703      1.00000
    285      -5.0556      1.00000
    286      -5.0251      1.00000
    287      -5.0078      1.00000
    288      -4.9525      1.00000
    289      -4.9466      1.00000
    290      -4.9306      1.00000
    291      -4.8904      1.00000
    292      -4.8809      1.00000
    293      -4.8543      1.00000
    294      -4.8243      1.00000
    295      -4.8038      1.00000
    296      -4.7844      1.00000
    297      -4.7625      1.00000
    298      -4.7159      1.00000
    299      -4.6972      1.00000
    300      -4.6418      1.00000
    301      -4.6281      1.00000
    302      -4.6080      1.00000
    303      -4.5773      1.00000
    304      -4.5629      1.00000
    305      -4.5351      1.00000
    306      -4.5279      1.00000
    307      -4.4742      1.00000
    308      -4.4703      1.00000
    309      -4.4514      1.00000
    310      -4.4312      1.00000
    311      -4.4139      1.00000
    312      -4.3999      1.00000
    313      -4.3676      1.00000
    314      -4.3328      1.00000
    315      -4.3152      1.00000
    316      -4.2478      1.00000
    317      -4.2337      1.00000
    318      -4.2270      1.00000
    319      -4.1637      1.00000
    320      -4.1345      1.00000
    321      -4.1259      1.00000
    322      -4.0821      1.00000
    323      -4.0706      1.00000
    324      -4.0593      1.00000
    325      -4.0265      1.00000
    326      -3.9959      1.00000
    327      -3.9799      1.00000
    328      -3.9609      1.00000
    329      -3.9501      1.00000
    330      -3.9252      1.00000
    331      -3.9159      1.00000
    332      -3.8953      1.00000
    333      -3.8747      1.00000
    334      -3.8583      1.00000
    335      -3.8296      1.00000
    336      -3.8070      1.00000
    337      -3.7861      1.00000
    338      -3.7376      1.00000
    339      -3.7320      1.00000
    340      -3.6636      1.00000
    341      -3.6518      1.00000
    342      -3.6373      1.00000
    343      -3.6223      1.00000
    344      -3.6037      1.00000
    345      -3.5739      1.00000
    346      -3.5431      1.00000
    347      -3.5116      1.00000
    348      -3.4987      1.00000
    349      -3.4561      1.00000
    350      -3.4403      1.00000
    351      -3.4161      1.00000
    352      -3.3991      1.00000
    353      -3.3295      1.00000
    354      -3.2996      1.00000
    355      -3.2854      1.00000
    356      -3.2336      1.00000
    357      -3.2176      1.00000
    358      -3.2129      1.00000
    359      -3.1514      1.00000
    360      -3.1340      1.00000
    361      -3.1214      1.00000
    362      -3.0911      1.00000
    363      -3.0501      1.00000
    364      -3.0357      1.00000
    365      -3.0229      1.00000
    366      -2.9795      1.00000
    367      -2.9541      1.00000
    368      -2.9427      1.00000
    369      -2.8712      1.00000
    370      -2.8333      1.00000
    371      -2.8093      1.00000
    372      -2.7399      1.00000
    373      -2.5610      1.00000
    374      -2.4761      1.00000
    375      -2.2707      1.00000
    376      -2.2161      1.00000
    377      -2.1456      1.00000
    378      -2.0496      1.00000
    379      -2.0210      1.00000
    380      -1.9567      1.00000
    381       0.6618      1.00000
    382       0.6854      1.00000
    383       0.7071      1.00000
    384       0.7337      1.00000
    385       0.7476      1.00000
    386       1.4661      1.00000
    387       3.6227      0.00000
    388       4.3407      0.00000
    389       4.4507      0.00000
    390       4.7252      0.00000
    391       4.8977      0.00000
    392       5.0038      0.00000
    393       5.0401      0.00000
    394       5.0962      0.00000
    395       5.4135      0.00000
    396       5.4518      0.00000
    397       5.4771      0.00000
    398       5.5620      0.00000
    399       5.7367      0.00000
    400       5.7700      0.00000
    401       5.8867      0.00000
    402       5.9061      0.00000
    403       5.9588      0.00000
    404       6.0085      0.00000
    405       6.0449      0.00000
    406       6.0706      0.00000
    407       6.2021      0.00000
    408       6.2368      0.00000
    409       6.4075      0.00000
    410       6.4205      0.00000
    411       6.4928      0.00000
    412       6.5683      0.00000
    413       6.5969      0.00000
    414       6.6640      0.00000
    415       6.7204      0.00000
    416       6.7844      0.00000
    417       6.8168      0.00000
    418       6.8533      0.00000
    419       6.8576      0.00000
    420       6.8945      0.00000
    421       6.9143      0.00000
    422       6.9671      0.00000
    423       6.9795      0.00000
    424       7.0145      0.00000
    425       7.0326      0.00000
    426       7.1071      0.00000
    427       7.1072      0.00000
    428       7.1313      0.00000
    429       7.1668      0.00000
    430       7.1897      0.00000
    431       7.2051      0.00000
    432       7.2288      0.00000
    433       7.2770      0.00000
    434       7.2899      0.00000
    435       7.3189      0.00000
    436       7.3341      0.00000
    437       7.3522      0.00000
    438       7.3912      0.00000
    439       7.4353      0.00000
    440       7.4607      0.00000
    441       7.4614      0.00000
    442       7.4933      0.00000
    443       7.5155      0.00000
    444       7.5454      0.00000
    445       7.5816      0.00000
    446       7.6016      0.00000
    447       7.6323      0.00000
    448       7.6416      0.00000
    449       7.7129      0.00000
    450       7.7217      0.00000
    451       7.7633      0.00000
    452       7.7691      0.00000
    453       7.8074      0.00000
    454       7.8185      0.00000
    455       7.8581      0.00000
    456       7.8791      0.00000
    457       7.9279      0.00000
    458       7.9350      0.00000
    459       7.9842      0.00000
    460       7.9877      0.00000
    461       8.0146      0.00000
    462       8.0387      0.00000
    463       8.0599      0.00000
    464       8.0877      0.00000
    465       8.0927      0.00000
    466       8.1624      0.00000
    467       8.1947      0.00000
    468       8.2080      0.00000
    469       8.2452      0.00000
    470       8.2758      0.00000
    471       8.2880      0.00000
    472       8.3118      0.00000
    473       8.3429      0.00000
    474       8.3808      0.00000
    475       8.3997      0.00000
    476       8.4802      0.00000
    477       8.4956      0.00000
    478       8.5041      0.00000
    479       8.5095      0.00000
    480       8.5817      0.00000
    481       8.6017      0.00000
    482       8.6261      0.00000
    483       8.6476      0.00000
    484       8.7038      0.00000
    485       8.7190      0.00000
    486       8.7324      0.00000
    487       8.7603      0.00000
    488       8.8307      0.00000
    489       8.8315      0.00000
    490       8.9027      0.00000
    491       8.9197      0.00000
    492       8.9633      0.00000
    493       8.9903      0.00000
    494       9.0065      0.00000
    495       9.0461      0.00000
    496       9.0777      0.00000
    497       9.0872      0.00000
    498       9.1120      0.00000
    499       9.1439      0.00000
    500       9.1812      0.00000
    501       9.1899      0.00000
    502       9.2549      0.00000
    503       9.2721      0.00000
    504       9.3045      0.00000
    505       9.3537      0.00000
    506       9.3739      0.00000
    507       9.3774      0.00000
    508       9.4555      0.00000
    509       9.4738      0.00000
    510       9.5087      0.00000
    511       9.5448      0.00000
    512       9.5868      0.00000
    513       9.6397      0.00000
    514       9.6650      0.00000
    515       9.6711      0.00000
    516       9.7212      0.00000
    517       9.7955      0.00000
    518       9.8220      0.00000
    519       9.8683      0.00000
    520       9.8856      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
-79.978  15.775 -16.167  -0.006   0.017   0.031  -0.005   0.015
 15.775   3.761  -6.486   0.001  -0.003  -0.005   0.000  -0.002
-16.167  -6.486  15.927   0.003   0.015  -0.016   0.002   0.011
 -0.006   0.001   0.003 -72.336   0.002   0.007 -63.091   0.004
  0.017  -0.003   0.015   0.002 -72.326   0.009   0.004 -63.076
  0.031  -0.005  -0.016   0.007   0.009 -72.331   0.004   0.001
 -0.005   0.000   0.002 -63.091   0.004   0.004 -55.076   0.005
  0.015  -0.002   0.011   0.004 -63.076   0.001   0.005 -55.059
  0.026  -0.003  -0.010   0.004   0.001 -63.077   0.002  -0.005
 -0.001   0.002  -0.007   9.148  -0.018   0.025   5.512  -0.019
  0.012   0.000  -0.004  -0.018   9.090   0.077  -0.019   5.448
  0.010  -0.006   0.025   0.025   0.077   9.048   0.027   0.083
  0.006  -0.013   0.014   0.041  -0.003  -0.003   0.038  -0.003
  0.003   0.010  -0.011   0.004  -0.004  -0.003   0.002  -0.003
  0.005   0.003  -0.006   0.006   0.004  -0.025   0.006   0.003
  0.006  -0.040   0.045  -0.003   0.030   0.016  -0.003   0.027
  0.005   0.026  -0.031   0.011   0.006   0.033   0.011   0.006
 -0.024   0.006   0.025  -0.025   0.001   0.003  -0.021   0.001
  0.011  -0.004  -0.018  -0.005   0.003   0.001  -0.004   0.002
 -0.000  -0.001  -0.003  -0.003  -0.006   0.016  -0.003  -0.005
 -0.062   0.018   0.076   0.001  -0.021  -0.010   0.001  -0.018
  0.035  -0.011  -0.049  -0.005  -0.003  -0.023  -0.004  -0.002
  0.039   0.015  -0.008  -0.008  -0.001   0.002  -0.012  -0.001
 -0.026  -0.012   0.007   0.013   0.002  -0.001   0.013   0.002
 -0.005  -0.003   0.002  -0.002   0.014   0.004  -0.003   0.014
  0.117   0.050  -0.029  -0.001  -0.009   0.016  -0.001  -0.012
 -0.074  -0.034   0.018  -0.003   0.001  -0.007  -0.005   0.001
  0.002   0.001  -0.002   0.015   0.004  -0.010   0.012   0.003
 -0.001  -0.001  -0.001  -0.016  -0.009   0.010  -0.012  -0.007
  0.001   0.000  -0.002   0.006   0.007  -0.000   0.005   0.006
 -0.001  -0.001  -0.001  -0.005  -0.001   0.018  -0.004  -0.001
 -0.002  -0.001  -0.000  -0.000  -0.025   0.005  -0.000  -0.019
  0.003   0.002   0.001  -0.001   0.021  -0.027  -0.001   0.016
 -0.002  -0.001   0.000   0.004  -0.005   0.021   0.003  -0.003
 -0.005  -0.002  -0.002  -0.020  -0.010   0.016  -0.025  -0.010
  0.003  -0.000   0.001   0.017   0.016  -0.022   0.024   0.018
 -0.003  -0.001  -0.000  -0.010  -0.013   0.004  -0.011  -0.014
  0.003   0.000   0.001   0.008   0.005  -0.028   0.009   0.004
  0.004   0.000   0.001   0.004   0.036  -0.017   0.003   0.044
 -0.007  -0.001  -0.002  -0.002  -0.041   0.049  -0.000  -0.044
  0.004   0.001   0.001   0.000   0.013  -0.038  -0.003   0.012
 pseudopotential strength for first ion, spin component:           2
-80.019  15.793 -16.150  -0.008   0.010   0.042  -0.007   0.008
 15.793   3.735  -6.569   0.002   0.002  -0.011   0.002   0.002
-16.150  -6.569  15.470  -0.003  -0.003   0.017  -0.002   0.000
 -0.008   0.002  -0.003 -72.400   0.014  -0.004 -63.136   0.012
  0.010   0.002  -0.003   0.014 -72.339  -0.019   0.012 -63.085
  0.042  -0.011   0.017  -0.004  -0.019 -72.330  -0.003  -0.016
 -0.007   0.002  -0.002 -63.136   0.012  -0.003 -55.111   0.010
  0.008   0.002   0.000   0.012 -63.085  -0.016   0.010 -55.069
  0.038  -0.011   0.007  -0.003  -0.016 -63.077  -0.002  -0.013
 -0.008  -0.001   0.003   9.109   0.007  -0.003   5.460   0.005
 -0.010  -0.008   0.027   0.007   9.144  -0.011   0.005   5.488
  0.048   0.008  -0.043  -0.003  -0.011   9.145  -0.001  -0.006
 -0.005   0.001  -0.012   0.041  -0.001  -0.007   0.036  -0.001
  0.016  -0.003   0.011   0.003  -0.006  -0.001   0.003  -0.005
  0.016  -0.004   0.007   0.005   0.005  -0.023   0.005   0.004
 -0.023   0.004  -0.038  -0.001   0.039   0.005  -0.001   0.032
  0.039  -0.007   0.030   0.008   0.001   0.038   0.008   0.002
 -0.001  -0.003   0.017  -0.031  -0.002   0.010  -0.030  -0.001
 -0.011   0.004  -0.012  -0.002   0.007  -0.002   0.000   0.006
 -0.016   0.004   0.000  -0.003  -0.004   0.017  -0.003  -0.001
  0.006  -0.012   0.049  -0.002  -0.039   0.009  -0.001  -0.035
 -0.025   0.011  -0.035  -0.002   0.005  -0.037  -0.003   0.003
  0.003   0.008  -0.005   0.024   0.004  -0.012   0.020   0.004
  0.007  -0.006   0.005  -0.003  -0.009   0.004  -0.003  -0.008
  0.015  -0.000   0.002   0.000  -0.002  -0.011  -0.000  -0.003
  0.005   0.024  -0.015   0.004   0.041  -0.024   0.004   0.038
  0.015  -0.017   0.014  -0.003  -0.010   0.037  -0.004  -0.011
  0.003   0.000  -0.009   0.004  -0.001   0.001   0.003  -0.001
 -0.002  -0.000   0.007  -0.003   0.001  -0.000  -0.001   0.001
  0.001   0.000  -0.003   0.001   0.000   0.001   0.001   0.000
 -0.003  -0.000   0.009  -0.001   0.001   0.001  -0.001   0.001
 -0.003  -0.000   0.010   0.001  -0.001  -0.002   0.001   0.000
  0.005   0.000  -0.016  -0.002   0.001   0.001  -0.002  -0.000
 -0.003  -0.000   0.008   0.001   0.001   0.001   0.001   0.001
 -0.005  -0.005   0.001  -0.020   0.006  -0.005  -0.019   0.005
  0.003   0.003  -0.000   0.013  -0.006   0.002   0.013  -0.004
 -0.003  -0.002   0.001  -0.010  -0.004  -0.004  -0.009  -0.004
  0.004   0.005  -0.001   0.004  -0.013  -0.002   0.004  -0.011
  0.005   0.005  -0.002  -0.004   0.006   0.010  -0.004   0.007
 -0.008  -0.008   0.001   0.012  -0.002  -0.007   0.010  -0.003
  0.005   0.004  -0.000  -0.006  -0.008  -0.008  -0.006  -0.007
 total augmentation occupancy for first ion, spin component:           1
  2.002   0.007   0.005  -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
  0.007   1.059  -0.001   0.010   0.053  -0.138  -0.011  -0.057   0.148   0.000   0.002  -0.005   0.055  -0.046  -0.010   0.182
  0.005  -0.001   0.000  -0.000  -0.001   0.001   0.000   0.001  -0.001  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.010  -0.000   2.003   0.039  -0.065  -0.024  -0.041   0.070   0.002   0.001  -0.002   0.040  -0.005   0.020  -0.020
  0.000   0.053  -0.001   0.039   2.120  -0.175  -0.041  -0.148   0.186   0.001   0.005  -0.004  -0.018   0.014  -0.005  -0.042
  0.001  -0.138   0.001  -0.065  -0.175   2.264   0.070   0.186  -0.302  -0.002  -0.004   0.009   0.032  -0.018  -0.028   0.095
  0.000  -0.011   0.000  -0.024  -0.041   0.070   0.051   0.044  -0.074  -0.001  -0.001   0.002  -0.044   0.006  -0.022   0.022
 -0.000  -0.057   0.001  -0.041  -0.148   0.186   0.044   0.183  -0.198  -0.001  -0.005   0.005   0.020  -0.016   0.006   0.045
 -0.001   0.148  -0.001   0.070   0.186  -0.302  -0.074  -0.198   0.348   0.002   0.005  -0.009  -0.035   0.019   0.030  -0.103
 -0.000   0.000  -0.000   0.002   0.001  -0.002  -0.001  -0.001   0.002   0.000   0.000  -0.000   0.002  -0.001   0.001  -0.001
 -0.000   0.002  -0.000   0.001   0.005  -0.004  -0.001  -0.005   0.005   0.000   0.000  -0.000  -0.001   0.000  -0.001  -0.001
  0.000  -0.005   0.000  -0.002  -0.004   0.009   0.002   0.005  -0.009  -0.000  -0.000   0.000   0.001  -0.001  -0.001   0.003
  0.000   0.055  -0.000   0.040  -0.018   0.032  -0.044   0.020  -0.035   0.002  -0.001   0.001   1.995   0.004  -0.001  -0.013
 -0.000  -0.046   0.000  -0.005   0.014  -0.018   0.006  -0.016   0.019  -0.001   0.000  -0.001   0.004   2.001   0.003   0.009
  0.000  -0.010   0.000   0.020  -0.005  -0.028  -0.022   0.006   0.030   0.001  -0.001  -0.001  -0.001   0.003   2.003   0.001
  0.000   0.182  -0.000  -0.020  -0.042   0.095   0.022   0.045  -0.103  -0.001  -0.001   0.003  -0.013   0.009   0.001   1.966
 -0.000  -0.127   0.000   0.046   0.041  -0.029  -0.050  -0.045   0.031   0.002   0.001  -0.000   0.006  -0.008  -0.006   0.027
  0.000  -0.003  -0.000   0.004   0.004  -0.008  -0.005  -0.005   0.009   0.000   0.000  -0.000  -0.006   0.000   0.001   0.000
 -0.000   0.001   0.000  -0.002  -0.004   0.004   0.002   0.005  -0.005  -0.000  -0.000   0.000   0.000  -0.007  -0.002   0.000
  0.000  -0.002   0.000   0.000  -0.001  -0.001  -0.000   0.001   0.001   0.000  -0.000  -0.000   0.001  -0.002  -0.008   0.001
  0.000  -0.007  -0.000   0.004   0.017  -0.021  -0.005  -0.018   0.022   0.000   0.000  -0.001   0.000   0.000   0.001  -0.008
 -0.000   0.004   0.000  -0.003  -0.009   0.015   0.003   0.009  -0.016  -0.000  -0.000   0.000   0.001   0.001   0.002   0.000
  0.000  -0.000  -0.000   0.001   0.001  -0.001  -0.001  -0.001   0.001   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000  -0.000  -0.001   0.001   0.000   0.001  -0.001  -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  -0.001   0.000
  0.000  -0.001  -0.000   0.001   0.003  -0.003  -0.001  -0.003   0.003   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.001
 -0.000   0.000   0.000  -0.000  -0.001   0.002   0.000   0.001  -0.002  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000
 -0.001  -0.001   0.000  -0.004  -0.003   0.005   0.002   0.002  -0.004  -0.000  -0.000   0.000  -0.005  -0.001   0.001   0.000
  0.000  -0.000  -0.000   0.004   0.005  -0.005  -0.002  -0.004   0.004   0.000   0.000  -0.000   0.000  -0.004   0.000  -0.001
 -0.000  -0.001   0.000  -0.001  -0.002   0.000   0.000   0.001  -0.001  -0.000  -0.000   0.000   0.003   0.002   0.001   0.001
  0.000   0.000  -0.000   0.001   0.004  -0.008  -0.001  -0.003   0.005   0.000   0.000  -0.000  -0.000  -0.000   0.001   0.003
  0.001   0.000  -0.000   0.001   0.008  -0.004  -0.001  -0.005   0.004   0.000   0.000  -0.000  -0.001   0.001  -0.004  -0.000
 -0.001  -0.000   0.000  -0.001  -0.008   0.012   0.002   0.006  -0.009  -0.000  -0.000   0.000  -0.000  -0.001  -0.000  -0.002
  0.001   0.001  -0.000  -0.001   0.003  -0.006  -0.000  -0.002   0.004   0.000   0.000  -0.000  -0.002  -0.001  -0.002  -0.001
 -0.000   0.000   0.000  -0.001  -0.000   0.001   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   0.001   0.001  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.001   0.000  -0.000
 -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -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   0.002  -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  -0.001   0.002   0.000   0.000  -0.001  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.001
  0.000  -0.000  -0.000  -0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -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   0.001
 -0.000  -0.803   0.001  -0.050  -0.143   0.290   0.055   0.157  -0.317  -0.002  -0.004   0.009   0.056  -0.047  -0.024   0.183
  0.000   0.001  -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  -0.001
 -0.000  -0.050   0.000  -0.007  -0.008   0.017   0.006   0.011  -0.020  -0.000  -0.000   0.000   0.047  -0.023   0.002   0.007
 -0.000  -0.143   0.000  -0.008  -0.030   0.048   0.011   0.036  -0.058  -0.000  -0.001   0.001   0.008  -0.015  -0.021   0.076
  0.000   0.290  -0.000   0.017   0.048  -0.097  -0.020  -0.058   0.111   0.000   0.001  -0.002  -0.022   0.009  -0.016  -0.062
  0.000   0.055  -0.000   0.006   0.011  -0.020  -0.005  -0.013   0.024   0.000   0.000  -0.001  -0.051   0.025  -0.002  -0.008
  0.000   0.157  -0.000   0.011   0.036  -0.058  -0.013  -0.043   0.069   0.000   0.001  -0.002  -0.009   0.017   0.022  -0.082
 -0.000  -0.317   0.001  -0.020  -0.058   0.111   0.024   0.069  -0.128  -0.001  -0.002   0.004   0.024  -0.010   0.018   0.067
 -0.000  -0.002   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.001  -0.000  -0.000   0.000   0.002  -0.001   0.000   0.000
 -0.000  -0.004   0.000  -0.000  -0.001   0.001   0.000   0.001  -0.002  -0.000  -0.000   0.000   0.000  -0.001  -0.001   0.003
  0.000   0.009  -0.000   0.000   0.001  -0.002  -0.001  -0.002   0.004   0.000   0.000  -0.000  -0.001   0.000  -0.001  -0.002
  0.000   0.056  -0.000   0.047   0.008  -0.022  -0.051  -0.009   0.024   0.002   0.000  -0.001   0.003   0.003   0.001  -0.010
 -0.000  -0.047   0.000  -0.023  -0.015   0.009   0.025   0.017  -0.010  -0.001  -0.001   0.000   0.003   0.003  -0.002   0.009
 -0.000  -0.024   0.000   0.002  -0.021  -0.016  -0.002   0.022   0.018   0.000  -0.001  -0.001   0.001  -0.002   0.004   0.005
  0.001   0.183  -0.001   0.007   0.076  -0.062  -0.008  -0.082   0.067   0.000   0.003  -0.002  -0.010   0.009   0.005  -0.028
 -0.000  -0.130   0.001  -0.003  -0.020   0.067   0.003   0.022  -0.073  -0.000  -0.001   0.003   0.007  -0.007  -0.003   0.025
  0.000  -0.003   0.000  -0.001  -0.000   0.001   0.001   0.000  -0.001  -0.000  -0.000   0.000  -0.009   0.002  -0.001   0.001
 -0.000   0.003  -0.000   0.000   0.001  -0.001  -0.000  -0.001   0.001   0.000   0.000  -0.000   0.002  -0.007  -0.000  -0.000
 -0.000   0.003  -0.000   0.000   0.001  -0.000  -0.000  -0.001   0.001   0.000   0.000  -0.000  -0.001  -0.000  -0.009   0.001
  0.001  -0.011   0.000  -0.000  -0.002   0.003   0.000   0.002  -0.003  -0.000  -0.000   0.000   0.001  -0.000   0.001  -0.007
 -0.000   0.008  -0.000   0.000   0.001  -0.003  -0.000  -0.001   0.003   0.000   0.000  -0.000  -0.001   0.002   0.002  -0.001
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.001   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  -0.001  -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
 -0.001  -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   0.001
  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  -0.001
  0.000   0.002  -0.000  -0.003   0.000   0.000  -0.000  -0.001   0.001  -0.000   0.000  -0.000  -0.004   0.000  -0.000  -0.001
 -0.000  -0.002   0.000   0.003   0.000  -0.000   0.000   0.001  -0.001  -0.000  -0.000   0.000   0.002  -0.003  -0.000   0.001
  0.000   0.001  -0.000  -0.001  -0.001  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.001   0.002   0.001  -0.000
 -0.000  -0.002   0.000   0.001  -0.001  -0.001   0.000   0.001  -0.001  -0.000  -0.000   0.000   0.000  -0.001   0.002   0.003
 -0.000  -0.003   0.000  -0.001   0.003   0.001   0.000   0.001  -0.001  -0.000  -0.000   0.000   0.000  -0.000  -0.004   0.003
  0.000   0.004  -0.000   0.001  -0.001   0.001  -0.000  -0.001   0.002   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.005
 -0.000  -0.002   0.000  -0.001  -0.000  -0.002   0.000   0.001  -0.001  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.001
  0.000   0.000  -0.000  -0.001   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.001   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   0.001   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


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


    FORLOC:  cpu time      0.0042: real time      0.0043
    FORNL :  cpu time      0.2404: real time      0.2409
    STRESS:  cpu time      2.6172: real time      2.6234
    FORCOR:  cpu time      0.4081: real time      0.4091
    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  1029.95947  1029.95947  1029.95947
  Ewald    -866.00367   -51.00443 -7331.83285 -1126.91389 -1694.60345 -3160.80572
  Hartree 22039.18200 22875.06692 16622.24837 -1048.39510 -1598.76791 -2925.66042
  E(xc)   -4579.28573 -4579.80939 -4579.62113     0.51664     0.05021     0.27675
  Local  -36600.51378-38244.75595-24704.78583  2164.04768  3294.22252  6082.47035
  n-local   430.23062   435.09605   419.93001    -3.85396    -0.40460    -2.68333
  augment  3756.76541  3755.57786  3755.03927     2.59156    -0.26294     1.21848
  Kinetic 14789.72825 14780.24097 14788.15931    11.98433    -0.25619     5.20307
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.06256     0.37149    -0.90337    -0.02274    -0.02236     0.01918
  in kB       0.04510     0.26781    -0.65125    -0.01639    -0.01612     0.01383
  external pressure =       -0.11 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2222.45
      direct lattice vectors                 reciprocal lattice vectors
    13.883153199  0.036119695  0.094891098     0.071926923  0.041433093 -0.000727605
    -6.911558679 11.998185685 -0.007150284    -0.000214297  0.083222295 -0.000325095
     0.104640388  0.052314389 13.323176106    -0.000512397 -0.000250433  0.075062186

  length of vectors
    13.883524470 13.846521376 13.323689727     0.083010318  0.083223206  0.075064352


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.103E+04 0.260E+03 -.257E+03   0.104E+04 -.261E+03 0.255E+03   -.714E+01 0.987E+00 0.214E+01
   -.188E+01 -.122E+03 -.341E+03   0.125E+02 0.123E+03 0.340E+03   -.106E+02 -.787E+00 0.641E+00
   -.124E+03 -.320E+03 -.176E+03   0.128E+03 0.328E+03 0.178E+03   -.462E+01 -.767E+01 -.216E+01
   -.190E+01 -.143E+03 -.385E+03   -.537E+01 0.137E+03 0.386E+03   0.724E+01 0.616E+01 -.913E+00
   -.335E+03 0.171E+02 -.255E+03   0.324E+03 -.171E+02 0.252E+03   0.111E+02 0.659E-01 0.271E+01
   0.249E+03 0.179E+01 0.301E+03   -.259E+03 -.156E+01 -.304E+03   0.910E+01 -.270E+00 0.260E+01
   0.207E+03 -.997E+02 0.319E+03   -.215E+03 0.100E+03 -.319E+03   0.864E+01 -.518E+00 0.929E+00
   0.280E+03 0.167E+03 0.410E+03   -.274E+03 -.157E+03 -.407E+03   -.535E+01 -.986E+01 -.343E+01
   0.435E+02 0.253E+03 0.302E+03   -.395E+02 -.243E+03 -.301E+03   -.400E+01 -.995E+01 -.884E+00
   -.121E+03 -.198E+03 -.185E+03   0.115E+03 0.207E+03 0.187E+03   0.593E+01 -.880E+01 -.172E+01
   0.309E+03 0.576E+02 -.245E+03   -.306E+03 -.582E+02 0.248E+03   -.326E+01 0.604E+00 -.302E+01
   -.106E+03 -.346E+03 0.227E+03   0.109E+03 0.342E+03 -.232E+03   -.383E+01 0.396E+01 0.464E+01
   0.239E+03 0.164E+02 -.107E+03   -.238E+03 -.222E+02 0.109E+03   -.102E+01 0.577E+01 -.209E+01
   0.822E+02 -.182E+03 0.162E+03   -.938E+02 0.183E+03 -.166E+03   0.116E+02 -.765E+00 0.399E+01
   -.161E+03 -.243E+03 0.239E+03   0.171E+03 0.239E+03 -.245E+03   -.956E+01 0.433E+01 0.665E+01
   0.173E+03 -.110E+03 0.264E+03   -.183E+03 0.115E+03 -.269E+03   0.972E+01 -.440E+01 0.522E+01
   0.174E+03 -.404E+02 0.284E+03   -.174E+03 0.450E+02 -.285E+03   -.182E+00 -.459E+01 0.173E+01
   0.176E+03 -.710E+02 -.128E+03   -.180E+03 0.658E+02 0.132E+03   0.413E+01 0.518E+01 -.396E+01
   -.128E+03 0.223E+03 -.198E+03   0.127E+03 -.219E+03 0.197E+03   0.794E+00 -.361E+01 0.347E+00
   -.145E+02 -.195E+03 -.277E+03   0.167E+02 0.205E+03 0.283E+03   -.213E+01 -.998E+01 -.567E+01
   0.109E+03 0.198E+03 0.146E+03   -.107E+03 -.198E+03 -.147E+03   -.130E+01 0.610E+00 0.379E+00
   -.471E+02 0.844E+02 -.398E+02   0.455E+02 -.828E+02 0.392E+02   0.163E+01 -.164E+01 0.607E+00
   -.232E+02 -.228E+03 -.203E+03   0.234E+02 0.239E+03 0.209E+03   -.200E+00 -.107E+02 -.558E+01
   0.156E+02 0.123E+03 0.105E+03   -.165E+02 -.117E+03 -.102E+03   0.986E+00 -.658E+01 -.342E+01
   -.998E+02 0.814E+01 -.925E+02   0.981E+02 -.481E+01 0.893E+02   0.176E+01 -.349E+01 0.333E+01
   -.882E+01 -.278E+02 0.364E+02   0.746E+01 0.290E+02 -.350E+02   0.142E+01 -.136E+01 -.150E+01
   -.278E+01 0.137E+03 0.978E+02   -.418E+00 -.136E+03 -.964E+02   0.335E+01 -.139E+01 -.152E+01
   -.373E+02 0.768E+02 0.812E+02   0.390E+02 -.714E+02 -.786E+02   -.177E+01 -.566E+01 -.279E+01
   -.978E+02 -.520E+01 -.116E+03   0.928E+02 0.829E+01 0.113E+03   0.520E+01 -.323E+01 0.319E+01
   -.122E+03 0.543E+02 -.825E+02   0.117E+03 -.503E+02 0.787E+02   0.556E+01 -.410E+01 0.411E+01
   0.115E+03 0.109E+01 0.790E+02   -.115E+03 -.146E+01 -.785E+02   0.172E+00 0.418E+00 -.527E+00
   -.152E+03 -.229E+02 0.680E+02   0.152E+03 0.197E+02 -.657E+02   -.380E-01 0.335E+01 -.244E+01
   0.112E+03 0.105E+03 -.102E+03   -.113E+03 -.107E+03 0.100E+03   0.530E+00 0.208E+01 0.230E+01
   0.529E+02 -.651E+02 -.111E+03   -.536E+02 0.660E+02 0.111E+03   0.741E+00 -.885E+00 -.375E+00
   0.355E+02 0.822E+02 -.732E+02   -.319E+02 -.815E+02 0.720E+02   -.379E+01 -.764E+00 0.127E+01
   -.140E+03 -.631E+02 0.998E+02   0.140E+03 0.574E+02 -.970E+02   -.805E-01 0.604E+01 -.272E+01
   0.109E+03 0.110E+03 0.188E+02   -.106E+03 -.111E+03 -.205E+02   -.308E+01 0.185E+01 0.190E+01
   -.120E+03 0.119E+03 -.309E+03   0.136E+03 -.102E+03 0.336E+03   -.164E+02 -.173E+02 -.264E+02
   0.126E+02 0.217E+03 -.383E+03   -.450E+01 -.212E+03 0.414E+03   -.806E+01 -.494E+01 -.309E+02
   0.163E+03 -.217E+03 -.337E+03   -.173E+03 0.231E+03 0.349E+03   0.107E+02 -.138E+02 -.118E+02
   -.115E+03 0.687E+01 0.326E+03   0.112E+03 0.204E+02 -.350E+03   0.349E+01 -.273E+02 0.242E+02
   0.218E+03 -.253E+03 0.376E+03   -.227E+03 0.273E+03 -.390E+03   0.895E+01 -.198E+02 0.143E+02
   0.576E+02 -.242E+03 -.266E+03   -.702E+02 0.259E+03 0.278E+03   0.127E+02 -.170E+02 -.118E+02
   -.165E+03 -.195E+02 0.284E+03   0.161E+03 0.461E+02 -.307E+03   0.368E+01 -.266E+02 0.235E+02
   -.864E+02 -.188E+03 -.210E+03   0.629E+02 0.204E+03 0.223E+03   0.236E+02 -.162E+02 -.135E+02
   0.151E+03 -.109E+03 0.159E+03   -.176E+03 0.100E+03 -.167E+03   0.251E+02 0.928E+01 0.804E+01
   0.125E+03 -.194E+03 0.337E+03   -.133E+03 0.212E+03 -.351E+03   0.738E+01 -.183E+02 0.137E+02
   -.347E+02 0.127E+03 -.222E+03   0.440E+02 -.117E+03 0.252E+03   -.932E+01 -.102E+02 -.299E+02
   -.138E+03 0.356E+02 0.312E+03   0.139E+03 -.139E+02 -.337E+03   -.605E+00 -.218E+02 0.251E+02
   0.490E+02 0.101E+03 -.322E+03   -.697E+02 -.855E+02 0.347E+03   0.208E+02 -.153E+02 -.248E+02
   -.159E+03 0.116E+03 0.341E+03   0.147E+03 -.119E+03 -.370E+03   0.128E+02 0.303E+01 0.297E+02
   0.233E+02 0.102E+03 -.301E+03   -.427E+02 -.851E+02 0.328E+03   0.195E+02 -.170E+02 -.269E+02
   0.139E+03 0.181E+03 0.293E+03   -.120E+03 -.186E+03 -.320E+03   -.191E+02 0.506E+01 0.272E+02
   0.176E+03 0.416E+02 -.281E+03   -.175E+03 -.637E+02 0.300E+03   -.805E+00 0.222E+02 -.187E+02
   -.187E+03 0.600E+02 0.348E+03   0.173E+03 -.619E+02 -.378E+03   0.136E+02 0.193E+01 0.301E+02
   -.208E+03 -.406E+03 0.766E+02   0.217E+03 0.427E+03 -.818E+02   -.955E+01 -.203E+02 0.518E+01
   0.529E+02 -.325E+03 0.197E+02   -.391E+02 0.343E+03 -.427E+02   -.139E+02 -.190E+02 0.230E+02
   0.372E+03 0.316E+02 -.107E+03   -.399E+03 -.117E+02 0.110E+03   0.274E+02 -.200E+02 -.233E+01
   -.178E+03 0.290E+03 0.333E+02   0.198E+03 -.323E+03 -.371E+02   -.200E+02 0.330E+02 0.377E+01
   -.119E+03 -.504E+03 0.776E+02   0.121E+03 0.528E+03 -.823E+02   -.215E+01 -.247E+02 0.469E+01
   0.449E+03 -.106E+03 -.439E+02   -.472E+03 0.119E+03 0.504E+02   0.227E+02 -.130E+02 -.650E+01
   -.202E+03 0.199E+03 -.157E+02   0.222E+03 -.231E+03 0.129E+02   -.203E+02 0.318E+02 0.277E+01
   0.445E+03 -.162E+03 -.721E+01   -.469E+03 0.173E+03 0.107E+02   0.240E+02 -.108E+02 -.353E+01
   -.186E+03 0.346E+03 -.436E+02   0.185E+03 -.380E+03 0.378E+02   0.107E+01 0.347E+02 0.572E+01
   0.214E+03 -.389E+03 0.223E+02   -.224E+03 0.409E+03 -.228E+02   0.105E+02 -.192E+02 0.478E+00
   -.229E+03 0.373E+02 -.292E+03   0.250E+03 -.445E+02 0.300E+03   -.214E+02 0.719E+01 -.880E+01
   0.274E+03 -.242E+03 -.481E+01   -.272E+03 0.273E+03 0.164E+02   -.187E+01 -.313E+02 -.116E+02
   0.190E+03 -.383E+03 -.407E+02   -.202E+03 0.402E+03 0.416E+02   0.115E+02 -.192E+02 -.906E+00
   -.320E+03 -.894E+02 -.876E+02   0.352E+03 0.974E+02 0.107E+03   -.320E+02 -.798E+01 -.193E+02
   -.415E+03 0.713E+02 -.193E+03   0.444E+03 -.573E+02 0.202E+03   -.289E+02 -.140E+02 -.979E+01
   0.212E+03 0.373E+03 0.281E+03   -.240E+03 -.391E+03 -.291E+03   0.283E+02 0.179E+02 0.980E+01
   0.204E+03 0.304E+03 0.996E+02   -.236E+03 -.316E+03 -.103E+03   0.326E+02 0.117E+02 0.388E+01
   0.811E+02 0.386E+03 0.156E+03   -.106E+03 -.407E+03 -.161E+03   0.252E+02 0.212E+02 0.499E+01
   -.448E+02 -.859E+02 -.362E+03   0.229E+02 0.889E+02 0.389E+03   0.219E+02 -.307E+01 -.266E+02
   -.115E+03 -.964E+02 -.515E+03   0.126E+03 0.100E+03 0.541E+03   -.111E+02 -.360E+01 -.265E+02
   0.209E+03 0.625E+02 -.357E+03   -.208E+03 -.856E+02 0.384E+03   -.103E+01 0.232E+02 -.272E+02
   0.205E+03 0.259E+03 0.319E+03   -.192E+03 -.278E+03 -.339E+03   -.131E+02 0.188E+02 0.197E+02
   -.175E+03 -.157E+03 0.315E+03   0.196E+03 0.146E+03 -.342E+03   -.210E+02 0.112E+02 0.263E+02
   0.220E+03 0.124E+03 -.168E+03   -.221E+03 -.149E+03 0.195E+03   0.107E+01 0.250E+02 -.270E+02
   0.514E+02 0.136E+03 0.267E+03   -.296E+02 -.146E+03 -.286E+03   -.218E+02 0.105E+02 0.189E+02
   0.120E+03 0.990E+01 -.320E+03   -.118E+03 -.317E+02 0.346E+03   -.256E+01 0.219E+02 -.260E+02
   -.599E+02 0.952E+02 0.218E+03   0.546E+02 -.723E+02 -.240E+03   0.522E+01 -.230E+02 0.224E+02
   -.145E+03 -.138E+03 0.345E+03   0.166E+03 0.124E+03 -.374E+03   -.209E+02 0.140E+02 0.286E+02
   -.146E+03 -.108E+03 -.449E+03   0.155E+03 0.106E+03 0.474E+03   -.905E+01 0.206E+01 -.247E+02
   0.151E+03 0.274E+03 0.305E+03   -.140E+03 -.292E+03 -.324E+03   -.110E+02 0.174E+02 0.192E+02
   0.133E+03 0.710E+02 0.511E+03   -.136E+03 -.802E+02 -.536E+03   0.390E+01 0.918E+01 0.258E+02
   -.206E+03 -.135E+03 -.382E+03   0.213E+03 0.116E+03 0.405E+03   -.645E+01 0.189E+02 -.234E+02
   0.128E+03 0.356E+02 0.497E+03   -.133E+03 -.426E+02 -.523E+03   0.513E+01 0.704E+01 0.262E+02
   0.609E+02 -.835E+02 0.351E+03   -.751E+02 0.682E+02 -.379E+03   0.143E+02 0.153E+02 0.277E+02
   -.978E+02 0.133E+03 -.264E+03   0.117E+03 -.118E+03 0.281E+03   -.197E+02 -.152E+02 -.162E+02
   -.328E+03 -.119E+02 -.303E+03   0.338E+03 -.727E+01 0.326E+03   -.102E+02 0.193E+02 -.231E+02
   0.424E+02 -.400E+02 0.498E+02   -.377E+02 0.313E+02 -.263E+02   -.469E+01 0.870E+01 -.236E+02
   0.189E+02 0.148E+02 0.797E+01   -.130E+02 -.241E+02 -.112E+02   -.595E+01 0.936E+01 0.326E+01
   0.201E+03 0.230E+03 0.457E+02   -.212E+03 -.240E+03 -.197E+02   0.117E+02 0.983E+01 -.261E+02
   -.248E+03 -.123E+03 -.668E+02   0.258E+03 0.127E+03 0.400E+02   -.996E+01 -.466E+01 0.269E+02
   0.169E+03 0.210E+03 0.105E+03   -.178E+03 -.215E+03 -.791E+02   0.847E+01 0.436E+01 -.256E+02
   0.142E+03 0.165E+03 0.577E+02   -.154E+03 -.174E+03 -.336E+02   0.123E+02 0.916E+01 -.241E+02
   -.259E+03 -.212E+01 0.183E+02   0.281E+03 0.489E+01 0.156E+01   -.216E+02 -.278E+01 -.200E+02
   -.249E+03 -.562E+02 -.300E+02   0.256E+03 0.607E+02 0.135E+01   -.708E+01 -.456E+01 0.286E+02
   -.185E+01 -.436E+02 0.341E+02   0.696E+01 0.338E+02 -.331E+02   -.511E+01 0.986E+01 -.106E+01
   0.146E+03 0.582E+02 -.649E+02   -.139E+03 -.593E+02 0.384E+02   -.775E+01 0.115E+01 0.266E+02
   -.264E+02 0.170E+03 0.367E+02   0.370E+02 -.182E+03 -.357E+02   -.106E+02 0.117E+02 -.952E+00
   0.191E+03 0.501E+02 0.613E-01   -.188E+03 -.512E+02 -.252E+02   -.288E+01 0.115E+01 0.253E+02
   0.104E+03 0.111E+02 -.562E+02   -.102E+03 -.117E+02 0.314E+02   -.239E+01 0.619E+00 0.248E+02
   -.145E+03 0.265E+03 -.653E+02   0.154E+03 -.288E+03 0.442E+02   -.896E+01 0.231E+02 0.211E+02
   -.231E+03 0.299E+03 0.130E+02   0.242E+03 -.315E+03 -.131E+02   -.113E+02 0.164E+02 0.794E-01
   -.138E+03 -.118E+03 0.315E+02   0.136E+03 0.114E+03 -.473E+01   0.160E+01 0.418E+01 -.268E+02
   -.353E+02 -.134E+03 -.141E+03   0.354E+02 0.140E+03 0.120E+03   -.933E-01 -.534E+01 0.213E+02
   -.128E+03 -.129E+03 0.734E+02   0.126E+03 0.125E+03 -.449E+02   0.159E+01 0.397E+01 -.287E+02
 -----------------------------------------------------------------------------------------------
   -.962E+01 0.204E+02 -.179E+01   0.135E-11 0.284E-12 -.128E-11   0.959E+01 -.205E+02 0.162E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.20604      3.76153      9.69549        -0.028787     -0.014026      0.221401
     -1.49575     10.49931     10.47918        -0.005853      0.011878     -0.012832
      5.38958      6.65562      6.03199         0.014085      0.010746      0.003712
      1.75604      5.46879     10.35375        -0.024831     -0.015025     -0.025012
      8.55294      1.56573      6.12338        -0.007286      0.020906      0.015317
     -1.41805     10.72929      7.31358         0.010044     -0.040484     -0.017278
      5.38643      6.60865      2.85594        -0.016984     -0.004916     -0.028417
      1.52486      5.52755      7.21134        -0.001473      0.025287     -0.032913
      8.52199      1.40660      3.01408        -0.020550     -0.019522     -0.010376
     -1.44913      2.69178      1.57889        -0.016901     -0.030487      0.005296
     -1.40712      5.41545     10.48474         0.005974      0.007630      0.019042
      3.03016      8.23788      7.15599         0.013656     -0.010786      0.036821
      5.41359      1.56473      6.24275        -0.035432     -0.038689      0.046644
     10.88100      0.19430     11.80371         0.022763     -0.001528     -0.066360
     10.01595      4.17314      2.80939         0.012857      0.001927     -0.003594
     -2.94202      8.12716      7.15119        -0.028157     -0.029425     -0.014871
      4.06084      3.92463      2.76046        -0.027901     -0.015147     -0.003350
      5.28999      9.39100      1.66844         0.004913      0.028140      0.024823
     -3.67710     11.91715      1.52544         0.006691      0.014633      0.022509
      1.49846     10.80256     10.66097        -0.002714     -0.007286      0.013714
      8.52400      9.29377     11.85863         0.015789      0.020267     -0.020752
      1.72603      2.75571     11.72570        -0.005704     -0.026287     -0.044323
      8.42281      6.72286      6.23689        -0.001891     -0.008690      0.016034
     -1.50631      5.35928      7.28099         0.001445      0.017581     -0.035333
      8.46793      9.31471      1.63523        -0.014992      0.000403      0.007381
     -3.75885     11.99961     11.70908        -0.000556     -0.013044      0.015921
      5.48308      1.21049      3.01680        -0.006152      0.019101      0.016616
      5.39869      9.43564     11.78637         0.023238      0.010491     -0.020769
      3.15790      8.16543     10.39902        -0.013087      0.008073      0.009293
     10.11425      4.13353      6.06876        -0.063239      0.063293      0.123651
     -1.28944      2.64787     11.67895         0.002566      0.024765      0.027255
      1.57941     10.90141      7.39940        -0.000446      0.004124      0.005646
     -3.02915      7.95791     10.39716         0.016725      0.005945     -0.036024
      1.58734      2.56211      1.64114         0.034956      0.004893     -0.040571
     10.85730      0.11823      1.73334        -0.000597     -0.021166     -0.038243
      8.38020      6.71960      2.96578        -0.077117      0.060744      0.151072
      3.79498      4.11504      5.98924        -0.000698      0.046336      0.053276
     11.66363      1.25856      2.32275         0.020660     -0.013040      0.015339
     -2.24981      9.14546     11.05433         0.019153     -0.000387     -0.004116
      0.24813      5.80853     10.72340        -0.004862     -0.021710      0.134555
     -1.96560      6.66467      6.70961         0.006053      0.001446     -0.019097
      1.82162      7.02608      6.81307         0.016989     -0.000206     -0.056059
      7.08129      2.02329      6.46822         0.003759     -0.001476      0.003479
      4.91960     10.76371     11.26527         0.025678     -0.018185     -0.026329
      7.02765      9.67775      1.92790         0.009862     -0.011308      0.000092
     -4.81658     10.90268     11.56228         0.014409      0.003703     -0.019892
      8.85765      2.88707      2.58295         0.007407      0.016923      0.009204
      4.55960      5.30360      6.59210        -0.005011      0.004197      0.014572
      5.04372      2.52141      2.37354         0.003378     -0.035786     -0.031742
      2.27318      9.20868     11.02158         0.006205     -0.013733      0.005997
      0.17549     10.80669      6.77169         0.015737      0.029121     -0.027885
      9.26028      5.18906      6.71043         0.048734     -0.073928     -0.020401
      0.11968      2.59000     11.06709        -0.017388      0.035960      0.036423
      2.17152      1.19070      2.01491        -0.019759      0.017743      0.022223
      6.98924      6.67471      2.32293         0.006450     -0.002693     -0.037119
     11.52144      4.07047      2.08455         0.007012      0.006334      0.005881
     -2.56218     11.71281     10.77804        -0.004319     -0.002429     -0.010991
     -1.92301      3.99630     11.33135        -0.012618     -0.017795     -0.028127
     -2.28725      4.16988      6.56720         0.005631     -0.001366     -0.015587
      4.49692      7.92534      6.35751         0.005025      0.027802      0.007077
      4.88709      0.17208      7.07375        -0.003728     -0.034748      0.049732
      4.60800      8.26677     11.04417         0.014481      0.009395     -0.023559
      4.74577      8.00250      2.46807        -0.008935      0.028246      0.007288
      4.73037      0.03135      2.40751         0.031727      0.007866     -0.010259
     -4.52685      7.98546      6.62980        -0.001394      0.011453     -0.011276
      2.43182      4.18864     11.04992        -0.003832     -0.008187     -0.040246
      2.43428      3.67121      2.24405        -0.049562     -0.005029     -0.050436
      9.30378      0.08439     11.26567        -0.009740      0.018605      0.011595
      8.95307      8.16422      2.60709        -0.009174     -0.006828      0.011559
      9.06888      0.30381      7.04531        -0.015126      0.010368     -0.027049
      2.29303      4.37152      6.31794         0.017734      0.002716      0.037136
     -4.49718      8.13949     10.76817        -0.001451     -0.015747      0.008590
      9.37091      0.26780      2.18970        -0.004937     -0.005093      0.009413
      0.18560      2.66121      2.19952        -0.070333      0.005935      0.012249
     -0.12853     10.69348     11.22384        -0.010956     -0.000009     -0.002970
     -2.49407      6.67892     11.00794         0.022031      0.003115      0.014618
     -0.04162      5.08275      6.89390        -0.010519      0.008211     -0.006971
      2.46413      9.85413      6.76087         0.010242     -0.013688      0.013933
      4.25450      2.83272      6.63916        -0.016961     -0.009233      0.050254
      6.84575      9.17505     11.42522         0.009322      0.011377      0.012327
      4.43757     10.78066      2.26094        -0.012369      0.032949      0.036598
      2.60376      1.32629     11.25630        -0.026962     -0.003897     -0.035043
      9.27381      5.70861      2.31549         0.058897     -0.064205     -0.005465
      6.79799      6.62077      6.74350        -0.017676      0.008763      0.016618
      6.97631      0.98134      2.66987         0.035699     -0.025304     -0.049445
     -2.08684      9.50104      6.58234        -0.029071     -0.006071     -0.007370
      2.71593      6.75347     10.80655        -0.028502     -0.015389     -0.034842
      4.73628      5.35528      2.14217         0.005926     -0.020711     -0.047897
     11.75517      1.56518     11.17855         0.007950      0.001466     -0.028488
     -4.47014     10.40490      1.86370        -0.011288      0.006883      0.003466
      9.66866      2.72527      6.51588         0.007840     -0.001773     -0.004716
     -1.19342      2.47730     13.18390         0.042054      0.001348      0.007967
     -1.32858     10.39983      8.89985        -0.028272      0.032715      0.021923
     -1.71561      5.17572      8.75782         0.038261      0.005516      0.010620
      3.31624      8.28161      8.91050        -0.026204     -0.042369      0.012735
      5.28988      1.24212      4.51237         0.016877      0.015404      0.001373
      5.14667      9.25767     13.26498         0.025728     -0.007388      0.033251
     -3.24451     12.04227     13.14162        -0.000221      0.005585     -0.012747
     10.21923      4.24378      4.58558        -0.006162     -0.004578     -0.115178
      5.50588      6.40547      4.44275         0.018612     -0.006340     -0.055400
     -2.82204      7.98928      8.91041         0.006166      0.014295      0.038652
      1.86670      5.25931      8.74993         0.037452     -0.016423      0.005101
      3.94816      4.03507      4.49829        -0.009103      0.015667     -0.003628
     10.90051      0.11336      0.22456         0.006306      0.016455     -0.009231
      8.63668      8.79576      0.21660        -0.018575      0.001054     -0.020833
      8.77985      1.14047      4.58987        -0.002544      0.016771     -0.038675
      1.51301     10.77262      8.89103         0.023017     -0.015970     -0.006692
      1.59708      2.71467      0.12512         0.013104      0.007393     -0.016263
      8.35822      6.62328      4.45534         0.041630     -0.010414     -0.104222
 -----------------------------------------------------------------------------------
    total drift:                               -0.028680     -0.085601     -0.177385


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1006.18615721 eV

  energy  without entropy=    -1006.18615721  energy(sigma->0) =    -1006.18615721
 
 d Force = 0.3552924E-01[ 0.847E-03, 0.702E-01]  d Energy = 0.3458589E-01 0.943E-03
 d Force =-0.9352070E+01[-0.953E+01,-0.917E+01]  d Ewald  =-0.1055491E+02 0.120E+01


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


    POTLOK:  cpu time      2.2180: real time      2.2233


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


 stress matrix after NEB project (eV)
      0.06256     -0.02278      0.01918
     -0.02274      0.37149     -0.01982
      0.02032     -0.02236     -0.90337
  FORCES: max atom, RMS     0.223704    0.052700
  FORCE total and by dimension    0.550208    0.221401
  Stress total and by dimension    0.980159    0.903373


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


    WAVPRE:  cpu time      0.0188: real time      0.0191
    FEWALD:  cpu time      0.0018: real time      0.0018
    GENKIN:  cpu time      0.0020: real time      0.0020

 real space projection operators:
  total allocation   :      43069.20 KBytes
  max/ min on nodes  :       1521.05        919.02

    ORTHCH:  cpu time      0.1542: real time      0.1545
    POTLOK:  cpu time      2.2290: real time      2.2342
    EDDIAG:  cpu time      0.4653: real time      0.4664
     LOOP+:  cpu time    462.7680: real time    464.0023


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




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


    TRIAL :  cpu time      2.5484: real time      2.5544
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.5558: real time      2.5618

 eigenvalue-minimisations  :  2950
 total energy-change (2. order) : 0.2589291E-01  (-0.1142626E+01)
 number of electron     771.0000102 magnetization      -1.0000000
 augmentation part      164.2041541 magnetization       0.0078818

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.22195589
  Ewald energy   TEWEN  =     -8266.67192136
  -Hartree energ DENC   =    -61525.51139335
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.59171430
  PAW double counting   =     84669.16921445   -92102.66361774
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21598.57305801
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.16026421 eV

  energy without entropy =    -1006.16026421  energy(sigma->0) =    -1006.16026421


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




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


    TRIAL :  cpu time      3.0594: real time      3.0667
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.0608: real time      3.0680

 eigenvalue-minimisations  :  3430
 total energy-change (2. order) :-0.2933636E-01  (-0.2933630E-01)
 number of electron     771.0000102 magnetization      -1.0000000
 augmentation part      164.2041541 magnetization       0.0078818

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.22195589
  Ewald energy   TEWEN  =     -8266.67192136
  -Hartree energ DENC   =    -61525.51139335
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.59171430
  PAW double counting   =     84669.16921445   -92102.66361774
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21598.60239437
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.18960058 eV

  energy without entropy =    -1006.18960058  energy(sigma->0) =    -1006.18960058


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




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


    TRIAL :  cpu time      3.1768: real time      3.1843
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.1778: real time      3.1856

 eigenvalue-minimisations  :  3770
 total energy-change (2. order) :-0.3813978E-02  (-0.3813977E-02)
 number of electron     771.0000102 magnetization      -1.0000000
 augmentation part      164.2041541 magnetization       0.0078818

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.22195589
  Ewald energy   TEWEN  =     -8266.67192136
  -Hartree energ DENC   =    -61525.51139335
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.59171430
  PAW double counting   =     84669.16921445   -92102.66361774
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21598.60620835
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.19341455 eV

  energy without entropy =    -1006.19341455  energy(sigma->0) =    -1006.19341455


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




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


    TRIAL :  cpu time      3.0367: real time      3.0439
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.0382: real time      3.0455

 eigenvalue-minimisations  :  3600
 total energy-change (2. order) :-0.1883595E-03  (-0.1883616E-03)
 number of electron     771.0000102 magnetization      -1.0000000
 augmentation part      164.2041541 magnetization       0.0078818

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.22195589
  Ewald energy   TEWEN  =     -8266.67192136
  -Hartree energ DENC   =    -61525.51139335
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.59171430
  PAW double counting   =     84669.16921445   -92102.66361774
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21598.60639671
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.19360291 eV

  energy without entropy =    -1006.19360291  energy(sigma->0) =    -1006.19360291


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




--------------------------------------- Iteration      4(   5)  ---------------------------------------


    TRIAL :  cpu time      3.1292: real time      3.1365
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1394: real time      0.1398
    --------------------------------------------
      LOOP:  cpu time      3.2699: real time      3.2777

 eigenvalue-minimisations  :  3850
 total energy-change (2. order) :-0.3457074E-04  (-0.3456857E-04)
 number of electron     771.0000086 magnetization      -1.0000000
 augmentation part      164.2050455 magnetization       0.0057182

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.22195589
  Ewald energy   TEWEN  =     -8266.67192136
  -Hartree energ DENC   =    -61525.51139335
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.59171430
  PAW double counting   =     84669.16921445   -92102.66361774
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21598.60643128
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.19363748 eV

  energy without entropy =    -1006.19363748  energy(sigma->0) =    -1006.19363748


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




--------------------------------------- Iteration      4(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4326: real time      0.4336
    SETDIJ:  cpu time      1.7490: real time      1.7532
    TRIAL :  cpu time      1.6897: real time      1.6939
    CORREC:  cpu time      3.0085: real time      3.0159
    CHARGE:  cpu time      0.1453: real time      0.1456
    --------------------------------------------
      LOOP:  cpu time      7.0261: real time      7.0434

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2487172E-02  (-0.4458859E-03)
 number of electron     771.0000086 magnetization      -1.0000000
 augmentation part      164.2103756 magnetization       0.0054748

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.22195589
  Ewald energy   TEWEN  =     -8266.67192136
  -Hartree energ DENC   =    -61512.18585994
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.94524445
  PAW double counting   =     84679.85647645   -92113.68583390
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.94805350
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.19115031 eV

  energy without entropy =    -1006.19115031  energy(sigma->0) =    -1006.19115031


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




--------------------------------------- Iteration      4(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4385: real time      0.4395
    SETDIJ:  cpu time      1.7494: real time      1.7535
    TRIAL :  cpu time      1.7557: real time      1.7601
    CORREC:  cpu time      3.1308: real time      3.1385
    CHARGE:  cpu time      0.1375: real time      0.1379
    --------------------------------------------
      LOOP:  cpu time      7.2130: real time      7.2307

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4300616E-03  (-0.1845203E-02)
 number of electron     771.0000086 magnetization      -1.0000000
 augmentation part      164.2155157 magnetization       0.0040116

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.22195589
  Ewald energy   TEWEN  =     -8266.67192136
  -Hartree energ DENC   =    -61513.42114750
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.99892014
  PAW double counting   =     84680.61675212   -92114.91844518
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21609.29453607
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.19158037 eV

  energy without entropy =    -1006.19158037  energy(sigma->0) =    -1006.19158037


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




--------------------------------------- Iteration      4(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4140: real time      0.4150
    SETDIJ:  cpu time      1.8304: real time      1.8347
    TRIAL :  cpu time      1.7784: real time      1.7829
    CORREC:  cpu time      3.1763: real time      3.1841
    CHARGE:  cpu time      0.1678: real time      0.1682
    --------------------------------------------
      LOOP:  cpu time      7.3677: real time      7.3880

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1858691E-02  (-0.4749384E-03)
 number of electron     771.0000086 magnetization      -1.0000000
 augmentation part      164.2185371 magnetization       0.0046217

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.22195589
  Ewald energy   TEWEN  =     -8266.67192136
  -Hartree energ DENC   =    -61517.87681503
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.26939525
  PAW double counting   =     84673.65610147   -92107.56456439
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.50443249
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.19343907 eV

  energy without entropy =    -1006.19343907  energy(sigma->0) =    -1006.19343907


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




--------------------------------------- Iteration      4(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4505: real time      0.4515
    SETDIJ:  cpu time      1.8295: real time      1.8368
    TRIAL :  cpu time      2.3404: real time      2.3476
    CORREC:  cpu time      3.1098: real time      3.1174
    CHARGE:  cpu time      0.1661: real time      0.1665
    --------------------------------------------
      LOOP:  cpu time      7.8976: real time      7.9213

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5143021E-03  (-0.2454482E-03)
 number of electron     771.0000086 magnetization      -1.0000000
 augmentation part      164.2231338 magnetization       0.0056307

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.22195589
  Ewald energy   TEWEN  =     -8266.67192136
  -Hartree energ DENC   =    -61518.93585585
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.33485771
  PAW double counting   =     84671.60358861   -92105.42298305
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.60043692
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.19395337 eV

  energy without entropy =    -1006.19395337  energy(sigma->0) =    -1006.19395337


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




--------------------------------------- Iteration      4(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4856: real time      0.4868
    SETDIJ:  cpu time      1.8756: real time      1.8800
    TRIAL :  cpu time      1.6846: real time      1.6889
    CORREC:  cpu time      3.0765: real time      3.0840
    CHARGE:  cpu time      0.1461: real time      0.1465
    --------------------------------------------
      LOOP:  cpu time      7.2694: real time      7.2874

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2469352E-03  (-0.2875260E-03)
 number of electron     771.0000086 magnetization      -1.0000000
 augmentation part      164.2256604 magnetization       0.0065226

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.22195589
  Ewald energy   TEWEN  =     -8266.67192136
  -Hartree energ DENC   =    -61519.46173439
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.35967096
  PAW double counting   =     84671.23779920   -92105.22125197
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.93556023
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.19420030 eV

  energy without entropy =    -1006.19420030  energy(sigma->0) =    -1006.19420030


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




--------------------------------------- Iteration      4(  11)  ---------------------------------------


    POTLOK:  cpu time      0.4316: real time      0.4327
    SETDIJ:  cpu time      1.8116: real time      1.8159
    TRIAL :  cpu time      1.7454: real time      1.7498
    CORREC:  cpu time      3.0655: real time      3.0729
    CHARGE:  cpu time      0.1369: real time      0.1372
    --------------------------------------------
      LOOP:  cpu time      7.1918: real time      7.2098

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2603087E-03  (-0.2519285E-03)
 number of electron     771.0000086 magnetization      -1.0000000
 augmentation part      164.2269308 magnetization       0.0063813

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.22195589
  Ewald energy   TEWEN  =     -8266.67192136
  -Hartree energ DENC   =    -61519.07359995
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.33488449
  PAW double counting   =     84671.09197415   -92105.03237197
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.34222347
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.19446061 eV

  energy without entropy =    -1006.19446061  energy(sigma->0) =    -1006.19446061


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




--------------------------------------- Iteration      4(  12)  ---------------------------------------


    POTLOK:  cpu time      0.4153: real time      0.4163
    SETDIJ:  cpu time      1.7891: real time      1.7934
    TRIAL :  cpu time      1.7359: real time      1.7403
    CORREC:  cpu time      3.1502: real time      3.1579
    CHARGE:  cpu time      0.1676: real time      0.1680
    --------------------------------------------
      LOOP:  cpu time      7.2594: real time      7.2773

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2017200E-03  (-0.1441058E-03)
 number of electron     771.0000086 magnetization      -1.0000000
 augmentation part      164.2209582 magnetization       0.0052502

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.22195589
  Ewald energy   TEWEN  =     -8266.67192136
  -Hartree energ DENC   =    -61519.06522814
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.32242846
  PAW double counting   =     84671.89675683   -92105.93720389
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.23829172
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.19466233 eV

  energy without entropy =    -1006.19466233  energy(sigma->0) =    -1006.19466233


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




--------------------------------------- Iteration      4(  13)  ---------------------------------------


    POTLOK:  cpu time      0.4504: real time      0.4515
    SETDIJ:  cpu time      1.8062: real time      1.8104
    TRIAL :  cpu time      1.8157: real time      1.8202
    CORREC:  cpu time      3.1231: real time      3.1308
    CHARGE:  cpu time      0.1462: real time      0.1466
    --------------------------------------------
      LOOP:  cpu time      7.3429: real time      7.3608

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9626758E-04  (-0.1051078E-03)
 number of electron     771.0000086 magnetization      -1.0000000
 augmentation part      164.2129727 magnetization       0.0046935

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.22195589
  Ewald energy   TEWEN  =     -8266.67192136
  -Hartree energ DENC   =    -61518.96038439
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30964646
  PAW double counting   =     84672.68264766   -92106.57877214
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.47477232
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.19475860 eV

  energy without entropy =    -1006.19475860  energy(sigma->0) =    -1006.19475860


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




--------------------------------------- Iteration      4(  14)  ---------------------------------------


    POTLOK:  cpu time      0.4471: real time      0.4481
    SETDIJ:  cpu time      1.8033: real time      1.8076
    TRIAL :  cpu time      1.6871: real time      1.6914
    CORREC:  cpu time      3.0153: real time      3.0227
    CHARGE:  cpu time      0.1366: real time      0.1369
    --------------------------------------------
      LOOP:  cpu time      7.0902: real time      7.1079

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7473283E-04  (-0.9347588E-04)
 number of electron     771.0000086 magnetization      -1.0000000
 augmentation part      164.2063499 magnetization       0.0048512

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.22195589
  Ewald energy   TEWEN  =     -8266.67192136
  -Hartree energ DENC   =    -61518.71634314
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.29478992
  PAW double counting   =     84673.08240803   -92106.73108338
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.95148088
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.19483333 eV

  energy without entropy =    -1006.19483333  energy(sigma->0) =    -1006.19483333


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




--------------------------------------- Iteration      4(  15)  ---------------------------------------


    POTLOK:  cpu time      0.4254: real time      0.4264
    SETDIJ:  cpu time      1.7856: real time      1.7898
    TRIAL :  cpu time      1.6974: real time      1.7017
    CORREC:  cpu time      3.0834: real time      3.0910
    CHARGE:  cpu time      0.1381: real time      0.1384
    --------------------------------------------
      LOOP:  cpu time      7.1305: real time      7.1485

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7159055E-04  (-0.5366823E-04)
 number of electron     771.0000086 magnetization      -1.0000000
 augmentation part      164.2054237 magnetization       0.0057263

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.22195589
  Ewald energy   TEWEN  =     -8266.67192136
  -Hartree energ DENC   =    -61518.69747312
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.29030206
  PAW double counting   =     84673.57626669   -92107.12278253
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.06809415
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.19490492 eV

  energy without entropy =    -1006.19490492  energy(sigma->0) =    -1006.19490492


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




--------------------------------------- Iteration      4(  16)  ---------------------------------------


    POTLOK:  cpu time      0.4151: real time      0.4161
    SETDIJ:  cpu time      1.8079: real time      1.8122
    TRIAL :  cpu time      1.6825: real time      1.6867
    CORREC:  cpu time      3.1211: real time      3.1288
    CHARGE:  cpu time      0.1437: real time      0.1441
    --------------------------------------------
      LOOP:  cpu time      7.1714: real time      7.1891

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6574515E-04  (-0.1070270E-03)
 number of electron     771.0000086 magnetization      -1.0000000
 augmentation part      164.2058495 magnetization       0.0080903

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.22195589
  Ewald energy   TEWEN  =     -8266.67192136
  -Hartree energ DENC   =    -61518.72474657
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.29084418
  PAW double counting   =     84673.56826307   -92107.19432793
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.96187954
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.19497067 eV

  energy without entropy =    -1006.19497067  energy(sigma->0) =    -1006.19497067


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




--------------------------------------- Iteration      4(  17)  ---------------------------------------


    POTLOK:  cpu time      0.4534: real time      0.4545
    SETDIJ:  cpu time      1.7754: real time      1.7796
    TRIAL :  cpu time      1.8267: real time      1.8313
    CORREC:  cpu time      3.1219: real time      3.1296
    CHARGE:  cpu time      0.1383: real time      0.1386
    --------------------------------------------
      LOOP:  cpu time      7.3166: real time      7.3349

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8046220E-04  (-0.1259793E-03)
 number of electron     771.0000086 magnetization      -1.0000000
 augmentation part      164.2066846 magnetization       0.0069677

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.22195589
  Ewald energy   TEWEN  =     -8266.67192136
  -Hartree energ DENC   =    -61518.31034636
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.27617919
  PAW double counting   =     84672.19747624   -92106.00465824
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.18057808
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.19505113 eV

  energy without entropy =    -1006.19505113  energy(sigma->0) =    -1006.19505113


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




--------------------------------------- Iteration      4(  18)  ---------------------------------------


    POTLOK:  cpu time      0.4148: real time      0.4158
    SETDIJ:  cpu time      1.7988: real time      1.8030
    TRIAL :  cpu time      1.8738: real time      1.8785
    CORREC:  cpu time      3.0671: real time      3.0746
    CHARGE:  cpu time      0.1375: real time      0.1378
    --------------------------------------------
      LOOP:  cpu time      7.2932: real time      7.3109

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1174465E-03  (-0.5206670E-04)
 number of electron     771.0000086 magnetization      -1.0000000
 augmentation part      164.2060676 magnetization       0.0057195

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.22195589
  Ewald energy   TEWEN  =     -8266.67192136
  -Hartree energ DENC   =    -61518.55283851
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28591309
  PAW double counting   =     84672.38036787   -92106.24395969
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.89152747
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.19516858 eV

  energy without entropy =    -1006.19516858  energy(sigma->0) =    -1006.19516858


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




--------------------------------------- Iteration      4(  19)  ---------------------------------------


    POTLOK:  cpu time      0.4146: real time      0.4156
    SETDIJ:  cpu time      1.7936: real time      1.7979
    TRIAL :  cpu time      1.7491: real time      1.7535
    CORREC:  cpu time      3.0486: real time      3.0561
    CHARGE:  cpu time      0.1473: real time      0.1477
    --------------------------------------------
      LOOP:  cpu time      7.1542: real time      7.1721

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4245179E-04  (-0.1637079E-04)
 number of electron     771.0000086 magnetization      -1.0000000
 augmentation part      164.2055263 magnetization       0.0053198

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.22195589
  Ewald energy   TEWEN  =     -8266.67192136
  -Hartree energ DENC   =    -61518.54543121
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28639173
  PAW double counting   =     84672.18736603   -92105.94977612
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.00063760
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.19521103 eV

  energy without entropy =    -1006.19521103  energy(sigma->0) =    -1006.19521103


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




--------------------------------------- Iteration      4(  20)  ---------------------------------------


    POTLOK:  cpu time      0.4148: real time      0.4158
    SETDIJ:  cpu time      1.7963: real time      1.8006
    TRIAL :  cpu time      1.6858: real time      1.6900
    CORREC:  cpu time      3.0887: real time      3.0963
    CHARGE:  cpu time      0.1609: real time      0.1612
    --------------------------------------------
      LOOP:  cpu time      7.1480: real time      7.1654

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6114584E-05  (-0.8804725E-05)
 number of electron     771.0000086 magnetization      -1.0000000
 augmentation part      164.2056513 magnetization       0.0052839

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.22195589
  Ewald energy   TEWEN  =     -8266.67192136
  -Hartree energ DENC   =    -61518.50223451
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28575397
  PAW double counting   =     84671.95544938   -92105.62374837
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.13731374
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.19521714 eV

  energy without entropy =    -1006.19521714  energy(sigma->0) =    -1006.19521714


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




--------------------------------------- Iteration      4(  21)  ---------------------------------------


    POTLOK:  cpu time      0.4613: real time      0.4624
    SETDIJ:  cpu time      1.7873: real time      1.7915
    TRIAL :  cpu time      1.8771: real time      1.8818
    CORREC:  cpu time      3.1985: real time      3.2063
    CHARGE:  cpu time      0.1682: real time      0.1687
    --------------------------------------------
      LOOP:  cpu time      7.4935: real time      7.5119

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1298220E-05  (-0.3799200E-05)
 number of electron     771.0000086 magnetization      -1.0000000
 augmentation part      164.2059370 magnetization       0.0054243

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.22195589
  Ewald energy   TEWEN  =     -8266.67192136
  -Hartree energ DENC   =    -61518.55449105
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28890421
  PAW double counting   =     84671.85244586   -92105.49376345
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.11518755
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.19521584 eV

  energy without entropy =    -1006.19521584  energy(sigma->0) =    -1006.19521584


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




--------------------------------------- Iteration      4(  22)  ---------------------------------------


    POTLOK:  cpu time      0.4411: real time      0.4421
    SETDIJ:  cpu time      1.7903: real time      1.7945
    TRIAL :  cpu time      1.7783: real time      1.7827
    CORREC:  cpu time      3.0365: real time      3.0440
    CHARGE:  cpu time      0.1370: real time      0.1373
    --------------------------------------------
      LOOP:  cpu time      7.1841: real time      7.2020

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5251350E-06  (-0.2364427E-05)
 number of electron     771.0000086 magnetization      -1.0000000
 augmentation part      164.2060224 magnetization       0.0054992

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.22195589
  Ewald energy   TEWEN  =     -8266.67192136
  -Hartree energ DENC   =    -61518.60219597
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.29145013
  PAW double counting   =     84671.82970826   -92105.47908263
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.06197228
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.19521637 eV

  energy without entropy =    -1006.19521637  energy(sigma->0) =    -1006.19521637


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




--------------------------------------- Iteration      4(  23)  ---------------------------------------


    POTLOK:  cpu time      0.4123: real time      0.4132
    SETDIJ:  cpu time      1.8164: real time      1.8207
    TRIAL :  cpu time      1.8692: real time      1.8739
    CORREC:  cpu time      3.0782: real time      3.0858
    CHARGE:  cpu time      0.1691: real time      0.1695
    --------------------------------------------
      LOOP:  cpu time      7.3459: real time      7.3643

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4578033E-07  (-0.1757296E-05)
 number of electron     771.0000086 magnetization      -1.0000000
 augmentation part      164.2061581 magnetization       0.0055290

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.22195589
  Ewald energy   TEWEN  =     -8266.67192136
  -Hartree energ DENC   =    -61518.61506704
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.29259376
  PAW double counting   =     84671.77277333   -92105.41340615
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.05898645
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.19521642 eV

  energy without entropy =    -1006.19521642  energy(sigma->0) =    -1006.19521642


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




--------------------------------------- Iteration      4(  24)  ---------------------------------------


    POTLOK:  cpu time      0.4250: real time      0.4261
    SETDIJ:  cpu time      1.7964: real time      1.8007
    TRIAL :  cpu time      1.6916: real time      1.6958
    CORREC:  cpu time      3.0942: real time      3.1018
    CHARGE:  cpu time      0.1476: real time      0.1479
    --------------------------------------------
      LOOP:  cpu time      7.1558: real time      7.1735

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1860317E-06  (-0.1675725E-05)
 number of electron     771.0000086 magnetization      -1.0000000
 augmentation part      164.2062381 magnetization       0.0055478

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.22195589
  Ewald energy   TEWEN  =     -8266.67192136
  -Hartree energ DENC   =    -61518.64052851
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.29412269
  PAW double counting   =     84671.74352474   -92105.38402157
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.03518971
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.19521623 eV

  energy without entropy =    -1006.19521623  energy(sigma->0) =    -1006.19521623


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




--------------------------------------- Iteration      4(  25)  ---------------------------------------


    POTLOK:  cpu time      0.4844: real time      0.4855
    SETDIJ:  cpu time      1.8303: real time      1.8346
    TRIAL :  cpu time      1.7777: real time      1.7822
    CORREC:  cpu time      3.1536: real time      3.1653
    CHARGE:  cpu time      0.1505: real time      0.1509
    --------------------------------------------
      LOOP:  cpu time      7.3975: real time      7.4199

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2506858E-06  (-0.1500942E-05)
 number of electron     771.0000086 magnetization      -1.0000000
 augmentation part      164.2063365 magnetization       0.0055493

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.22195589
  Ewald energy   TEWEN  =     -8266.67192136
  -Hartree energ DENC   =    -61518.65710339
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.29530341
  PAW double counting   =     84671.70560257   -92105.34171966
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.02417553
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.19521648 eV

  energy without entropy =    -1006.19521648  energy(sigma->0) =    -1006.19521648


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




--------------------------------------- Iteration      4(  26)  ---------------------------------------


    POTLOK:  cpu time      0.4790: real time      0.4801
    SETDIJ:  cpu time      1.7856: real time      1.7898
    TRIAL :  cpu time      1.8511: real time      1.8558
    CORREC:  cpu time      3.2557: real time      3.2636
    CHARGE:  cpu time      0.1378: real time      0.1382
    --------------------------------------------
      LOOP:  cpu time      7.5103: real time      7.5289

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3708410E-06  (-0.1521011E-05)
 number of electron     771.0000086 magnetization      -1.0000000
 augmentation part      164.2063765 magnetization       0.0055484

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.22195589
  Ewald energy   TEWEN  =     -8266.67192136
  -Hartree energ DENC   =    -61518.67889010
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.29663626
  PAW double counting   =     84671.68078485   -92105.31642260
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.00420139
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.19521685 eV

  energy without entropy =    -1006.19521685  energy(sigma->0) =    -1006.19521685


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




--------------------------------------- Iteration      4(  27)  ---------------------------------------


    POTLOK:  cpu time      0.4139: real time      0.4149
    SETDIJ:  cpu time      1.7952: real time      1.7995
    TRIAL :  cpu time      1.8170: real time      1.8215
    CORREC:  cpu time      3.0977: real time      3.1052
    CHARGE:  cpu time      0.1406: real time      0.1409
    --------------------------------------------
      LOOP:  cpu time      7.2653: real time      7.2833

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7555209E-06  (-0.1202853E-05)
 number of electron     771.0000086 magnetization      -1.0000000
 augmentation part      164.2064621 magnetization       0.0055388

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.22195589
  Ewald energy   TEWEN  =     -8266.67192136
  -Hartree energ DENC   =    -61518.69153948
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.29761933
  PAW double counting   =     84671.64661810   -92105.27725357
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.99753811
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.19521761 eV

  energy without entropy =    -1006.19521761  energy(sigma->0) =    -1006.19521761


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




--------------------------------------- Iteration      4(  28)  ---------------------------------------


    POTLOK:  cpu time      0.4424: real time      0.4434
    SETDIJ:  cpu time      1.7939: real time      1.7981
    TRIAL :  cpu time      1.6866: real time      1.6908
    CORREC:  cpu time      3.0461: real time      3.0535
    CHARGE:  cpu time      0.1615: real time      0.1619
    --------------------------------------------
      LOOP:  cpu time      7.1311: real time      7.1490

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4017638E-06  (-0.1389529E-05)
 number of electron     771.0000086 magnetization      -1.0000000
 augmentation part      164.2064005 magnetization       0.0055374

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.22195589
  Ewald energy   TEWEN  =     -8266.67192136
  -Hartree energ DENC   =    -61518.71430201
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.29888554
  PAW double counting   =     84671.63715311   -92105.27029667
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.97353410
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.19521801 eV

  energy without entropy =    -1006.19521801  energy(sigma->0) =    -1006.19521801


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




--------------------------------------- Iteration      4(  29)  ---------------------------------------


    POTLOK:  cpu time      0.4874: real time      0.4886
    SETDIJ:  cpu time      1.7950: real time      1.7992
    TRIAL :  cpu time      1.8494: real time      1.8540
    CORREC:  cpu time      3.0872: real time      3.0947
    CHARGE:  cpu time      0.1548: real time      0.1552
    --------------------------------------------
      LOOP:  cpu time      7.3749: real time      7.3930

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9933719E-06  (-0.7184474E-06)
 number of electron     771.0000086 magnetization      -1.0000000
 augmentation part      164.2065033 magnetization       0.0055274

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.22195589
  Ewald energy   TEWEN  =     -8266.67192136
  -Hartree energ DENC   =    -61518.71273873
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.29925930
  PAW double counting   =     84671.59583490   -92105.21783156
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.98661905
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.19521900 eV

  energy without entropy =    -1006.19521900  energy(sigma->0) =    -1006.19521900


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




--------------------------------------- Iteration      4(  30)  ---------------------------------------


    POTLOK:  cpu time      0.4826: real time      0.4838
    SETDIJ:  cpu time      1.8067: real time      1.8110
    TRIAL :  cpu time      1.7026: real time      1.7069
    CORREC:  cpu time      3.0851: real time      3.0927
    CHARGE:  cpu time      0.1374: real time      0.1377
    --------------------------------------------
      LOOP:  cpu time      7.2154: real time      7.2334

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7740164E-07  (-0.1111717E-05)
 number of electron     771.0000086 magnetization      -1.0000000
 augmentation part      164.2063921 magnetization       0.0055238

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.22195589
  Ewald energy   TEWEN  =     -8266.67192136
  -Hartree energ DENC   =    -61518.73946652
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30049269
  PAW double counting   =     84671.61028188   -92105.24051941
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.95288370
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.19521892 eV

  energy without entropy =    -1006.19521892  energy(sigma->0) =    -1006.19521892


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




--------------------------------------- Iteration      4(  31)  ---------------------------------------


    POTLOK:  cpu time      0.4129: real time      0.4139
    SETDIJ:  cpu time      1.7976: real time      1.8018
    TRIAL :  cpu time      1.6949: real time      1.6992
    CORREC:  cpu time      3.0849: real time      3.0924
    CHARGE:  cpu time      0.1385: real time      0.1388
    --------------------------------------------
      LOOP:  cpu time      7.1301: real time      7.1475

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8481438E-06  (-0.5358968E-06)
 number of electron     771.0000086 magnetization      -1.0000000
 augmentation part      164.2064692 magnetization       0.0055153

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.22195589
  Ewald energy   TEWEN  =     -8266.67192136
  -Hartree energ DENC   =    -61518.73320107
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30060488
  PAW double counting   =     84671.57315805   -92105.19065197
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.97200579
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.19521977 eV

  energy without entropy =    -1006.19521977  energy(sigma->0) =    -1006.19521977


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




--------------------------------------- Iteration      4(  32)  ---------------------------------------


    POTLOK:  cpu time      0.4196: real time      0.4206
    SETDIJ:  cpu time      1.7894: real time      1.7936
    TRIAL :  cpu time      1.7516: real time      1.7560
    CORREC:  cpu time      3.0573: real time      3.0647
    CHARGE:  cpu time      0.1374: real time      0.1377
    --------------------------------------------
      LOOP:  cpu time      7.1564: real time      7.1739

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1411827E-06  (-0.8021471E-06)
 number of electron     771.0000086 magnetization      -1.0000000
 augmentation part      164.2063902 magnetization       0.0055085

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.22195589
  Ewald energy   TEWEN  =     -8266.67192136
  -Hartree energ DENC   =    -61518.75630606
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30165086
  PAW double counting   =     84671.58831696   -92105.21291374
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.94284379
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.19521963 eV

  energy without entropy =    -1006.19521963  energy(sigma->0) =    -1006.19521963


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




--------------------------------------- Iteration      4(  33)  ---------------------------------------


    POTLOK:  cpu time      0.4173: real time      0.4183
    SETDIJ:  cpu time      1.8002: real time      1.8044
    TRIAL :  cpu time      1.8086: real time      1.8132
    CORREC:  cpu time      3.1295: real time      3.1371
    CHARGE:  cpu time      0.1498: real time      0.1501
    --------------------------------------------
      LOOP:  cpu time      7.3065: real time      7.3246

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5035399E-06  (-0.4738791E-06)
 number of electron     771.0000086 magnetization      -1.0000000
 augmentation part      164.2064156 magnetization       0.0055013

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.22195589
  Ewald energy   TEWEN  =     -8266.67192136
  -Hartree energ DENC   =    -61518.75765361
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30197248
  PAW double counting   =     84671.56924097   -92105.18641477
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.94924134
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.19522013 eV

  energy without entropy =    -1006.19522013  energy(sigma->0) =    -1006.19522013


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




--------------------------------------- Iteration      4(  34)  ---------------------------------------


    POTLOK:  cpu time      0.4800: real time      0.4812
    SETDIJ:  cpu time      1.7952: real time      1.7994
    TRIAL :  cpu time      1.7448: real time      1.7492
    CORREC:  cpu time      3.2103: real time      3.2182
    CHARGE:  cpu time      0.1454: real time      0.1457
    --------------------------------------------
      LOOP:  cpu time      7.3766: real time      7.3949

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4303001E-07  (-0.6855532E-06)
 number of electron     771.0000086 magnetization      -1.0000000
 augmentation part      164.2063357 magnetization       0.0054929

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.22195589
  Ewald energy   TEWEN  =     -8266.67192136
  -Hartree energ DENC   =    -61518.77317051
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30272866
  PAW double counting   =     84671.57598419   -92105.19606069
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.93157787
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.19522009 eV

  energy without entropy =    -1006.19522009  energy(sigma->0) =    -1006.19522009


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




--------------------------------------- Iteration      4(  35)  ---------------------------------------


    POTLOK:  cpu time      0.4567: real time      0.4578
    SETDIJ:  cpu time      1.8784: real time      1.8829
    TRIAL :  cpu time      1.6908: real time      1.6951
    CORREC:  cpu time      3.0714: real time      3.0789
    CHARGE:  cpu time      0.1509: real time      0.1512
    --------------------------------------------
      LOOP:  cpu time      7.2513: real time      7.2689

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4247267E-06  (-0.4081688E-06)
 number of electron     771.0000086 magnetization      -1.0000000
 augmentation part      164.2063557 magnetization       0.0054859

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.22195589
  Ewald energy   TEWEN  =     -8266.67192136
  -Hartree energ DENC   =    -61518.77387563
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30298026
  PAW double counting   =     84671.56050819   -92105.17382874
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.93788072
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.19522052 eV

  energy without entropy =    -1006.19522052  energy(sigma->0) =    -1006.19522052


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




--------------------------------------- Iteration      4(  36)  ---------------------------------------


    POTLOK:  cpu time      0.4240: real time      0.4250
    SETDIJ:  cpu time      1.8171: real time      1.8214
    TRIAL :  cpu time      1.7866: real time      1.7911
    CORREC:  cpu time      3.0397: real time      3.0471
    CHARGE:  cpu time      0.1370: real time      0.1373
    --------------------------------------------
      LOOP:  cpu time      7.2056: real time      7.2232

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5244510E-07  (-0.6065078E-06)
 number of electron     771.0000086 magnetization      -1.0000000
 augmentation part      164.2062843 magnetization       0.0054771

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.22195589
  Ewald energy   TEWEN  =     -8266.67192136
  -Hartree energ DENC   =    -61518.78738404
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30363341
  PAW double counting   =     84671.56712142   -92105.18299422
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.92247317
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.19522046 eV

  energy without entropy =    -1006.19522046  energy(sigma->0) =    -1006.19522046


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




--------------------------------------- Iteration      4(  37)  ---------------------------------------


    POTLOK:  cpu time      0.4159: real time      0.4169
    SETDIJ:  cpu time      1.7954: real time      1.7996
    TRIAL :  cpu time      1.9279: real time      1.9327
    CORREC:  cpu time      3.1078: real time      3.1154
    CHARGE:  cpu time      0.1373: real time      0.1377
    --------------------------------------------
      LOOP:  cpu time      7.3854: real time      7.4035

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3722816E-06  (-0.3693201E-06)
 number of electron     771.0000086 magnetization      -1.0000000
 augmentation part      164.2063016 magnetization       0.0054709

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.22195589
  Ewald energy   TEWEN  =     -8266.67192136
  -Hartree energ DENC   =    -61518.78813805
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30385339
  PAW double counting   =     84671.55460622   -92105.16460974
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.92780879
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.19522084 eV

  energy without entropy =    -1006.19522084  energy(sigma->0) =    -1006.19522084


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




--------------------------------------- Iteration      4(  38)  ---------------------------------------


    POTLOK:  cpu time      0.4407: real time      0.4417
    SETDIJ:  cpu time      1.8113: real time      1.8156
    TRIAL :  cpu time      1.7444: real time      1.7488
    CORREC:  cpu time      3.0953: real time      3.1028
    CHARGE:  cpu time      0.1739: real time      0.1743
    --------------------------------------------
      LOOP:  cpu time      7.2664: real time      7.2845

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3950845E-07  (-0.5495175E-06)
 number of electron     771.0000086 magnetization      -1.0000000
 augmentation part      164.2062377 magnetization       0.0054634

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.22195589
  Ewald energy   TEWEN  =     -8266.67192136
  -Hartree energ DENC   =    -61518.79995482
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30442203
  PAW double counting   =     84671.56083103   -92105.17307389
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.91432128
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.19522080 eV

  energy without entropy =    -1006.19522080  energy(sigma->0) =    -1006.19522080


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




--------------------------------------- Iteration      4(  39)  ---------------------------------------


    POTLOK:  cpu time      0.4237: real time      0.4247
    SETDIJ:  cpu time      1.8130: real time      1.8173
    TRIAL :  cpu time      1.6816: real time      1.6858
    CORREC:  cpu time      3.0591: real time      3.0665
    CHARGE:  cpu time      0.1422: real time      0.1425
    --------------------------------------------
      LOOP:  cpu time      7.1208: real time      7.1382

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3465102E-06  (-0.3331872E-06)
 number of electron     771.0000086 magnetization      -1.0000000
 augmentation part      164.2062549 magnetization       0.0054585

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.22195589
  Ewald energy   TEWEN  =     -8266.67192136
  -Hartree energ DENC   =    -61518.80046801
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30460479
  PAW double counting   =     84671.55036608   -92105.15737966
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.91922047
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.19522114 eV

  energy without entropy =    -1006.19522114  energy(sigma->0) =    -1006.19522114


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




--------------------------------------- Iteration      4(  40)  ---------------------------------------


    POTLOK:  cpu time      0.4428: real time      0.4438
    SETDIJ:  cpu time      1.8352: real time      1.8395
    TRIAL :  cpu time      1.8051: real time      1.8096
    CORREC:  cpu time      3.0826: real time      3.0901
    CHARGE:  cpu time      0.1370: real time      0.1373
    --------------------------------------------
      LOOP:  cpu time      7.3035: real time      7.3217

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2978777E-07  (-0.4991526E-06)
 number of electron     771.0000086 magnetization      -1.0000000
 augmentation part      164.2061929 magnetization       0.0054539

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.22195589
  Ewald energy   TEWEN  =     -8266.67192136
  -Hartree energ DENC   =    -61518.81115304
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30511215
  PAW double counting   =     84671.55664401   -92105.16583645
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.90686390
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.19522111 eV

  energy without entropy =    -1006.19522111  energy(sigma->0) =    -1006.19522111


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




--------------------------------------- Iteration      4(  41)  ---------------------------------------


    POTLOK:  cpu time      0.4169: real time      0.4178
    SETDIJ:  cpu time      1.8007: real time      1.8050
    TRIAL :  cpu time      1.7840: real time      1.7885
    CORREC:  cpu time      3.2327: real time      3.2406
    CHARGE:  cpu time      0.1468: real time      0.1472
    --------------------------------------------
      LOOP:  cpu time      7.3823: real time      7.4004

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3337482E-06  (-0.2775859E-06)
 number of electron     771.0000086 magnetization      -1.0000000
 augmentation part      164.2062098 magnetization       0.0054515

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.22195589
  Ewald energy   TEWEN  =     -8266.67192136
  -Hartree energ DENC   =    -61518.81100526
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30524751
  PAW double counting   =     84671.54718330   -92105.15135958
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.91216354
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.19522145 eV

  energy without entropy =    -1006.19522145  energy(sigma->0) =    -1006.19522145


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




--------------------------------------- Iteration      4(  42)  ---------------------------------------


    POTLOK:  cpu time      0.4284: real time      0.4294
    SETDIJ:  cpu time      1.8014: real time      1.8056
    TRIAL :  cpu time      1.8821: real time      1.8869
    CORREC:  cpu time      3.1528: real time      3.1605
    CHARGE:  cpu time      0.1479: real time      0.1483
    --------------------------------------------
      LOOP:  cpu time      7.4134: real time      7.4320

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5662150E-07  (-0.4238251E-06)
 number of electron     771.0000086 magnetization      -1.0000000
 augmentation part      164.2061538 magnetization       0.0054506

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.22195589
  Ewald energy   TEWEN  =     -8266.67192136
  -Hartree energ DENC   =    -61518.82078799
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30570248
  PAW double counting   =     84671.55377198   -92105.16014230
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.90064168
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.19522139 eV

  energy without entropy =    -1006.19522139  energy(sigma->0) =    -1006.19522139


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




--------------------------------------- Iteration      4(  43)  ---------------------------------------


    POTLOK:  cpu time      0.4797: real time      0.4809
    SETDIJ:  cpu time      1.8149: real time      1.8192
    TRIAL :  cpu time      1.6904: real time      1.6947
    CORREC:  cpu time      3.1277: real time      3.1354
    CHARGE:  cpu time      0.1500: real time      0.1504
    --------------------------------------------
      LOOP:  cpu time      7.2638: real time      7.2816

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2602756E-06  (-0.2453667E-06)
 number of electron     771.0000086 magnetization      -1.0000000
 augmentation part      164.2061647 magnetization       0.0054504

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.22195589
  Ewald energy   TEWEN  =     -8266.67192136
  -Hartree energ DENC   =    -61518.82071945
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30581555
  PAW double counting   =     84671.54645615   -92105.14849719
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.90515284
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.19522165 eV

  energy without entropy =    -1006.19522165  energy(sigma->0) =    -1006.19522165


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




--------------------------------------- Iteration      4(  44)  ---------------------------------------


    POTLOK:  cpu time      0.4308: real time      0.4318
    SETDIJ:  cpu time      1.8121: real time      1.8164
    TRIAL :  cpu time      1.7488: real time      1.7532
    CORREC:  cpu time      3.0976: real time      3.1051
    CHARGE:  cpu time      0.1372: real time      0.1375
    --------------------------------------------
      LOOP:  cpu time      7.2276: real time      7.2453

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6321352E-07  (-0.3681073E-06)
 number of electron     771.0000086 magnetization      -1.0000000
 augmentation part      164.2061140 magnetization       0.0054527

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.22195589
  Ewald energy   TEWEN  =     -8266.67192136
  -Hartree energ DENC   =    -61518.82907567
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30620546
  PAW double counting   =     84671.55223471   -92105.15597609
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.89548613
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.19522159 eV

  energy without entropy =    -1006.19522159  energy(sigma->0) =    -1006.19522159


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




--------------------------------------- Iteration      4(  45)  ---------------------------------------


    POTLOK:  cpu time      0.4160: real time      0.4170
    SETDIJ:  cpu time      1.8084: real time      1.8127
    TRIAL :  cpu time      1.6999: real time      1.7042
    CORREC:  cpu time      3.1827: real time      3.1905
    CHARGE:  cpu time      0.1538: real time      0.1541
    --------------------------------------------
      LOOP:  cpu time      7.2615: real time      7.2797

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1923327E-06  (-0.2343794E-06)
 number of electron     771.0000086 magnetization      -1.0000000
 augmentation part      164.2061190 magnetization       0.0054543

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.22195589
  Ewald energy   TEWEN  =     -8266.67192136
  -Hartree energ DENC   =    -61518.82938519
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30631565
  PAW double counting   =     84671.54690367   -92105.14692775
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.89900429
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.19522178 eV

  energy without entropy =    -1006.19522178  energy(sigma->0) =    -1006.19522178


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




--------------------------------------- Iteration      4(  46)  ---------------------------------------


    POTLOK:  cpu time      0.4379: real time      0.4389
    SETDIJ:  cpu time      1.8218: real time      1.8261
    TRIAL :  cpu time      1.7763: real time      1.7808
    CORREC:  cpu time      3.1206: real time      3.1282
    CHARGE:  cpu time      0.1577: real time      0.1581
    --------------------------------------------
      LOOP:  cpu time      7.3154: real time      7.3334

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5477341E-07  (-0.3763926E-06)
 number of electron     771.0000086 magnetization      -1.0000000
 augmentation part      164.2060598 magnetization       0.0054598

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.22195589
  Ewald energy   TEWEN  =     -8266.67192136
  -Hartree energ DENC   =    -61518.83698654
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30667346
  PAW double counting   =     84671.55229488   -92105.15360992
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.89046973
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.19522173 eV

  energy without entropy =    -1006.19522173  energy(sigma->0) =    -1006.19522173


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




--------------------------------------- Iteration      4(  47)  ---------------------------------------


    POTLOK:  cpu time      0.4434: real time      0.4444
    SETDIJ:  cpu time      1.8535: real time      1.8579
    TRIAL :  cpu time      1.6844: real time      1.6886
    CORREC:  cpu time      3.0694: real time      3.0769
    CHARGE:  cpu time      0.1482: real time      0.1486
    --------------------------------------------
      LOOP:  cpu time      7.1998: real time      7.2179

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2404413E-06  (-0.2287283E-06)
 number of electron     771.0000086 magnetization      -1.0000000
 augmentation part      164.2060682 magnetization       0.0054621

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.22195589
  Ewald energy   TEWEN  =     -8266.67192136
  -Hartree energ DENC   =    -61518.83702755
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30677438
  PAW double counting   =     84671.54710315   -92105.14422555
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.89472252
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.19522197 eV

  energy without entropy =    -1006.19522197  energy(sigma->0) =    -1006.19522197


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




--------------------------------------- Iteration      4(  48)  ---------------------------------------


    POTLOK:  cpu time      0.4325: real time      0.4335
    SETDIJ:  cpu time      1.8094: real time      1.8137
    TRIAL :  cpu time      1.6878: real time      1.6920
    CORREC:  cpu time      3.1034: real time      3.1110
    CHARGE:  cpu time      0.1368: real time      0.1371
    --------------------------------------------
      LOOP:  cpu time      7.1707: real time      7.1916

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2818706E-07  (-0.5008216E-06)
 number of electron     771.0000086 magnetization      -1.0000000
 augmentation part      164.2059684 magnetization       0.0054702

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.22195589
  Ewald energy   TEWEN  =     -8266.67192136
  -Hartree energ DENC   =    -61518.84582613
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30717715
  PAW double counting   =     84671.55425185   -92105.15314843
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.88455250
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.19522194 eV

  energy without entropy =    -1006.19522194  energy(sigma->0) =    -1006.19522194


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




--------------------------------------- Iteration      4(  49)  ---------------------------------------


    POTLOK:  cpu time      0.4180: real time      0.4190
    SETDIJ:  cpu time      1.8093: real time      1.8136
    TRIAL :  cpu time      1.6838: real time      1.6880
    CORREC:  cpu time      3.1191: real time      3.1267
    CHARGE:  cpu time      0.1725: real time      0.1729
    --------------------------------------------
      LOOP:  cpu time      7.2034: real time      7.2215

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5554757E-06  (-0.1737924E-06)
 number of electron     771.0000086 magnetization      -1.0000000
 augmentation part      164.2059949 magnetization       0.0054706

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.22195589
  Ewald energy   TEWEN  =     -8266.67192136
  -Hartree energ DENC   =    -61518.84380990
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30723095
  PAW double counting   =     84671.54543553   -92105.13716204
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.89379318
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.19522249 eV

  energy without entropy =    -1006.19522249  energy(sigma->0) =    -1006.19522249


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




--------------------------------------- Iteration      4(  50)  ---------------------------------------


    POTLOK:  cpu time      0.4406: real time      0.4416
    SETDIJ:  cpu time      1.7939: real time      1.7981
    TRIAL :  cpu time      1.8090: real time      1.8136
    CORREC:  cpu time      3.2112: real time      3.2190
    CHARGE:  cpu time      0.1379: real time      0.1383
    --------------------------------------------
      LOOP:  cpu time      7.3937: real time      7.4119

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6810296E-07  (-0.4037853E-06)
 number of electron     771.0000086 magnetization      -1.0000000
 augmentation part      164.2059243 magnetization       0.0054740

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.22195589
  Ewald energy   TEWEN  =     -8266.67192136
  -Hartree energ DENC   =    -61518.85420520
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30767518
  PAW double counting   =     84671.55560084   -92105.15064736
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.88052201
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.19522242 eV

  energy without entropy =    -1006.19522242  energy(sigma->0) =    -1006.19522242


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




--------------------------------------- Iteration      4(  51)  ---------------------------------------


    POTLOK:  cpu time      0.4251: real time      0.4261
    SETDIJ:  cpu time      1.8369: real time      1.8412
    TRIAL :  cpu time      1.8277: real time      1.8323
    CORREC:  cpu time      3.0817: real time      3.0893
    CHARGE:  cpu time      0.1375: real time      0.1378
    --------------------------------------------
      LOOP:  cpu time      7.3098: real time      7.3279

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4158064E-06  (-0.1883033E-06)
 number of electron     771.0000086 magnetization      -1.0000000
 augmentation part      164.2059286 magnetization       0.0054733

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.22195589
  Ewald energy   TEWEN  =     -8266.67192136
  -Hartree energ DENC   =    -61518.85604777
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30785359
  PAW double counting   =     84671.55306371   -92105.14373396
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.88323454
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.19522284 eV

  energy without entropy =    -1006.19522284  energy(sigma->0) =    -1006.19522284


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




--------------------------------------- Iteration      4(  52)  ---------------------------------------


    POTLOK:  cpu time      0.4175: real time      0.4185
    SETDIJ:  cpu time      1.8317: real time      1.8360
    TRIAL :  cpu time      1.6882: real time      1.6924
    CORREC:  cpu time      3.0952: real time      3.1028
    CHARGE:  cpu time      0.1372: real time      0.1375
    --------------------------------------------
      LOOP:  cpu time      7.1707: real time      7.1886

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1340231E-07  (-0.3798799E-06)
 number of electron     771.0000086 magnetization      -1.0000000
 augmentation part      164.2058476 magnetization       0.0054723

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.22195589
  Ewald energy   TEWEN  =     -8266.67192136
  -Hartree energ DENC   =    -61518.86364599
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30819519
  PAW double counting   =     84671.55992565   -92105.15207255
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.87450130
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.19522285 eV

  energy without entropy =    -1006.19522285  energy(sigma->0) =    -1006.19522285


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




--------------------------------------- Iteration      4(  53)  ---------------------------------------


    POTLOK:  cpu time      0.4173: real time      0.4183
    SETDIJ:  cpu time      1.8153: real time      1.8196
    TRIAL :  cpu time      1.6925: real time      1.6967
    CORREC:  cpu time      3.1337: real time      3.1414
    CHARGE:  cpu time      0.1551: real time      0.1555
    --------------------------------------------
      LOOP:  cpu time      7.2150: real time      7.2327

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3982277E-06  (-0.1634742E-06)
 number of electron     771.0000086 magnetization      -1.0000000
 augmentation part      164.2058603 magnetization       0.0054701

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.22195589
  Ewald energy   TEWEN  =     -8266.67192136
  -Hartree energ DENC   =    -61518.86305015
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30826682
  PAW double counting   =     84671.55544835   -92105.14220248
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.88056193
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.19522325 eV

  energy without entropy =    -1006.19522325  energy(sigma->0) =    -1006.19522325


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




--------------------------------------- Iteration      4(  54)  ---------------------------------------


    POTLOK:  cpu time      0.4748: real time      0.4759
    SETDIJ:  cpu time      1.8365: real time      1.8409
    TRIAL :  cpu time      1.7447: real time      1.7490
    CORREC:  cpu time      3.1237: real time      3.1314
    CHARGE:  cpu time      0.1377: real time      0.1380
    --------------------------------------------
      LOOP:  cpu time      7.3183: real time      7.3365

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3812602E-08  (-0.2907242E-06)
 number of electron     771.0000086 magnetization      -1.0000000
 augmentation part      164.2058094 magnetization       0.0054669

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.22195589
  Ewald energy   TEWEN  =     -8266.67192136
  -Hartree energ DENC   =    -61518.87045316
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30858651
  PAW double counting   =     84671.56278782   -92105.15155172
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.87146884
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.19522325 eV

  energy without entropy =    -1006.19522325  energy(sigma->0) =    -1006.19522325


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




--------------------------------------- Iteration      4(  55)  ---------------------------------------


    POTLOK:  cpu time      0.4174: real time      0.4184
    SETDIJ:  cpu time      1.7986: real time      1.8028
    TRIAL :  cpu time      1.7566: real time      1.7610
    CORREC:  cpu time      3.0428: real time      3.0503
    CHARGE:  cpu time      0.1383: real time      0.1386
    --------------------------------------------
      LOOP:  cpu time      7.1550: real time      7.1725

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2655433E-06  (-0.1818106E-06)
 number of electron     771.0000086 magnetization      -1.0000000
 augmentation part      164.2058027 magnetization       0.0054644

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.22195589
  Ewald energy   TEWEN  =     -8266.67192136
  -Hartree energ DENC   =    -61518.87258951
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30874082
  PAW double counting   =     84671.56273360   -92105.14859176
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.87239280
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.19522351 eV

  energy without entropy =    -1006.19522351  energy(sigma->0) =    -1006.19522351


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




--------------------------------------- Iteration      4(  56)  ---------------------------------------


    POTLOK:  cpu time      0.4174: real time      0.4184
    SETDIJ:  cpu time      1.8876: real time      1.8921
    TRIAL :  cpu time      1.7309: real time      1.7352
    CORREC:  cpu time      3.1079: real time      3.1155
    CHARGE:  cpu time      0.1484: real time      0.1488
    --------------------------------------------
      LOOP:  cpu time      7.2931: real time      7.3111

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6704067E-07  (-0.2262252E-06)
 number of electron     771.0000086 magnetization      -1.0000000
 augmentation part      164.2057592 magnetization       0.0054622

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.22195589
  Ewald energy   TEWEN  =     -8266.67192136
  -Hartree energ DENC   =    -61518.87747013
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30896770
  PAW double counting   =     84671.56719695   -92105.15344843
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.86734581
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.19522358 eV

  energy without entropy =    -1006.19522358  energy(sigma->0) =    -1006.19522358


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




--------------------------------------- Iteration      4(  57)  ---------------------------------------


    POTLOK:  cpu time      0.4405: real time      0.4416
    SETDIJ:  cpu time      1.8083: real time      1.8125
    TRIAL :  cpu time      1.6857: real time      1.6900
    CORREC:  cpu time      3.0485: real time      3.0560
    CHARGE:  cpu time      0.1703: real time      0.1707
    --------------------------------------------
      LOOP:  cpu time      7.1545: real time      7.1720

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1662265E-06  (-0.1318428E-06)
 number of electron     771.0000086 magnetization      -1.0000000
 augmentation part      164.2057546 magnetization       0.0054605

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.22195589
  Ewald energy   TEWEN  =     -8266.67192136
  -Hartree energ DENC   =    -61518.87825590
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30905099
  PAW double counting   =     84671.56655980   -92105.15018040
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.86927437
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.19522375 eV

  energy without entropy =    -1006.19522375  energy(sigma->0) =    -1006.19522375


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




--------------------------------------- Iteration      4(  58)  ---------------------------------------


    POTLOK:  cpu time      0.4923: real time      0.4935
    SETDIJ:  cpu time      1.8396: real time      1.8440
    TRIAL :  cpu time      1.7543: real time      1.7587
    CORREC:  cpu time      3.1255: real time      3.1332
    CHARGE:  cpu time      0.1432: real time      0.1436
    --------------------------------------------
      LOOP:  cpu time      7.3561: real time      7.3742

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1404260E-07  (-0.1700142E-06)
 number of electron     771.0000086 magnetization      -1.0000000
 augmentation part      164.2057195 magnetization       0.0054602

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.22195589
  Ewald energy   TEWEN  =     -8266.67192136
  -Hartree energ DENC   =    -61518.88266341
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30925364
  PAW double counting   =     84671.57079404   -92105.15486918
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.86461495
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.19522373 eV

  energy without entropy =    -1006.19522373  energy(sigma->0) =    -1006.19522373


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




--------------------------------------- Iteration      4(  59)  ---------------------------------------


    POTLOK:  cpu time      0.4771: real time      0.4782
    SETDIJ:  cpu time      1.8274: real time      1.8318
    TRIAL :  cpu time      1.8030: real time      1.8076
    CORREC:  cpu time      3.2183: real time      3.2262
    CHARGE:  cpu time      0.1371: real time      0.1374
    --------------------------------------------
      LOOP:  cpu time      7.4637: real time      7.4823

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6552727E-07  (-0.1224026E-06)
 number of electron     771.0000086 magnetization      -1.0000000
 augmentation part      164.2057112 magnetization       0.0054598

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.22195589
  Ewald energy   TEWEN  =     -8266.67192136
  -Hartree energ DENC   =    -61518.88341524
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30932524
  PAW double counting   =     84671.57062942   -92105.15261169
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.86602766
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.19522380 eV

  energy without entropy =    -1006.19522380  energy(sigma->0) =    -1006.19522380


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




--------------------------------------- Iteration      4(  60)  ---------------------------------------


    POTLOK:  cpu time      0.4178: real time      0.4188
    SETDIJ:  cpu time      1.8089: real time      1.8132
    TRIAL :  cpu time      1.8600: real time      1.8647
    CORREC:  cpu time      3.1079: real time      3.1156
    CHARGE:  cpu time      0.1433: real time      0.1436
    --------------------------------------------
      LOOP:  cpu time      7.3390: real time      7.3572

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2590241E-07  (-0.1641271E-06)
 number of electron     771.0000086 magnetization      -1.0000000
 augmentation part      164.2056761 magnetization       0.0054616

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.22195589
  Ewald energy   TEWEN  =     -8266.67192136
  -Hartree energ DENC   =    -61518.88726652
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30950618
  PAW double counting   =     84671.57440227   -92105.15653620
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.86220563
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.19522377 eV

  energy without entropy =    -1006.19522377  energy(sigma->0) =    -1006.19522377


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




--------------------------------------- Iteration      4(  61)  ---------------------------------------


    POTLOK:  cpu time      0.4405: real time      0.4416
    SETDIJ:  cpu time      1.8048: real time      1.8091
    TRIAL :  cpu time      1.7243: real time      1.7287
    CORREC:  cpu time      3.0490: real time      3.0565
    CHARGE:  cpu time      0.1634: real time      0.1638
    --------------------------------------------
      LOOP:  cpu time      7.1831: real time      7.2010

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6223854E-07  (-0.1124290E-06)
 number of electron     771.0000086 magnetization      -1.0000000
 augmentation part      164.2056682 magnetization       0.0054625

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.22195589
  Ewald energy   TEWEN  =     -8266.67192136
  -Hartree energ DENC   =    -61518.88799087
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30957518
  PAW double counting   =     84671.57449878   -92105.15456171
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.86362134
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.19522383 eV

  energy without entropy =    -1006.19522383  energy(sigma->0) =    -1006.19522383


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




--------------------------------------- Iteration      4(  62)  ---------------------------------------


    POTLOK:  cpu time      0.4810: real time      0.4821
    SETDIJ:  cpu time      1.8184: real time      1.8227
    TRIAL :  cpu time      1.7998: real time      1.8043
    CORREC:  cpu time      3.1129: real time      3.1207
    CHARGE:  cpu time      0.1688: real time      0.1692
    --------------------------------------------
      LOOP:  cpu time      7.3822: real time      7.4004

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3293098E-07  (-0.1474778E-06)
 number of electron     771.0000086 magnetization      -1.0000000
 augmentation part      164.2056339 magnetization       0.0054660

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.22195589
  Ewald energy   TEWEN  =     -8266.67192136
  -Hartree energ DENC   =    -61518.89171544
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30974928
  PAW double counting   =     84671.57831836   -92105.15855208
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.85990006
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.19522380 eV

  energy without entropy =    -1006.19522380  energy(sigma->0) =    -1006.19522380


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




--------------------------------------- Iteration      4(  63)  ---------------------------------------


    POTLOK:  cpu time      0.4822: real time      0.4833
    SETDIJ:  cpu time      1.8051: real time      1.8094
    TRIAL :  cpu time      1.6946: real time      1.6988
    CORREC:  cpu time      3.0868: real time      3.0945
    CHARGE:  cpu time      0.1371: real time      0.1374
    --------------------------------------------
      LOOP:  cpu time      7.2066: real time      7.2247

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4259346E-07  (-0.1017048E-06)
 number of electron     771.0000086 magnetization      -1.0000000
 augmentation part      164.2056250 magnetization       0.0054680

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.22195589
  Ewald energy   TEWEN  =     -8266.67192136
  -Hartree energ DENC   =    -61518.89235131
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30981161
  PAW double counting   =     84671.57858281   -92105.15682290
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.86132018
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.19522384 eV

  energy without entropy =    -1006.19522384  energy(sigma->0) =    -1006.19522384


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




--------------------------------------- Iteration      4(  64)  ---------------------------------------


    POTLOK:  cpu time      0.4193: real time      0.4203
    SETDIJ:  cpu time      1.7996: real time      1.8039
    TRIAL :  cpu time      1.7213: real time      1.7257
    CORREC:  cpu time      3.0607: real time      3.0681
    CHARGE:  cpu time      0.1370: real time      0.1373
    --------------------------------------------
      LOOP:  cpu time      7.1390: real time      7.1567

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4108006E-07  (-0.1312574E-06)
 number of electron     771.0000086 magnetization      -1.0000000
 augmentation part      164.2055928 magnetization       0.0054723

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.22195589
  Ewald energy   TEWEN  =     -8266.67192136
  -Hartree energ DENC   =    -61518.89578018
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30997237
  PAW double counting   =     84671.58223053   -92105.16056082
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.85796183
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.19522380 eV

  energy without entropy =    -1006.19522380  energy(sigma->0) =    -1006.19522380


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




--------------------------------------- Iteration      4(  65)  ---------------------------------------


    POTLOK:  cpu time      0.4188: real time      0.4198
    SETDIJ:  cpu time      1.7978: real time      1.8021
    TRIAL :  cpu time      1.7068: real time      1.7111
    CORREC:  cpu time      3.0388: real time      3.0463
    EDDIAG:  cpu time      0.4606: real time      0.4617
    CHARGE:  cpu time      0.1602: real time      0.1606
    --------------------------------------------
      LOOP:  cpu time      7.5838: real time      7.6027

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2312299E-07  (-0.9613916E-07)
 number of electron     771.0000086 magnetization      -1.0000000
 augmentation part      164.2055820 magnetization       0.0054746

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.22195589
  Ewald energy   TEWEN  =     -8266.67192136
  -Hartree energ DENC   =    -61518.89653162
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.31003617
  PAW double counting   =     84671.58285298   -92105.15937961
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.85907788
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.19522383 eV

  energy without entropy =    -1006.19522383  energy(sigma->0) =    -1006.19522383


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


  average scaling for gradient   0.5056


 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 -85.3553       2 -52.8352       3 -52.0585       4 -52.8493       5 -53.2890
       6 -52.1513       7 -52.2590       8 -53.2878       9 -53.0830      10-104.5109
      11-105.4511      12-105.1890      13-105.1246      14-104.7244      15-104.7286
      16-104.4762      17-105.1710      18-105.5188      19-105.8334      20-104.6044
      21-106.0778      22-105.3392      23-104.5041      24 -85.6859      25 -85.5815
      26 -85.1753      27 -84.9982      28 -85.4087      29 -85.5177      30 -85.6114
      31 -84.3387      32 -85.0987      33 -84.9632      34 -84.4841      35 -84.7933
      36 -85.3609      37 -85.1133      38-124.8046      39-125.7963      40-124.2432
      41-125.3449      42-124.3026      43-124.2692      44-125.2342      45-125.5718
      46-125.4713      47-124.0890      48-125.5447      49-125.0831      50-125.2495
      51-125.5824      52-125.3160      53-124.7124      54-124.9422      55-125.8288
      56-122.4586      57-125.8222      58-124.6716      59-126.8084      60-123.6441
      61-123.6630      62-126.6342      63-123.8782      64-125.1368      65-122.4137
      66-124.5137      67-124.7008      68-122.4814      69-126.6931      70-125.8602
      71-125.8755      72-125.2479      73-125.6425      74-124.6059      75-123.8934
      76-125.0680      77-126.2613      78-125.0750      79-125.0744      80-125.5489
      81-124.9862      82-125.1976      83-125.1631      84-123.4870      85-125.8228
      86-123.5472      87-126.0001      88-123.8248      89-124.5760      90-125.6239
      91-126.2334      92-124.6104      93-124.8069      94-125.5912      95-125.4276
      96-125.0523      97-125.4850      98-125.3645      99-125.4092     100-124.5832
     101-125.0168     102-125.1881     103-125.1933     104-124.9449     105-125.6634
     106-125.2426     107-125.0784     108-124.8858     109-125.2595
 
 
 
 E-fermi :   1.7686     XC(G=0):  -6.9099     alpha+bet : -6.3293

 Fermi energy:         1.7686476262

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -139.2343      1.00000
      2    -139.2335      1.00000
      3    -139.0279      1.00000
      4    -138.7903      1.00000
      5    -138.7704      1.00000
      6    -138.1931      1.00000
      7    -138.0838      1.00000
      8    -137.9927      1.00000
      9    -112.6332      1.00000
     10    -106.9025      1.00000
     11    -106.6589      1.00000
     12    -106.3447      1.00000
     13    -106.2748      1.00000
     14    -106.1616      1.00000
     15    -106.0114      1.00000
     16    -105.9927      1.00000
     17    -105.9473      1.00000
     18    -105.5531      1.00000
     19    -105.5476      1.00000
     20    -105.4261      1.00000
     21    -105.3343      1.00000
     22    -105.3267      1.00000
     23    -105.2992      1.00000
     24     -93.4861      1.00000
     25     -93.4816      1.00000
     26     -93.4626      1.00000
     27     -93.4545      1.00000
     28     -93.4096      1.00000
     29     -93.4088      1.00000
     30     -93.2723      1.00000
     31     -93.2559      1.00000
     32     -93.2079      1.00000
     33     -93.0448      1.00000
     34     -93.0229      1.00000
     35     -93.0123      1.00000
     36     -92.9964      1.00000
     37     -92.9660      1.00000
     38     -92.9379      1.00000
     39     -92.4645      1.00000
     40     -92.3985      1.00000
     41     -92.3554      1.00000
     42     -92.3538      1.00000
     43     -92.3066      1.00000
     44     -92.2637      1.00000
     45     -92.2369      1.00000
     46     -92.2037      1.00000
     47     -92.1538      1.00000
     48     -68.5672      1.00000
     49     -68.5348      1.00000
     50     -68.5082      1.00000
     51     -66.6440      1.00000
     52     -66.6312      1.00000
     53     -66.6192      1.00000
     54     -66.4044      1.00000
     55     -66.3853      1.00000
     56     -66.3721      1.00000
     57     -66.1018      1.00000
     58     -66.0787      1.00000
     59     -66.0375      1.00000
     60     -66.0353      1.00000
     61     -65.9985      1.00000
     62     -65.9775      1.00000
     63     -65.9150      1.00000
     64     -65.8911      1.00000
     65     -65.8666      1.00000
     66     -65.7801      1.00000
     67     -65.7555      1.00000
     68     -65.7331      1.00000
     69     -65.7270      1.00000
     70     -65.7110      1.00000
     71     -65.7087      1.00000
     72     -65.6827      1.00000
     73     -65.6775      1.00000
     74     -65.6405      1.00000
     75     -65.3275      1.00000
     76     -65.3148      1.00000
     77     -65.2942      1.00000
     78     -65.2907      1.00000
     79     -65.2203      1.00000
     80     -65.2190      1.00000
     81     -65.2087      1.00000
     82     -65.1608      1.00000
     83     -65.1096      1.00000
     84     -65.0931      1.00000
     85     -65.0930      1.00000
     86     -65.0844      1.00000
     87     -65.0826      1.00000
     88     -65.0692      1.00000
     89     -65.0301      1.00000
     90     -65.0094      1.00000
     91     -64.9843      1.00000
     92     -64.9649      1.00000
     93     -25.4962      1.00000
     94     -25.3787      1.00000
     95     -25.2854      1.00000
     96     -24.5992      1.00000
     97     -24.5914      1.00000
     98     -24.5472      1.00000
     99     -24.4085      1.00000
    100     -24.3693      1.00000
    101     -24.3370      1.00000
    102     -24.2058      1.00000
    103     -24.1740      1.00000
    104     -24.1332      1.00000
    105     -23.8373      1.00000
    106     -23.6814      1.00000
    107     -23.2666      1.00000
    108     -22.9357      1.00000
    109     -22.8958      1.00000
    110     -22.8357      1.00000
    111     -22.6983      1.00000
    112     -22.6906      1.00000
    113     -22.5891      1.00000
    114     -22.4977      1.00000
    115     -22.4657      1.00000
    116     -22.4336      1.00000
    117     -22.3836      1.00000
    118     -22.3425      1.00000
    119     -22.2654      1.00000
    120     -22.2568      1.00000
    121     -22.1897      1.00000
    122     -22.1553      1.00000
    123     -22.1438      1.00000
    124     -22.0850      1.00000
    125     -22.0683      1.00000
    126     -22.0539      1.00000
    127     -22.0289      1.00000
    128     -21.9914      1.00000
    129     -21.9501      1.00000
    130     -21.9313      1.00000
    131     -21.9143      1.00000
    132     -21.8734      1.00000
    133     -21.8427      1.00000
    134     -21.8226      1.00000
    135     -21.7994      1.00000
    136     -21.7203      1.00000
    137     -21.7171      1.00000
    138     -21.6800      1.00000
    139     -21.6106      1.00000
    140     -21.5893      1.00000
    141     -21.5286      1.00000
    142     -21.5144      1.00000
    143     -21.4445      1.00000
    144     -21.4273      1.00000
    145     -21.3742      1.00000
    146     -21.3222      1.00000
    147     -21.2567      1.00000
    148     -21.2252      1.00000
    149     -21.1306      1.00000
    150     -20.9393      1.00000
    151     -20.6815      1.00000
    152     -20.6641      1.00000
    153     -20.5691      1.00000
    154     -20.4859      1.00000
    155     -20.4717      1.00000
    156     -20.4424      1.00000
    157     -20.2307      1.00000
    158     -20.1980      1.00000
    159     -20.1218      1.00000
    160     -19.8802      1.00000
    161     -19.8135      1.00000
    162     -18.5640      1.00000
    163     -18.5388      1.00000
    164     -18.4808      1.00000
    165     -13.8830      1.00000
    166     -13.5579      1.00000
    167     -13.4215      1.00000
    168     -12.6679      1.00000
    169     -12.5245      1.00000
    170     -12.4212      1.00000
    171     -12.2481      1.00000
    172     -11.7398      1.00000
    173     -11.6270      1.00000
    174     -11.5641      1.00000
    175     -11.4781      1.00000
    176     -11.3408      1.00000
    177     -11.2174      1.00000
    178     -10.9196      1.00000
    179     -10.8288      1.00000
    180     -10.6077      1.00000
    181     -10.4983      1.00000
    182     -10.4244      1.00000
    183     -10.2175      1.00000
    184     -10.0953      1.00000
    185     -10.0422      1.00000
    186     -10.0233      1.00000
    187      -9.9469      1.00000
    188      -9.8760      1.00000
    189      -9.8175      1.00000
    190      -9.7411      1.00000
    191      -9.7006      1.00000
    192      -9.6471      1.00000
    193      -9.5705      1.00000
    194      -9.5116      1.00000
    195      -9.4548      1.00000
    196      -9.4120      1.00000
    197      -9.2924      1.00000
    198      -9.2665      1.00000
    199      -9.1704      1.00000
    200      -9.1560      1.00000
    201      -9.0621      1.00000
    202      -9.0262      1.00000
    203      -8.9878      1.00000
    204      -8.9620      1.00000
    205      -8.8443      1.00000
    206      -8.7824      1.00000
    207      -8.7127      1.00000
    208      -8.6667      1.00000
    209      -8.6229      1.00000
    210      -8.5971      1.00000
    211      -8.5937      1.00000
    212      -8.5465      1.00000
    213      -8.5248      1.00000
    214      -8.4985      1.00000
    215      -8.4226      1.00000
    216      -8.3193      1.00000
    217      -8.2464      1.00000
    218      -8.1817      1.00000
    219      -8.0080      1.00000
    220      -7.7965      1.00000
    221      -7.7421      1.00000
    222      -7.7075      1.00000
    223      -7.5692      1.00000
    224      -7.4758      1.00000
    225      -7.3942      1.00000
    226      -7.3006      1.00000
    227      -7.2546      1.00000
    228      -7.1621      1.00000
    229      -7.1429      1.00000
    230      -7.0329      1.00000
    231      -6.9286      1.00000
    232      -6.8780      1.00000
    233      -6.8604      1.00000
    234      -6.7625      1.00000
    235      -6.7394      1.00000
    236      -6.6619      1.00000
    237      -6.5740      1.00000
    238      -6.5684      1.00000
    239      -6.5475      1.00000
    240      -6.5292      1.00000
    241      -6.5024      1.00000
    242      -6.4411      1.00000
    243      -6.4176      1.00000
    244      -6.3929      1.00000
    245      -6.3803      1.00000
    246      -6.3559      1.00000
    247      -6.3374      1.00000
    248      -6.2978      1.00000
    249      -6.2763      1.00000
    250      -6.2566      1.00000
    251      -6.2560      1.00000
    252      -6.2170      1.00000
    253      -6.1944      1.00000
    254      -6.1496      1.00000
    255      -6.1412      1.00000
    256      -6.1014      1.00000
    257      -6.0691      1.00000
    258      -6.0103      1.00000
    259      -5.9890      1.00000
    260      -5.9523      1.00000
    261      -5.9359      1.00000
    262      -5.8869      1.00000
    263      -5.8132      1.00000
    264      -5.7445      1.00000
    265      -5.7188      1.00000
    266      -5.6850      1.00000
    267      -5.6830      1.00000
    268      -5.6739      1.00000
    269      -5.6294      1.00000
    270      -5.6068      1.00000
    271      -5.5370      1.00000
    272      -5.5155      1.00000
    273      -5.4735      1.00000
    274      -5.4446      1.00000
    275      -5.3382      1.00000
    276      -5.2982      1.00000
    277      -5.2618      1.00000
    278      -5.2320      1.00000
    279      -5.1838      1.00000
    280      -5.1591      1.00000
    281      -5.1469      1.00000
    282      -5.1221      1.00000
    283      -5.0758      1.00000
    284      -5.0688      1.00000
    285      -5.0443      1.00000
    286      -5.0232      1.00000
    287      -5.0020      1.00000
    288      -4.9484      1.00000
    289      -4.9417      1.00000
    290      -4.9290      1.00000
    291      -4.8830      1.00000
    292      -4.8752      1.00000
    293      -4.8523      1.00000
    294      -4.8169      1.00000
    295      -4.8009      1.00000
    296      -4.7785      1.00000
    297      -4.7613      1.00000
    298      -4.7127      1.00000
    299      -4.6896      1.00000
    300      -4.6330      1.00000
    301      -4.6147      1.00000
    302      -4.5848      1.00000
    303      -4.5689      1.00000
    304      -4.5546      1.00000
    305      -4.5360      1.00000
    306      -4.5270      1.00000
    307      -4.4769      1.00000
    308      -4.4700      1.00000
    309      -4.4477      1.00000
    310      -4.4358      1.00000
    311      -4.4120      1.00000
    312      -4.3997      1.00000
    313      -4.3667      1.00000
    314      -4.3356      1.00000
    315      -4.3082      1.00000
    316      -4.2433      1.00000
    317      -4.2287      1.00000
    318      -4.2211      1.00000
    319      -4.1593      1.00000
    320      -4.1273      1.00000
    321      -4.1229      1.00000
    322      -4.0799      1.00000
    323      -4.0685      1.00000
    324      -4.0585      1.00000
    325      -4.0238      1.00000
    326      -3.9960      1.00000
    327      -3.9789      1.00000
    328      -3.9580      1.00000
    329      -3.9420      1.00000
    330      -3.9260      1.00000
    331      -3.9144      1.00000
    332      -3.8935      1.00000
    333      -3.8708      1.00000
    334      -3.8561      1.00000
    335      -3.8277      1.00000
    336      -3.8055      1.00000
    337      -3.7780      1.00000
    338      -3.7357      1.00000
    339      -3.7305      1.00000
    340      -3.6616      1.00000
    341      -3.6426      1.00000
    342      -3.6352      1.00000
    343      -3.6196      1.00000
    344      -3.6006      1.00000
    345      -3.5681      1.00000
    346      -3.5395      1.00000
    347      -3.5067      1.00000
    348      -3.4948      1.00000
    349      -3.4512      1.00000
    350      -3.4381      1.00000
    351      -3.4129      1.00000
    352      -3.3932      1.00000
    353      -3.3268      1.00000
    354      -3.2952      1.00000
    355      -3.2829      1.00000
    356      -3.2359      1.00000
    357      -3.2143      1.00000
    358      -3.2092      1.00000
    359      -3.1476      1.00000
    360      -3.1252      1.00000
    361      -3.1125      1.00000
    362      -3.0875      1.00000
    363      -3.0443      1.00000
    364      -3.0311      1.00000
    365      -3.0186      1.00000
    366      -2.9746      1.00000
    367      -2.9486      1.00000
    368      -2.9375      1.00000
    369      -2.8741      1.00000
    370      -2.8316      1.00000
    371      -2.8047      1.00000
    372      -2.7337      1.00000
    373      -2.5594      1.00000
    374      -2.4717      1.00000
    375      -2.2732      1.00000
    376      -2.2116      1.00000
    377      -2.1600      1.00000
    378      -2.0468      1.00000
    379      -2.0172      1.00000
    380      -1.9708      1.00000
    381       0.8376      1.00000
    382       0.8754      1.00000
    383       0.8796      1.00000
    384       0.9242      1.00000
    385       1.0588      1.00000
    386       2.7949      0.00000
    387       3.7190      0.00000
    388       4.3652      0.00000
    389       4.4853      0.00000
    390       4.8881      0.00000
    391       4.9870      0.00000
    392       5.0359      0.00000
    393       5.0959      0.00000
    394       5.1640      0.00000
    395       5.4536      0.00000
    396       5.5331      0.00000
    397       5.6301      0.00000
    398       5.7241      0.00000
    399       5.7706      0.00000
    400       5.8287      0.00000
    401       5.9104      0.00000
    402       5.9149      0.00000
    403       5.9739      0.00000
    404       6.0118      0.00000
    405       6.0443      0.00000
    406       6.0827      0.00000
    407       6.2163      0.00000
    408       6.2829      0.00000
    409       6.4886      0.00000
    410       6.5196      0.00000
    411       6.5358      0.00000
    412       6.5992      0.00000
    413       6.6734      0.00000
    414       6.7107      0.00000
    415       6.7485      0.00000
    416       6.7864      0.00000
    417       6.8411      0.00000
    418       6.8639      0.00000
    419       6.8862      0.00000
    420       6.9070      0.00000
    421       6.9276      0.00000
    422       6.9833      0.00000
    423       7.0052      0.00000
    424       7.0294      0.00000
    425       7.0507      0.00000
    426       7.0979      0.00000
    427       7.1261      0.00000
    428       7.1430      0.00000
    429       7.1875      0.00000
    430       7.2034      0.00000
    431       7.2230      0.00000
    432       7.2474      0.00000
    433       7.3010      0.00000
    434       7.3078      0.00000
    435       7.3299      0.00000
    436       7.3554      0.00000
    437       7.3614      0.00000
    438       7.3988      0.00000
    439       7.4526      0.00000
    440       7.4669      0.00000
    441       7.4873      0.00000
    442       7.4999      0.00000
    443       7.5287      0.00000
    444       7.5826      0.00000
    445       7.5965      0.00000
    446       7.6093      0.00000
    447       7.6460      0.00000
    448       7.6544      0.00000
    449       7.7230      0.00000
    450       7.7414      0.00000
    451       7.7783      0.00000
    452       7.7898      0.00000
    453       7.8181      0.00000
    454       7.8334      0.00000
    455       7.8621      0.00000
    456       7.9249      0.00000
    457       7.9330      0.00000
    458       7.9558      0.00000
    459       7.9961      0.00000
    460       8.0165      0.00000
    461       8.0404      0.00000
    462       8.0623      0.00000
    463       8.0709      0.00000
    464       8.0977      0.00000
    465       8.1141      0.00000
    466       8.1747      0.00000
    467       8.2017      0.00000
    468       8.2210      0.00000
    469       8.2576      0.00000
    470       8.2921      0.00000
    471       8.3078      0.00000
    472       8.3410      0.00000
    473       8.3682      0.00000
    474       8.3903      0.00000
    475       8.4184      0.00000
    476       8.4354      0.00000
    477       8.4934      0.00000
    478       8.5152      0.00000
    479       8.5436      0.00000
    480       8.5902      0.00000
    481       8.6246      0.00000
    482       8.6340      0.00000
    483       8.6675      0.00000
    484       8.7050      0.00000
    485       8.7309      0.00000
    486       8.7446      0.00000
    487       8.7746      0.00000
    488       8.8365      0.00000
    489       8.8415      0.00000
    490       8.9195      0.00000
    491       8.9296      0.00000
    492       8.9867      0.00000
    493       9.0039      0.00000
    494       9.0259      0.00000
    495       9.0519      0.00000
    496       9.0943      0.00000
    497       9.1060      0.00000
    498       9.1212      0.00000
    499       9.1543      0.00000
    500       9.1843      0.00000
    501       9.1983      0.00000
    502       9.2679      0.00000
    503       9.2765      0.00000
    504       9.3229      0.00000
    505       9.3725      0.00000
    506       9.3776      0.00000
    507       9.3928      0.00000
    508       9.4622      0.00000
    509       9.4676      0.00000
    510       9.5266      0.00000
    511       9.5577      0.00000
    512       9.5947      0.00000
    513       9.6494      0.00000
    514       9.6704      0.00000
    515       9.6844      0.00000
    516       9.7414      0.00000
    517       9.7983      0.00000
    518       9.8194      0.00000
    519       9.8775      0.00000
    520       9.8956      0.00000
 Fermi energy:         1.7686476262

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -139.2343      1.00000
      2    -139.2335      1.00000
      3    -139.0279      1.00000
      4    -138.7912      1.00000
      5    -138.7703      1.00000
      6    -138.1931      1.00000
      7    -138.0839      1.00000
      8    -137.9929      1.00000
      9    -112.6680      1.00000
     10    -106.9026      1.00000
     11    -106.6589      1.00000
     12    -106.3447      1.00000
     13    -106.2748      1.00000
     14    -106.1619      1.00000
     15    -106.0114      1.00000
     16    -105.9927      1.00000
     17    -105.9474      1.00000
     18    -105.5531      1.00000
     19    -105.5476      1.00000
     20    -105.4262      1.00000
     21    -105.3343      1.00000
     22    -105.3267      1.00000
     23    -105.2992      1.00000
     24     -93.4862      1.00000
     25     -93.4816      1.00000
     26     -93.4627      1.00000
     27     -93.4546      1.00000
     28     -93.4096      1.00000
     29     -93.4089      1.00000
     30     -93.2723      1.00000
     31     -93.2559      1.00000
     32     -93.2080      1.00000
     33     -93.0449      1.00000
     34     -93.0229      1.00000
     35     -93.0127      1.00000
     36     -92.9964      1.00000
     37     -92.9657      1.00000
     38     -92.9379      1.00000
     39     -92.4646      1.00000
     40     -92.3984      1.00000
     41     -92.3554      1.00000
     42     -92.3538      1.00000
     43     -92.3066      1.00000
     44     -92.2636      1.00000
     45     -92.2369      1.00000
     46     -92.2036      1.00000
     47     -92.1538      1.00000
     48     -68.6138      1.00000
     49     -68.5959      1.00000
     50     -68.5526      1.00000
     51     -66.6440      1.00000
     52     -66.6312      1.00000
     53     -66.6192      1.00000
     54     -66.4044      1.00000
     55     -66.3853      1.00000
     56     -66.3721      1.00000
     57     -66.1018      1.00000
     58     -66.0787      1.00000
     59     -66.0375      1.00000
     60     -66.0354      1.00000
     61     -65.9985      1.00000
     62     -65.9776      1.00000
     63     -65.9156      1.00000
     64     -65.8915      1.00000
     65     -65.8672      1.00000
     66     -65.7801      1.00000
     67     -65.7555      1.00000
     68     -65.7331      1.00000
     69     -65.7270      1.00000
     70     -65.7112      1.00000
     71     -65.7087      1.00000
     72     -65.6827      1.00000
     73     -65.6777      1.00000
     74     -65.6407      1.00000
     75     -65.3275      1.00000
     76     -65.3148      1.00000
     77     -65.2942      1.00000
     78     -65.2907      1.00000
     79     -65.2203      1.00000
     80     -65.2190      1.00000
     81     -65.2087      1.00000
     82     -65.1609      1.00000
     83     -65.1096      1.00000
     84     -65.0931      1.00000
     85     -65.0930      1.00000
     86     -65.0844      1.00000
     87     -65.0826      1.00000
     88     -65.0692      1.00000
     89     -65.0301      1.00000
     90     -65.0094      1.00000
     91     -64.9843      1.00000
     92     -64.9649      1.00000
     93     -25.4964      1.00000
     94     -25.3787      1.00000
     95     -25.2858      1.00000
     96     -24.6007      1.00000
     97     -24.5942      1.00000
     98     -24.5479      1.00000
     99     -24.4089      1.00000
    100     -24.3697      1.00000
    101     -24.3374      1.00000
    102     -24.2061      1.00000
    103     -24.1740      1.00000
    104     -24.1338      1.00000
    105     -23.8376      1.00000
    106     -23.6819      1.00000
    107     -23.2674      1.00000
    108     -22.9371      1.00000
    109     -22.8970      1.00000
    110     -22.8366      1.00000
    111     -22.6992      1.00000
    112     -22.6913      1.00000
    113     -22.5892      1.00000
    114     -22.5000      1.00000
    115     -22.4660      1.00000
    116     -22.4355      1.00000
    117     -22.3840      1.00000
    118     -22.3429      1.00000
    119     -22.2709      1.00000
    120     -22.2570      1.00000
    121     -22.1904      1.00000
    122     -22.1557      1.00000
    123     -22.1443      1.00000
    124     -22.0852      1.00000
    125     -22.0684      1.00000
    126     -22.0542      1.00000
    127     -22.0299      1.00000
    128     -21.9942      1.00000
    129     -21.9527      1.00000
    130     -21.9338      1.00000
    131     -21.9186      1.00000
    132     -21.8741      1.00000
    133     -21.8477      1.00000
    134     -21.8233      1.00000
    135     -21.8003      1.00000
    136     -21.7205      1.00000
    137     -21.7174      1.00000
    138     -21.6801      1.00000
    139     -21.6130      1.00000
    140     -21.5894      1.00000
    141     -21.5287      1.00000
    142     -21.5145      1.00000
    143     -21.4467      1.00000
    144     -21.4292      1.00000
    145     -21.3754      1.00000
    146     -21.3226      1.00000
    147     -21.2570      1.00000
    148     -21.2272      1.00000
    149     -21.1317      1.00000
    150     -20.9779      1.00000
    151     -20.6897      1.00000
    152     -20.6666      1.00000
    153     -20.5702      1.00000
    154     -20.5049      1.00000
    155     -20.4718      1.00000
    156     -20.4427      1.00000
    157     -20.2314      1.00000
    158     -20.1984      1.00000
    159     -20.1218      1.00000
    160     -19.8808      1.00000
    161     -19.8138      1.00000
    162     -18.5639      1.00000
    163     -18.5388      1.00000
    164     -18.4808      1.00000
    165     -13.8834      1.00000
    166     -13.5588      1.00000
    167     -13.4217      1.00000
    168     -12.6684      1.00000
    169     -12.5258      1.00000
    170     -12.4223      1.00000
    171     -12.2492      1.00000
    172     -11.7406      1.00000
    173     -11.6293      1.00000
    174     -11.5649      1.00000
    175     -11.4784      1.00000
    176     -11.3421      1.00000
    177     -11.2183      1.00000
    178     -10.9209      1.00000
    179     -10.8297      1.00000
    180     -10.6086      1.00000
    181     -10.5001      1.00000
    182     -10.4249      1.00000
    183     -10.2192      1.00000
    184     -10.0969      1.00000
    185     -10.0428      1.00000
    186     -10.0241      1.00000
    187      -9.9474      1.00000
    188      -9.8763      1.00000
    189      -9.8179      1.00000
    190      -9.7416      1.00000
    191      -9.7014      1.00000
    192      -9.6481      1.00000
    193      -9.5725      1.00000
    194      -9.5125      1.00000
    195      -9.4559      1.00000
    196      -9.4134      1.00000
    197      -9.2928      1.00000
    198      -9.2688      1.00000
    199      -9.1709      1.00000
    200      -9.1568      1.00000
    201      -9.0628      1.00000
    202      -9.0267      1.00000
    203      -8.9884      1.00000
    204      -8.9629      1.00000
    205      -8.8457      1.00000
    206      -8.7829      1.00000
    207      -8.7136      1.00000
    208      -8.6688      1.00000
    209      -8.6246      1.00000
    210      -8.5979      1.00000
    211      -8.5944      1.00000
    212      -8.5472      1.00000
    213      -8.5266      1.00000
    214      -8.4999      1.00000
    215      -8.4236      1.00000
    216      -8.3206      1.00000
    217      -8.2471      1.00000
    218      -8.1825      1.00000
    219      -8.0098      1.00000
    220      -7.7972      1.00000
    221      -7.7443      1.00000
    222      -7.7087      1.00000
    223      -7.5750      1.00000
    224      -7.4802      1.00000
    225      -7.3943      1.00000
    226      -7.3014      1.00000
    227      -7.2555      1.00000
    228      -7.1729      1.00000
    229      -7.1547      1.00000
    230      -7.0366      1.00000
    231      -6.9298      1.00000
    232      -6.8793      1.00000
    233      -6.8615      1.00000
    234      -6.7648      1.00000
    235      -6.7416      1.00000
    236      -6.6635      1.00000
    237      -6.5749      1.00000
    238      -6.5690      1.00000
    239      -6.5486      1.00000
    240      -6.5302      1.00000
    241      -6.5037      1.00000
    242      -6.4421      1.00000
    243      -6.4182      1.00000
    244      -6.3950      1.00000
    245      -6.3821      1.00000
    246      -6.3577      1.00000
    247      -6.3379      1.00000
    248      -6.2988      1.00000
    249      -6.2769      1.00000
    250      -6.2593      1.00000
    251      -6.2564      1.00000
    252      -6.2177      1.00000
    253      -6.1953      1.00000
    254      -6.1518      1.00000
    255      -6.1429      1.00000
    256      -6.1026      1.00000
    257      -6.0724      1.00000
    258      -6.0134      1.00000
    259      -5.9910      1.00000
    260      -5.9535      1.00000
    261      -5.9409      1.00000
    262      -5.8881      1.00000
    263      -5.8158      1.00000
    264      -5.7456      1.00000
    265      -5.7221      1.00000
    266      -5.7013      1.00000
    267      -5.6852      1.00000
    268      -5.6766      1.00000
    269      -5.6495      1.00000
    270      -5.6089      1.00000
    271      -5.5381      1.00000
    272      -5.5161      1.00000
    273      -5.4760      1.00000
    274      -5.4462      1.00000
    275      -5.3409      1.00000
    276      -5.2987      1.00000
    277      -5.2645      1.00000
    278      -5.2327      1.00000
    279      -5.1866      1.00000
    280      -5.1610      1.00000
    281      -5.1481      1.00000
    282      -5.1268      1.00000
    283      -5.0785      1.00000
    284      -5.0708      1.00000
    285      -5.0527      1.00000
    286      -5.0252      1.00000
    287      -5.0083      1.00000
    288      -4.9494      1.00000
    289      -4.9455      1.00000
    290      -4.9310      1.00000
    291      -4.8869      1.00000
    292      -4.8789      1.00000
    293      -4.8533      1.00000
    294      -4.8207      1.00000
    295      -4.8036      1.00000
    296      -4.7809      1.00000
    297      -4.7653      1.00000
    298      -4.7135      1.00000
    299      -4.6961      1.00000
    300      -4.6433      1.00000
    301      -4.6278      1.00000
    302      -4.6080      1.00000
    303      -4.5745      1.00000
    304      -4.5618      1.00000
    305      -4.5369      1.00000
    306      -4.5275      1.00000
    307      -4.4775      1.00000
    308      -4.4724      1.00000
    309      -4.4488      1.00000
    310      -4.4365      1.00000
    311      -4.4152      1.00000
    312      -4.4004      1.00000
    313      -4.3676      1.00000
    314      -4.3363      1.00000
    315      -4.3103      1.00000
    316      -4.2455      1.00000
    317      -4.2294      1.00000
    318      -4.2259      1.00000
    319      -4.1623      1.00000
    320      -4.1331      1.00000
    321      -4.1256      1.00000
    322      -4.0837      1.00000
    323      -4.0699      1.00000
    324      -4.0603      1.00000
    325      -4.0272      1.00000
    326      -3.9969      1.00000
    327      -3.9796      1.00000
    328      -3.9608      1.00000
    329      -3.9450      1.00000
    330      -3.9268      1.00000
    331      -3.9159      1.00000
    332      -3.8955      1.00000
    333      -3.8725      1.00000
    334      -3.8589      1.00000
    335      -3.8289      1.00000
    336      -3.8063      1.00000
    337      -3.7814      1.00000
    338      -3.7371      1.00000
    339      -3.7312      1.00000
    340      -3.6624      1.00000
    341      -3.6479      1.00000
    342      -3.6360      1.00000
    343      -3.6201      1.00000
    344      -3.6023      1.00000
    345      -3.5727      1.00000
    346      -3.5409      1.00000
    347      -3.5134      1.00000
    348      -3.4962      1.00000
    349      -3.4552      1.00000
    350      -3.4393      1.00000
    351      -3.4145      1.00000
    352      -3.3956      1.00000
    353      -3.3289      1.00000
    354      -3.2976      1.00000
    355      -3.2837      1.00000
    356      -3.2390      1.00000
    357      -3.2155      1.00000
    358      -3.2109      1.00000
    359      -3.1493      1.00000
    360      -3.1291      1.00000
    361      -3.1164      1.00000
    362      -3.0911      1.00000
    363      -3.0452      1.00000
    364      -3.0327      1.00000
    365      -3.0204      1.00000
    366      -2.9753      1.00000
    367      -2.9509      1.00000
    368      -2.9399      1.00000
    369      -2.8781      1.00000
    370      -2.8323      1.00000
    371      -2.8061      1.00000
    372      -2.7347      1.00000
    373      -2.5604      1.00000
    374      -2.4722      1.00000
    375      -2.2734      1.00000
    376      -2.2116      1.00000
    377      -2.1602      1.00000
    378      -2.0469      1.00000
    379      -2.0172      1.00000
    380      -1.9709      1.00000
    381       0.6616      1.00000
    382       0.6844      1.00000
    383       0.7071      1.00000
    384       0.7337      1.00000
    385       0.7476      1.00000
    386       1.4797      1.00000
    387       3.6237      0.00000
    388       4.3418      0.00000
    389       4.4511      0.00000
    390       4.7290      0.00000
    391       4.9028      0.00000
    392       5.0075      0.00000
    393       5.0394      0.00000
    394       5.0958      0.00000
    395       5.4146      0.00000
    396       5.4559      0.00000
    397       5.4782      0.00000
    398       5.5612      0.00000
    399       5.7404      0.00000
    400       5.7713      0.00000
    401       5.8918      0.00000
    402       5.9056      0.00000
    403       5.9603      0.00000
    404       6.0084      0.00000
    405       6.0387      0.00000
    406       6.0730      0.00000
    407       6.2045      0.00000
    408       6.2346      0.00000
    409       6.4077      0.00000
    410       6.4231      0.00000
    411       6.4946      0.00000
    412       6.5679      0.00000
    413       6.5982      0.00000
    414       6.6648      0.00000
    415       6.7223      0.00000
    416       6.7809      0.00000
    417       6.8166      0.00000
    418       6.8557      0.00000
    419       6.8570      0.00000
    420       6.8944      0.00000
    421       6.9127      0.00000
    422       6.9692      0.00000
    423       6.9828      0.00000
    424       7.0172      0.00000
    425       7.0351      0.00000
    426       7.0823      0.00000
    427       7.1094      0.00000
    428       7.1347      0.00000
    429       7.1682      0.00000
    430       7.1918      0.00000
    431       7.2049      0.00000
    432       7.2293      0.00000
    433       7.2778      0.00000
    434       7.2911      0.00000
    435       7.3212      0.00000
    436       7.3368      0.00000
    437       7.3532      0.00000
    438       7.3886      0.00000
    439       7.4363      0.00000
    440       7.4619      0.00000
    441       7.4642      0.00000
    442       7.4928      0.00000
    443       7.5150      0.00000
    444       7.5476      0.00000
    445       7.5819      0.00000
    446       7.6036      0.00000
    447       7.6312      0.00000
    448       7.6420      0.00000
    449       7.7106      0.00000
    450       7.7242      0.00000
    451       7.7671      0.00000
    452       7.7702      0.00000
    453       7.8103      0.00000
    454       7.8213      0.00000
    455       7.8567      0.00000
    456       7.8804      0.00000
    457       7.9282      0.00000
    458       7.9371      0.00000
    459       7.9851      0.00000
    460       7.9885      0.00000
    461       8.0165      0.00000
    462       8.0366      0.00000
    463       8.0579      0.00000
    464       8.0865      0.00000
    465       8.0901      0.00000
    466       8.1635      0.00000
    467       8.1944      0.00000
    468       8.2108      0.00000
    469       8.2430      0.00000
    470       8.2751      0.00000
    471       8.2911      0.00000
    472       8.3153      0.00000
    473       8.3417      0.00000
    474       8.3788      0.00000
    475       8.4000      0.00000
    476       8.4289      0.00000
    477       8.4802      0.00000
    478       8.5071      0.00000
    479       8.5269      0.00000
    480       8.5833      0.00000
    481       8.6016      0.00000
    482       8.6267      0.00000
    483       8.6509      0.00000
    484       8.6781      0.00000
    485       8.7219      0.00000
    486       8.7337      0.00000
    487       8.7617      0.00000
    488       8.8276      0.00000
    489       8.8327      0.00000
    490       8.9048      0.00000
    491       8.9186      0.00000
    492       8.9666      0.00000
    493       8.9914      0.00000
    494       9.0078      0.00000
    495       9.0401      0.00000
    496       9.0794      0.00000
    497       9.0887      0.00000
    498       9.1126      0.00000
    499       9.1441      0.00000
    500       9.1777      0.00000
    501       9.1919      0.00000
    502       9.2555      0.00000
    503       9.2722      0.00000
    504       9.3055      0.00000
    505       9.3590      0.00000
    506       9.3696      0.00000
    507       9.3772      0.00000
    508       9.4576      0.00000
    509       9.4612      0.00000
    510       9.5198      0.00000
    511       9.5443      0.00000
    512       9.5878      0.00000
    513       9.6438      0.00000
    514       9.6644      0.00000
    515       9.6709      0.00000
    516       9.7214      0.00000
    517       9.7950      0.00000
    518       9.8030      0.00000
    519       9.8715      0.00000
    520       9.8889      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
-79.976  15.776 -16.166  -0.006   0.016   0.030  -0.005   0.014
 15.776   3.761  -6.487   0.001  -0.002  -0.004   0.000  -0.002
-16.166  -6.487  15.925   0.003   0.015  -0.017   0.002   0.011
 -0.006   0.001   0.003 -72.336   0.002   0.007 -63.091   0.004
  0.016  -0.002   0.015   0.002 -72.325   0.010   0.004 -63.076
  0.030  -0.004  -0.017   0.007   0.010 -72.331   0.004   0.001
 -0.005   0.000   0.002 -63.091   0.004   0.004 -55.076   0.005
  0.014  -0.002   0.011   0.004 -63.076   0.001   0.005 -55.059
  0.025  -0.003  -0.011   0.004   0.001 -63.077   0.002  -0.005
 -0.000   0.002  -0.007   9.148  -0.018   0.026   5.512  -0.020
  0.011   0.000  -0.004  -0.018   9.091   0.078  -0.020   5.449
  0.010  -0.006   0.025   0.026   0.078   9.047   0.028   0.084
  0.007  -0.013   0.014   0.040  -0.003  -0.003   0.038  -0.002
  0.003   0.010  -0.012   0.003  -0.004  -0.003   0.001  -0.003
  0.005   0.002  -0.005   0.006   0.003  -0.025   0.006   0.001
  0.006  -0.040   0.046  -0.003   0.030   0.015  -0.002   0.028
  0.005   0.027  -0.032   0.011   0.006   0.032   0.010   0.006
 -0.024   0.006   0.026  -0.025   0.001   0.003  -0.021   0.001
  0.012  -0.004  -0.018  -0.004   0.003   0.001  -0.004   0.002
 -0.001  -0.001  -0.002  -0.003  -0.005   0.015  -0.003  -0.004
 -0.063   0.018   0.078   0.001  -0.020  -0.010   0.001  -0.018
  0.036  -0.012  -0.051  -0.005  -0.003  -0.022  -0.004  -0.002
  0.040   0.016  -0.008  -0.009  -0.001   0.002  -0.012  -0.001
 -0.027  -0.013   0.007   0.013   0.002  -0.001   0.012   0.002
 -0.004  -0.003   0.002  -0.002   0.014   0.004  -0.003   0.013
  0.118   0.051  -0.029  -0.001  -0.010   0.016  -0.001  -0.012
 -0.076  -0.035   0.019  -0.003   0.001  -0.008  -0.005   0.001
  0.002   0.001  -0.002   0.015   0.004  -0.010   0.012   0.003
 -0.001  -0.001  -0.001  -0.016  -0.009   0.011  -0.012  -0.007
  0.001   0.000  -0.002   0.006   0.007  -0.000   0.005   0.006
 -0.002  -0.001  -0.001  -0.005  -0.002   0.018  -0.004  -0.001
 -0.002  -0.001  -0.000  -0.000  -0.025   0.004  -0.000  -0.019
  0.003   0.002   0.001  -0.001   0.021  -0.028  -0.001   0.016
 -0.002  -0.001   0.000   0.004  -0.005   0.021   0.003  -0.004
 -0.005  -0.002  -0.002  -0.020  -0.011   0.017  -0.025  -0.010
  0.003  -0.000   0.001   0.018   0.016  -0.023   0.024   0.018
 -0.003  -0.001  -0.001  -0.010  -0.013   0.004  -0.011  -0.014
  0.004   0.000   0.001   0.008   0.006  -0.029   0.009   0.006
  0.004   0.001   0.001   0.004   0.036  -0.017   0.003   0.044
 -0.007  -0.000  -0.002  -0.003  -0.042   0.050  -0.001  -0.045
  0.004   0.001   0.001   0.001   0.013  -0.038  -0.003   0.013
 pseudopotential strength for first ion, spin component:           2
-80.017  15.795 -16.150  -0.008   0.010   0.041  -0.007   0.008
 15.795   3.735  -6.568   0.002   0.002  -0.011   0.002   0.002
-16.150  -6.568  15.471  -0.003  -0.003   0.017  -0.002   0.000
 -0.008   0.002  -0.003 -72.403   0.014  -0.004 -63.138   0.012
  0.010   0.002  -0.003   0.014 -72.343  -0.019   0.012 -63.088
  0.041  -0.011   0.017  -0.004  -0.019 -72.333  -0.003  -0.016
 -0.007   0.002  -0.002 -63.138   0.012  -0.003 -55.113   0.010
  0.008   0.002   0.000   0.012 -63.088  -0.016   0.010 -55.071
  0.037  -0.011   0.007  -0.003  -0.016 -63.080  -0.002  -0.013
 -0.008  -0.001   0.004   9.106   0.007  -0.003   5.458   0.005
 -0.010  -0.008   0.027   0.007   9.141  -0.011   0.005   5.485
  0.048   0.008  -0.044  -0.003  -0.011   9.142  -0.001  -0.005
 -0.005   0.001  -0.012   0.041  -0.001  -0.007   0.036  -0.001
  0.016  -0.003   0.011   0.003  -0.006  -0.001   0.003  -0.005
  0.016  -0.004   0.007   0.005   0.005  -0.023   0.005   0.005
 -0.022   0.004  -0.038  -0.001   0.038   0.005  -0.001   0.032
  0.039  -0.007   0.030   0.008   0.001   0.038   0.008   0.002
 -0.001  -0.003   0.018  -0.031  -0.002   0.010  -0.030  -0.001
 -0.011   0.004  -0.012  -0.002   0.007  -0.002   0.000   0.006
 -0.016   0.003   0.001  -0.003  -0.004   0.016  -0.003  -0.002
  0.005  -0.012   0.050  -0.002  -0.039   0.009  -0.001  -0.035
 -0.024   0.011  -0.036  -0.002   0.005  -0.037  -0.003   0.003
  0.003   0.008  -0.005   0.024   0.004  -0.012   0.020   0.005
  0.007  -0.006   0.005  -0.003  -0.009   0.004  -0.004  -0.008
  0.015  -0.000   0.002   0.000  -0.002  -0.011  -0.000  -0.002
  0.006   0.024  -0.016   0.004   0.042  -0.025   0.005   0.038
  0.014  -0.017   0.014  -0.003  -0.011   0.037  -0.004  -0.011
  0.003   0.000  -0.009   0.004  -0.001   0.001   0.003  -0.001
 -0.002  -0.000   0.007  -0.003   0.001  -0.000  -0.001   0.001
  0.001   0.000  -0.004   0.001   0.000   0.001   0.001   0.000
 -0.003  -0.000   0.009  -0.001   0.001   0.001  -0.001   0.001
 -0.003  -0.000   0.010   0.001  -0.001  -0.002   0.001  -0.000
  0.005   0.000  -0.017  -0.002   0.001   0.001  -0.002  -0.000
 -0.003  -0.000   0.009   0.002   0.001   0.001   0.001   0.001
 -0.005  -0.005   0.001  -0.021   0.006  -0.005  -0.019   0.005
  0.003   0.003  -0.000   0.013  -0.006   0.003   0.013  -0.004
 -0.003  -0.002   0.001  -0.010  -0.004  -0.004  -0.008  -0.004
  0.004   0.005  -0.001   0.004  -0.013  -0.001   0.004  -0.011
  0.005   0.005  -0.002  -0.004   0.006   0.010  -0.004   0.007
 -0.008  -0.008   0.001   0.012  -0.001  -0.007   0.011  -0.003
  0.005   0.004  -0.000  -0.007  -0.008  -0.008  -0.007  -0.007
 total augmentation occupancy for first ion, spin component:           1
  2.002   0.007   0.005  -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
  0.007   1.060  -0.001   0.011   0.051  -0.138  -0.012  -0.055   0.147   0.001   0.002  -0.005   0.057  -0.047  -0.008   0.184
  0.005  -0.001   0.000  -0.000  -0.001   0.001   0.000   0.001  -0.001  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000   0.011  -0.000   2.005   0.040  -0.068  -0.025  -0.043   0.072   0.002   0.001  -0.002   0.040  -0.005   0.020  -0.021
  0.000   0.051  -0.001   0.040   2.123  -0.181  -0.043  -0.151   0.192   0.001   0.005  -0.005  -0.019   0.015  -0.007  -0.042
  0.001  -0.138   0.001  -0.068  -0.181   2.276   0.072   0.192  -0.315  -0.002  -0.005   0.009   0.033  -0.018  -0.027   0.096
  0.000  -0.012   0.000  -0.025  -0.043   0.072   0.053   0.046  -0.077  -0.001  -0.001   0.002  -0.044   0.005  -0.022   0.023
 -0.000  -0.055   0.001  -0.043  -0.151   0.192   0.046   0.186  -0.204  -0.001  -0.005   0.005   0.021  -0.017   0.007   0.045
 -0.001   0.147  -0.001   0.072   0.192  -0.315  -0.077  -0.204   0.361   0.002   0.005  -0.009  -0.035   0.020   0.030  -0.105
 -0.000   0.001  -0.000   0.002   0.001  -0.002  -0.001  -0.001   0.002   0.000   0.000  -0.000   0.002  -0.001   0.001  -0.001
 -0.000   0.002  -0.000   0.001   0.005  -0.005  -0.001  -0.005   0.005   0.000   0.000  -0.000  -0.001   0.000  -0.001  -0.001
  0.000  -0.005   0.000  -0.002  -0.005   0.009   0.002   0.005  -0.009  -0.000  -0.000   0.000   0.001  -0.001  -0.001   0.003
  0.000   0.057   0.000   0.040  -0.019   0.033  -0.044   0.021  -0.035   0.002  -0.001   0.001   1.995   0.004  -0.001  -0.014
 -0.000  -0.047   0.000  -0.005   0.015  -0.018   0.005  -0.017   0.020  -0.001   0.000  -0.001   0.004   2.001   0.003   0.009
  0.000  -0.008   0.000   0.020  -0.007  -0.027  -0.022   0.007   0.030   0.001  -0.001  -0.001  -0.001   0.003   2.003   0.001
  0.000   0.184  -0.000  -0.021  -0.042   0.096   0.023   0.045  -0.105  -0.001  -0.001   0.003  -0.014   0.009   0.001   1.965
 -0.000  -0.129   0.000   0.046   0.042  -0.030  -0.050  -0.045   0.032   0.002   0.001  -0.000   0.006  -0.008  -0.006   0.028
  0.000  -0.003  -0.000   0.004   0.004  -0.008  -0.005  -0.005   0.009   0.000   0.000  -0.000  -0.006   0.000   0.001   0.000
 -0.000   0.001   0.000  -0.002  -0.004   0.004   0.002   0.005  -0.005  -0.000  -0.000   0.000   0.000  -0.008  -0.002   0.000
  0.000  -0.002   0.000   0.000  -0.001  -0.001  -0.000   0.001   0.001   0.000  -0.000  -0.000   0.001  -0.002  -0.008   0.001
  0.001  -0.008  -0.000   0.004   0.017  -0.022  -0.005  -0.019   0.023   0.000   0.000  -0.001   0.000   0.000   0.001  -0.009
 -0.000   0.004   0.000  -0.003  -0.009   0.016   0.003   0.010  -0.017  -0.000  -0.000   0.000   0.001   0.001   0.002   0.000
  0.000  -0.000  -0.000   0.001   0.001  -0.001  -0.001  -0.001   0.001   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000  -0.000  -0.001   0.001   0.000   0.001  -0.001  -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  -0.001   0.000
  0.000  -0.001  -0.000   0.001   0.003  -0.003  -0.001  -0.003   0.003   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.001
 -0.000   0.001   0.000  -0.000  -0.001   0.002   0.000   0.001  -0.002  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000
 -0.001  -0.001   0.000  -0.004  -0.003   0.005   0.002   0.002  -0.004  -0.000  -0.000   0.000  -0.005  -0.001   0.001   0.000
  0.000  -0.000  -0.000   0.004   0.005  -0.005  -0.002  -0.004   0.004   0.000   0.000  -0.000   0.000  -0.004   0.000  -0.001
 -0.000  -0.001   0.000  -0.001  -0.002   0.000   0.000   0.001  -0.001  -0.000  -0.000   0.000   0.003   0.001   0.001   0.000
  0.001   0.000  -0.000   0.001   0.004  -0.008  -0.001  -0.003   0.006   0.000   0.000  -0.000  -0.001  -0.000   0.001   0.003
  0.001   0.000  -0.000   0.001   0.008  -0.004  -0.001  -0.005   0.004   0.000   0.000  -0.000  -0.001   0.001  -0.004  -0.001
 -0.001  -0.000   0.000  -0.002  -0.009   0.013   0.002   0.007  -0.009  -0.000  -0.000   0.000  -0.000  -0.001   0.000  -0.002
  0.001   0.001  -0.000  -0.001   0.003  -0.007  -0.000  -0.003   0.005   0.000   0.000  -0.000  -0.002  -0.001  -0.002  -0.001
 -0.000   0.000   0.000  -0.001  -0.000   0.001   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   0.001   0.001  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.001   0.000  -0.000
 -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -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   0.002  -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  -0.001   0.002   0.000   0.000  -0.001  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.001
  0.000  -0.000  -0.000  -0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -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   0.001
 -0.000  -0.797   0.001  -0.052  -0.145   0.296   0.057   0.158  -0.322  -0.002  -0.004   0.009   0.058  -0.048  -0.021   0.185
  0.000   0.001  -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  -0.001
 -0.000  -0.052   0.000  -0.008  -0.009   0.018   0.007   0.011  -0.021  -0.000  -0.000   0.000   0.048  -0.022   0.002   0.008
 -0.000  -0.145   0.000  -0.009  -0.031   0.050   0.011   0.037  -0.060  -0.000  -0.001   0.001   0.008  -0.016  -0.020   0.077
  0.000   0.296  -0.000   0.018   0.050  -0.100  -0.021  -0.060   0.116   0.000   0.001  -0.003  -0.023   0.010  -0.017  -0.063
  0.000   0.057  -0.000   0.007   0.011  -0.021  -0.005  -0.014   0.025   0.000   0.000  -0.001  -0.052   0.024  -0.002  -0.008
  0.000   0.158  -0.000   0.011   0.037  -0.060  -0.014  -0.044   0.072   0.000   0.001  -0.002  -0.009   0.017   0.022  -0.084
 -0.000  -0.322   0.001  -0.021  -0.060   0.116   0.025   0.072  -0.133  -0.001  -0.002   0.004   0.025  -0.011   0.018   0.068
 -0.000  -0.002   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.001  -0.000  -0.000   0.000   0.002  -0.001   0.000   0.000
 -0.000  -0.004   0.000  -0.000  -0.001   0.001   0.000   0.001  -0.002  -0.000  -0.000   0.000   0.000  -0.001  -0.001   0.003
  0.000   0.009  -0.000   0.000   0.001  -0.003  -0.001  -0.002   0.004   0.000   0.000  -0.000  -0.001   0.000  -0.001  -0.002
  0.000   0.058  -0.000   0.048   0.008  -0.023  -0.052  -0.009   0.025   0.002   0.000  -0.001   0.003   0.003   0.001  -0.011
 -0.000  -0.048   0.000  -0.022  -0.016   0.010   0.024   0.017  -0.011  -0.001  -0.001   0.000   0.003   0.003  -0.001   0.009
 -0.000  -0.021   0.000   0.002  -0.020  -0.017  -0.002   0.022   0.018   0.000  -0.001  -0.001   0.001  -0.001   0.004   0.004
  0.001   0.185  -0.001   0.008   0.077  -0.063  -0.008  -0.084   0.068   0.000   0.003  -0.002  -0.011   0.009   0.004  -0.029
 -0.000  -0.133   0.001  -0.003  -0.021   0.069   0.003   0.023  -0.075  -0.000  -0.001   0.003   0.008  -0.007  -0.003   0.026
  0.000  -0.004   0.000  -0.001  -0.001   0.001   0.001   0.001  -0.001  -0.000  -0.000   0.000  -0.009   0.002  -0.001   0.001
 -0.000   0.003  -0.000   0.000   0.001  -0.001  -0.000  -0.001   0.001   0.000   0.000  -0.000   0.002  -0.007  -0.000  -0.000
 -0.000   0.002  -0.000   0.000   0.001  -0.000  -0.000  -0.001   0.001   0.000   0.000  -0.000  -0.001  -0.000  -0.009   0.001
  0.001  -0.011   0.000  -0.001  -0.002   0.003   0.001   0.002  -0.003  -0.000  -0.000   0.000   0.001  -0.000   0.001  -0.007
 -0.000   0.008  -0.000   0.000   0.001  -0.003  -0.000  -0.001   0.003   0.000   0.000  -0.000  -0.001   0.002   0.002  -0.001
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.001   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  -0.001  -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
 -0.001  -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   0.001
  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  -0.001
  0.000   0.002  -0.000  -0.003   0.001   0.000  -0.000  -0.001   0.001  -0.000   0.000  -0.000  -0.004   0.000  -0.000  -0.001
 -0.000  -0.002   0.000   0.003   0.000  -0.000   0.000   0.001  -0.001  -0.000  -0.000   0.000   0.002  -0.003  -0.000   0.001
  0.000   0.001  -0.000  -0.001  -0.001  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.001   0.002   0.001  -0.000
 -0.000  -0.003   0.000   0.000  -0.001  -0.001   0.000   0.001  -0.001  -0.000  -0.000   0.000   0.000  -0.001   0.002   0.003
 -0.000  -0.003   0.000  -0.001   0.003   0.001   0.000   0.001  -0.001  -0.000  -0.000   0.000   0.000  -0.000  -0.004   0.003
  0.001   0.004  -0.000   0.001  -0.001   0.001  -0.000  -0.001   0.002   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.005
 -0.000  -0.002   0.000  -0.001  -0.000  -0.002   0.000   0.001  -0.001  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.001
  0.000   0.000  -0.000  -0.001   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.001   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   0.001   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


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


    FORLOC:  cpu time      0.0051: real time      0.0051
    FORNL :  cpu time      0.2702: real time      0.2709
    STRESS:  cpu time      2.8964: real time      2.9032
    FORCOR:  cpu time      0.3900: real time      0.3910
    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  1030.22196  1030.22196  1030.22196
  Ewald    -861.17837   -51.24773 -7354.59356 -1123.67443 -1694.69656 -3164.35079
  Hartree 22042.10590 22873.87251 16602.92119 -1045.57393 -1599.05070 -2928.70635
  E(xc)   -4579.28269 -4579.81741 -4579.60689     0.51768     0.05430     0.27010
  Local  -36608.60378-38243.75528-24663.17463  2157.96986  3294.54013  6089.15483
  n-local   430.21247   435.11843   420.07471    -3.82048    -0.41865    -2.66502
  augment  3756.95393  3755.72715  3755.13457     2.64994    -0.23651     1.19813
  Kinetic 14789.63349 14779.89902 14788.49299    12.05834    -0.11570     5.00782
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.06290     0.01865    -0.52967     0.12698     0.07631    -0.09128
  in kB       0.04536     0.01345    -0.38194     0.09156     0.05503    -0.06582
  external pressure =       -0.11 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2221.89
      direct lattice vectors                 reciprocal lattice vectors
    13.883350571  0.035853620  0.095633442     0.071926777  0.041426104 -0.000731240
    -6.911889315 12.000748033 -0.007764016    -0.000212649  0.083205454 -0.000323554
     0.105405442  0.052053762 13.316907894    -0.000516656 -0.000248985  0.075097570

  length of vectors
    13.883726240 13.848907088 13.317426770     0.083006735  0.083206355  0.075099760


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.104E+04 0.258E+03 -.251E+03   0.104E+04 -.259E+03 0.249E+03   -.719E+01 0.102E+01 0.225E+01
   -.231E+01 -.122E+03 -.341E+03   0.130E+02 0.123E+03 0.341E+03   -.106E+02 -.796E+00 0.684E+00
   -.123E+03 -.320E+03 -.174E+03   0.128E+03 0.328E+03 0.176E+03   -.462E+01 -.766E+01 -.220E+01
   0.657E+00 -.144E+03 -.382E+03   -.784E+01 0.138E+03 0.383E+03   0.719E+01 0.616E+01 -.968E+00
   -.335E+03 0.160E+02 -.255E+03   0.323E+03 -.161E+02 0.252E+03   0.112E+02 0.107E+00 0.273E+01
   0.247E+03 0.370E+01 0.304E+03   -.256E+03 -.338E+01 -.306E+03   0.921E+01 -.308E+00 0.250E+01
   0.208E+03 -.984E+02 0.320E+03   -.217E+03 0.989E+02 -.320E+03   0.858E+01 -.495E+00 0.895E+00
   0.281E+03 0.165E+03 0.411E+03   -.275E+03 -.155E+03 -.407E+03   -.542E+01 -.974E+01 -.341E+01
   0.443E+02 0.252E+03 0.303E+03   -.402E+02 -.242E+03 -.302E+03   -.403E+01 -.995E+01 -.957E+00
   -.120E+03 -.197E+03 -.186E+03   0.114E+03 0.206E+03 0.188E+03   0.592E+01 -.877E+01 -.165E+01
   0.309E+03 0.566E+02 -.244E+03   -.306E+03 -.572E+02 0.247E+03   -.322E+01 0.599E+00 -.309E+01
   -.106E+03 -.346E+03 0.227E+03   0.110E+03 0.342E+03 -.232E+03   -.386E+01 0.400E+01 0.458E+01
   0.240E+03 0.153E+02 -.108E+03   -.239E+03 -.211E+02 0.110E+03   -.103E+01 0.585E+01 -.212E+01
   0.816E+02 -.181E+03 0.164E+03   -.932E+02 0.182E+03 -.168E+03   0.116E+02 -.691E+00 0.395E+01
   -.161E+03 -.243E+03 0.240E+03   0.170E+03 0.239E+03 -.246E+03   -.956E+01 0.425E+01 0.657E+01
   0.172E+03 -.110E+03 0.263E+03   -.182E+03 0.115E+03 -.269E+03   0.977E+01 -.444E+01 0.522E+01
   0.174E+03 -.402E+02 0.281E+03   -.173E+03 0.447E+02 -.283E+03   -.110E+00 -.456E+01 0.179E+01
   0.176E+03 -.721E+02 -.129E+03   -.180E+03 0.669E+02 0.133E+03   0.406E+01 0.520E+01 -.402E+01
   -.127E+03 0.223E+03 -.199E+03   0.127E+03 -.219E+03 0.199E+03   0.761E+00 -.367E+01 0.394E+00
   -.148E+02 -.195E+03 -.278E+03   0.169E+02 0.205E+03 0.284E+03   -.211E+01 -.100E+02 -.563E+01
   0.109E+03 0.197E+03 0.147E+03   -.107E+03 -.198E+03 -.147E+03   -.130E+01 0.592E+00 0.370E+00
   -.462E+02 0.863E+02 -.386E+02   0.445E+02 -.847E+02 0.381E+02   0.169E+01 -.167E+01 0.504E+00
   -.221E+02 -.227E+03 -.204E+03   0.223E+02 0.238E+03 0.210E+03   -.184E+00 -.107E+02 -.556E+01
   0.155E+02 0.123E+03 0.105E+03   -.164E+02 -.116E+03 -.102E+03   0.104E+01 -.661E+01 -.338E+01
   -.100E+03 0.829E+01 -.926E+02   0.983E+02 -.495E+01 0.895E+02   0.169E+01 -.350E+01 0.335E+01
   -.857E+01 -.276E+02 0.357E+02   0.722E+01 0.289E+02 -.343E+02   0.139E+01 -.138E+01 -.140E+01
   -.276E+01 0.136E+03 0.968E+02   -.482E+00 -.135E+03 -.954E+02   0.334E+01 -.134E+01 -.146E+01
   -.368E+02 0.767E+02 0.812E+02   0.385E+02 -.714E+02 -.785E+02   -.179E+01 -.561E+01 -.285E+01
   -.978E+02 -.550E+01 -.117E+03   0.928E+02 0.857E+01 0.114E+03   0.520E+01 -.320E+01 0.327E+01
   -.122E+03 0.542E+02 -.825E+02   0.117E+03 -.503E+02 0.787E+02   0.564E+01 -.411E+01 0.400E+01
   0.116E+03 0.102E+01 0.782E+02   -.116E+03 -.137E+01 -.778E+02   0.157E+00 0.461E+00 -.368E+00
   -.151E+03 -.230E+02 0.681E+02   0.152E+03 0.198E+02 -.658E+02   -.690E-01 0.339E+01 -.243E+01
   0.112E+03 0.106E+03 -.103E+03   -.113E+03 -.108E+03 0.100E+03   0.516E+00 0.201E+01 0.236E+01
   0.527E+02 -.645E+02 -.111E+03   -.533E+02 0.654E+02 0.111E+03   0.842E+00 -.918E+00 -.425E+00
   0.357E+02 0.822E+02 -.723E+02   -.321E+02 -.815E+02 0.711E+02   -.377E+01 -.724E+00 0.121E+01
   -.139E+03 -.630E+02 0.101E+03   0.139E+03 0.573E+02 -.979E+02   -.674E-01 0.600E+01 -.297E+01
   0.108E+03 0.110E+03 0.183E+02   -.105E+03 -.111E+03 -.201E+02   -.307E+01 0.187E+01 0.191E+01
   -.120E+03 0.120E+03 -.310E+03   0.136E+03 -.103E+03 0.336E+03   -.165E+02 -.171E+02 -.265E+02
   0.121E+02 0.217E+03 -.383E+03   -.398E+01 -.212E+03 0.414E+03   -.818E+01 -.491E+01 -.309E+02
   0.163E+03 -.217E+03 -.340E+03   -.173E+03 0.231E+03 0.352E+03   0.107E+02 -.138E+02 -.123E+02
   -.116E+03 0.669E+01 0.326E+03   0.113E+03 0.206E+02 -.351E+03   0.338E+01 -.274E+02 0.242E+02
   0.218E+03 -.253E+03 0.377E+03   -.227E+03 0.273E+03 -.392E+03   0.887E+01 -.198E+02 0.145E+02
   0.589E+02 -.242E+03 -.266E+03   -.717E+02 0.259E+03 0.278E+03   0.127E+02 -.170E+02 -.117E+02
   -.164E+03 -.192E+02 0.284E+03   0.161E+03 0.456E+02 -.307E+03   0.361E+01 -.265E+02 0.236E+02
   -.871E+02 -.187E+03 -.210E+03   0.637E+02 0.203E+03 0.223E+03   0.235E+02 -.161E+02 -.135E+02
   0.151E+03 -.110E+03 0.159E+03   -.176E+03 0.100E+03 -.167E+03   0.250E+02 0.927E+01 0.806E+01
   0.125E+03 -.194E+03 0.336E+03   -.133E+03 0.212E+03 -.350E+03   0.734E+01 -.183E+02 0.136E+02
   -.352E+02 0.128E+03 -.222E+03   0.445E+02 -.118E+03 0.252E+03   -.931E+01 -.102E+02 -.300E+02
   -.138E+03 0.348E+02 0.311E+03   0.139E+03 -.131E+02 -.336E+03   -.526E+00 -.217E+02 0.253E+02
   0.488E+02 0.101E+03 -.322E+03   -.695E+02 -.855E+02 0.347E+03   0.208E+02 -.153E+02 -.248E+02
   -.159E+03 0.116E+03 0.341E+03   0.146E+03 -.119E+03 -.370E+03   0.127E+02 0.278E+01 0.298E+02
   0.240E+02 0.102E+03 -.301E+03   -.434E+02 -.847E+02 0.328E+03   0.195E+02 -.170E+02 -.269E+02
   0.140E+03 0.180E+03 0.292E+03   -.121E+03 -.185E+03 -.319E+03   -.190E+02 0.488E+01 0.270E+02
   0.176E+03 0.420E+02 -.282E+03   -.175E+03 -.640E+02 0.300E+03   -.841E+00 0.221E+02 -.188E+02
   -.187E+03 0.603E+02 0.348E+03   0.173E+03 -.623E+02 -.378E+03   0.135E+02 0.195E+01 0.303E+02
   -.208E+03 -.407E+03 0.765E+02   0.217E+03 0.427E+03 -.817E+02   -.962E+01 -.203E+02 0.517E+01
   0.526E+02 -.324E+03 0.201E+02   -.388E+02 0.343E+03 -.431E+02   -.139E+02 -.189E+02 0.231E+02
   0.373E+03 0.321E+02 -.107E+03   -.400E+03 -.122E+02 0.109E+03   0.273E+02 -.200E+02 -.214E+01
   -.178E+03 0.290E+03 0.333E+02   0.198E+03 -.323E+03 -.372E+02   -.200E+02 0.331E+02 0.382E+01
   -.120E+03 -.503E+03 0.780E+02   0.122E+03 0.528E+03 -.827E+02   -.212E+01 -.247E+02 0.470E+01
   0.449E+03 -.107E+03 -.439E+02   -.471E+03 0.120E+03 0.506E+02   0.226E+02 -.129E+02 -.672E+01
   -.202E+03 0.199E+03 -.155E+02   0.222E+03 -.231E+03 0.125E+02   -.204E+02 0.317E+02 0.297E+01
   0.445E+03 -.162E+03 -.822E+01   -.469E+03 0.173E+03 0.118E+02   0.240E+02 -.109E+02 -.364E+01
   -.186E+03 0.346E+03 -.434E+02   0.185E+03 -.380E+03 0.375E+02   0.994E+00 0.346E+02 0.586E+01
   0.214E+03 -.390E+03 0.227E+02   -.224E+03 0.409E+03 -.232E+02   0.105E+02 -.193E+02 0.528E+00
   -.226E+03 0.367E+02 -.292E+03   0.247E+03 -.439E+02 0.300E+03   -.212E+02 0.712E+01 -.885E+01
   0.273E+03 -.243E+03 -.537E+01   -.271E+03 0.274E+03 0.167E+02   -.183E+01 -.313E+02 -.114E+02
   0.190E+03 -.383E+03 -.415E+02   -.201E+03 0.402E+03 0.425E+02   0.116E+02 -.193E+02 -.100E+01
   -.320E+03 -.896E+02 -.875E+02   0.352E+03 0.975E+02 0.107E+03   -.320E+02 -.794E+01 -.194E+02
   -.415E+03 0.719E+02 -.193E+03   0.443E+03 -.580E+02 0.202E+03   -.288E+02 -.140E+02 -.968E+01
   0.211E+03 0.374E+03 0.281E+03   -.239E+03 -.392E+03 -.291E+03   0.283E+02 0.179E+02 0.965E+01
   0.203E+03 0.305E+03 0.993E+02   -.236E+03 -.316E+03 -.103E+03   0.327E+02 0.118E+02 0.385E+01
   0.809E+02 0.386E+03 0.155E+03   -.106E+03 -.407E+03 -.160E+03   0.251E+02 0.213E+02 0.482E+01
   -.447E+02 -.860E+02 -.362E+03   0.227E+02 0.892E+02 0.389E+03   0.219E+02 -.315E+01 -.266E+02
   -.115E+03 -.962E+02 -.515E+03   0.126E+03 0.998E+02 0.541E+03   -.111E+02 -.359E+01 -.264E+02
   0.209E+03 0.618E+02 -.357E+03   -.208E+03 -.849E+02 0.384E+03   -.105E+01 0.232E+02 -.272E+02
   0.205E+03 0.259E+03 0.319E+03   -.192E+03 -.278E+03 -.339E+03   -.131E+02 0.189E+02 0.195E+02
   -.175E+03 -.156E+03 0.315E+03   0.196E+03 0.145E+03 -.342E+03   -.210E+02 0.113E+02 0.263E+02
   0.219E+03 0.124E+03 -.168E+03   -.220E+03 -.149E+03 0.195E+03   0.115E+01 0.249E+02 -.270E+02
   0.521E+02 0.136E+03 0.267E+03   -.303E+02 -.146E+03 -.285E+03   -.219E+02 0.104E+02 0.188E+02
   0.120E+03 0.104E+02 -.320E+03   -.118E+03 -.321E+02 0.346E+03   -.255E+01 0.217E+02 -.262E+02
   -.589E+02 0.962E+02 0.218E+03   0.536E+02 -.733E+02 -.240E+03   0.526E+01 -.229E+02 0.224E+02
   -.145E+03 -.138E+03 0.345E+03   0.165E+03 0.124E+03 -.374E+03   -.209E+02 0.140E+02 0.285E+02
   -.146E+03 -.107E+03 -.449E+03   0.155E+03 0.105E+03 0.474E+03   -.894E+01 0.205E+01 -.248E+02
   0.152E+03 0.275E+03 0.305E+03   -.141E+03 -.292E+03 -.324E+03   -.110E+02 0.175E+02 0.194E+02
   0.133E+03 0.707E+02 0.511E+03   -.137E+03 -.798E+02 -.536E+03   0.407E+01 0.911E+01 0.258E+02
   -.206E+03 -.136E+03 -.382E+03   0.212E+03 0.117E+03 0.405E+03   -.636E+01 0.189E+02 -.231E+02
   0.127E+03 0.359E+02 0.496E+03   -.132E+03 -.431E+02 -.523E+03   0.506E+01 0.718E+01 0.263E+02
   0.614E+02 -.828E+02 0.351E+03   -.756E+02 0.675E+02 -.379E+03   0.142E+02 0.152E+02 0.277E+02
   -.978E+02 0.132E+03 -.264E+03   0.117E+03 -.117E+03 0.280E+03   -.196E+02 -.152E+02 -.162E+02
   -.328E+03 -.116E+02 -.304E+03   0.338E+03 -.767E+01 0.327E+03   -.102E+02 0.193E+02 -.230E+02
   0.420E+02 -.397E+02 0.508E+02   -.370E+02 0.310E+02 -.273E+02   -.504E+01 0.865E+01 -.236E+02
   0.191E+02 0.142E+02 0.754E+01   -.133E+02 -.232E+02 -.107E+02   -.579E+01 0.911E+01 0.323E+01
   0.200E+03 0.229E+03 0.459E+02   -.212E+03 -.239E+03 -.199E+02   0.115E+02 0.990E+01 -.261E+02
   -.247E+03 -.122E+03 -.678E+02   0.257E+03 0.127E+03 0.411E+02   -.986E+01 -.451E+01 0.268E+02
   0.169E+03 0.209E+03 0.105E+03   -.178E+03 -.213E+03 -.792E+02   0.848E+01 0.425E+01 -.257E+02
   0.142E+03 0.165E+03 0.579E+02   -.154E+03 -.174E+03 -.337E+02   0.122E+02 0.924E+01 -.242E+02
   -.259E+03 -.183E+01 0.182E+02   0.281E+03 0.459E+01 0.172E+01   -.217E+02 -.276E+01 -.200E+02
   -.248E+03 -.561E+02 -.313E+02   0.255E+03 0.606E+02 0.268E+01   -.704E+01 -.451E+01 0.286E+02
   -.229E+01 -.428E+02 0.341E+02   0.747E+01 0.329E+02 -.331E+02   -.518E+01 0.991E+01 -.101E+01
   0.146E+03 0.583E+02 -.645E+02   -.138E+03 -.593E+02 0.381E+02   -.778E+01 0.104E+01 0.265E+02
   -.275E+02 0.171E+03 0.365E+02   0.384E+02 -.182E+03 -.355E+02   -.110E+02 0.119E+02 -.827E+00
   0.191E+03 0.501E+02 0.478E+00   -.188E+03 -.511E+02 -.257E+02   -.283E+01 0.106E+01 0.252E+02
   0.104E+03 0.111E+02 -.560E+02   -.102E+03 -.116E+02 0.312E+02   -.237E+01 0.519E+00 0.248E+02
   -.145E+03 0.265E+03 -.657E+02   0.153E+03 -.288E+03 0.446E+02   -.880E+01 0.231E+02 0.212E+02
   -.230E+03 0.299E+03 0.127E+02   0.242E+03 -.315E+03 -.128E+02   -.113E+02 0.164E+02 0.796E-01
   -.138E+03 -.118E+03 0.319E+02   0.136E+03 0.114E+03 -.517E+01   0.151E+01 0.428E+01 -.268E+02
   -.357E+02 -.134E+03 -.142E+03   0.360E+02 0.140E+03 0.121E+03   -.283E+00 -.550E+01 0.213E+02
   -.128E+03 -.129E+03 0.727E+02   0.126E+03 0.125E+03 -.440E+02   0.129E+01 0.404E+01 -.287E+02
 -----------------------------------------------------------------------------------------------
   -.835E+01 0.205E+02 -.151E+01   0.146E-11 0.682E-12 -.711E-13   0.826E+01 -.206E+02 0.133E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.20482      3.76115      9.70482        -0.045118     -0.002216      0.241312
     -1.49592     10.50195     10.47418         0.002372      0.002514     -0.016088
      5.39022      6.65741      6.02864        -0.032426      0.015239      0.009061
      1.75438      5.46924     10.34829         0.017098     -0.026146     -0.041151
      8.55358      1.56683      6.12070        -0.035731      0.002674      0.009978
     -1.41715     10.72876      7.30961         0.022075      0.013876     -0.044187
      5.38575      6.60996      2.85158        -0.029999     -0.018381      0.011926
      1.52498      5.52933      7.20682        -0.004904      0.059004     -0.058697
      8.52129      1.40629      3.01173         0.022815      0.034379     -0.009640
     -1.45068      2.69071      1.57849        -0.008310      0.008757      0.015559
     -1.40628      5.41682     10.48122         0.003193     -0.001153      0.000577
      3.03123      8.23875      7.15550        -0.005222      0.010936     -0.068859
      5.41180      1.56236      6.24258        -0.001323      0.022703      0.033219
     10.88384      0.19390     11.79484        -0.050522      0.025126     -0.006926
     10.01696      4.17389      2.80814        -0.011787     -0.005708     -0.023912
     -2.94322      8.12680      7.14674         0.018029      0.005620     -0.002088
      4.05920      3.92440      2.75894         0.007950     -0.001483     -0.011488
      5.29023      9.39472      1.66952        -0.001450      0.014522     -0.004995
     -3.67679     11.92049      1.52575        -0.012939     -0.001319      0.016106
      1.49863     10.80419     10.65698         0.008341      0.000990      0.001271
      8.52575      9.29653     11.85200        -0.011362     -0.013745      0.008274
      1.72633      2.75445     11.71746        -0.009639     -0.017182     -0.012347
      8.42343      6.72353      6.23486        -0.042175     -0.013887      0.014805
     -1.50693      5.36106      7.27574         0.091723     -0.036795      0.017060
      8.46847      9.31607      1.63463        -0.076436      0.000031      0.020102
     -3.75854     12.00241     11.70231        -0.008550     -0.046216      0.083686
      5.48518      1.21042      3.01600        -0.065704      0.059132     -0.010867
      5.40003      9.43694     11.78152         0.044098      0.034526     -0.067243
      3.15811      8.16604     10.39474        -0.033008      0.018851      0.043984
     10.11392      4.13418      6.06687         0.000765      0.024514      0.006902
     -1.28992      2.64828     11.67319         0.054825      0.083944      0.134517
      1.58041     10.90367      7.39523        -0.014179      0.007868      0.001407
     -3.02803      7.95988     10.39232        -0.001304     -0.045136     -0.007031
      1.58468      2.56218      1.63927         0.144494      0.018572     -0.061554
     10.85701      0.11778      1.73219         0.032863      0.009463     -0.026238
      8.37892      6.72092      2.96638         0.002135      0.005871     -0.058610
      3.79580      4.11626      5.98853        -0.020571      0.060791      0.060180
     11.66495      1.25711      2.32300        -0.004076     -0.020469      0.001263
     -2.24836      9.14678     11.04820         0.020831      0.021139      0.018245
      0.24871      5.80807     10.72671        -0.005176     -0.020487      0.090810
     -1.96509      6.66624      6.70505        -0.015742      0.024420     -0.034074
      1.82306      7.02760      6.80613         0.008983     -0.013752     -0.032815
      7.08172      2.02345      6.46588        -0.036205     -0.006146      0.004020
      4.92143     10.76517     11.25804         0.024815     -0.032054     -0.006641
      7.02719      9.67903      1.92743         0.051279     -0.011934      0.002680
     -4.81557     10.90464     11.55510         0.018918      0.016616     -0.017001
      8.85804      2.88781      2.58290        -0.004522     -0.016882     -0.004802
      4.56029      5.30583      6.59037        -0.006537     -0.012482      0.011106
      5.04360      2.52039      2.37017         0.005268     -0.029674      0.017008
      2.27343      9.21023     11.01696         0.029015     -0.037278      0.005516
      0.17645     10.81061      6.76647        -0.004113      0.003493     -0.007330
      9.26097      5.18868      6.70825         0.004969     -0.003273      0.007115
      0.11917      2.59265     11.06438         0.015717      0.018302     -0.024000
      2.17080      1.19163      2.01556        -0.017494      0.007182      0.005156
      6.98903      6.67585      2.32005         0.024623      0.001025     -0.015168
     11.52258      4.07108      2.08414         0.011751     -0.000050     -0.000191
     -2.56276     11.71511     10.77234         0.039137     -0.014738     -0.034547
     -1.92318      3.99606     11.32389        -0.032448     -0.016041     -0.007780
     -2.28657      4.17086      6.56323        -0.016916      0.002228     -0.020870
      4.49767      7.92832      6.35503         0.031968     -0.007831     -0.004098
      4.88737      0.16935      7.07397        -0.009760     -0.005740      0.017063
      4.60947      8.26883     11.03748        -0.002835     -0.002101     -0.008943
      4.74532      8.00564      2.46768        -0.004476     -0.007439      0.005386
      4.73256      0.03194      2.40597         0.006980     -0.021793      0.000170
     -4.52711      7.98735      6.62537        -0.026341     -0.003698     -0.015088
      2.43214      4.18865     11.04240        -0.009690     -0.022998     -0.037470
      2.43227      3.67253      2.24037        -0.021482     -0.007175     -0.023710
      9.30317      0.08480     11.26130         0.052398      0.019191      0.019808
      8.95253      8.16561      2.60712        -0.011362     -0.004106      0.005529
      9.06821      0.30395      7.04088         0.015124     -0.007366     -0.001475
      2.29382      4.37283      6.31772         0.041375     -0.028091     -0.001931
     -4.49670      8.13999     10.76298         0.027156     -0.013797      0.000683
      9.37156      0.26693      2.18953        -0.026035      0.004125     -0.005271
      0.18502      2.66188      2.19820        -0.136277      0.002226      0.029088
     -0.12850     10.69543     11.21803        -0.012926      0.000176      0.009122
     -2.49222      6.68032     11.00318        -0.001530      0.043259      0.004856
     -0.04092      5.08410      6.89003        -0.060837      0.020625     -0.013851
      2.46463      9.85540      6.75877         0.023750     -0.022168     -0.000020
      4.25324      2.83367      6.63899         0.019287     -0.041817      0.045991
      6.84765      9.17721     11.42067        -0.027761      0.009959      0.001987
      4.43696     10.78440      2.26242         0.000889     -0.008697      0.006571
      2.60323      1.32489     11.24930        -0.037713      0.018917     -0.043526
      9.27472      5.70910      2.31653         0.001134      0.000451      0.002683
      6.79752      6.62228      6.74173         0.040899      0.008741      0.006496
      6.97694      0.97979      2.66603         0.044703     -0.018429     -0.034128
     -2.08869      9.50236      6.57850        -0.019831     -0.031035     -0.009735
      2.71470      6.75392     10.79903        -0.009428      0.003856      0.000420
      4.73658      5.35460      2.13823         0.008592      0.009500     -0.013826
     11.75741      1.56638     11.17269        -0.042958     -0.067180     -0.048099
     -4.47132     10.40720      1.86254         0.017261      0.031039      0.004880
      9.66964      2.72597      6.51320         0.003661     -0.017976      0.009745
     -1.18985      2.47757     13.17946         0.001519     -0.001355     -0.104212
     -1.33009     10.40401      8.89509        -0.004123     -0.006113      0.059108
     -1.71279      5.17701      8.75348         0.028354      0.020004     -0.000700
      3.31492      8.28037      8.90676        -0.008891     -0.022218      0.006975
      5.29102      1.24324      4.51175         0.024188      0.007472     -0.032379
      5.14922      9.25882     13.25968         0.000727     -0.001432      0.034712
     -3.24369     12.04485     13.13549        -0.019305      0.008215     -0.050708
     10.21877      4.24395      4.58250        -0.003772     -0.001459     -0.003124
      5.50737      6.40613      4.43908         0.012744     -0.001542     -0.043938
     -2.82120      7.99178      8.90614         0.010038      0.003658     -0.004077
      1.86950      5.25907      8.74398        -0.001713      0.010155      0.082779
      3.94765      4.03690      4.49760         0.001031      0.004672     -0.037822
     10.90107      0.11415      0.22296         0.011034      0.002051      0.022269
      8.63530      8.79765      0.21582         0.000735     -0.003011     -0.005977
      8.78002      1.14153      4.58735        -0.005577      0.009506     -0.034893
      1.51476     10.77347      8.88708         0.011662     -0.003953     -0.019618
      1.59811      2.71583      0.12302        -0.000681     -0.017665      0.007609
      8.36097      6.62365      4.45304         0.005906     -0.009294      0.058979
 -----------------------------------------------------------------------------------
    total drift:                               -0.093791     -0.066692     -0.181641


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1006.19522383 eV

  energy  without entropy=    -1006.19522383  energy(sigma->0) =    -1006.19522383
 
 d Force = 0.7948636E-02[ 0.398E-02, 0.119E-01]  d Energy = 0.9066619E-02-0.112E-02
 d Force = 0.1498958E+02[ 0.150E+02, 0.150E+02]  d Ewald  = 0.1817837E+02-0.319E+01


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


    POTLOK:  cpu time      2.1965: real time      2.2018


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


 stress matrix after NEB project (eV)
      0.06290      0.12694     -0.09128
      0.12698      0.01865      0.07878
     -0.09022      0.07631     -0.52967
  FORCES: max atom, RMS     0.245504    0.056439
  FORCE total and by dimension    0.589236    0.241312
  Stress total and by dimension    0.587876    0.529674
 Conjugate gradient step on ions:
 trial-energy change:   -0.009067  1 .order   -0.008322   -0.012422   -0.004222
  (g-gl).g = 0.158E-01      g.g   = 0.150E-01  gl.gl    = 0.303E-01
 g(Force)  = 0.146E-01   g(Stress)= 0.425E-03 ortho     =-0.809E-03
 gamma     =   0.52271
 trial     =   0.85044
 opt step  =   1.10664  (harmonic =   1.28827) maximal distance =0.01786369
 next E    = -1006.195880   (d E  =  -0.00972)


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


    WAVPRE:  cpu time      0.0194: real time      0.0197
    FEWALD:  cpu time      0.0021: real time      0.0021
    GENKIN:  cpu time      0.0036: real time      0.0036

 real space projection operators:
  total allocation   :      43071.63 KBytes
  max/ min on nodes  :       1520.39        918.33

    ORTHCH:  cpu time      0.1729: real time      0.1733
    POTLOK:  cpu time      2.2970: real time      2.3024
    EDDIAG:  cpu time      0.4722: real time      0.4733
     LOOP+:  cpu time    462.2117: real time    463.3755


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




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


    TRIAL :  cpu time      2.7074: real time      2.7138
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.7153: real time      2.7217

 eigenvalue-minimisations  :  3020
 total energy-change (2. order) : 0.2018969E-02  (-0.1040582E+00)
 number of electron     771.0000086 magnetization      -1.0000000
 augmentation part      164.2055820 magnetization       0.0054746

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.30110156
  Ewald energy   TEWEN  =     -8272.15200312
  -Hartree energ DENC   =    -61515.59386361
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.39396635
  PAW double counting   =     84671.58624513   -92105.16270006
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21602.84279269
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.19320483 eV

  energy without entropy =    -1006.19320483  energy(sigma->0) =    -1006.19320483


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




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


    TRIAL :  cpu time      3.1955: real time      3.2030
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.1967: real time      3.2044

 eigenvalue-minimisations  :  3440
 total energy-change (2. order) :-0.2891531E-02  (-0.2891532E-02)
 number of electron     771.0000086 magnetization      -1.0000000
 augmentation part      164.2055820 magnetization       0.0054746

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.30110156
  Ewald energy   TEWEN  =     -8272.15200312
  -Hartree energ DENC   =    -61515.59386361
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.39396635
  PAW double counting   =     84671.58624513   -92105.16270006
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21602.84568422
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.19609637 eV

  energy without entropy =    -1006.19609637  energy(sigma->0) =    -1006.19609637


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




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


    TRIAL :  cpu time      3.2256: real time      3.2332
    CORREC:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      3.2266: real time      3.2348

 eigenvalue-minimisations  :  3930
 total energy-change (2. order) :-0.2230945E-03  (-0.2230933E-03)
 number of electron     771.0000086 magnetization      -1.0000000
 augmentation part      164.2055820 magnetization       0.0054746

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.30110156
  Ewald energy   TEWEN  =     -8272.15200312
  -Hartree energ DENC   =    -61515.59386361
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.39396635
  PAW double counting   =     84671.58624513   -92105.16270006
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21602.84590731
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.19631946 eV

  energy without entropy =    -1006.19631946  energy(sigma->0) =    -1006.19631946


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




--------------------------------------- Iteration      5(   4)  ---------------------------------------


    TRIAL :  cpu time      3.1288: real time      3.1363
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.1303: real time      3.1378

 eigenvalue-minimisations  :  3630
 total energy-change (2. order) :-0.1379140E-04  (-0.1379223E-04)
 number of electron     771.0000086 magnetization      -1.0000000
 augmentation part      164.2055820 magnetization       0.0054746

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.30110156
  Ewald energy   TEWEN  =     -8272.15200312
  -Hartree energ DENC   =    -61515.59386361
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.39396635
  PAW double counting   =     84671.58624513   -92105.16270006
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21602.84592111
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.19633325 eV

  energy without entropy =    -1006.19633325  energy(sigma->0) =    -1006.19633325


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




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


    TRIAL :  cpu time      3.3723: real time      3.3803
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1362: real time      0.1365
    --------------------------------------------
      LOOP:  cpu time      3.5098: real time      3.5182

 eigenvalue-minimisations  :  3860
 total energy-change (2. order) :-0.2346933E-05  (-0.2346649E-05)
 number of electron     771.0000085 magnetization      -1.0000000
 augmentation part      164.2033137 magnetization       0.0048109

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.30110156
  Ewald energy   TEWEN  =     -8272.15200312
  -Hartree energ DENC   =    -61515.59386361
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.39396635
  PAW double counting   =     84671.58624513   -92105.16270006
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21602.84592345
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.19633560 eV

  energy without entropy =    -1006.19633560  energy(sigma->0) =    -1006.19633560


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




--------------------------------------- Iteration      5(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4269: real time      0.4280
    SETDIJ:  cpu time      1.7581: real time      1.7623
    TRIAL :  cpu time      1.7103: real time      1.7146
    CORREC:  cpu time      3.0936: real time      3.1012
    CHARGE:  cpu time      0.1692: real time      0.1696
    --------------------------------------------
      LOOP:  cpu time      7.1592: real time      7.1769

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3303271E-03  (-0.4110565E-04)
 number of electron     771.0000085 magnetization      -1.0000000
 augmentation part      164.2049768 magnetization       0.0047375

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.30110156
  Ewald energy   TEWEN  =     -8272.15200312
  -Hartree energ DENC   =    -61511.72851464
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.20678624
  PAW double counting   =     84675.35330388   -92108.92771823
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.52580257
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.19600527 eV

  energy without entropy =    -1006.19600527  energy(sigma->0) =    -1006.19600527


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




--------------------------------------- Iteration      5(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4598: real time      0.4609
    SETDIJ:  cpu time      1.7511: real time      1.7552
    TRIAL :  cpu time      1.7931: real time      1.7976
    CORREC:  cpu time      2.6211: real time      2.6273
    CHARGE:  cpu time      0.1375: real time      0.1378
    --------------------------------------------
      LOOP:  cpu time      6.7637: real time      6.7801

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4099419E-04  ( 0.3130927E-03)
 number of electron     771.0000085 magnetization      -1.0000000
 augmentation part      164.2055846 magnetization       0.0046235

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.30110156
  Ewald energy   TEWEN  =     -8272.15200312
  -Hartree energ DENC   =    -61512.10282720
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.22302640
  PAW double counting   =     84675.58599913   -92109.30579406
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.02239057
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.19604627 eV

  energy without entropy =    -1006.19604627  energy(sigma->0) =    -1006.19604627


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




--------------------------------------- Iteration      5(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4178: real time      0.4188
    SETDIJ:  cpu time      1.7789: real time      1.7831
    TRIAL :  cpu time      1.8715: real time      1.8762
    CORREC:  cpu time      3.0310: real time      3.0385
    CHARGE:  cpu time      0.1383: real time      0.1386
    --------------------------------------------
      LOOP:  cpu time      7.2382: real time      7.2564

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1018251E-03  (-0.2932851E-04)
 number of electron     771.0000085 magnetization      -1.0000000
 augmentation part      164.2049227 magnetization       0.0047554

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.30110156
  Ewald energy   TEWEN  =     -8272.15200312
  -Hartree energ DENC   =    -61512.46263676
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.24471822
  PAW double counting   =     84675.03940457   -92108.73682488
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.70674929
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.19614809 eV

  energy without entropy =    -1006.19614809  energy(sigma->0) =    -1006.19614809


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




--------------------------------------- Iteration      5(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4195: real time      0.4205
    SETDIJ:  cpu time      1.7905: real time      1.7947
    TRIAL :  cpu time      1.7703: real time      1.7748
    CORREC:  cpu time      3.0333: real time      3.0408
    CHARGE:  cpu time      0.1468: real time      0.1472
    --------------------------------------------
      LOOP:  cpu time      7.1614: real time      7.1793

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3066593E-04  (-0.1539164E-03)
 number of electron     771.0000085 magnetization      -1.0000000
 augmentation part      164.2102534 magnetization       0.0055260

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.30110156
  Ewald energy   TEWEN  =     -8272.15200312
  -Hartree energ DENC   =    -61512.38684110
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.24474473
  PAW double counting   =     84674.53909460   -92108.12042260
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.89869444
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.19617876 eV

  energy without entropy =    -1006.19617876  energy(sigma->0) =    -1006.19617876


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




--------------------------------------- Iteration      5(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4239: real time      0.4249
    SETDIJ:  cpu time      1.7950: real time      1.7993
    TRIAL :  cpu time      1.6900: real time      1.6943
    CORREC:  cpu time      3.1285: real time      3.1362
    CHARGE:  cpu time      0.1748: real time      0.1752
    --------------------------------------------
      LOOP:  cpu time      7.2137: real time      7.2313

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4121552E-04  (-0.1491546E-03)
 number of electron     771.0000085 magnetization      -1.0000000
 augmentation part      164.2107724 magnetization       0.0051300

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.30110156
  Ewald energy   TEWEN  =     -8272.15200312
  -Hartree energ DENC   =    -61513.97794274
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.33652040
  PAW double counting   =     84672.27302702   -92105.85654510
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.39721961
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.19621997 eV

  energy without entropy =    -1006.19621997  energy(sigma->0) =    -1006.19621997


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




--------------------------------------- Iteration      5(  11)  ---------------------------------------


    POTLOK:  cpu time      0.4838: real time      0.4849
    SETDIJ:  cpu time      1.7892: real time      1.7934
    TRIAL :  cpu time      1.7711: real time      1.7755
    CORREC:  cpu time      3.1713: real time      3.1791
    CHARGE:  cpu time      0.1638: real time      0.1642
    --------------------------------------------
      LOOP:  cpu time      7.3802: real time      7.3986

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1452950E-03  (-0.2261815E-04)
 number of electron     771.0000085 magnetization      -1.0000000
 augmentation part      164.2096798 magnetization       0.0049096

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.30110156
  Ewald energy   TEWEN  =     -8272.15200312
  -Hartree energ DENC   =    -61514.15306761
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.34201515
  PAW double counting   =     84672.64611975   -92106.32080623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.13656638
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.19636527 eV

  energy without entropy =    -1006.19636527  energy(sigma->0) =    -1006.19636527


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




--------------------------------------- Iteration      5(  12)  ---------------------------------------


    POTLOK:  cpu time      0.4622: real time      0.4633
    SETDIJ:  cpu time      1.7931: real time      1.7973
    TRIAL :  cpu time      1.7490: real time      1.7534
    CORREC:  cpu time      3.2187: real time      3.2266
    CHARGE:  cpu time      0.1385: real time      0.1388
    --------------------------------------------
      LOOP:  cpu time      7.3626: real time      7.3807

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1959584E-04  (-0.4011622E-05)
 number of electron     771.0000085 magnetization      -1.0000000
 augmentation part      164.2092575 magnetization       0.0048309

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.30110156
  Ewald energy   TEWEN  =     -8272.15200312
  -Hartree energ DENC   =    -61514.00954548
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.33490027
  PAW double counting   =     84672.66493560   -92106.27832614
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.33428916
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.19638486 eV

  energy without entropy =    -1006.19638486  energy(sigma->0) =    -1006.19638486


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




--------------------------------------- Iteration      5(  13)  ---------------------------------------


    POTLOK:  cpu time      0.4295: real time      0.4305
    SETDIJ:  cpu time      1.8116: real time      1.8159
    TRIAL :  cpu time      1.7847: real time      1.7892
    CORREC:  cpu time      3.6057: real time      3.6145
    CHARGE:  cpu time      0.1578: real time      0.1581
    --------------------------------------------
      LOOP:  cpu time      7.7903: real time      7.8096

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6971677E-06  (-0.3424761E-05)
 number of electron     771.0000085 magnetization      -1.0000000
 augmentation part      164.2089821 magnetization       0.0048246

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.30110156
  Ewald energy   TEWEN  =     -8272.15200312
  -Hartree energ DENC   =    -61513.97069900
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.33204754
  PAW double counting   =     84672.77586838   -92106.38431608
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.37522645
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.19638556 eV

  energy without entropy =    -1006.19638556  energy(sigma->0) =    -1006.19638556


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




--------------------------------------- Iteration      5(  14)  ---------------------------------------


    POTLOK:  cpu time      0.4380: real time      0.4390
    SETDIJ:  cpu time      1.8047: real time      1.8090
    TRIAL :  cpu time      1.7193: real time      1.7236
    CORREC:  cpu time      3.0698: real time      3.0773
    CHARGE:  cpu time      0.1526: real time      0.1530
    --------------------------------------------
      LOOP:  cpu time      7.1857: real time      7.2032

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1597000E-05  (-0.2635915E-05)
 number of electron     771.0000085 magnetization      -1.0000000
 augmentation part      164.2086301 magnetization       0.0048190

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.30110156
  Ewald energy   TEWEN  =     -8272.15200312
  -Hartree energ DENC   =    -61513.94469338
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.32990290
  PAW double counting   =     84672.87246807   -92106.48298201
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.39702278
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.19638716 eV

  energy without entropy =    -1006.19638716  energy(sigma->0) =    -1006.19638716


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




--------------------------------------- Iteration      5(  15)  ---------------------------------------


    POTLOK:  cpu time      0.4904: real time      0.4915
    SETDIJ:  cpu time      1.8080: real time      1.8123
    TRIAL :  cpu time      1.7849: real time      1.7894
    CORREC:  cpu time      3.0742: real time      3.0820
    CHARGE:  cpu time      0.1501: real time      0.1505
    --------------------------------------------
      LOOP:  cpu time      7.3088: real time      7.3273

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1376407E-05  (-0.2077655E-05)
 number of electron     771.0000085 magnetization      -1.0000000
 augmentation part      164.2084338 magnetization       0.0048197

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.30110156
  Ewald energy   TEWEN  =     -8272.15200312
  -Hartree energ DENC   =    -61513.89925700
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.32712287
  PAW double counting   =     84672.93176611   -92106.53346826
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.44849231
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.19638853 eV

  energy without entropy =    -1006.19638853  energy(sigma->0) =    -1006.19638853


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




--------------------------------------- Iteration      5(  16)  ---------------------------------------


    POTLOK:  cpu time      0.4813: real time      0.4824
    SETDIJ:  cpu time      1.7882: real time      1.7925
    TRIAL :  cpu time      1.7571: real time      1.7615
    CORREC:  cpu time      3.0901: real time      3.0976
    CHARGE:  cpu time      0.1379: real time      0.1383
    --------------------------------------------
      LOOP:  cpu time      7.2561: real time      7.2737

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1010936E-05  (-0.2012048E-05)
 number of electron     771.0000085 magnetization      -1.0000000
 augmentation part      164.2081615 magnetization       0.0048169

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.30110156
  Ewald energy   TEWEN  =     -8272.15200312
  -Hartree energ DENC   =    -61513.87829395
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.32548713
  PAW double counting   =     84672.99702973   -92106.59982084
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.46673166
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.19638954 eV

  energy without entropy =    -1006.19638954  energy(sigma->0) =    -1006.19638954


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




--------------------------------------- Iteration      5(  17)  ---------------------------------------


    POTLOK:  cpu time      0.4186: real time      0.4196
    SETDIJ:  cpu time      1.8018: real time      1.8060
    TRIAL :  cpu time      1.7284: real time      1.7327
    CORREC:  cpu time      3.0625: real time      3.0700
    CHARGE:  cpu time      0.1453: real time      0.1457
    --------------------------------------------
      LOOP:  cpu time      7.1579: real time      7.1754

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1374457E-05  (-0.1563216E-05)
 number of electron     771.0000085 magnetization      -1.0000000
 augmentation part      164.2080367 magnetization       0.0048200

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.30110156
  Ewald energy   TEWEN  =     -8272.15200312
  -Hartree energ DENC   =    -61513.84171169
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.32327105
  PAW double counting   =     84673.03927946   -92106.63502684
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.50814295
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.19639092 eV

  energy without entropy =    -1006.19639092  energy(sigma->0) =    -1006.19639092


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




--------------------------------------- Iteration      5(  18)  ---------------------------------------


    POTLOK:  cpu time      0.4444: real time      0.4455
    SETDIJ:  cpu time      1.8367: real time      1.8410
    TRIAL :  cpu time      1.6845: real time      1.6888
    CORREC:  cpu time      3.0407: real time      3.0481
    CHARGE:  cpu time      0.1492: real time      0.1496
    --------------------------------------------
      LOOP:  cpu time      7.1567: real time      7.1742

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9031064E-06  (-0.1732957E-05)
 number of electron     771.0000085 magnetization      -1.0000000
 augmentation part      164.2077749 magnetization       0.0048164

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.30110156
  Ewald energy   TEWEN  =     -8272.15200312
  -Hartree energ DENC   =    -61513.82997005
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.32220100
  PAW double counting   =     84673.09042268   -92106.68907707
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.51590843
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.19639182 eV

  energy without entropy =    -1006.19639182  energy(sigma->0) =    -1006.19639182


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




--------------------------------------- Iteration      5(  19)  ---------------------------------------


    POTLOK:  cpu time      0.4432: real time      0.4442
    SETDIJ:  cpu time      1.8084: real time      1.8127
    TRIAL :  cpu time      1.8366: real time      1.8412
    CORREC:  cpu time      3.1314: real time      3.1390
    CHARGE:  cpu time      0.1751: real time      0.1755
    --------------------------------------------
      LOOP:  cpu time      7.3959: real time      7.4140

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1536071E-05  (-0.1216584E-05)
 number of electron     771.0000085 magnetization      -1.0000000
 augmentation part      164.2077127 magnetization       0.0048214

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.30110156
  Ewald energy   TEWEN  =     -8272.15200312
  -Hartree energ DENC   =    -61513.79386276
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.32012159
  PAW double counting   =     84673.11803691   -92106.70802796
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.55860118
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.19639336 eV

  energy without entropy =    -1006.19639336  energy(sigma->0) =    -1006.19639336


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




--------------------------------------- Iteration      5(  20)  ---------------------------------------


    POTLOK:  cpu time      0.4908: real time      0.4920
    SETDIJ:  cpu time      1.8023: real time      1.8065
    TRIAL :  cpu time      1.7031: real time      1.7073
    CORREC:  cpu time      3.4348: real time      3.4432
    CHARGE:  cpu time      0.1381: real time      0.1385
    --------------------------------------------
      LOOP:  cpu time      7.5701: real time      7.5889

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7917115E-06  (-0.1677919E-05)
 number of electron     771.0000085 magnetization      -1.0000000
 augmentation part      164.2074260 magnetization       0.0048155

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.30110156
  Ewald energy   TEWEN  =     -8272.15200312
  -Hartree energ DENC   =    -61513.79238813
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.31960970
  PAW double counting   =     84673.16276166   -92106.75828025
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.55403717
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.19639415 eV

  energy without entropy =    -1006.19639415  energy(sigma->0) =    -1006.19639415


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




--------------------------------------- Iteration      5(  21)  ---------------------------------------


    POTLOK:  cpu time      0.4181: real time      0.4191
    SETDIJ:  cpu time      1.7893: real time      1.7935
    TRIAL :  cpu time      1.7349: real time      1.7393
    CORREC:  cpu time      3.0774: real time      3.0849
    CHARGE:  cpu time      0.1386: real time      0.1389
    --------------------------------------------
      LOOP:  cpu time      7.1595: real time      7.1771

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1863096E-05  (-0.1007315E-05)
 number of electron     771.0000085 magnetization      -1.0000000
 augmentation part      164.2074131 magnetization       0.0048219

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.30110156
  Ewald energy   TEWEN  =     -8272.15200312
  -Hartree energ DENC   =    -61513.75355676
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.31747949
  PAW double counting   =     84673.17905581   -92106.76314485
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.60216975
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.19639601 eV

  energy without entropy =    -1006.19639601  energy(sigma->0) =    -1006.19639601


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




--------------------------------------- Iteration      5(  22)  ---------------------------------------


    POTLOK:  cpu time      0.4180: real time      0.4190
    SETDIJ:  cpu time      1.7980: real time      1.8022
    TRIAL :  cpu time      1.6832: real time      1.6874
    CORREC:  cpu time      3.0671: real time      3.0746
    CHARGE:  cpu time      0.1377: real time      0.1381
    --------------------------------------------
      LOOP:  cpu time      7.1053: real time      7.1227

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7380877E-06  (-0.1495087E-05)
 number of electron     771.0000085 magnetization      -1.0000000
 augmentation part      164.2071334 magnetization       0.0048143

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.30110156
  Ewald energy   TEWEN  =     -8272.15200312
  -Hartree energ DENC   =    -61513.76155942
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.31746265
  PAW double counting   =     84673.22055978   -92106.81266480
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.58613501
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.19639675 eV

  energy without entropy =    -1006.19639675  energy(sigma->0) =    -1006.19639675


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




--------------------------------------- Iteration      5(  23)  ---------------------------------------


    POTLOK:  cpu time      0.4185: real time      0.4195
    SETDIJ:  cpu time      1.8168: real time      1.8211
    TRIAL :  cpu time      1.9506: real time      1.9554
    CORREC:  cpu time      3.1653: real time      3.1736
    CHARGE:  cpu time      0.1480: real time      0.1484
    --------------------------------------------
      LOOP:  cpu time      7.5005: real time      7.5193

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1750173E-05  (-0.6968785E-06)
 number of electron     771.0000085 magnetization      -1.0000000
 augmentation part      164.2071313 magnetization       0.0048185

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.30110156
  Ewald energy   TEWEN  =     -8272.15200312
  -Hartree energ DENC   =    -61513.72650905
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.31560553
  PAW double counting   =     84673.22625230   -92106.80613854
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.63154879
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.19639850 eV

  energy without entropy =    -1006.19639850  energy(sigma->0) =    -1006.19639850


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




--------------------------------------- Iteration      5(  24)  ---------------------------------------


    POTLOK:  cpu time      0.4968: real time      0.4980
    SETDIJ:  cpu time      1.8156: real time      1.8216
    TRIAL :  cpu time      1.6931: real time      1.6978
    CORREC:  cpu time      3.0427: real time      3.0511
    CHARGE:  cpu time      0.1396: real time      0.1402
    --------------------------------------------
      LOOP:  cpu time      7.1887: real time      7.2102

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3891328E-06  (-0.7504188E-06)
 number of electron     771.0000085 magnetization      -1.0000000
 augmentation part      164.2070179 magnetization       0.0048156

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.30110156
  Ewald energy   TEWEN  =     -8272.15200312
  -Hartree energ DENC   =    -61513.73523375
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.31575761
  PAW double counting   =     84673.25362729   -92106.83959018
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.61689992
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.19639889 eV

  energy without entropy =    -1006.19639889  energy(sigma->0) =    -1006.19639889


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




--------------------------------------- Iteration      5(  25)  ---------------------------------------


    POTLOK:  cpu time      0.4191: real time      0.4201
    SETDIJ:  cpu time      1.8076: real time      1.8124
    TRIAL :  cpu time      1.6838: real time      1.6888
    CORREC:  cpu time      3.0721: real time      3.0806
    CHARGE:  cpu time      0.1386: real time      0.1389
    --------------------------------------------
      LOOP:  cpu time      7.1220: real time      7.1421

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6173505E-06  (-0.5853815E-06)
 number of electron     771.0000085 magnetization      -1.0000000
 augmentation part      164.2069570 magnetization       0.0048147

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.30110156
  Ewald energy   TEWEN  =     -8272.15200312
  -Hartree energ DENC   =    -61513.72518775
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.31515282
  PAW double counting   =     84673.26058011   -92106.84320676
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.62967799
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.19639951 eV

  energy without entropy =    -1006.19639951  energy(sigma->0) =    -1006.19639951


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




--------------------------------------- Iteration      5(  26)  ---------------------------------------


    POTLOK:  cpu time      0.4186: real time      0.4197
    SETDIJ:  cpu time      1.8320: real time      1.8368
    TRIAL :  cpu time      1.7232: real time      1.7283
    CORREC:  cpu time      3.0528: real time      3.0613
    CHARGE:  cpu time      0.1377: real time      0.1380
    --------------------------------------------
      LOOP:  cpu time      7.1656: real time      7.1856

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3434543E-06  (-0.5952983E-06)
 number of electron     771.0000085 magnetization      -1.0000000
 augmentation part      164.2068739 magnetization       0.0048121

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.30110156
  Ewald energy   TEWEN  =     -8272.15200312
  -Hartree energ DENC   =    -61513.72311287
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.31491850
  PAW double counting   =     84673.27107195   -92106.85371045
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.63150703
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.19639985 eV

  energy without entropy =    -1006.19639985  energy(sigma->0) =    -1006.19639985


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




--------------------------------------- Iteration      5(  27)  ---------------------------------------


    POTLOK:  cpu time      0.4232: real time      0.4243
    SETDIJ:  cpu time      1.8251: real time      1.8299
    TRIAL :  cpu time      1.8715: real time      1.8770
    CORREC:  cpu time      3.1227: real time      3.1314
    CHARGE:  cpu time      0.1454: real time      0.1457
    --------------------------------------------
      LOOP:  cpu time      7.3892: real time      7.4098

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4235917E-06  (-0.6146810E-06)
 number of electron     771.0000085 magnetization      -1.0000000
 augmentation part      164.2067964 magnetization       0.0048096

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.30110156
  Ewald energy   TEWEN  =     -8272.15200312
  -Hartree energ DENC   =    -61513.71761203
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.31455001
  PAW double counting   =     84673.27689332   -92106.85767262
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.63849900
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.19640028 eV

  energy without entropy =    -1006.19640028  energy(sigma->0) =    -1006.19640028


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




--------------------------------------- Iteration      5(  28)  ---------------------------------------


    POTLOK:  cpu time      0.4811: real time      0.4825
    SETDIJ:  cpu time      1.7985: real time      1.8034
    TRIAL :  cpu time      1.7650: real time      1.7699
    CORREC:  cpu time      3.1068: real time      3.1153
    CHARGE:  cpu time      0.1664: real time      0.1671
    --------------------------------------------
      LOOP:  cpu time      7.3190: real time      7.3397

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5179609E-06  (-0.7118374E-06)
 number of electron     771.0000085 magnetization      -1.0000000
 augmentation part      164.2066996 magnetization       0.0048060

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.30110156
  Ewald energy   TEWEN  =     -8272.15200312
  -Hartree energ DENC   =    -61513.71412152
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.31425818
  PAW double counting   =     84673.28464120   -92106.86444465
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.64267406
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.19640079 eV

  energy without entropy =    -1006.19640079  energy(sigma->0) =    -1006.19640079


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




--------------------------------------- Iteration      5(  29)  ---------------------------------------


    POTLOK:  cpu time      0.4945: real time      0.4957
    SETDIJ:  cpu time      1.8033: real time      1.8081
    TRIAL :  cpu time      1.7246: real time      1.7296
    CORREC:  cpu time      3.0377: real time      3.0461
    CHARGE:  cpu time      0.1378: real time      0.1381
    --------------------------------------------
      LOOP:  cpu time      7.1989: real time      7.2190

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7647468E-06  (-0.6969787E-06)
 number of electron     771.0000085 magnetization      -1.0000000
 augmentation part      164.2066103 magnetization       0.0048027

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.30110156
  Ewald energy   TEWEN  =     -8272.15200312
  -Hartree energ DENC   =    -61513.70916733
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.31388875
  PAW double counting   =     84673.29101281   -92106.86908976
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.64898608
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.19640156 eV

  energy without entropy =    -1006.19640156  energy(sigma->0) =    -1006.19640156


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




--------------------------------------- Iteration      5(  30)  ---------------------------------------


    POTLOK:  cpu time      0.4178: real time      0.4189
    SETDIJ:  cpu time      1.7980: real time      1.8028
    TRIAL :  cpu time      1.8375: real time      1.8427
    CORREC:  cpu time      3.0716: real time      3.0803
    CHARGE:  cpu time      0.1370: real time      0.1373
    --------------------------------------------
      LOOP:  cpu time      7.2628: real time      7.2833

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7643248E-06  (-0.7203466E-06)
 number of electron     771.0000085 magnetization      -1.0000000
 augmentation part      164.2065226 magnetization       0.0047995

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.30110156
  Ewald energy   TEWEN  =     -8272.15200312
  -Hartree energ DENC   =    -61513.70555475
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.31358809
  PAW double counting   =     84673.29687084   -92106.87364184
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.65360472
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.19640232 eV

  energy without entropy =    -1006.19640232  energy(sigma->0) =    -1006.19640232


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




--------------------------------------- Iteration      5(  31)  ---------------------------------------


    POTLOK:  cpu time      0.4165: real time      0.4177
    SETDIJ:  cpu time      1.8018: real time      1.8064
    TRIAL :  cpu time      1.7610: real time      1.7663
    CORREC:  cpu time      3.1533: real time      3.1620
    CHARGE:  cpu time      0.1390: real time      0.1394
    --------------------------------------------
      LOOP:  cpu time      7.2728: real time      7.2931

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8003699E-06  (-0.7345356E-06)
 number of electron     771.0000085 magnetization      -1.0000000
 augmentation part      164.2064547 magnetization       0.0047969

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.30110156
  Ewald energy   TEWEN  =     -8272.15200312
  -Hartree energ DENC   =    -61513.70199141
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.31330266
  PAW double counting   =     84673.29982338   -92106.87509493
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.65838287
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.19640312 eV

  energy without entropy =    -1006.19640312  energy(sigma->0) =    -1006.19640312


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




--------------------------------------- Iteration      5(  32)  ---------------------------------------


    POTLOK:  cpu time      0.4231: real time      0.4244
    SETDIJ:  cpu time      1.8059: real time      1.8107
    TRIAL :  cpu time      1.8634: real time      1.8681
    CORREC:  cpu time     12.4180: real time     12.4484
    CHARGE:  cpu time      0.1387: real time      0.1391
    --------------------------------------------
      LOOP:  cpu time     16.6500: real time     16.6921

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7373019E-06  ( 0.2266955E-05)
 number of electron     771.0000085 magnetization      -1.0000000
 augmentation part      164.2054477 magnetization       0.0047583

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.30110156
  Ewald energy   TEWEN  =     -8272.15200312
  -Hartree energ DENC   =    -61513.69993971
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.31311319
  PAW double counting   =     84673.30257240   -92106.87683600
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.66125378
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.19640386 eV

  energy without entropy =    -1006.19640386  energy(sigma->0) =    -1006.19640386


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




--------------------------------------- Iteration      5(  33)  ---------------------------------------


    POTLOK:  cpu time      0.4202: real time      0.4212
    SETDIJ:  cpu time      1.8035: real time      1.8078
    TRIAL :  cpu time      1.7387: real time      1.7431
    CORREC:  cpu time      3.0351: real time      3.0425
    CHARGE:  cpu time      0.1390: real time      0.1393
    --------------------------------------------
      LOOP:  cpu time      7.1378: real time      7.1552

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7981987E-05  (-0.7504386E-05)
 number of electron     771.0000085 magnetization      -1.0000000
 augmentation part      164.2041880 magnetization       0.0047098

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.30110156
  Ewald energy   TEWEN  =     -8272.15200312
  -Hartree energ DENC   =    -61513.66905404
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.31031765
  PAW double counting   =     84673.32523151   -92106.88361670
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.70523031
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.19641184 eV

  energy without entropy =    -1006.19641184  energy(sigma->0) =    -1006.19641184


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




--------------------------------------- Iteration      5(  34)  ---------------------------------------


    POTLOK:  cpu time      0.4191: real time      0.4201
    SETDIJ:  cpu time      1.8034: real time      1.8076
    TRIAL :  cpu time      1.8041: real time      1.8086
    CORREC:  cpu time      3.1367: real time      3.1444
    CHARGE:  cpu time      0.1617: real time      0.1621
    --------------------------------------------
      LOOP:  cpu time      7.3259: real time      7.3441

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7876108E-05  (-0.1785225E-05)
 number of electron     771.0000085 magnetization      -1.0000000
 augmentation part      164.2039315 magnetization       0.0046992

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.30110156
  Ewald energy   TEWEN  =     -8272.15200312
  -Hartree energ DENC   =    -61513.63451975
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30709252
  PAW double counting   =     84673.34294588   -92106.88061170
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.75726671
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.19641972 eV

  energy without entropy =    -1006.19641972  energy(sigma->0) =    -1006.19641972


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




--------------------------------------- Iteration      5(  35)  ---------------------------------------


    POTLOK:  cpu time      0.5063: real time      0.5075
    SETDIJ:  cpu time      1.8019: real time      1.8061
    TRIAL :  cpu time      1.8751: real time      1.8798
    CORREC:  cpu time      3.1283: real time      3.1359
    CHARGE:  cpu time      0.1564: real time      0.1568
    --------------------------------------------
      LOOP:  cpu time      7.4690: real time      7.4875

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1692621E-05  (-0.8126976E-06)
 number of electron     771.0000085 magnetization      -1.0000000
 augmentation part      164.2038864 magnetization       0.0046956

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.30110156
  Ewald energy   TEWEN  =     -8272.15200312
  -Hartree energ DENC   =    -61513.63348632
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30681367
  PAW double counting   =     84673.33385798   -92106.86637148
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.76317532
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.19642141 eV

  energy without entropy =    -1006.19642141  energy(sigma->0) =    -1006.19642141


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




--------------------------------------- Iteration      5(  36)  ---------------------------------------


    POTLOK:  cpu time      0.4821: real time      0.4832
    SETDIJ:  cpu time      1.8991: real time      1.9036
    TRIAL :  cpu time      1.6875: real time      1.6918
    CORREC:  cpu time      2.5747: real time      2.5807
    CHARGE:  cpu time      0.1379: real time      0.1382
    --------------------------------------------
      LOOP:  cpu time      6.7826: real time      6.7990

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1018794E-05  ( 0.5561067E-05)
 number of electron     771.0000085 magnetization      -1.0000000
 augmentation part      164.2039044 magnetization       0.0046910

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.30110156
  Ewald energy   TEWEN  =     -8272.15200312
  -Hartree energ DENC   =    -61513.64781120
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30766434
  PAW double counting   =     84673.30412957   -92106.83377688
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.75256832
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.19642243 eV

  energy without entropy =    -1006.19642243  energy(sigma->0) =    -1006.19642243


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




--------------------------------------- Iteration      5(  37)  ---------------------------------------


    POTLOK:  cpu time      0.4147: real time      0.4157
    SETDIJ:  cpu time      1.7928: real time      1.7971
    TRIAL :  cpu time      1.8014: real time      1.8059
    CORREC:  cpu time      3.0594: real time      3.0669
    CHARGE:  cpu time      0.1380: real time      0.1383
    --------------------------------------------
      LOOP:  cpu time      7.2071: real time      7.2251

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2634828E-05  (-0.3271211E-05)
 number of electron     771.0000085 magnetization      -1.0000000
 augmentation part      164.2040419 magnetization       0.0046827

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.30110156
  Ewald energy   TEWEN  =     -8272.15200312
  -Hartree energ DENC   =    -61513.70237523
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.31103357
  PAW double counting   =     84673.20507244   -92106.72849858
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.70759731
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.19642506 eV

  energy without entropy =    -1006.19642506  energy(sigma->0) =    -1006.19642506


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




--------------------------------------- Iteration      5(  38)  ---------------------------------------


    POTLOK:  cpu time      0.4185: real time      0.4195
    SETDIJ:  cpu time      1.8085: real time      1.8127
    TRIAL :  cpu time      1.7862: real time      1.7906
    CORREC:  cpu time      3.1898: real time      3.1976
    CHARGE:  cpu time      0.1389: real time      0.1392
    --------------------------------------------
      LOOP:  cpu time      7.3427: real time      7.3611

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2523477E-05  (-0.2879449E-05)
 number of electron     771.0000085 magnetization      -1.0000000
 augmentation part      164.2040057 magnetization       0.0046826

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.30110156
  Ewald energy   TEWEN  =     -8272.15200312
  -Hartree energ DENC   =    -61513.86749950
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.32124124
  PAW double counting   =     84672.92497134   -92106.43320446
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.56787625
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.19642759 eV

  energy without entropy =    -1006.19642759  energy(sigma->0) =    -1006.19642759


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




--------------------------------------- Iteration      5(  39)  ---------------------------------------


    POTLOK:  cpu time      0.4236: real time      0.4247
    SETDIJ:  cpu time      1.7873: real time      1.7916
    TRIAL :  cpu time      1.7809: real time      1.7854
    CORREC:  cpu time      3.1253: real time      3.1329
    CHARGE:  cpu time      0.1464: real time      0.1467
    --------------------------------------------
      LOOP:  cpu time      7.2648: real time      7.2826

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2671746E-05  (-0.6180671E-06)
 number of electron     771.0000085 magnetization      -1.0000000
 augmentation part      164.2039579 magnetization       0.0046830

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.30110156
  Ewald energy   TEWEN  =     -8272.15200312
  -Hartree energ DENC   =    -61513.86048103
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.32082026
  PAW double counting   =     84672.94011110   -92106.44837748
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.57444316
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.19643026 eV

  energy without entropy =    -1006.19643026  energy(sigma->0) =    -1006.19643026


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




--------------------------------------- Iteration      5(  40)  ---------------------------------------


    POTLOK:  cpu time      0.4466: real time      0.4477
    SETDIJ:  cpu time      1.7982: real time      1.8024
    TRIAL :  cpu time      1.6864: real time      1.6906
    CORREC:  cpu time      3.0653: real time      3.0728
    CHARGE:  cpu time      0.1470: real time      0.1473
    --------------------------------------------
      LOOP:  cpu time      7.1444: real time      7.1623

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4138274E-06  (-0.3420545E-06)
 number of electron     771.0000085 magnetization      -1.0000000
 augmentation part      164.2039089 magnetization       0.0046843

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.30110156
  Ewald energy   TEWEN  =     -8272.15200312
  -Hartree energ DENC   =    -61513.85102047
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.32025106
  PAW double counting   =     84672.96087629   -92106.46933152
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.58314607
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.19643067 eV

  energy without entropy =    -1006.19643067  energy(sigma->0) =    -1006.19643067


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




--------------------------------------- Iteration      5(  41)  ---------------------------------------


    POTLOK:  cpu time      0.4462: real time      0.4473
    SETDIJ:  cpu time      1.8038: real time      1.8081
    TRIAL :  cpu time      1.6918: real time      1.6961
    CORREC:  cpu time      3.0696: real time      3.0771
    CHARGE:  cpu time      0.1381: real time      0.1385
    --------------------------------------------
      LOOP:  cpu time      7.1506: real time      7.1684

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1166045E-06  (-0.2817722E-06)
 number of electron     771.0000085 magnetization      -1.0000000
 augmentation part      164.2038744 magnetization       0.0046869

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.30110156
  Ewald energy   TEWEN  =     -8272.15200312
  -Hartree energ DENC   =    -61513.84120583
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.31966723
  PAW double counting   =     84672.98162666   -92106.49025117
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.59220772
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.19643079 eV

  energy without entropy =    -1006.19643079  energy(sigma->0) =    -1006.19643079


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




--------------------------------------- Iteration      5(  42)  ---------------------------------------


    POTLOK:  cpu time      0.4230: real time      0.4240
    SETDIJ:  cpu time      1.8263: real time      1.8306
    TRIAL :  cpu time      1.6987: real time      1.7030
    CORREC:  cpu time      3.1532: real time      3.1609
    CHARGE:  cpu time      0.1666: real time      0.1670
    --------------------------------------------
      LOOP:  cpu time      7.2688: real time      7.2869

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2084853E-06  (-0.2305721E-06)
 number of electron     771.0000085 magnetization      -1.0000000
 augmentation part      164.2038414 magnetization       0.0046895

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.30110156
  Ewald energy   TEWEN  =     -8272.15200312
  -Hartree energ DENC   =    -61513.83402916
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.31925484
  PAW double counting   =     84672.99517790   -92106.50382150
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.59895314
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.19643100 eV

  energy without entropy =    -1006.19643100  energy(sigma->0) =    -1006.19643100


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




--------------------------------------- Iteration      5(  43)  ---------------------------------------


    POTLOK:  cpu time      0.4670: real time      0.4681
    SETDIJ:  cpu time      1.7862: real time      1.7904
    TRIAL :  cpu time      1.8080: real time      1.8125
    CORREC:  cpu time      3.1495: real time      3.1572
    CHARGE:  cpu time      0.1378: real time      0.1381
    --------------------------------------------
      LOOP:  cpu time      7.3498: real time      7.3678

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1933222E-06  (-0.2655820E-06)
 number of electron     771.0000085 magnetization      -1.0000000
 augmentation part      164.2038009 magnetization       0.0046929

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.30110156
  Ewald energy   TEWEN  =     -8272.15200312
  -Hartree energ DENC   =    -61513.82698371
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.31885306
  PAW double counting   =     84673.00868840   -92106.51743067
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.60549832
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.19643119 eV

  energy without entropy =    -1006.19643119  energy(sigma->0) =    -1006.19643119


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




--------------------------------------- Iteration      5(  44)  ---------------------------------------


    POTLOK:  cpu time      0.4186: real time      0.4195
    SETDIJ:  cpu time      1.7988: real time      1.8031
    TRIAL :  cpu time      1.7578: real time      1.7622
    CORREC:  cpu time      3.0763: real time      3.0838
    CHARGE:  cpu time      0.1593: real time      0.1597
    --------------------------------------------
      LOOP:  cpu time      7.2120: real time      7.2296

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2956658E-06  (-0.3301114E-06)
 number of electron     771.0000085 magnetization      -1.0000000
 augmentation part      164.2037693 magnetization       0.0046979

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.30110156
  Ewald energy   TEWEN  =     -8272.15200312
  -Hartree energ DENC   =    -61513.81822088
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.31837171
  PAW double counting   =     84673.02350395   -92106.53206475
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.61396156
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.19643149 eV

  energy without entropy =    -1006.19643149  energy(sigma->0) =    -1006.19643149


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




--------------------------------------- Iteration      5(  45)  ---------------------------------------


    POTLOK:  cpu time      0.4238: real time      0.4248
    SETDIJ:  cpu time      1.8012: real time      1.8055
    TRIAL :  cpu time      1.7009: real time      1.7052
    CORREC:  cpu time      2.6004: real time      2.6066
    CHARGE:  cpu time      0.1391: real time      0.1395
    --------------------------------------------
      LOOP:  cpu time      6.6669: real time      6.6828

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4323520E-06  ( 0.2152996E-05)
 number of electron     771.0000085 magnetization      -1.0000000
 augmentation part      164.2037075 magnetization       0.0046972

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.30110156
  Ewald energy   TEWEN  =     -8272.15200312
  -Hartree energ DENC   =    -61513.81068815
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.31792842
  PAW double counting   =     84673.04370837   -92106.55337948
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.61994113
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.19643192 eV

  energy without entropy =    -1006.19643192  energy(sigma->0) =    -1006.19643192


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




--------------------------------------- Iteration      5(  46)  ---------------------------------------


    POTLOK:  cpu time      0.4179: real time      0.4189
    SETDIJ:  cpu time      1.8233: real time      1.8276
    TRIAL :  cpu time      1.6842: real time      1.6885
    CORREC:  cpu time      3.1336: real time      3.1412
    CHARGE:  cpu time      0.1655: real time      0.1659
    --------------------------------------------
      LOOP:  cpu time      7.2255: real time      7.2434

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4130998E-06  (-0.4450973E-06)
 number of electron     771.0000085 magnetization      -1.0000000
 augmentation part      164.2037332 magnetization       0.0047060

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.30110156
  Ewald energy   TEWEN  =     -8272.15200312
  -Hartree energ DENC   =    -61513.79800078
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.31738057
  PAW double counting   =     84673.04101870   -92106.54633110
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.63643978
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.19643233 eV

  energy without entropy =    -1006.19643233  energy(sigma->0) =    -1006.19643233


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




--------------------------------------- Iteration      5(  47)  ---------------------------------------


    POTLOK:  cpu time      0.4919: real time      0.4930
    SETDIJ:  cpu time      1.7853: real time      1.7895
    TRIAL :  cpu time      1.7098: real time      1.7141
    CORREC:  cpu time      2.6724: real time      2.6787
    CHARGE:  cpu time      0.1513: real time      0.1516
    --------------------------------------------
      LOOP:  cpu time      6.8122: real time      6.8285

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4699250E-06  ( 0.1734150E-05)
 number of electron     771.0000085 magnetization      -1.0000000
 augmentation part      164.2035960 magnetization       0.0047007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.30110156
  Ewald energy   TEWEN  =     -8272.15200312
  -Hartree energ DENC   =    -61513.80066541
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.31734697
  PAW double counting   =     84673.07656901   -92106.58853892
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.62708450
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.19643280 eV

  energy without entropy =    -1006.19643280  energy(sigma->0) =    -1006.19643280


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




--------------------------------------- Iteration      5(  48)  ---------------------------------------


    POTLOK:  cpu time      0.4778: real time      0.4789
    SETDIJ:  cpu time      1.8005: real time      1.8048
    TRIAL :  cpu time      1.7972: real time      1.8017
    CORREC:  cpu time      3.0748: real time      3.0824
    CHARGE:  cpu time      0.1384: real time      0.1387
    --------------------------------------------
      LOOP:  cpu time      7.2896: real time      7.3079

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5430047E-06  (-0.1424234E-06)
 number of electron     771.0000085 magnetization      -1.0000000
 augmentation part      164.2036696 magnetization       0.0047050

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.30110156
  Ewald energy   TEWEN  =     -8272.15200312
  -Hartree energ DENC   =    -61513.77378225
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.31629486
  PAW double counting   =     84673.04972374   -92106.54885777
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.66575198
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.19643335 eV

  energy without entropy =    -1006.19643335  energy(sigma->0) =    -1006.19643335


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




--------------------------------------- Iteration      5(  49)  ---------------------------------------


    POTLOK:  cpu time      0.4195: real time      0.4205
    SETDIJ:  cpu time      1.8016: real time      1.8059
    TRIAL :  cpu time      1.7365: real time      1.7408
    CORREC:  cpu time      3.0770: real time      3.0846
    EDDIAG:  cpu time      0.4714: real time      0.4725
    CHARGE:  cpu time      0.1415: real time      0.1419
    --------------------------------------------
      LOOP:  cpu time      7.6489: real time      7.6675

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2396700E-07  (-0.4025893E-07)
 number of electron     771.0000085 magnetization      -1.0000000
 augmentation part      164.2036999 magnetization       0.0047072

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.30110156
  Ewald energy   TEWEN  =     -8272.15200312
  -Hartree energ DENC   =    -61513.78779909
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.31684013
  PAW double counting   =     84673.06728428   -92106.57359803
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.64510065
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.19643332 eV

  energy without entropy =    -1006.19643332  energy(sigma->0) =    -1006.19643332


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


  average scaling for gradient   0.3902


 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 -85.3541       2 -52.8366       3 -52.0578       4 -52.8504       5 -53.2868
       6 -52.1498       7 -52.2600       8 -53.2830       9 -53.0820      10-104.5066
      11-105.4513      12-105.1861      13-105.1264      14-104.7291      15-104.7230
      16-104.4782      17-105.1717      18-105.5178      19-105.8341      20-104.6043
      21-106.0752      22-105.3380      23-104.5090      24 -85.6870      25 -85.5802
      26 -85.1756      27 -84.9979      28 -85.4106      29 -85.5196      30 -85.6128
      31 -84.3393      32 -85.0977      33 -84.9643      34 -84.4806      35 -84.7930
      36 -85.3597      37 -85.1105      38-124.8026      39-125.7988      40-124.2461
      41-125.3501      42-124.2992      43-124.2650      44-125.2359      45-125.5685
      46-125.4717      47-124.0857      48-125.5419      49-125.0790      50-125.2504
      51-125.5812      52-125.3213      53-124.7129      54-124.9391      55-125.8284
      56-122.4566      57-125.8244      58-124.6719      59-126.8105      60-123.6406
      61-123.6612      62-126.6361      63-123.8780      64-125.1352      65-122.4181
      66-124.5150      67-124.6948      68-122.4818      69-126.6915      70-125.8596
      71-125.8714      72-125.2482      73-125.6430      74-124.6060      75-123.8948
      76-125.0681      77-126.2584      78-125.0730      79-125.0720      80-125.5480
      81-124.9862      82-125.2004      83-125.1561      84-123.4872      85-125.8259
      86-123.5478      87-126.0008      88-123.8227      89-124.5825      90-125.6233
      91-126.2351      92-124.6083      93-124.8081      94-125.5908      95-125.4306
      96-125.0539      97-125.4875      98-125.3630      99-125.4069     100-124.5810
     101-125.0187     102-125.1874     103-125.1914     104-124.9454     105-125.6624
     106-125.2406     107-125.0775     108-124.8821     109-125.2649
 
 
 
 E-fermi :   1.7693     XC(G=0):  -6.9103     alpha+bet : -6.3298

 Fermi energy:         1.7692934152

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -139.2321      1.00000
      2    -139.2286      1.00000
      3    -139.0269      1.00000
      4    -138.7914      1.00000
      5    -138.7717      1.00000
      6    -138.1942      1.00000
      7    -138.0822      1.00000
      8    -137.9921      1.00000
      9    -112.6316      1.00000
     10    -106.8999      1.00000
     11    -106.6595      1.00000
     12    -106.3438      1.00000
     13    -106.2750      1.00000
     14    -106.1603      1.00000
     15    -106.0085      1.00000
     16    -105.9934      1.00000
     17    -105.9491      1.00000
     18    -105.5522      1.00000
     19    -105.5474      1.00000
     20    -105.4261      1.00000
     21    -105.3316      1.00000
     22    -105.3300      1.00000
     23    -105.3012      1.00000
     24     -93.4811      1.00000
     25     -93.4793      1.00000
     26     -93.4604      1.00000
     27     -93.4497      1.00000
     28     -93.4073      1.00000
     29     -93.4038      1.00000
     30     -93.2712      1.00000
     31     -93.2549      1.00000
     32     -93.2069      1.00000
     33     -93.0460      1.00000
     34     -93.0242      1.00000
     35     -93.0133      1.00000
     36     -92.9978      1.00000
     37     -92.9672      1.00000
     38     -92.9392      1.00000
     39     -92.4657      1.00000
     40     -92.3998      1.00000
     41     -92.3564      1.00000
     42     -92.3521      1.00000
     43     -92.3050      1.00000
     44     -92.2630      1.00000
     45     -92.2353      1.00000
     46     -92.2030      1.00000
     47     -92.1532      1.00000
     48     -68.5656      1.00000
     49     -68.5331      1.00000
     50     -68.5065      1.00000
     51     -66.6414      1.00000
     52     -66.6286      1.00000
     53     -66.6165      1.00000
     54     -66.4050      1.00000
     55     -66.3859      1.00000
     56     -66.3726      1.00000
     57     -66.1008      1.00000
     58     -66.0777      1.00000
     59     -66.0367      1.00000
     60     -66.0355      1.00000
     61     -65.9987      1.00000
     62     -65.9778      1.00000
     63     -65.9137      1.00000
     64     -65.8898      1.00000
     65     -65.8655      1.00000
     66     -65.7771      1.00000
     67     -65.7562      1.00000
     68     -65.7303      1.00000
     69     -65.7276      1.00000
     70     -65.7129      1.00000
     71     -65.7058      1.00000
     72     -65.6834      1.00000
     73     -65.6793      1.00000
     74     -65.6422      1.00000
     75     -65.3219      1.00000
     76     -65.3195      1.00000
     77     -65.2955      1.00000
     78     -65.2885      1.00000
     79     -65.2247      1.00000
     80     -65.2134      1.00000
     81     -65.2087      1.00000
     82     -65.1608      1.00000
     83     -65.1145      1.00000
     84     -65.0931      1.00000
     85     -65.0885      1.00000
     86     -65.0863      1.00000
     87     -65.0782      1.00000
     88     -65.0741      1.00000
     89     -65.0320      1.00000
     90     -65.0051      1.00000
     91     -64.9892      1.00000
     92     -64.9670      1.00000
     93     -25.4978      1.00000
     94     -25.3769      1.00000
     95     -25.2863      1.00000
     96     -24.6011      1.00000
     97     -24.5897      1.00000
     98     -24.5459      1.00000
     99     -24.4089      1.00000
    100     -24.3696      1.00000
    101     -24.3386      1.00000
    102     -24.2060      1.00000
    103     -24.1734      1.00000
    104     -24.1340      1.00000
    105     -23.8347      1.00000
    106     -23.6837      1.00000
    107     -23.2667      1.00000
    108     -22.9359      1.00000
    109     -22.8951      1.00000
    110     -22.8356      1.00000
    111     -22.6997      1.00000
    112     -22.6912      1.00000
    113     -22.5896      1.00000
    114     -22.4988      1.00000
    115     -22.4658      1.00000
    116     -22.4317      1.00000
    117     -22.3837      1.00000
    118     -22.3420      1.00000
    119     -22.2634      1.00000
    120     -22.2555      1.00000
    121     -22.1923      1.00000
    122     -22.1575      1.00000
    123     -22.1442      1.00000
    124     -22.0847      1.00000
    125     -22.0704      1.00000
    126     -22.0544      1.00000
    127     -22.0301      1.00000
    128     -21.9928      1.00000
    129     -21.9514      1.00000
    130     -21.9309      1.00000
    131     -21.9135      1.00000
    132     -21.8730      1.00000
    133     -21.8403      1.00000
    134     -21.8226      1.00000
    135     -21.7984      1.00000
    136     -21.7200      1.00000
    137     -21.7161      1.00000
    138     -21.6806      1.00000
    139     -21.6079      1.00000
    140     -21.5884      1.00000
    141     -21.5305      1.00000
    142     -21.5145      1.00000
    143     -21.4414      1.00000
    144     -21.4249      1.00000
    145     -21.3715      1.00000
    146     -21.3199      1.00000
    147     -21.2596      1.00000
    148     -21.2261      1.00000
    149     -21.1310      1.00000
    150     -20.9399      1.00000
    151     -20.6783      1.00000
    152     -20.6598      1.00000
    153     -20.5665      1.00000
    154     -20.4883      1.00000
    155     -20.4682      1.00000
    156     -20.4432      1.00000
    157     -20.2304      1.00000
    158     -20.1956      1.00000
    159     -20.1196      1.00000
    160     -19.8798      1.00000
    161     -19.8118      1.00000
    162     -18.5634      1.00000
    163     -18.5369      1.00000
    164     -18.4860      1.00000
    165     -13.8835      1.00000
    166     -13.5591      1.00000
    167     -13.4204      1.00000
    168     -12.6679      1.00000
    169     -12.5240      1.00000
    170     -12.4232      1.00000
    171     -12.2475      1.00000
    172     -11.7409      1.00000
    173     -11.6271      1.00000
    174     -11.5647      1.00000
    175     -11.4778      1.00000
    176     -11.3410      1.00000
    177     -11.2155      1.00000
    178     -10.9187      1.00000
    179     -10.8291      1.00000
    180     -10.6081      1.00000
    181     -10.4983      1.00000
    182     -10.4239      1.00000
    183     -10.2186      1.00000
    184     -10.0938      1.00000
    185     -10.0425      1.00000
    186     -10.0227      1.00000
    187      -9.9464      1.00000
    188      -9.8771      1.00000
    189      -9.8180      1.00000
    190      -9.7427      1.00000
    191      -9.7022      1.00000
    192      -9.6481      1.00000
    193      -9.5692      1.00000
    194      -9.5122      1.00000
    195      -9.4554      1.00000
    196      -9.4122      1.00000
    197      -9.2931      1.00000
    198      -9.2664      1.00000
    199      -9.1702      1.00000
    200      -9.1556      1.00000
    201      -9.0625      1.00000
    202      -9.0261      1.00000
    203      -8.9874      1.00000
    204      -8.9621      1.00000
    205      -8.8439      1.00000
    206      -8.7832      1.00000
    207      -8.7121      1.00000
    208      -8.6664      1.00000
    209      -8.6217      1.00000
    210      -8.5976      1.00000
    211      -8.5937      1.00000
    212      -8.5457      1.00000
    213      -8.5241      1.00000
    214      -8.4968      1.00000
    215      -8.4235      1.00000
    216      -8.3189      1.00000
    217      -8.2433      1.00000
    218      -8.1809      1.00000
    219      -8.0107      1.00000
    220      -7.7950      1.00000
    221      -7.7431      1.00000
    222      -7.7069      1.00000
    223      -7.5690      1.00000
    224      -7.4748      1.00000
    225      -7.3924      1.00000
    226      -7.2984      1.00000
    227      -7.2553      1.00000
    228      -7.1612      1.00000
    229      -7.1427      1.00000
    230      -7.0331      1.00000
    231      -6.9280      1.00000
    232      -6.8793      1.00000
    233      -6.8587      1.00000
    234      -6.7638      1.00000
    235      -6.7382      1.00000
    236      -6.6620      1.00000
    237      -6.5737      1.00000
    238      -6.5678      1.00000
    239      -6.5474      1.00000
    240      -6.5282      1.00000
    241      -6.5023      1.00000
    242      -6.4407      1.00000
    243      -6.4176      1.00000
    244      -6.3929      1.00000
    245      -6.3797      1.00000
    246      -6.3555      1.00000
    247      -6.3377      1.00000
    248      -6.2975      1.00000
    249      -6.2769      1.00000
    250      -6.2565      1.00000
    251      -6.2556      1.00000
    252      -6.2171      1.00000
    253      -6.1953      1.00000
    254      -6.1491      1.00000
    255      -6.1406      1.00000
    256      -6.1020      1.00000
    257      -6.0681      1.00000
    258      -6.0083      1.00000
    259      -5.9878      1.00000
    260      -5.9518      1.00000
    261      -5.9360      1.00000
    262      -5.8864      1.00000
    263      -5.8138      1.00000
    264      -5.7434      1.00000
    265      -5.7192      1.00000
    266      -5.6854      1.00000
    267      -5.6832      1.00000
    268      -5.6731      1.00000
    269      -5.6306      1.00000
    270      -5.6064      1.00000
    271      -5.5374      1.00000
    272      -5.5150      1.00000
    273      -5.4739      1.00000
    274      -5.4446      1.00000
    275      -5.3387      1.00000
    276      -5.2979      1.00000
    277      -5.2629      1.00000
    278      -5.2313      1.00000
    279      -5.1829      1.00000
    280      -5.1589      1.00000
    281      -5.1468      1.00000
    282      -5.1211      1.00000
    283      -5.0760      1.00000
    284      -5.0688      1.00000
    285      -5.0435      1.00000
    286      -5.0232      1.00000
    287      -5.0017      1.00000
    288      -4.9485      1.00000
    289      -4.9403      1.00000
    290      -4.9290      1.00000
    291      -4.8827      1.00000
    292      -4.8737      1.00000
    293      -4.8518      1.00000
    294      -4.8157      1.00000
    295      -4.8010      1.00000
    296      -4.7772      1.00000
    297      -4.7618      1.00000
    298      -4.7118      1.00000
    299      -4.6890      1.00000
    300      -4.6329      1.00000
    301      -4.6142      1.00000
    302      -4.5854      1.00000
    303      -4.5685      1.00000
    304      -4.5545      1.00000
    305      -4.5364      1.00000
    306      -4.5268      1.00000
    307      -4.4779      1.00000
    308      -4.4706      1.00000
    309      -4.4469      1.00000
    310      -4.4374      1.00000
    311      -4.4123      1.00000
    312      -4.3999      1.00000
    313      -4.3664      1.00000
    314      -4.3365      1.00000
    315      -4.3066      1.00000
    316      -4.2425      1.00000
    317      -4.2274      1.00000
    318      -4.2205      1.00000
    319      -4.1590      1.00000
    320      -4.1267      1.00000
    321      -4.1227      1.00000
    322      -4.0804      1.00000
    323      -4.0682      1.00000
    324      -4.0586      1.00000
    325      -4.0240      1.00000
    326      -3.9963      1.00000
    327      -3.9787      1.00000
    328      -3.9578      1.00000
    329      -3.9404      1.00000
    330      -3.9264      1.00000
    331      -3.9141      1.00000
    332      -3.8933      1.00000
    333      -3.8700      1.00000
    334      -3.8562      1.00000
    335      -3.8271      1.00000
    336      -3.8052      1.00000
    337      -3.7765      1.00000
    338      -3.7357      1.00000
    339      -3.7299      1.00000
    340      -3.6611      1.00000
    341      -3.6414      1.00000
    342      -3.6347      1.00000
    343      -3.6188      1.00000
    344      -3.6001      1.00000
    345      -3.5676      1.00000
    346      -3.5387      1.00000
    347      -3.5071      1.00000
    348      -3.4941      1.00000
    349      -3.4508      1.00000
    350      -3.4378      1.00000
    351      -3.4122      1.00000
    352      -3.3920      1.00000
    353      -3.3264      1.00000
    354      -3.2944      1.00000
    355      -3.2823      1.00000
    356      -3.2374      1.00000
    357      -3.2136      1.00000
    358      -3.2085      1.00000
    359      -3.1470      1.00000
    360      -3.1235      1.00000
    361      -3.1108      1.00000
    362      -3.0874      1.00000
    363      -3.0429      1.00000
    364      -3.0299      1.00000
    365      -3.0178      1.00000
    366      -2.9733      1.00000
    367      -2.9486      1.00000
    368      -2.9354      1.00000
    369      -2.8761      1.00000
    370      -2.8312      1.00000
    371      -2.8036      1.00000
    372      -2.7320      1.00000
    373      -2.5591      1.00000
    374      -2.4704      1.00000
    375      -2.2739      1.00000
    376      -2.2102      1.00000
    377      -2.1643      1.00000
    378      -2.0460      1.00000
    379      -2.0161      1.00000
    380      -1.9748      1.00000
    381       0.8389      1.00000
    382       0.8770      1.00000
    383       0.8809      1.00000
    384       0.9252      1.00000
    385       1.0616      1.00000
    386       2.7996      0.00000
    387       3.7200      0.00000
    388       4.3656      0.00000
    389       4.4851      0.00000
    390       4.8888      0.00000
    391       4.9881      0.00000
    392       5.0360      0.00000
    393       5.0961      0.00000
    394       5.1651      0.00000
    395       5.4544      0.00000
    396       5.5329      0.00000
    397       5.6311      0.00000
    398       5.7247      0.00000
    399       5.7710      0.00000
    400       5.8295      0.00000
    401       5.9117      0.00000
    402       5.9154      0.00000
    403       5.9746      0.00000
    404       6.0120      0.00000
    405       6.0449      0.00000
    406       6.0833      0.00000
    407       6.2169      0.00000
    408       6.2823      0.00000
    409       6.4886      0.00000
    410       6.5198      0.00000
    411       6.5364      0.00000
    412       6.6000      0.00000
    413       6.6737      0.00000
    414       6.7110      0.00000
    415       6.7488      0.00000
    416       6.7856      0.00000
    417       6.8415      0.00000
    418       6.8647      0.00000
    419       6.8859      0.00000
    420       6.9071      0.00000
    421       6.9277      0.00000
    422       6.9841      0.00000
    423       7.0057      0.00000
    424       7.0306      0.00000
    425       7.0512      0.00000
    426       7.0994      0.00000
    427       7.1266      0.00000
    428       7.1435      0.00000
    429       7.1876      0.00000
    430       7.2039      0.00000
    431       7.2231      0.00000
    432       7.2479      0.00000
    433       7.3013      0.00000
    434       7.3083      0.00000
    435       7.3305      0.00000
    436       7.3568      0.00000
    437       7.3616      0.00000
    438       7.3988      0.00000
    439       7.4533      0.00000
    440       7.4672      0.00000
    441       7.4873      0.00000
    442       7.5001      0.00000
    443       7.5296      0.00000
    444       7.5835      0.00000
    445       7.5963      0.00000
    446       7.6102      0.00000
    447       7.6463      0.00000
    448       7.6542      0.00000
    449       7.7225      0.00000
    450       7.7428      0.00000
    451       7.7793      0.00000
    452       7.7900      0.00000
    453       7.8192      0.00000
    454       7.8346      0.00000
    455       7.8625      0.00000
    456       7.9251      0.00000
    457       7.9332      0.00000
    458       7.9564      0.00000
    459       7.9966      0.00000
    460       8.0167      0.00000
    461       8.0409      0.00000
    462       8.0630      0.00000
    463       8.0707      0.00000
    464       8.0983      0.00000
    465       8.1150      0.00000
    466       8.1752      0.00000
    467       8.2018      0.00000
    468       8.2223      0.00000
    469       8.2579      0.00000
    470       8.2923      0.00000
    471       8.3092      0.00000
    472       8.3413      0.00000
    473       8.3691      0.00000
    474       8.3904      0.00000
    475       8.4190      0.00000
    476       8.4362      0.00000
    477       8.4935      0.00000
    478       8.5146      0.00000
    479       8.5438      0.00000
    480       8.5910      0.00000
    481       8.6253      0.00000
    482       8.6358      0.00000
    483       8.6682      0.00000
    484       8.7051      0.00000
    485       8.7319      0.00000
    486       8.7452      0.00000
    487       8.7753      0.00000
    488       8.8370      0.00000
    489       8.8422      0.00000
    490       8.9211      0.00000
    491       8.9299      0.00000
    492       8.9883      0.00000
    493       9.0047      0.00000
    494       9.0260      0.00000
    495       9.0526      0.00000
    496       9.0952      0.00000
    497       9.1068      0.00000
    498       9.1216      0.00000
    499       9.1546      0.00000
    500       9.1834      0.00000
    501       9.1990      0.00000
    502       9.2683      0.00000
    503       9.2766      0.00000
    504       9.3236      0.00000
    505       9.3742      0.00000
    506       9.3789      0.00000
    507       9.3938      0.00000
    508       9.4630      0.00000
    509       9.4683      0.00000
    510       9.5282      0.00000
    511       9.5576      0.00000
    512       9.5955      0.00000
    513       9.6507      0.00000
    514       9.6703      0.00000
    515       9.6846      0.00000
    516       9.7418      0.00000
    517       9.7984      0.00000
    518       9.8198      0.00000
    519       9.8786      0.00000
    520       9.8965      0.00000
 Fermi energy:         1.7692934152

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -139.2320      1.00000
      2    -139.2286      1.00000
      3    -139.0268      1.00000
      4    -138.7923      1.00000
      5    -138.7717      1.00000
      6    -138.1944      1.00000
      7    -138.0822      1.00000
      8    -137.9922      1.00000
      9    -112.6675      1.00000
     10    -106.9000      1.00000
     11    -106.6595      1.00000
     12    -106.3438      1.00000
     13    -106.2751      1.00000
     14    -106.1607      1.00000
     15    -106.0085      1.00000
     16    -105.9934      1.00000
     17    -105.9492      1.00000
     18    -105.5522      1.00000
     19    -105.5474      1.00000
     20    -105.4261      1.00000
     21    -105.3316      1.00000
     22    -105.3300      1.00000
     23    -105.3012      1.00000
     24     -93.4812      1.00000
     25     -93.4794      1.00000
     26     -93.4605      1.00000
     27     -93.4498      1.00000
     28     -93.4074      1.00000
     29     -93.4039      1.00000
     30     -93.2712      1.00000
     31     -93.2549      1.00000
     32     -93.2069      1.00000
     33     -93.0461      1.00000
     34     -93.0242      1.00000
     35     -93.0137      1.00000
     36     -92.9978      1.00000
     37     -92.9669      1.00000
     38     -92.9392      1.00000
     39     -92.4658      1.00000
     40     -92.3997      1.00000
     41     -92.3564      1.00000
     42     -92.3521      1.00000
     43     -92.3051      1.00000
     44     -92.2630      1.00000
     45     -92.2353      1.00000
     46     -92.2029      1.00000
     47     -92.1533      1.00000
     48     -68.6132      1.00000
     49     -68.5959      1.00000
     50     -68.5518      1.00000
     51     -66.6414      1.00000
     52     -66.6286      1.00000
     53     -66.6166      1.00000
     54     -66.4050      1.00000
     55     -66.3859      1.00000
     56     -66.3727      1.00000
     57     -66.1008      1.00000
     58     -66.0777      1.00000
     59     -66.0367      1.00000
     60     -66.0356      1.00000
     61     -65.9987      1.00000
     62     -65.9779      1.00000
     63     -65.9142      1.00000
     64     -65.8902      1.00000
     65     -65.8661      1.00000
     66     -65.7771      1.00000
     67     -65.7562      1.00000
     68     -65.7303      1.00000
     69     -65.7277      1.00000
     70     -65.7131      1.00000
     71     -65.7059      1.00000
     72     -65.6835      1.00000
     73     -65.6795      1.00000
     74     -65.6424      1.00000
     75     -65.3219      1.00000
     76     -65.3195      1.00000
     77     -65.2955      1.00000
     78     -65.2885      1.00000
     79     -65.2248      1.00000
     80     -65.2134      1.00000
     81     -65.2087      1.00000
     82     -65.1608      1.00000
     83     -65.1146      1.00000
     84     -65.0931      1.00000
     85     -65.0885      1.00000
     86     -65.0863      1.00000
     87     -65.0782      1.00000
     88     -65.0741      1.00000
     89     -65.0320      1.00000
     90     -65.0052      1.00000
     91     -64.9892      1.00000
     92     -64.9670      1.00000
     93     -25.4980      1.00000
     94     -25.3769      1.00000
     95     -25.2867      1.00000
     96     -24.6023      1.00000
     97     -24.5926      1.00000
     98     -24.5467      1.00000
     99     -24.4093      1.00000
    100     -24.3700      1.00000
    101     -24.3390      1.00000
    102     -24.2064      1.00000
    103     -24.1734      1.00000
    104     -24.1346      1.00000
    105     -23.8351      1.00000
    106     -23.6842      1.00000
    107     -23.2675      1.00000
    108     -22.9373      1.00000
    109     -22.8962      1.00000
    110     -22.8365      1.00000
    111     -22.7006      1.00000
    112     -22.6920      1.00000
    113     -22.5897      1.00000
    114     -22.5011      1.00000
    115     -22.4662      1.00000
    116     -22.4336      1.00000
    117     -22.3842      1.00000
    118     -22.3424      1.00000
    119     -22.2688      1.00000
    120     -22.2557      1.00000
    121     -22.1929      1.00000
    122     -22.1580      1.00000
    123     -22.1447      1.00000
    124     -22.0849      1.00000
    125     -22.0705      1.00000
    126     -22.0547      1.00000
    127     -22.0311      1.00000
    128     -21.9956      1.00000
    129     -21.9540      1.00000
    130     -21.9335      1.00000
    131     -21.9178      1.00000
    132     -21.8737      1.00000
    133     -21.8453      1.00000
    134     -21.8233      1.00000
    135     -21.7994      1.00000
    136     -21.7202      1.00000
    137     -21.7164      1.00000
    138     -21.6807      1.00000
    139     -21.6102      1.00000
    140     -21.5885      1.00000
    141     -21.5306      1.00000
    142     -21.5145      1.00000
    143     -21.4436      1.00000
    144     -21.4269      1.00000
    145     -21.3726      1.00000
    146     -21.3202      1.00000
    147     -21.2599      1.00000
    148     -21.2279      1.00000
    149     -21.1322      1.00000
    150     -20.9786      1.00000
    151     -20.6865      1.00000
    152     -20.6622      1.00000
    153     -20.5676      1.00000
    154     -20.5074      1.00000
    155     -20.4683      1.00000
    156     -20.4434      1.00000
    157     -20.2310      1.00000
    158     -20.1960      1.00000
    159     -20.1196      1.00000
    160     -19.8804      1.00000
    161     -19.8121      1.00000
    162     -18.5633      1.00000
    163     -18.5369      1.00000
    164     -18.4859      1.00000
    165     -13.8839      1.00000
    166     -13.5601      1.00000
    167     -13.4206      1.00000
    168     -12.6685      1.00000
    169     -12.5254      1.00000
    170     -12.4243      1.00000
    171     -12.2486      1.00000
    172     -11.7417      1.00000
    173     -11.6294      1.00000
    174     -11.5655      1.00000
    175     -11.4781      1.00000
    176     -11.3423      1.00000
    177     -11.2165      1.00000
    178     -10.9200      1.00000
    179     -10.8300      1.00000
    180     -10.6090      1.00000
    181     -10.5001      1.00000
    182     -10.4244      1.00000
    183     -10.2203      1.00000
    184     -10.0954      1.00000
    185     -10.0430      1.00000
    186     -10.0236      1.00000
    187      -9.9468      1.00000
    188      -9.8774      1.00000
    189      -9.8185      1.00000
    190      -9.7432      1.00000
    191      -9.7030      1.00000
    192      -9.6491      1.00000
    193      -9.5711      1.00000
    194      -9.5131      1.00000
    195      -9.4565      1.00000
    196      -9.4136      1.00000
    197      -9.2936      1.00000
    198      -9.2686      1.00000
    199      -9.1707      1.00000
    200      -9.1564      1.00000
    201      -9.0632      1.00000
    202      -9.0266      1.00000
    203      -8.9881      1.00000
    204      -8.9630      1.00000
    205      -8.8453      1.00000
    206      -8.7837      1.00000
    207      -8.7129      1.00000
    208      -8.6686      1.00000
    209      -8.6234      1.00000
    210      -8.5984      1.00000
    211      -8.5943      1.00000
    212      -8.5463      1.00000
    213      -8.5259      1.00000
    214      -8.4982      1.00000
    215      -8.4245      1.00000
    216      -8.3202      1.00000
    217      -8.2439      1.00000
    218      -8.1817      1.00000
    219      -8.0124      1.00000
    220      -7.7958      1.00000
    221      -7.7451      1.00000
    222      -7.7081      1.00000
    223      -7.5750      1.00000
    224      -7.4791      1.00000
    225      -7.3925      1.00000
    226      -7.2993      1.00000
    227      -7.2562      1.00000
    228      -7.1734      1.00000
    229      -7.1531      1.00000
    230      -7.0369      1.00000
    231      -6.9292      1.00000
    232      -6.8806      1.00000
    233      -6.8598      1.00000
    234      -6.7661      1.00000
    235      -6.7404      1.00000
    236      -6.6636      1.00000
    237      -6.5745      1.00000
    238      -6.5684      1.00000
    239      -6.5485      1.00000
    240      -6.5293      1.00000
    241      -6.5035      1.00000
    242      -6.4417      1.00000
    243      -6.4182      1.00000
    244      -6.3948      1.00000
    245      -6.3816      1.00000
    246      -6.3573      1.00000
    247      -6.3382      1.00000
    248      -6.2985      1.00000
    249      -6.2775      1.00000
    250      -6.2582      1.00000
    251      -6.2570      1.00000
    252      -6.2178      1.00000
    253      -6.1962      1.00000
    254      -6.1513      1.00000
    255      -6.1423      1.00000
    256      -6.1032      1.00000
    257      -6.0714      1.00000
    258      -6.0113      1.00000
    259      -5.9898      1.00000
    260      -5.9530      1.00000
    261      -5.9411      1.00000
    262      -5.8876      1.00000
    263      -5.8164      1.00000
    264      -5.7446      1.00000
    265      -5.7226      1.00000
    266      -5.7019      1.00000
    267      -5.6854      1.00000
    268      -5.6759      1.00000
    269      -5.6500      1.00000
    270      -5.6086      1.00000
    271      -5.5384      1.00000
    272      -5.5156      1.00000
    273      -5.4763      1.00000
    274      -5.4461      1.00000
    275      -5.3413      1.00000
    276      -5.2983      1.00000
    277      -5.2655      1.00000
    278      -5.2320      1.00000
    279      -5.1856      1.00000
    280      -5.1609      1.00000
    281      -5.1480      1.00000
    282      -5.1258      1.00000
    283      -5.0785      1.00000
    284      -5.0708      1.00000
    285      -5.0517      1.00000
    286      -5.0251      1.00000
    287      -5.0083      1.00000
    288      -4.9492      1.00000
    289      -4.9443      1.00000
    290      -4.9310      1.00000
    291      -4.8860      1.00000
    292      -4.8779      1.00000
    293      -4.8529      1.00000
    294      -4.8196      1.00000
    295      -4.8035      1.00000
    296      -4.7798      1.00000
    297      -4.7659      1.00000
    298      -4.7127      1.00000
    299      -4.6957      1.00000
    300      -4.6438      1.00000
    301      -4.6276      1.00000
    302      -4.6078      1.00000
    303      -4.5735      1.00000
    304      -4.5615      1.00000
    305      -4.5371      1.00000
    306      -4.5273      1.00000
    307      -4.4785      1.00000
    308      -4.4730      1.00000
    309      -4.4479      1.00000
    310      -4.4381      1.00000
    311      -4.4153      1.00000
    312      -4.4006      1.00000
    313      -4.3673      1.00000
    314      -4.3372      1.00000
    315      -4.3087      1.00000
    316      -4.2448      1.00000
    317      -4.2281      1.00000
    318      -4.2254      1.00000
    319      -4.1618      1.00000
    320      -4.1328      1.00000
    321      -4.1252      1.00000
    322      -4.0841      1.00000
    323      -4.0695      1.00000
    324      -4.0605      1.00000
    325      -4.0273      1.00000
    326      -3.9972      1.00000
    327      -3.9794      1.00000
    328      -3.9607      1.00000
    329      -3.9434      1.00000
    330      -3.9273      1.00000
    331      -3.9156      1.00000
    332      -3.8952      1.00000
    333      -3.8717      1.00000
    334      -3.8590      1.00000
    335      -3.8284      1.00000
    336      -3.8060      1.00000
    337      -3.7798      1.00000
    338      -3.7370      1.00000
    339      -3.7308      1.00000
    340      -3.6620      1.00000
    341      -3.6465      1.00000
    342      -3.6356      1.00000
    343      -3.6193      1.00000
    344      -3.6019      1.00000
    345      -3.5723      1.00000
    346      -3.5400      1.00000
    347      -3.5141      1.00000
    348      -3.4953      1.00000
    349      -3.4547      1.00000
    350      -3.4390      1.00000
    351      -3.4138      1.00000
    352      -3.3944      1.00000
    353      -3.3286      1.00000
    354      -3.2968      1.00000
    355      -3.2830      1.00000
    356      -3.2407      1.00000
    357      -3.2149      1.00000
    358      -3.2101      1.00000
    359      -3.1488      1.00000
    360      -3.1274      1.00000
    361      -3.1148      1.00000
    362      -3.0909      1.00000
    363      -3.0439      1.00000
    364      -3.0315      1.00000
    365      -3.0196      1.00000
    366      -2.9740      1.00000
    367      -2.9506      1.00000
    368      -2.9381      1.00000
    369      -2.8801      1.00000
    370      -2.8319      1.00000
    371      -2.8050      1.00000
    372      -2.7330      1.00000
    373      -2.5601      1.00000
    374      -2.4709      1.00000
    375      -2.2741      1.00000
    376      -2.2102      1.00000
    377      -2.1644      1.00000
    378      -2.0460      1.00000
    379      -2.0161      1.00000
    380      -1.9748      1.00000
    381       0.6627      1.00000
    382       0.6855      1.00000
    383       0.7084      1.00000
    384       0.7352      1.00000
    385       0.7489      1.00000
    386       1.4840      1.00000
    387       3.6240      0.00000
    388       4.3422      0.00000
    389       4.4513      0.00000
    390       4.7303      0.00000
    391       4.9046      0.00000
    392       5.0088      0.00000
    393       5.0394      0.00000
    394       5.0958      0.00000
    395       5.4152      0.00000
    396       5.4573      0.00000
    397       5.4788      0.00000
    398       5.5612      0.00000
    399       5.7419      0.00000
    400       5.7719      0.00000
    401       5.8938      0.00000
    402       5.9056      0.00000
    403       5.9610      0.00000
    404       6.0086      0.00000
    405       6.0393      0.00000
    406       6.0738      0.00000
    407       6.2054      0.00000
    408       6.2340      0.00000
    409       6.4080      0.00000
    410       6.4241      0.00000
    411       6.4953      0.00000
    412       6.5680      0.00000
    413       6.5988      0.00000
    414       6.6652      0.00000
    415       6.7232      0.00000
    416       6.7798      0.00000
    417       6.8168      0.00000
    418       6.8565      0.00000
    419       6.8571      0.00000
    420       6.8945      0.00000
    421       6.9124      0.00000
    422       6.9699      0.00000
    423       6.9839      0.00000
    424       7.0182      0.00000
    425       7.0359      0.00000
    426       7.0836      0.00000
    427       7.1101      0.00000
    428       7.1349      0.00000
    429       7.1687      0.00000
    430       7.1924      0.00000
    431       7.2051      0.00000
    432       7.2297      0.00000
    433       7.2781      0.00000
    434       7.2917      0.00000
    435       7.3219      0.00000
    436       7.3377      0.00000
    437       7.3537      0.00000
    438       7.3881      0.00000
    439       7.4368      0.00000
    440       7.4623      0.00000
    441       7.4651      0.00000
    442       7.4927      0.00000
    443       7.5155      0.00000
    444       7.5485      0.00000
    445       7.5822      0.00000
    446       7.6045      0.00000
    447       7.6311      0.00000
    448       7.6423      0.00000
    449       7.7102      0.00000
    450       7.7252      0.00000
    451       7.7684      0.00000
    452       7.7708      0.00000
    453       7.8113      0.00000
    454       7.8224      0.00000
    455       7.8572      0.00000
    456       7.8811      0.00000
    457       7.9284      0.00000
    458       7.9378      0.00000
    459       7.9857      0.00000
    460       7.9889      0.00000
    461       8.0173      0.00000
    462       8.0366      0.00000
    463       8.0578      0.00000
    464       8.0872      0.00000
    465       8.0907      0.00000
    466       8.1641      0.00000
    467       8.1945      0.00000
    468       8.2118      0.00000
    469       8.2433      0.00000
    470       8.2755      0.00000
    471       8.2922      0.00000
    472       8.3166      0.00000
    473       8.3420      0.00000
    474       8.3788      0.00000
    475       8.4006      0.00000
    476       8.4298      0.00000
    477       8.4806      0.00000
    478       8.5065      0.00000
    479       8.5270      0.00000
    480       8.5840      0.00000
    481       8.6022      0.00000
    482       8.6285      0.00000
    483       8.6518      0.00000
    484       8.6786      0.00000
    485       8.7226      0.00000
    486       8.7345      0.00000
    487       8.7622      0.00000
    488       8.8281      0.00000
    489       8.8332      0.00000
    490       8.9059      0.00000
    491       8.9193      0.00000
    492       8.9679      0.00000
    493       8.9926      0.00000
    494       9.0084      0.00000
    495       9.0406      0.00000
    496       9.0802      0.00000
    497       9.0895      0.00000
    498       9.1130      0.00000
    499       9.1445      0.00000
    500       9.1769      0.00000
    501       9.1927      0.00000
    502       9.2560      0.00000
    503       9.2724      0.00000
    504       9.3064      0.00000
    505       9.3608      0.00000
    506       9.3709      0.00000
    507       9.3780      0.00000
    508       9.4584      0.00000
    509       9.4619      0.00000
    510       9.5215      0.00000
    511       9.5444      0.00000
    512       9.5886      0.00000
    513       9.6451      0.00000
    514       9.6643      0.00000
    515       9.6712      0.00000
    516       9.7218      0.00000
    517       9.7950      0.00000
    518       9.8030      0.00000
    519       9.8726      0.00000
    520       9.8900      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
-79.975  15.775 -16.166  -0.006   0.017   0.029  -0.005   0.015
 15.775   3.761  -6.487   0.001  -0.002  -0.004   0.000  -0.002
-16.166  -6.487  15.925   0.003   0.015  -0.017   0.002   0.011
 -0.006   0.001   0.003 -72.334   0.002   0.007 -63.090   0.004
  0.017  -0.002   0.015   0.002 -72.324   0.009   0.004 -63.075
  0.029  -0.004  -0.017   0.007   0.009 -72.330   0.004   0.001
 -0.005   0.000   0.002 -63.090   0.004   0.004 -55.075   0.005
  0.015  -0.002   0.011   0.004 -63.075   0.001   0.005 -55.058
  0.025  -0.003  -0.011   0.004   0.001 -63.076   0.002  -0.005
 -0.001   0.002  -0.007   9.149  -0.018   0.026   5.513  -0.020
  0.011   0.000  -0.004  -0.018   9.091   0.078  -0.020   5.450
  0.009  -0.006   0.026   0.026   0.078   9.047   0.028   0.084
  0.007  -0.013   0.014   0.040  -0.002  -0.003   0.037  -0.002
  0.003   0.010  -0.012   0.003  -0.004  -0.002   0.002  -0.003
  0.005   0.002  -0.005   0.006   0.003  -0.025   0.006   0.002
  0.006  -0.041   0.046  -0.002   0.030   0.015  -0.002   0.027
  0.005   0.027  -0.032   0.011   0.006   0.032   0.011   0.006
 -0.024   0.006   0.026  -0.025   0.001   0.003  -0.021   0.001
  0.012  -0.004  -0.018  -0.004   0.003   0.001  -0.004   0.002
 -0.001  -0.001  -0.002  -0.003  -0.005   0.015  -0.003  -0.004
 -0.063   0.019   0.078   0.001  -0.020  -0.010   0.001  -0.018
  0.036  -0.012  -0.051  -0.005  -0.003  -0.022  -0.004  -0.002
  0.041   0.016  -0.008  -0.009  -0.001   0.002  -0.013  -0.001
 -0.027  -0.013   0.007   0.013   0.002  -0.001   0.012   0.002
 -0.004  -0.002   0.002  -0.002   0.014   0.004  -0.003   0.014
  0.118   0.051  -0.029  -0.001  -0.010   0.016  -0.001  -0.013
 -0.076  -0.035   0.019  -0.003   0.001  -0.008  -0.005   0.001
  0.002   0.001  -0.002   0.015   0.004  -0.010   0.012   0.003
 -0.001  -0.001  -0.001  -0.016  -0.009   0.011  -0.012  -0.007
  0.001   0.000  -0.002   0.006   0.007  -0.000   0.005   0.006
 -0.002  -0.001  -0.001  -0.005  -0.002   0.018  -0.004  -0.001
 -0.002  -0.001  -0.000  -0.000  -0.025   0.004  -0.000  -0.019
  0.003   0.002   0.001  -0.001   0.021  -0.028  -0.001   0.016
 -0.002  -0.001   0.000   0.004  -0.005   0.021   0.003  -0.004
 -0.005  -0.002  -0.002  -0.020  -0.011   0.017  -0.025  -0.010
  0.003  -0.000   0.001   0.018   0.016  -0.023   0.024   0.018
 -0.003  -0.001  -0.001  -0.010  -0.013   0.004  -0.011  -0.014
  0.004   0.000   0.002   0.008   0.006  -0.029   0.009   0.006
  0.004   0.000   0.001   0.004   0.036  -0.017   0.003   0.044
 -0.007  -0.000  -0.002  -0.003  -0.042   0.051  -0.001  -0.045
  0.004   0.001   0.001   0.001   0.014  -0.039  -0.003   0.013
 pseudopotential strength for first ion, spin component:           2
-80.016  15.795 -16.150  -0.008   0.011   0.041  -0.007   0.009
 15.795   3.735  -6.568   0.002   0.002  -0.011   0.002   0.002
-16.150  -6.568  15.471  -0.003  -0.003   0.017  -0.002   0.000
 -0.008   0.002  -0.003 -72.403   0.014  -0.004 -63.138   0.012
  0.011   0.002  -0.003   0.014 -72.343  -0.018   0.012 -63.088
  0.041  -0.011   0.017  -0.004  -0.018 -72.333  -0.003  -0.015
 -0.007   0.002  -0.002 -63.138   0.012  -0.003 -55.113   0.010
  0.009   0.002   0.000   0.012 -63.088  -0.015   0.010 -55.071
  0.037  -0.011   0.007  -0.003  -0.015 -63.079  -0.002  -0.012
 -0.008  -0.001   0.004   9.106   0.007  -0.003   5.457   0.005
 -0.010  -0.008   0.027   0.007   9.141  -0.011   0.005   5.485
  0.049   0.008  -0.044  -0.003  -0.011   9.142  -0.001  -0.005
 -0.005   0.001  -0.012   0.041  -0.001  -0.007   0.035  -0.001
  0.016  -0.003   0.011   0.003  -0.006  -0.001   0.003  -0.005
  0.015  -0.004   0.007   0.005   0.006  -0.023   0.005   0.005
 -0.022   0.004  -0.038  -0.001   0.038   0.005  -0.001   0.032
  0.039  -0.007   0.030   0.008   0.001   0.038   0.008   0.002
 -0.001  -0.004   0.018  -0.031  -0.002   0.010  -0.030  -0.001
 -0.011   0.004  -0.012  -0.002   0.007  -0.002   0.000   0.006
 -0.016   0.003   0.001  -0.003  -0.004   0.016  -0.003  -0.002
  0.004  -0.012   0.050  -0.002  -0.039   0.009  -0.001  -0.035
 -0.024   0.011  -0.036  -0.002   0.005  -0.037  -0.003   0.003
  0.004   0.008  -0.005   0.024   0.005  -0.012   0.020   0.005
  0.006  -0.006   0.005  -0.003  -0.009   0.005  -0.004  -0.008
  0.015  -0.000   0.002   0.000  -0.002  -0.011  -0.000  -0.002
  0.006   0.024  -0.016   0.005   0.042  -0.025   0.005   0.038
  0.014  -0.017   0.014  -0.003  -0.011   0.037  -0.004  -0.011
  0.003   0.000  -0.009   0.004  -0.001   0.001   0.003  -0.001
 -0.002  -0.000   0.007  -0.003   0.001  -0.000  -0.001   0.001
  0.001   0.000  -0.004   0.001   0.000   0.001   0.001   0.000
 -0.003  -0.000   0.010  -0.001   0.001   0.001  -0.001   0.001
 -0.003  -0.000   0.010   0.001  -0.001  -0.002   0.001  -0.000
  0.005   0.000  -0.017  -0.002   0.001   0.001  -0.002  -0.000
 -0.003  -0.000   0.009   0.002   0.001   0.001   0.001   0.001
 -0.005  -0.005   0.001  -0.021   0.006  -0.005  -0.019   0.005
  0.003   0.004  -0.000   0.013  -0.006   0.003   0.013  -0.004
 -0.003  -0.002   0.001  -0.010  -0.004  -0.004  -0.009  -0.004
  0.004   0.005  -0.001   0.004  -0.013  -0.001   0.004  -0.011
  0.005   0.005  -0.002  -0.004   0.006   0.010  -0.004   0.007
 -0.008  -0.008   0.001   0.012  -0.001  -0.008   0.011  -0.003
  0.005   0.005  -0.000  -0.007  -0.008  -0.008  -0.007  -0.007
 total augmentation occupancy for first ion, spin component:           1
  2.002   0.007   0.005  -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
  0.007   1.061  -0.001   0.011   0.052  -0.138  -0.012  -0.055   0.147   0.001   0.002  -0.005   0.058  -0.047  -0.007   0.185
  0.005  -0.001   0.000  -0.000  -0.001   0.001   0.000   0.001  -0.001  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000   0.011  -0.000   2.005   0.041  -0.068  -0.026  -0.043   0.073   0.002   0.001  -0.002   0.039  -0.004   0.020  -0.021
 -0.000   0.052  -0.001   0.041   2.124  -0.183  -0.043  -0.152   0.194   0.001   0.005  -0.005  -0.019   0.015  -0.007  -0.042
  0.001  -0.138   0.001  -0.068  -0.183   2.280   0.073   0.194  -0.319  -0.002  -0.005   0.009   0.033  -0.018  -0.027   0.097
  0.000  -0.012   0.000  -0.026  -0.043   0.073   0.053   0.046  -0.078  -0.001  -0.001   0.002  -0.043   0.005  -0.022   0.023
  0.000  -0.055   0.001  -0.043  -0.152   0.194   0.046   0.187  -0.206  -0.001  -0.005   0.005   0.021  -0.017   0.007   0.045
 -0.001   0.147  -0.001   0.073   0.194  -0.319  -0.078  -0.206   0.365   0.002   0.005  -0.009  -0.036   0.020   0.029  -0.105
 -0.000   0.001  -0.000   0.002   0.001  -0.002  -0.001  -0.001   0.002   0.000   0.000  -0.000   0.002  -0.001   0.001  -0.001
 -0.000   0.002  -0.000   0.001   0.005  -0.005  -0.001  -0.005   0.005   0.000   0.000  -0.000  -0.001   0.000  -0.001  -0.001
  0.000  -0.005   0.000  -0.002  -0.005   0.009   0.002   0.005  -0.009  -0.000  -0.000   0.000   0.001  -0.001  -0.001   0.003
  0.000   0.058   0.000   0.039  -0.019   0.033  -0.043   0.021  -0.036   0.002  -0.001   0.001   1.995   0.004  -0.001  -0.014
 -0.000  -0.047   0.000  -0.004   0.015  -0.018   0.005  -0.017   0.020  -0.001   0.000  -0.001   0.004   2.001   0.003   0.009
  0.000  -0.007   0.000   0.020  -0.007  -0.027  -0.022   0.007   0.029   0.001  -0.001  -0.001  -0.001   0.003   2.003   0.001
  0.000   0.185  -0.000  -0.021  -0.042   0.097   0.023   0.045  -0.105  -0.001  -0.001   0.003  -0.014   0.009   0.001   1.965
 -0.000  -0.130   0.000   0.046   0.041  -0.031  -0.050  -0.045   0.033   0.002   0.001  -0.000   0.007  -0.008  -0.006   0.029
  0.000  -0.003  -0.000   0.004   0.005  -0.008  -0.005  -0.005   0.009   0.000   0.000  -0.000  -0.006   0.000   0.001   0.000
 -0.000   0.001   0.000  -0.002  -0.004   0.005   0.002   0.005  -0.005  -0.000  -0.000   0.000   0.000  -0.008  -0.002   0.000
  0.000  -0.002   0.000   0.000  -0.001  -0.001  -0.000   0.001   0.001   0.000  -0.000  -0.000   0.001  -0.002  -0.008   0.001
  0.001  -0.008  -0.000   0.005   0.017  -0.022  -0.005  -0.019   0.024   0.000   0.000  -0.001   0.000   0.000   0.001  -0.009
 -0.000   0.004   0.000  -0.003  -0.009   0.016   0.003   0.010  -0.017  -0.000  -0.000   0.000   0.001   0.001   0.002   0.000
  0.000  -0.000  -0.000   0.001   0.001  -0.001  -0.001  -0.001   0.001   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000  -0.000  -0.001   0.001   0.000   0.001  -0.001  -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  -0.001   0.000
  0.000  -0.001  -0.000   0.001   0.003  -0.003  -0.001  -0.003   0.003   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.001
 -0.000   0.001   0.000  -0.000  -0.001   0.003   0.000   0.001  -0.002  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000
 -0.001  -0.001   0.000  -0.004  -0.003   0.006   0.002   0.002  -0.005  -0.000  -0.000   0.000  -0.005  -0.001   0.001   0.000
  0.000  -0.000  -0.000   0.004   0.005  -0.005  -0.002  -0.004   0.004   0.000   0.000  -0.000   0.000  -0.004   0.000  -0.001
 -0.000  -0.001   0.000  -0.001  -0.002   0.000   0.000   0.001  -0.001  -0.000  -0.000   0.000   0.003   0.001   0.001   0.000
  0.001   0.000  -0.000   0.001   0.004  -0.008  -0.001  -0.004   0.006   0.000   0.000  -0.000  -0.001  -0.000   0.001   0.003
  0.001   0.000  -0.000   0.001   0.008  -0.004  -0.001  -0.005   0.004   0.000   0.000  -0.000  -0.001   0.001  -0.004  -0.000
 -0.001  -0.000   0.000  -0.002  -0.009   0.013   0.002   0.007  -0.009  -0.000  -0.000   0.000  -0.000  -0.001   0.000  -0.002
  0.001   0.001  -0.000  -0.001   0.003  -0.007  -0.000  -0.003   0.005   0.000   0.000  -0.000  -0.002  -0.001  -0.002  -0.001
 -0.000   0.000   0.000  -0.001  -0.000   0.001   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   0.001   0.001  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.001   0.000  -0.000
 -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000  -0.000   0.000   0.001  -0.001  -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   0.002  -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  -0.001   0.002   0.000   0.000  -0.001  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.001
  0.000  -0.000  -0.000  -0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -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   0.001
 -0.000  -0.795   0.001  -0.053  -0.146   0.297   0.057   0.159  -0.324  -0.002  -0.004   0.009   0.058  -0.048  -0.021   0.185
  0.000   0.001  -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  -0.001
 -0.000  -0.053   0.000  -0.008  -0.009   0.018   0.007   0.012  -0.022  -0.000  -0.000   0.000   0.048  -0.022   0.002   0.008
 -0.000  -0.146   0.000  -0.009  -0.031   0.051   0.012   0.038  -0.061  -0.000  -0.001   0.001   0.008  -0.016  -0.020   0.077
  0.000   0.297  -0.000   0.018   0.051  -0.102  -0.022  -0.061   0.117   0.000   0.001  -0.003  -0.023   0.010  -0.017  -0.063
  0.000   0.057  -0.000   0.007   0.012  -0.022  -0.005  -0.014   0.026   0.000   0.000  -0.001  -0.052   0.024  -0.002  -0.008
  0.000   0.159  -0.000   0.012   0.038  -0.061  -0.014  -0.045   0.072   0.000   0.001  -0.002  -0.009   0.017   0.022  -0.084
 -0.000  -0.324   0.001  -0.022  -0.061   0.117   0.026   0.072  -0.134  -0.001  -0.002   0.004   0.025  -0.011   0.019   0.069
 -0.000  -0.002   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.001  -0.000  -0.000   0.000   0.002  -0.001   0.000   0.000
 -0.000  -0.004   0.000  -0.000  -0.001   0.001   0.000   0.001  -0.002  -0.000  -0.000   0.000   0.000  -0.001  -0.001   0.003
  0.000   0.009  -0.000   0.000   0.001  -0.003  -0.001  -0.002   0.004   0.000   0.000  -0.000  -0.001   0.000  -0.001  -0.002
  0.000   0.058  -0.000   0.048   0.008  -0.023  -0.052  -0.009   0.025   0.002   0.000  -0.001   0.002   0.003   0.001  -0.011
 -0.000  -0.048   0.000  -0.022  -0.016   0.010   0.024   0.017  -0.011  -0.001  -0.001   0.000   0.003   0.003  -0.001   0.009
 -0.000  -0.021   0.000   0.002  -0.020  -0.017  -0.002   0.022   0.019   0.000  -0.001  -0.001   0.001  -0.001   0.004   0.004
  0.001   0.185  -0.001   0.008   0.077  -0.063  -0.008  -0.084   0.069   0.000   0.003  -0.002  -0.011   0.009   0.004  -0.029
 -0.000  -0.133   0.001  -0.003  -0.021   0.069   0.003   0.023  -0.075  -0.000  -0.001   0.003   0.008  -0.007  -0.003   0.026
  0.000  -0.004   0.000  -0.001  -0.001   0.001   0.001   0.001  -0.001  -0.000  -0.000   0.000  -0.009   0.002  -0.001   0.001
 -0.000   0.003  -0.000   0.000   0.001  -0.001  -0.000  -0.001   0.001   0.000   0.000  -0.000   0.002  -0.007  -0.000  -0.000
 -0.000   0.002  -0.000   0.000   0.001  -0.000  -0.000  -0.001   0.001   0.000   0.000  -0.000  -0.001  -0.000  -0.009   0.001
  0.001  -0.011   0.000  -0.001  -0.002   0.003   0.001   0.002  -0.003  -0.000  -0.000   0.000   0.001  -0.000   0.001  -0.007
 -0.000   0.008  -0.000   0.000   0.001  -0.003  -0.000  -0.001   0.003   0.000   0.000  -0.000  -0.001   0.002   0.002  -0.001
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.001   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  -0.001  -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
 -0.001  -0.001   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   0.001
  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  -0.001
  0.000   0.002  -0.000  -0.003   0.001   0.000  -0.000  -0.001   0.001  -0.000   0.000  -0.000  -0.004   0.000  -0.000  -0.001
 -0.000  -0.002   0.000   0.003   0.000  -0.000   0.000   0.001  -0.001  -0.000  -0.000   0.000   0.002  -0.003  -0.000   0.001
  0.000   0.001  -0.000  -0.001  -0.001  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.001   0.002   0.001  -0.000
 -0.000  -0.003   0.000   0.000  -0.001  -0.001   0.000   0.001  -0.001  -0.000  -0.000   0.000   0.000  -0.001   0.002   0.003
 -0.000  -0.003   0.000  -0.001   0.003   0.001   0.000   0.001  -0.001  -0.000  -0.000   0.000   0.000  -0.000  -0.004   0.003
  0.001   0.004  -0.000   0.001  -0.001   0.001  -0.000  -0.001   0.002   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.005
 -0.000  -0.002   0.000  -0.001  -0.000  -0.002   0.000   0.001  -0.001  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.001
  0.000   0.000  -0.000  -0.001   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.001   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   0.001   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


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


    FORLOC:  cpu time      0.0077: real time      0.0078
    FORNL :  cpu time      0.2479: real time      0.2485
    STRESS:  cpu time      2.5155: real time      2.5214
    FORCOR:  cpu time      0.3865: real time      0.3874
    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  1030.30110  1030.30110  1030.30110
  Ewald    -859.73086   -51.33119 -7361.43760 -1122.69011 -1694.71835 -3165.39479
  Hartree 22043.04666 22873.57216 16597.17468 -1044.72730 -1599.12771 -2929.64048
  E(xc)   -4579.28946 -4579.82801 -4579.61318     0.51772     0.05593     0.26802
  Local  -36610.98708-38243.39622-24650.60819  2156.13460  3294.62016  6091.16232
  n-local   430.18050   435.09461   420.09467    -3.81415    -0.42026    -2.66797
  augment  3756.90521  3755.65286  3755.05408     2.66130    -0.22597     1.18804
  Kinetic 14789.71208 14779.93598 14788.62563    12.07603    -0.07627     4.95989
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.13815     0.00129    -0.40881     0.15808     0.10753    -0.12497
  in kB       0.09963     0.00093    -0.29481     0.11400     0.07755    -0.09012
  external pressure =       -0.06 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2221.72
      direct lattice vectors                 reciprocal lattice vectors
    13.883410031  0.035773462  0.095857081     0.071926733  0.041423999 -0.000732336
    -6.911988923 12.001519970 -0.007948910    -0.000212152  0.083200381 -0.000323090
     0.105635923  0.051975245 13.315019522    -0.000517939 -0.000248549  0.075108236

  length of vectors
    13.883787034 13.849625830 13.315539991     0.083005656  0.083201279  0.075110433


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.104E+04 0.257E+03 -.249E+03   0.105E+04 -.259E+03 0.247E+03   -.718E+01 0.104E+01 0.228E+01
   -.244E+01 -.122E+03 -.342E+03   0.131E+02 0.123E+03 0.341E+03   -.106E+02 -.796E+00 0.696E+00
   -.123E+03 -.320E+03 -.174E+03   0.128E+03 0.327E+03 0.176E+03   -.461E+01 -.766E+01 -.221E+01
   0.143E+01 -.145E+03 -.381E+03   -.858E+01 0.138E+03 0.382E+03   0.718E+01 0.615E+01 -.983E+00
   -.334E+03 0.157E+02 -.255E+03   0.323E+03 -.158E+02 0.253E+03   0.112E+02 0.120E+00 0.274E+01
   0.246E+03 0.428E+01 0.305E+03   -.255E+03 -.393E+01 -.307E+03   0.924E+01 -.321E+00 0.247E+01
   0.208E+03 -.981E+02 0.320E+03   -.217E+03 0.985E+02 -.321E+03   0.857E+01 -.488E+00 0.885E+00
   0.281E+03 0.164E+03 0.411E+03   -.276E+03 -.154E+03 -.407E+03   -.544E+01 -.971E+01 -.340E+01
   0.445E+02 0.252E+03 0.303E+03   -.404E+02 -.242E+03 -.302E+03   -.403E+01 -.995E+01 -.979E+00
   -.120E+03 -.197E+03 -.186E+03   0.114E+03 0.206E+03 0.188E+03   0.591E+01 -.877E+01 -.163E+01
   0.309E+03 0.563E+02 -.244E+03   -.306E+03 -.569E+02 0.247E+03   -.321E+01 0.598E+00 -.310E+01
   -.106E+03 -.346E+03 0.227E+03   0.110E+03 0.342E+03 -.232E+03   -.387E+01 0.400E+01 0.458E+01
   0.240E+03 0.149E+02 -.108E+03   -.239E+03 -.208E+02 0.110E+03   -.102E+01 0.587E+01 -.213E+01
   0.814E+02 -.181E+03 0.164E+03   -.931E+02 0.182E+03 -.168E+03   0.116E+02 -.677E+00 0.391E+01
   -.161E+03 -.243E+03 0.240E+03   0.170E+03 0.239E+03 -.247E+03   -.955E+01 0.423E+01 0.655E+01
   0.172E+03 -.110E+03 0.263E+03   -.182E+03 0.114E+03 -.269E+03   0.979E+01 -.446E+01 0.522E+01
   0.173E+03 -.401E+02 0.281E+03   -.173E+03 0.446E+02 -.283E+03   -.951E-01 -.455E+01 0.180E+01
   0.176E+03 -.724E+02 -.130E+03   -.181E+03 0.672E+02 0.134E+03   0.404E+01 0.521E+01 -.403E+01
   -.127E+03 0.223E+03 -.200E+03   0.126E+03 -.220E+03 0.199E+03   0.751E+00 -.369E+01 0.412E+00
   -.149E+02 -.195E+03 -.278E+03   0.170E+02 0.205E+03 0.284E+03   -.210E+01 -.100E+02 -.561E+01
   0.108E+03 0.197E+03 0.147E+03   -.107E+03 -.198E+03 -.148E+03   -.130E+01 0.588E+00 0.364E+00
   -.459E+02 0.869E+02 -.383E+02   0.442E+02 -.852E+02 0.378E+02   0.170E+01 -.168E+01 0.467E+00
   -.218E+02 -.227E+03 -.204E+03   0.219E+02 0.237E+03 0.210E+03   -.178E+00 -.107E+02 -.556E+01
   0.155E+02 0.123E+03 0.105E+03   -.164E+02 -.116E+03 -.102E+03   0.105E+01 -.661E+01 -.337E+01
   -.100E+03 0.833E+01 -.927E+02   0.984E+02 -.500E+01 0.895E+02   0.167E+01 -.350E+01 0.335E+01
   -.849E+01 -.275E+02 0.355E+02   0.715E+01 0.288E+02 -.341E+02   0.138E+01 -.139E+01 -.137E+01
   -.276E+01 0.136E+03 0.965E+02   -.502E+00 -.135E+03 -.951E+02   0.333E+01 -.132E+01 -.145E+01
   -.366E+02 0.767E+02 0.812E+02   0.384E+02 -.713E+02 -.785E+02   -.179E+01 -.561E+01 -.287E+01
   -.978E+02 -.559E+01 -.117E+03   0.928E+02 0.866E+01 0.114E+03   0.521E+01 -.319E+01 0.330E+01
   -.122E+03 0.542E+02 -.825E+02   0.117E+03 -.503E+02 0.787E+02   0.566E+01 -.412E+01 0.396E+01
   0.116E+03 0.999E+00 0.780E+02   -.116E+03 -.135E+01 -.776E+02   0.153E+00 0.477E+00 -.323E+00
   -.151E+03 -.230E+02 0.681E+02   0.152E+03 0.198E+02 -.658E+02   -.768E-01 0.340E+01 -.243E+01
   0.112E+03 0.106E+03 -.103E+03   -.113E+03 -.108E+03 0.101E+03   0.511E+00 0.199E+01 0.237E+01
   0.526E+02 -.643E+02 -.111E+03   -.532E+02 0.652E+02 0.111E+03   0.875E+00 -.926E+00 -.440E+00
   0.357E+02 0.822E+02 -.720E+02   -.321E+02 -.815E+02 0.709E+02   -.376E+01 -.711E+00 0.119E+01
   -.139E+03 -.630E+02 0.101E+03   0.139E+03 0.573E+02 -.981E+02   -.629E-01 0.599E+01 -.304E+01
   0.108E+03 0.110E+03 0.182E+02   -.105E+03 -.112E+03 -.199E+02   -.306E+01 0.188E+01 0.192E+01
   -.120E+03 0.120E+03 -.310E+03   0.136E+03 -.103E+03 0.336E+03   -.165E+02 -.171E+02 -.265E+02
   0.120E+02 0.217E+03 -.383E+03   -.382E+01 -.213E+03 0.414E+03   -.821E+01 -.490E+01 -.308E+02
   0.162E+03 -.218E+03 -.341E+03   -.173E+03 0.231E+03 0.353E+03   0.107E+02 -.138E+02 -.125E+02
   -.116E+03 0.663E+01 0.326E+03   0.113E+03 0.207E+02 -.351E+03   0.335E+01 -.274E+02 0.242E+02
   0.218E+03 -.253E+03 0.378E+03   -.227E+03 0.273E+03 -.392E+03   0.884E+01 -.198E+02 0.146E+02
   0.594E+02 -.242E+03 -.266E+03   -.721E+02 0.259E+03 0.278E+03   0.127E+02 -.170E+02 -.117E+02
   -.164E+03 -.191E+02 0.284E+03   0.161E+03 0.455E+02 -.307E+03   0.359E+01 -.265E+02 0.236E+02
   -.873E+02 -.187E+03 -.210E+03   0.640E+02 0.203E+03 0.223E+03   0.235E+02 -.161E+02 -.135E+02
   0.151E+03 -.110E+03 0.159E+03   -.176E+03 0.100E+03 -.167E+03   0.250E+02 0.927E+01 0.806E+01
   0.125E+03 -.194E+03 0.336E+03   -.133E+03 0.212E+03 -.350E+03   0.732E+01 -.184E+02 0.135E+02
   -.353E+02 0.128E+03 -.222E+03   0.446E+02 -.118E+03 0.252E+03   -.930E+01 -.102E+02 -.300E+02
   -.138E+03 0.345E+02 0.311E+03   0.138E+03 -.129E+02 -.336E+03   -.502E+00 -.217E+02 0.253E+02
   0.487E+02 0.101E+03 -.322E+03   -.694E+02 -.855E+02 0.347E+03   0.208E+02 -.154E+02 -.247E+02
   -.159E+03 0.116E+03 0.341E+03   0.146E+03 -.119E+03 -.370E+03   0.127E+02 0.271E+01 0.298E+02
   0.242E+02 0.101E+03 -.301E+03   -.437E+02 -.845E+02 0.328E+03   0.195E+02 -.170E+02 -.268E+02
   0.140E+03 0.180E+03 0.292E+03   -.121E+03 -.185E+03 -.319E+03   -.190E+02 0.483E+01 0.269E+02
   0.176E+03 0.421E+02 -.282E+03   -.175E+03 -.641E+02 0.300E+03   -.853E+00 0.221E+02 -.188E+02
   -.187E+03 0.604E+02 0.348E+03   0.174E+03 -.624E+02 -.378E+03   0.135E+02 0.196E+01 0.303E+02
   -.208E+03 -.407E+03 0.765E+02   0.218E+03 0.427E+03 -.817E+02   -.964E+01 -.203E+02 0.517E+01
   0.525E+02 -.324E+03 0.202E+02   -.387E+02 0.343E+03 -.432E+02   -.138E+02 -.189E+02 0.231E+02
   0.373E+03 0.322E+02 -.106E+03   -.400E+03 -.123E+02 0.108E+03   0.273E+02 -.200E+02 -.208E+01
   -.178E+03 0.290E+03 0.334E+02   0.198E+03 -.323E+03 -.372E+02   -.200E+02 0.331E+02 0.383E+01
   -.120E+03 -.503E+03 0.781E+02   0.122E+03 0.528E+03 -.828E+02   -.211E+01 -.247E+02 0.470E+01
   0.449E+03 -.108E+03 -.439E+02   -.471E+03 0.121E+03 0.506E+02   0.226E+02 -.128E+02 -.678E+01
   -.202E+03 0.199E+03 -.154E+02   0.222E+03 -.230E+03 0.124E+02   -.204E+02 0.317E+02 0.303E+01
   0.445E+03 -.162E+03 -.852E+01   -.469E+03 0.172E+03 0.122E+02   0.240E+02 -.109E+02 -.368E+01
   -.186E+03 0.346E+03 -.433E+02   0.185E+03 -.380E+03 0.374E+02   0.970E+00 0.346E+02 0.590E+01
   0.214E+03 -.390E+03 0.228E+02   -.225E+03 0.409E+03 -.233E+02   0.105E+02 -.193E+02 0.543E+00
   -.225E+03 0.365E+02 -.292E+03   0.246E+03 -.437E+02 0.301E+03   -.212E+02 0.710E+01 -.886E+01
   0.273E+03 -.243E+03 -.554E+01   -.271E+03 0.274E+03 0.169E+02   -.182E+01 -.313E+02 -.114E+02
   0.190E+03 -.383E+03 -.417E+02   -.201E+03 0.402E+03 0.428E+02   0.117E+02 -.193E+02 -.103E+01
   -.320E+03 -.897E+02 -.874E+02   0.351E+03 0.975E+02 0.107E+03   -.320E+02 -.792E+01 -.194E+02
   -.415E+03 0.721E+02 -.193E+03   0.443E+03 -.582E+02 0.202E+03   -.288E+02 -.140E+02 -.965E+01
   0.210E+03 0.374E+03 0.281E+03   -.238E+03 -.392E+03 -.291E+03   0.282E+02 0.179E+02 0.960E+01
   0.203E+03 0.305E+03 0.992E+02   -.236E+03 -.317E+03 -.103E+03   0.327E+02 0.118E+02 0.384E+01
   0.808E+02 0.386E+03 0.155E+03   -.106E+03 -.407E+03 -.160E+03   0.251E+02 0.213E+02 0.476E+01
   -.446E+02 -.861E+02 -.362E+03   0.226E+02 0.892E+02 0.389E+03   0.219E+02 -.318E+01 -.266E+02
   -.115E+03 -.961E+02 -.515E+03   0.126E+03 0.997E+02 0.541E+03   -.111E+02 -.358E+01 -.264E+02
   0.209E+03 0.616E+02 -.357E+03   -.208E+03 -.846E+02 0.384E+03   -.105E+01 0.232E+02 -.272E+02
   0.205E+03 0.259E+03 0.319E+03   -.192E+03 -.278E+03 -.339E+03   -.131E+02 0.189E+02 0.195E+02
   -.175E+03 -.156E+03 0.315E+03   0.196E+03 0.145E+03 -.342E+03   -.210E+02 0.113E+02 0.263E+02
   0.218E+03 0.124E+03 -.168E+03   -.219E+03 -.149E+03 0.195E+03   0.118E+01 0.249E+02 -.271E+02
   0.523E+02 0.136E+03 0.267E+03   -.305E+02 -.146E+03 -.285E+03   -.219E+02 0.104E+02 0.188E+02
   0.120E+03 0.106E+02 -.320E+03   -.117E+03 -.323E+02 0.346E+03   -.254E+01 0.217E+02 -.262E+02
   -.586E+02 0.965E+02 0.218E+03   0.532E+02 -.736E+02 -.241E+03   0.528E+01 -.229E+02 0.224E+02
   -.144E+03 -.139E+03 0.345E+03   0.165E+03 0.125E+03 -.374E+03   -.209E+02 0.140E+02 0.285E+02
   -.147E+03 -.107E+03 -.449E+03   0.156E+03 0.105E+03 0.474E+03   -.891E+01 0.204E+01 -.248E+02
   0.152E+03 0.275E+03 0.305E+03   -.141E+03 -.292E+03 -.324E+03   -.109E+02 0.175E+02 0.194E+02
   0.133E+03 0.706E+02 0.510E+03   -.137E+03 -.797E+02 -.536E+03   0.412E+01 0.908E+01 0.258E+02
   -.206E+03 -.136E+03 -.382E+03   0.212E+03 0.118E+03 0.405E+03   -.633E+01 0.189E+02 -.231E+02
   0.127E+03 0.360E+02 0.496E+03   -.132E+03 -.432E+02 -.522E+03   0.504E+01 0.722E+01 0.263E+02
   0.615E+02 -.825E+02 0.351E+03   -.757E+02 0.673E+02 -.379E+03   0.142E+02 0.152E+02 0.277E+02
   -.978E+02 0.132E+03 -.264E+03   0.117E+03 -.117E+03 0.280E+03   -.196E+02 -.152E+02 -.162E+02
   -.328E+03 -.115E+02 -.304E+03   0.338E+03 -.779E+01 0.327E+03   -.102E+02 0.193E+02 -.230E+02
   0.419E+02 -.396E+02 0.511E+02   -.368E+02 0.309E+02 -.277E+02   -.515E+01 0.864E+01 -.236E+02
   0.191E+02 0.140E+02 0.741E+01   -.134E+02 -.230E+02 -.106E+02   -.574E+01 0.903E+01 0.323E+01
   0.200E+03 0.229E+03 0.460E+02   -.211E+03 -.239E+03 -.200E+02   0.114E+02 0.993E+01 -.261E+02
   -.247E+03 -.122E+03 -.681E+02   0.257E+03 0.127E+03 0.414E+02   -.983E+01 -.447E+01 0.268E+02
   0.169E+03 0.209E+03 0.105E+03   -.177E+03 -.213E+03 -.793E+02   0.848E+01 0.421E+01 -.257E+02
   0.142E+03 0.165E+03 0.579E+02   -.154E+03 -.174E+03 -.337E+02   0.121E+02 0.926E+01 -.242E+02
   -.259E+03 -.175E+01 0.181E+02   0.280E+03 0.449E+01 0.177E+01   -.217E+02 -.275E+01 -.200E+02
   -.248E+03 -.561E+02 -.316E+02   0.255E+03 0.606E+02 0.308E+01   -.703E+01 -.449E+01 0.287E+02
   -.242E+01 -.425E+02 0.341E+02   0.762E+01 0.327E+02 -.331E+02   -.521E+01 0.992E+01 -.100E+01
   0.146E+03 0.583E+02 -.644E+02   -.138E+03 -.593E+02 0.380E+02   -.779E+01 0.101E+01 0.265E+02
   -.279E+02 0.171E+03 0.364E+02   0.389E+02 -.183E+03 -.355E+02   -.111E+02 0.120E+02 -.788E+00
   0.191E+03 0.501E+02 0.607E+00   -.188E+03 -.511E+02 -.258E+02   -.282E+01 0.104E+01 0.252E+02
   0.104E+03 0.111E+02 -.559E+02   -.102E+03 -.116E+02 0.312E+02   -.236E+01 0.489E+00 0.249E+02
   -.144E+03 0.265E+03 -.658E+02   0.153E+03 -.288E+03 0.447E+02   -.875E+01 0.231E+02 0.212E+02
   -.230E+03 0.299E+03 0.126E+02   0.241E+03 -.315E+03 -.127E+02   -.114E+02 0.164E+02 0.793E-01
   -.138E+03 -.118E+03 0.320E+02   0.136E+03 0.114E+03 -.531E+01   0.148E+01 0.431E+01 -.268E+02
   -.359E+02 -.134E+03 -.142E+03   0.362E+02 0.140E+03 0.121E+03   -.339E+00 -.555E+01 0.213E+02
   -.128E+03 -.129E+03 0.724E+02   0.126E+03 0.125E+03 -.437E+02   0.120E+01 0.406E+01 -.287E+02
 -----------------------------------------------------------------------------------------------
   -.795E+01 0.206E+02 -.138E+01   -.142E-12 -.881E-12 -.583E-12   0.792E+01 -.206E+02 0.122E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.20445      3.76104      9.70763        -0.037398      0.002928      0.291112
     -1.49597     10.50275     10.47267         0.004201      0.000655     -0.018648
      5.39042      6.65795      6.02763        -0.045814      0.016637      0.011086
      1.75388      5.46937     10.34665         0.032198     -0.030761     -0.043033
      8.55378      1.56716      6.11989        -0.045972     -0.003379      0.007542
     -1.41687     10.72860      7.30841         0.023704      0.032227     -0.049199
      5.38555      6.61035      2.85027        -0.031182     -0.023426      0.027988
      1.52502      5.52987      7.20546        -0.005063      0.065266     -0.068839
      8.52108      1.40620      3.01102         0.035569      0.049623     -0.007713
     -1.45114      2.69038      1.57837        -0.005307      0.018082      0.014912
     -1.40603      5.41724     10.48015         0.001691     -0.004356     -0.000620
      3.03155      8.23902      7.15536        -0.009664      0.011530     -0.096229
      5.41126      1.56164      6.24252         0.015904      0.045278      0.019306
     10.88469      0.19377     11.79217        -0.075547      0.028079      0.007332
     10.01726      4.17412      2.80777        -0.018432     -0.006037     -0.025790
     -2.94358      8.12669      7.14540         0.031103      0.016497     -0.000772
      4.05870      3.92433      2.75849         0.016975      0.002049     -0.014686
      5.29031      9.39584      1.66984        -0.000587      0.010892     -0.012035
     -3.67670     11.92150      1.52584        -0.018241     -0.003369      0.014298
      1.49868     10.80468     10.65578         0.009920      0.003062     -0.003086
      8.52628      9.29736     11.85000        -0.022257     -0.026637      0.017149
      1.72642      2.75407     11.71498        -0.011196     -0.012368     -0.001186
      8.42361      6.72373      6.23425        -0.054435     -0.013684      0.013729
     -1.50712      5.36160      7.27417         0.119772     -0.050834      0.032399
      8.46863      9.31648      1.63445        -0.096175      0.000993      0.024433
     -3.75844     12.00325     11.70026        -0.011867     -0.056820      0.103557
      5.48581      1.21040      3.01576        -0.084914      0.073400     -0.021541
      5.40044      9.43733     11.78006         0.050517      0.037626     -0.079409
      3.15818      8.16623     10.39345        -0.032298      0.017983      0.054654
     10.11382      4.13438      6.06631         0.018922      0.012230     -0.024991
     -1.29007      2.64840     11.67145         0.069220      0.104011      0.162225
      1.58072     10.90436      7.39398        -0.017892      0.009500      0.002939
     -3.02769      7.96048     10.39086        -0.007321     -0.060471      0.000605
      1.58388      2.56220      1.63871         0.179796      0.024592     -0.066467
     10.85693      0.11764      1.73184         0.043304      0.019172     -0.021726
      8.37854      6.72132      2.96656         0.025222     -0.009278     -0.122358
      3.79605      4.11662      5.98832        -0.028062      0.062821      0.063527
     11.66534      1.25667      2.32307        -0.009898     -0.023913     -0.001208
     -2.24792      9.14718     11.04635         0.020861      0.026602      0.024699
      0.24888      5.80793     10.72771        -0.004704     -0.024373      0.090811
     -1.96494      6.66672      6.70368        -0.021155      0.030695     -0.039520
      1.82350      7.02806      6.80404         0.007932     -0.019922     -0.028664
      7.08185      2.02350      6.46517        -0.045161     -0.009421      0.003695
      4.92198     10.76561     11.25586         0.026296     -0.038183     -0.003462
      7.02705      9.67942      1.92729         0.062517     -0.013165      0.002429
     -4.81527     10.90523     11.55293         0.020416      0.020221     -0.017877
      8.85815      2.88804      2.58288        -0.006757     -0.024404     -0.007244
      4.56050      5.30651      6.58984        -0.009359     -0.013981      0.006980
      5.04357      2.52009      2.36916         0.004587     -0.030715      0.023564
      2.27350      9.21070     11.01556         0.033603     -0.044224      0.004992
      0.17673     10.81179      6.76490        -0.008661     -0.000295     -0.003473
      9.26118      5.18856      6.70760        -0.007968      0.013502      0.015112
      0.11901      2.59345     11.06356         0.024475      0.016075     -0.038094
      2.17059      1.19191      2.01575        -0.018758      0.006840      0.001882
      6.98897      6.67620      2.31918         0.029941      0.001314     -0.013125
     11.52293      4.07126      2.08402         0.012310     -0.001951     -0.000890
     -2.56293     11.71580     10.77062         0.048350     -0.016410     -0.041920
     -1.92323      3.99598     11.32164        -0.037859     -0.016333     -0.004542
     -2.28637      4.17116      6.56204        -0.022219      0.002274     -0.023441
      4.49790      7.92922      6.35428         0.037957     -0.016167     -0.006450
      4.88746      0.16852      7.07404        -0.012206     -0.002797      0.012773
      4.60991      8.26945     11.03547        -0.005683     -0.005386     -0.008096
      4.74518      8.00659      2.46756        -0.003628     -0.015199      0.004682
      4.73322      0.03211      2.40551         0.001934     -0.027749     -0.001124
     -4.52719      7.98793      6.62404        -0.034062     -0.006889     -0.017106
      2.43224      4.18866     11.04014        -0.003960     -0.030692     -0.036222
      2.43167      3.67292      2.23926        -0.019201     -0.008014     -0.022105
      9.30298      0.08493     11.25998         0.064238      0.020096      0.022734
      8.95236      8.16602      2.60713        -0.013084     -0.004005      0.004248
      9.06801      0.30400      7.03955         0.020058     -0.012476      0.002992
      2.29405      4.37322      6.31766         0.046381     -0.033424     -0.010180
     -4.49656      8.14014     10.76141         0.032665     -0.013470      0.000164
      9.37176      0.26666      2.18948        -0.031281      0.006401     -0.007625
      0.18484      2.66209      2.19781        -0.156440      0.002127      0.032872
     -0.12849     10.69601     11.21628        -0.014534      0.001198      0.012810
     -2.49166      6.68074     11.00174        -0.006786      0.054224      0.004257
     -0.04071      5.08450      6.88886        -0.074257      0.022725     -0.016198
      2.46478      9.85579      6.75813         0.027457     -0.026078     -0.003468
      4.25286      2.83395      6.63894         0.026105     -0.050650      0.041512
      6.84823      9.17786     11.41930        -0.036116      0.009990      0.000478
      4.43678     10.78552      2.26286         0.003228     -0.016930      0.003764
      2.60307      1.32447     11.24719        -0.038807      0.027193     -0.048686
      9.27500      5.70925      2.31685        -0.014054      0.016914      0.006817
      6.79738      6.62273      6.74120         0.054151      0.009743      0.004334
      6.97713      0.97933      2.66488         0.047247     -0.018595     -0.035166
     -2.08925      9.50275      6.57734        -0.019687     -0.037221     -0.010312
      2.71433      6.75405     10.79677        -0.006090      0.005777      0.007590
      4.73667      5.35440      2.13704         0.008822      0.015857     -0.009156
     11.75808      1.56674     11.17092        -0.054995     -0.083270     -0.056170
     -4.47168     10.40789      1.86219         0.022974      0.037847      0.004081
      9.66993      2.72619      6.51240         0.000645     -0.023396      0.012022
     -1.18877      2.47765     13.17813        -0.005146     -0.000553     -0.132023
     -1.33054     10.40527      8.89365        -0.001936     -0.012108      0.069918
     -1.71195      5.17739      8.75217         0.027526      0.023083     -0.002512
      3.31452      8.27999      8.90563        -0.006488     -0.019550      0.003767
      5.29136      1.24358      4.51157         0.027217      0.005158     -0.043103
      5.14998      9.25917     13.25808        -0.002859     -0.000266      0.037587
     -3.24344     12.04564     13.13364        -0.023991      0.009686     -0.061255
     10.21862      4.24401      4.58157        -0.005030     -0.001714      0.021629
      5.50782      6.40633      4.43798         0.011689      0.000486     -0.042591
     -2.82094      7.99253      8.90485         0.010241      0.003034     -0.014180
      1.87034      5.25900      8.74219        -0.010004      0.015036      0.101234
      3.94749      4.03745      4.49739         0.000618      0.003452     -0.049252
     10.90123      0.11439      0.22248         0.011834      0.000274      0.030191
      8.63489      8.79822      0.21559         0.002402     -0.003330     -0.005193
      8.78007      1.14185      4.58659        -0.007003      0.009624     -0.035472
      1.51529     10.77373      8.88589         0.009039     -0.001673     -0.022599
      1.59842      2.71619      0.12238        -0.003373     -0.021745      0.011169
      8.36180      6.62377      4.45235        -0.000909     -0.010526      0.101451
 -----------------------------------------------------------------------------------
    total drift:                               -0.031929     -0.039465     -0.154424


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1006.19643332 eV

  energy  without entropy=    -1006.19643332  energy(sigma->0) =    -1006.19643332
 
 d Force = 0.1018559E-02[ 0.836E-03, 0.120E-02]  d Energy = 0.1209495E-02-0.191E-03
 d Force = 0.4517929E+01[ 0.452E+01, 0.452E+01]  d Ewald  = 0.5480082E+01-0.962E+00


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


    POTLOK:  cpu time      2.1820: real time      2.1872


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


 stress matrix after NEB project (eV)
      0.13815      0.15805     -0.12497
      0.15808      0.00129      0.10999
     -0.12392      0.10753     -0.40881
  FORCES: max atom, RMS     0.293519    0.069175
  FORCE total and by dimension    0.722204    0.291112
  Stress total and by dimension    0.539273    0.408808


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


    WAVPRE:  cpu time      0.0194: real time      0.0196
    FEWALD:  cpu time      0.0018: real time      0.0018
    GENKIN:  cpu time      0.0020: real time      0.0020

 real space projection operators:
  total allocation   :      43080.01 KBytes
  max/ min on nodes  :       1520.39        917.98

    ORTHCH:  cpu time      0.1641: real time      0.1645
    POTLOK:  cpu time      2.2998: real time      2.3052
    EDDIAG:  cpu time      0.5250: real time      0.5263
     LOOP+:  cpu time    353.6977: real time    354.6025


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




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


    TRIAL :  cpu time      2.7688: real time      2.7814
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.7761: real time      2.7888

 eigenvalue-minimisations  :  2940
 total energy-change (2. order) : 0.7640214E-02  (-0.4648962E+00)
 number of electron     771.0000085 magnetization      -1.0000000
 augmentation part      164.2036999 magnetization       0.0047072

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.44610111
  Ewald energy   TEWEN  =     -8282.57620619
  -Hartree energ DENC   =    -61507.47604092
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.46592412
  PAW double counting   =     84673.07537645   -92106.58472134
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21600.81606796
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.18879313 eV

  energy without entropy =    -1006.18879313  energy(sigma->0) =    -1006.18879313


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




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


    TRIAL :  cpu time      2.9654: real time      2.9724
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.9665: real time      2.9736

 eigenvalue-minimisations  :  3440
 total energy-change (2. order) :-0.1055057E-01  (-0.1055057E-01)
 number of electron     771.0000085 magnetization      -1.0000000
 augmentation part      164.2036999 magnetization       0.0047072

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.44610111
  Ewald energy   TEWEN  =     -8282.57620619
  -Hartree energ DENC   =    -61507.47604092
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.46592412
  PAW double counting   =     84673.07537645   -92106.58472134
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21600.82661853
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.19934370 eV

  energy without entropy =    -1006.19934370  energy(sigma->0) =    -1006.19934370


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




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


    TRIAL :  cpu time      3.2771: real time      3.2848
    CORREC:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      3.2787: real time      3.2866

 eigenvalue-minimisations  :  3930
 total energy-change (2. order) :-0.1333295E-02  (-0.1333295E-02)
 number of electron     771.0000085 magnetization      -1.0000000
 augmentation part      164.2036999 magnetization       0.0047072

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.44610111
  Ewald energy   TEWEN  =     -8282.57620619
  -Hartree energ DENC   =    -61507.47604092
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.46592412
  PAW double counting   =     84673.07537645   -92106.58472134
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21600.82795183
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20067699 eV

  energy without entropy =    -1006.20067699  energy(sigma->0) =    -1006.20067699


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




--------------------------------------- Iteration      6(   4)  ---------------------------------------


    TRIAL :  cpu time      3.1219: real time      3.1293
    CORREC:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      3.1232: real time      3.1310

 eigenvalue-minimisations  :  3690
 total energy-change (2. order) :-0.4328019E-04  (-0.4327941E-04)
 number of electron     771.0000085 magnetization      -1.0000000
 augmentation part      164.2036999 magnetization       0.0047072

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.44610111
  Ewald energy   TEWEN  =     -8282.57620619
  -Hartree energ DENC   =    -61507.47604092
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.46592412
  PAW double counting   =     84673.07537645   -92106.58472134
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21600.82799511
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20072027 eV

  energy without entropy =    -1006.20072027  energy(sigma->0) =    -1006.20072027


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




--------------------------------------- Iteration      6(   5)  ---------------------------------------


    TRIAL :  cpu time      3.1521: real time      3.1595
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1417: real time      0.1421
    --------------------------------------------
      LOOP:  cpu time      3.2949: real time      3.3030

 eigenvalue-minimisations  :  3910
 total energy-change (2. order) :-0.6697184E-05  (-0.6696428E-05)
 number of electron     771.0000091 magnetization      -0.9999999
 augmentation part      164.2025404 magnetization       0.0032005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.44610111
  Ewald energy   TEWEN  =     -8282.57620619
  -Hartree energ DENC   =    -61507.47604092
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.46592412
  PAW double counting   =     84673.07537645   -92106.58472134
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21600.82800180
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20072697 eV

  energy without entropy =    -1006.20072697  energy(sigma->0) =    -1006.20072697


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




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


    POTLOK:  cpu time      0.4321: real time      0.4331
    SETDIJ:  cpu time      1.7781: real time      1.7823
    TRIAL :  cpu time      1.7198: real time      1.7241
    CORREC:  cpu time      3.0392: real time      3.0466
    CHARGE:  cpu time      0.1385: real time      0.1389
    --------------------------------------------
      LOOP:  cpu time      7.1089: real time      7.1263

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6648793E-03  (-0.1780186E-03)
 number of electron     771.0000091 magnetization      -0.9999999
 augmentation part      164.2058359 magnetization       0.0030286

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.44610111
  Ewald energy   TEWEN  =     -8282.57620619
  -Hartree energ DENC   =    -61499.22798833
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.09759975
  PAW double counting   =     84679.66210902   -92113.31821684
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21608.56030221
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20006209 eV

  energy without entropy =    -1006.20006209  energy(sigma->0) =    -1006.20006209


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




--------------------------------------- Iteration      6(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4204: real time      0.4214
    SETDIJ:  cpu time      1.7356: real time      1.7397
    TRIAL :  cpu time      1.7195: real time      1.7238
    CORREC:  cpu time      3.1552: real time      3.1629
    CHARGE:  cpu time      0.1487: real time      0.1490
    --------------------------------------------
      LOOP:  cpu time      7.1804: real time      7.1982

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1722548E-03  (-0.1245399E-02)
 number of electron     771.0000091 magnetization      -0.9999999
 augmentation part      164.2103446 magnetization       0.0012265

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.44610111
  Ewald energy   TEWEN  =     -8282.57620619
  -Hartree energ DENC   =    -61499.99683615
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.13038949
  PAW double counting   =     84680.16407347   -92114.11364884
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21607.53094885
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20023435 eV

  energy without entropy =    -1006.20023435  energy(sigma->0) =    -1006.20023435


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




--------------------------------------- Iteration      6(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4411: real time      0.4421
    SETDIJ:  cpu time      1.7853: real time      1.7895
    TRIAL :  cpu time      1.8054: real time      1.8116
    CORREC:  cpu time      3.0822: real time      3.0907
    CHARGE:  cpu time      0.1377: real time      0.1381
    --------------------------------------------
      LOOP:  cpu time      7.2529: real time      7.2733

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5902541E-03  (-0.5376921E-03)
 number of electron     771.0000091 magnetization      -0.9999999
 augmentation part      164.2121293 magnetization       0.0022644

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.44610111
  Ewald energy   TEWEN  =     -8282.57620619
  -Hartree energ DENC   =    -61504.31839737
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.37483064
  PAW double counting   =     84674.32899066   -92107.90943561
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.82354945
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20082460 eV

  energy without entropy =    -1006.20082460  energy(sigma->0) =    -1006.20082460


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




--------------------------------------- Iteration      6(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4194: real time      0.4204
    SETDIJ:  cpu time      1.7997: real time      1.8045
    TRIAL :  cpu time      1.7364: real time      1.7416
    CORREC:  cpu time      3.0440: real time      3.0524
    CHARGE:  cpu time      0.1521: real time      0.1525
    --------------------------------------------
      LOOP:  cpu time      7.1524: real time      7.1728

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5291089E-03  (-0.1552787E-03)
 number of electron     771.0000091 magnetization      -0.9999999
 augmentation part      164.2132177 magnetization       0.0031210

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.44610111
  Ewald energy   TEWEN  =     -8282.57620619
  -Hartree energ DENC   =    -61504.18203748
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.36465364
  PAW double counting   =     84674.59036790   -92108.26852207
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.85255223
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20135371 eV

  energy without entropy =    -1006.20135371  energy(sigma->0) =    -1006.20135371


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




--------------------------------------- Iteration      6(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4326: real time      0.4339
    SETDIJ:  cpu time      1.7876: real time      1.7919
    TRIAL :  cpu time      1.7059: real time      1.7102
    CORREC:  cpu time      3.0576: real time      3.0651
    CHARGE:  cpu time      0.1384: real time      0.1387
    --------------------------------------------
      LOOP:  cpu time      7.1234: real time      7.1411

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1483203E-03  (-0.1126170E-03)
 number of electron     771.0000091 magnetization      -0.9999999
 augmentation part      164.2142801 magnetization       0.0035460

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.44610111
  Ewald energy   TEWEN  =     -8282.57620619
  -Hartree energ DENC   =    -61503.87589714
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.34602219
  PAW double counting   =     84674.82548724   -92108.54164377
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.10220707
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20150203 eV

  energy without entropy =    -1006.20150203  energy(sigma->0) =    -1006.20150203


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




--------------------------------------- Iteration      6(  11)  ---------------------------------------


    POTLOK:  cpu time      0.4196: real time      0.4206
    SETDIJ:  cpu time      1.8347: real time      1.8391
    TRIAL :  cpu time      1.6875: real time      1.6918
    CORREC:  cpu time      3.0973: real time      3.1048
    CHARGE:  cpu time      0.1671: real time      0.1675
    --------------------------------------------
      LOOP:  cpu time      7.2077: real time      7.2252

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1086621E-03  (-0.5801874E-04)
 number of electron     771.0000091 magnetization      -0.9999999
 augmentation part      164.2131495 magnetization       0.0033343

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.44610111
  Ewald energy   TEWEN  =     -8282.57620619
  -Hartree energ DENC   =    -61503.47535599
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.31805262
  PAW double counting   =     84675.54108937   -92109.33714082
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.39499239
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20161069 eV

  energy without entropy =    -1006.20161069  energy(sigma->0) =    -1006.20161069


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




--------------------------------------- Iteration      6(  12)  ---------------------------------------


    POTLOK:  cpu time      0.4925: real time      0.4937
    SETDIJ:  cpu time      1.8052: real time      1.8094
    TRIAL :  cpu time      1.7714: real time      1.7758
    CORREC:  cpu time      3.1336: real time      3.1413
    CHARGE:  cpu time      0.1384: real time      0.1387
    --------------------------------------------
      LOOP:  cpu time      7.3422: real time      7.3602

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4700215E-04  (-0.3695498E-04)
 number of electron     771.0000091 magnetization      -0.9999999
 augmentation part      164.2110712 magnetization       0.0029460

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.44610111
  Ewald energy   TEWEN  =     -8282.57620619
  -Hartree energ DENC   =    -61503.19719772
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30011948
  PAW double counting   =     84675.93154315   -92109.69485583
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.68800330
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20165770 eV

  energy without entropy =    -1006.20165770  energy(sigma->0) =    -1006.20165770


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




--------------------------------------- Iteration      6(  13)  ---------------------------------------


    POTLOK:  cpu time      0.4174: real time      0.4184
    SETDIJ:  cpu time      1.8117: real time      1.8160
    TRIAL :  cpu time      1.7810: real time      1.7854
    CORREC:  cpu time      3.1666: real time      3.1743
    CHARGE:  cpu time      0.1404: real time      0.1407
    --------------------------------------------
      LOOP:  cpu time      7.3179: real time      7.3361

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2767671E-04  (-0.2387307E-04)
 number of electron     771.0000091 magnetization      -0.9999999
 augmentation part      164.2097390 magnetization       0.0031227

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.44610111
  Ewald energy   TEWEN  =     -8282.57620619
  -Hartree energ DENC   =    -61503.04263151
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28825357
  PAW double counting   =     84676.36693057   -92110.09090277
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.87007175
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20168537 eV

  energy without entropy =    -1006.20168537  energy(sigma->0) =    -1006.20168537


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




--------------------------------------- Iteration      6(  14)  ---------------------------------------


    POTLOK:  cpu time      0.4256: real time      0.4266
    SETDIJ:  cpu time      1.8110: real time      1.8153
    TRIAL :  cpu time      1.7429: real time      1.7472
    CORREC:  cpu time      3.0500: real time      3.0574
    CHARGE:  cpu time      0.1696: real time      0.1700
    --------------------------------------------
      LOOP:  cpu time      7.2000: real time      7.2179

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2385738E-04  (-0.3485231E-04)
 number of electron     771.0000091 magnetization      -0.9999999
 augmentation part      164.2071356 magnetization       0.0032615

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.44610111
  Ewald energy   TEWEN  =     -8282.57620619
  -Hartree energ DENC   =    -61503.07771039
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28951374
  PAW double counting   =     84676.41250537   -92110.11436598
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.85838849
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20170923 eV

  energy without entropy =    -1006.20170923  energy(sigma->0) =    -1006.20170923


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




--------------------------------------- Iteration      6(  15)  ---------------------------------------


    POTLOK:  cpu time      0.4254: real time      0.4264
    SETDIJ:  cpu time      1.8116: real time      1.8159
    TRIAL :  cpu time      1.6872: real time      1.6915
    CORREC:  cpu time      3.0903: real time      3.0979
    CHARGE:  cpu time      0.1493: real time      0.1497
    --------------------------------------------
      LOOP:  cpu time      7.1652: real time      7.1827

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3555784E-04  (-0.5921895E-04)
 number of electron     771.0000091 magnetization      -0.9999999
 augmentation part      164.2038663 magnetization       0.0033066

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.44610111
  Ewald energy   TEWEN  =     -8282.57620619
  -Hartree energ DENC   =    -61503.07974437
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28911072
  PAW double counting   =     84676.40902935   -92110.04732737
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.91954963
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20174479 eV

  energy without entropy =    -1006.20174479  energy(sigma->0) =    -1006.20174479


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




--------------------------------------- Iteration      6(  16)  ---------------------------------------


    POTLOK:  cpu time      0.5004: real time      0.5016
    SETDIJ:  cpu time      1.7956: real time      1.7998
    TRIAL :  cpu time      1.7338: real time      1.7381
    CORREC:  cpu time      3.1945: real time      3.2036
    CHARGE:  cpu time      0.1438: real time      0.1442
    --------------------------------------------
      LOOP:  cpu time      7.3689: real time      7.3886

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6030357E-04  (-0.6628502E-04)
 number of electron     771.0000091 magnetization      -0.9999999
 augmentation part      164.2015312 magnetization       0.0031508

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.44610111
  Ewald energy   TEWEN  =     -8282.57620619
  -Hartree energ DENC   =    -61503.17363050
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.29137298
  PAW double counting   =     84676.45368611   -92110.05436529
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.86560492
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20180509 eV

  energy without entropy =    -1006.20180509  energy(sigma->0) =    -1006.20180509


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




--------------------------------------- Iteration      6(  17)  ---------------------------------------


    POTLOK:  cpu time      0.4757: real time      0.4771
    SETDIJ:  cpu time      1.7973: real time      1.8020
    TRIAL :  cpu time      1.7610: real time      1.7662
    CORREC:  cpu time      3.0583: real time      3.0669
    CHARGE:  cpu time      0.1379: real time      0.1382
    --------------------------------------------
      LOOP:  cpu time      7.2314: real time      7.2518

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6105028E-04  (-0.1000491E-03)
 number of electron     771.0000091 magnetization      -0.9999999
 augmentation part      164.2006823 magnetization       0.0030820

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.44610111
  Ewald energy   TEWEN  =     -8282.57620619
  -Hartree energ DENC   =    -61503.22723812
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.29108501
  PAW double counting   =     84676.28638427   -92109.87147790
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.82735593
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20186614 eV

  energy without entropy =    -1006.20186614  energy(sigma->0) =    -1006.20186614


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




--------------------------------------- Iteration      6(  18)  ---------------------------------------


    POTLOK:  cpu time      0.4189: real time      0.4202
    SETDIJ:  cpu time      1.7994: real time      1.8043
    TRIAL :  cpu time      1.8459: real time      1.8510
    CORREC:  cpu time      3.1394: real time      3.1484
    CHARGE:  cpu time      0.1458: real time      0.1461
    --------------------------------------------
      LOOP:  cpu time      7.3508: real time      7.3713

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9781511E-04  (-0.1328896E-03)
 number of electron     771.0000091 magnetization      -0.9999999
 augmentation part      164.2010248 magnetization       0.0032329

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.44610111
  Ewald energy   TEWEN  =     -8282.57620619
  -Hartree energ DENC   =    -61503.24561087
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28598670
  PAW double counting   =     84675.34063052   -92108.94916612
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.78034508
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20176833 eV

  energy without entropy =    -1006.20176833  energy(sigma->0) =    -1006.20176833


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




--------------------------------------- Iteration      6(  19)  ---------------------------------------


    POTLOK:  cpu time      0.4457: real time      0.4469
    SETDIJ:  cpu time      1.7994: real time      1.8042
    TRIAL :  cpu time      1.6881: real time      1.6931
    CORREC:  cpu time      3.0677: real time      3.0761
    CHARGE:  cpu time      0.1505: real time      0.1508
    --------------------------------------------
      LOOP:  cpu time      7.1523: real time      7.1725

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1271966E-03  (-0.2308011E-04)
 number of electron     771.0000091 magnetization      -0.9999999
 augmentation part      164.2011573 magnetization       0.0033863

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.44610111
  Ewald energy   TEWEN  =     -8282.57620619
  -Hartree energ DENC   =    -61503.31634759
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28940457
  PAW double counting   =     84675.35743385   -92108.97896434
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.70015853
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20189552 eV

  energy without entropy =    -1006.20189552  energy(sigma->0) =    -1006.20189552


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




--------------------------------------- Iteration      6(  20)  ---------------------------------------


    POTLOK:  cpu time      0.4633: real time      0.4645
    SETDIJ:  cpu time      1.7960: real time      1.8009
    TRIAL :  cpu time      1.8484: real time      1.8538
    CORREC:  cpu time      3.1053: real time      3.1140
    CHARGE:  cpu time      0.1565: real time      0.1569
    --------------------------------------------
      LOOP:  cpu time      7.3708: real time      7.3914

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2038124E-04  (-0.1452617E-04)
 number of electron     771.0000091 magnetization      -0.9999999
 augmentation part      164.2012962 magnetization       0.0034528

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.44610111
  Ewald energy   TEWEN  =     -8282.57620619
  -Hartree energ DENC   =    -61503.34823756
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.29198450
  PAW double counting   =     84675.27065364   -92108.86492959
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.69812340
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20191590 eV

  energy without entropy =    -1006.20191590  energy(sigma->0) =    -1006.20191590


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




--------------------------------------- Iteration      6(  21)  ---------------------------------------


    POTLOK:  cpu time      0.4834: real time      0.4849
    SETDIJ:  cpu time      1.8169: real time      1.8218
    TRIAL :  cpu time      1.6942: real time      1.6989
    CORREC:  cpu time      3.3437: real time      3.3531
    CHARGE:  cpu time      0.1374: real time      0.1377
    --------------------------------------------
      LOOP:  cpu time      7.4769: real time      7.4978

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1154564E-04  (-0.9364340E-05)
 number of electron     771.0000091 magnetization      -0.9999999
 augmentation part      164.2015882 magnetization       0.0033726

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.44610111
  Ewald energy   TEWEN  =     -8282.57620619
  -Hartree energ DENC   =    -61503.37402109
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.29458499
  PAW double counting   =     84675.16519334   -92108.72581734
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.70860387
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20192745 eV

  energy without entropy =    -1006.20192745  energy(sigma->0) =    -1006.20192745


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




--------------------------------------- Iteration      6(  22)  ---------------------------------------


    POTLOK:  cpu time      0.4201: real time      0.4212
    SETDIJ:  cpu time      1.8013: real time      1.8061
    TRIAL :  cpu time      1.7981: real time      1.8034
    CORREC:  cpu time      3.1142: real time      3.1228
    CHARGE:  cpu time      0.1659: real time      0.1664
    --------------------------------------------
      LOOP:  cpu time      7.3007: real time      7.3211

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9252268E-05  (-0.5960722E-05)
 number of electron     771.0000091 magnetization      -0.9999999
 augmentation part      164.2017084 magnetization       0.0033293

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.44610111
  Ewald energy   TEWEN  =     -8282.57620619
  -Hartree energ DENC   =    -61503.41510736
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.29727848
  PAW double counting   =     84675.14019876   -92108.69725484
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.67378827
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20193670 eV

  energy without entropy =    -1006.20193670  energy(sigma->0) =    -1006.20193670


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




--------------------------------------- Iteration      6(  23)  ---------------------------------------


    POTLOK:  cpu time      0.4438: real time      0.4452
    SETDIJ:  cpu time      1.7918: real time      1.7965
    TRIAL :  cpu time      1.7272: real time      1.7323
    CORREC:  cpu time      3.0471: real time      3.0556
    CHARGE:  cpu time      0.1545: real time      0.1548
    --------------------------------------------
      LOOP:  cpu time      7.1653: real time      7.1857

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5511029E-05  (-0.4286941E-05)
 number of electron     771.0000091 magnetization      -0.9999999
 augmentation part      164.2019353 magnetization       0.0033274

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.44610111
  Ewald energy   TEWEN  =     -8282.57620619
  -Hartree energ DENC   =    -61503.42467457
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.29849420
  PAW double counting   =     84675.10187909   -92108.64718366
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.67719379
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20194221 eV

  energy without entropy =    -1006.20194221  energy(sigma->0) =    -1006.20194221


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




--------------------------------------- Iteration      6(  24)  ---------------------------------------


    POTLOK:  cpu time      0.4422: real time      0.4435
    SETDIJ:  cpu time      1.8346: real time      1.8395
    TRIAL :  cpu time      1.8617: real time      1.8668
    CORREC:  cpu time      3.1002: real time      3.1090
    CHARGE:  cpu time      0.1580: real time      0.1584
    --------------------------------------------
      LOOP:  cpu time      7.3978: real time      7.4186

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3582085E-05  (-0.5296531E-05)
 number of electron     771.0000091 magnetization      -0.9999999
 augmentation part      164.2019749 magnetization       0.0032761

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.44610111
  Ewald energy   TEWEN  =     -8282.57620619
  -Hartree energ DENC   =    -61503.45660115
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30040215
  PAW double counting   =     84675.10555917   -92108.65528183
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.64276066
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20194579 eV

  energy without entropy =    -1006.20194579  energy(sigma->0) =    -1006.20194579


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




--------------------------------------- Iteration      6(  25)  ---------------------------------------


    POTLOK:  cpu time      0.4639: real time      0.4651
    SETDIJ:  cpu time      1.8014: real time      1.8061
    TRIAL :  cpu time      1.6812: real time      1.6863
    CORREC:  cpu time      3.0676: real time      3.0762
    CHARGE:  cpu time      0.1372: real time      0.1375
    --------------------------------------------
      LOOP:  cpu time      7.1526: real time      7.1726

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6278118E-05  (-0.2549094E-05)
 number of electron     771.0000091 magnetization      -0.9999999
 augmentation part      164.2022346 magnetization       0.0032991

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.44610111
  Ewald energy   TEWEN  =     -8282.57620619
  -Hartree energ DENC   =    -61503.44828430
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30094561
  PAW double counting   =     84675.05725867   -92108.58901627
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.66959230
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20195207 eV

  energy without entropy =    -1006.20195207  energy(sigma->0) =    -1006.20195207


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




--------------------------------------- Iteration      6(  26)  ---------------------------------------


    POTLOK:  cpu time      0.4211: real time      0.4222
    SETDIJ:  cpu time      1.8177: real time      1.8226
    TRIAL :  cpu time      1.7193: real time      1.7243
    CORREC:  cpu time      3.1224: real time      3.1311
    CHARGE:  cpu time      0.1372: real time      0.1376
    --------------------------------------------
      LOOP:  cpu time      7.2190: real time      7.2392

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1683642E-05  (-0.5835354E-05)
 number of electron     771.0000091 magnetization      -0.9999999
 augmentation part      164.2020739 magnetization       0.0032176

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.44610111
  Ewald energy   TEWEN  =     -8282.57620619
  -Hartree energ DENC   =    -61503.49078826
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30297983
  PAW double counting   =     84675.09461940   -92108.64238676
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.61311447
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20195376 eV

  energy without entropy =    -1006.20195376  energy(sigma->0) =    -1006.20195376


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




--------------------------------------- Iteration      6(  27)  ---------------------------------------


    POTLOK:  cpu time      0.4191: real time      0.4203
    SETDIJ:  cpu time      1.8045: real time      1.8092
    TRIAL :  cpu time      1.7310: real time      1.7363
    CORREC:  cpu time      3.0623: real time      3.0709
    CHARGE:  cpu time      0.1438: real time      0.1441
    --------------------------------------------
      LOOP:  cpu time      7.1621: real time      7.1822

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7232607E-05  (-0.2105601E-05)
 number of electron     771.0000091 magnetization      -0.9999999
 augmentation part      164.2023628 magnetization       0.0032556

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.44610111
  Ewald energy   TEWEN  =     -8282.57620619
  -Hartree energ DENC   =    -61503.44099544
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30197570
  PAW double counting   =     84675.00965272   -92108.52077984
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.69855065
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20196099 eV

  energy without entropy =    -1006.20196099  energy(sigma->0) =    -1006.20196099


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




--------------------------------------- Iteration      6(  28)  ---------------------------------------


    POTLOK:  cpu time      0.4321: real time      0.4334
    SETDIJ:  cpu time      1.8029: real time      1.8077
    TRIAL :  cpu time      1.8633: real time      1.8685
    CORREC:  cpu time      3.1425: real time      3.1515
    CHARGE:  cpu time      0.1453: real time      0.1456
    --------------------------------------------
      LOOP:  cpu time      7.3870: real time      7.4082

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7686467E-06  (-0.1513036E-05)
 number of electron     771.0000091 magnetization      -0.9999999
 augmentation part      164.2025583 magnetization       0.0032734

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.44610111
  Ewald energy   TEWEN  =     -8282.57620619
  -Hartree energ DENC   =    -61503.49330842
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30416905
  PAW double counting   =     84675.06958831   -92108.60511161
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.62403561
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20196176 eV

  energy without entropy =    -1006.20196176  energy(sigma->0) =    -1006.20196176


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




--------------------------------------- Iteration      6(  29)  ---------------------------------------


    POTLOK:  cpu time      0.4810: real time      0.4822
    SETDIJ:  cpu time      1.7956: real time      1.8004
    TRIAL :  cpu time      1.7390: real time      1.7442
    CORREC:  cpu time      3.0791: real time      3.0876
    CHARGE:  cpu time      0.1592: real time      0.1596
    --------------------------------------------
      LOOP:  cpu time      7.2550: real time      7.2753

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5497714E-06  (-0.4955116E-05)
 number of electron     771.0000091 magnetization      -0.9999999
 augmentation part      164.2020808 magnetization       0.0031636

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.44610111
  Ewald energy   TEWEN  =     -8282.57620619
  -Hartree energ DENC   =    -61503.52546998
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30567474
  PAW double counting   =     84675.10557014   -92108.65462110
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.57985263
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20196231 eV

  energy without entropy =    -1006.20196231  energy(sigma->0) =    -1006.20196231


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




--------------------------------------- Iteration      6(  30)  ---------------------------------------


    POTLOK:  cpu time      0.4870: real time      0.4882
    SETDIJ:  cpu time      1.8229: real time      1.8279
    TRIAL :  cpu time      1.6910: real time      1.6962
    CORREC:  cpu time      3.0716: real time      3.0803
    CHARGE:  cpu time      0.1376: real time      0.1379
    --------------------------------------------
      LOOP:  cpu time      7.2114: real time      7.2318

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4309521E-05  (-0.5455215E-05)
 number of electron     771.0000091 magnetization      -0.9999999
 augmentation part      164.2022100 magnetization       0.0031228

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.44610111
  Ewald energy   TEWEN  =     -8282.57620619
  -Hartree energ DENC   =    -61503.41961388
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30217503
  PAW double counting   =     84674.98162612   -92108.47285098
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.74003942
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20196662 eV

  energy without entropy =    -1006.20196662  energy(sigma->0) =    -1006.20196662


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




--------------------------------------- Iteration      6(  31)  ---------------------------------------


    POTLOK:  cpu time      0.4221: real time      0.4234
    SETDIJ:  cpu time      1.8102: real time      1.8148
    TRIAL :  cpu time      1.7443: real time      1.7495
    CORREC:  cpu time      3.0738: real time      3.0823
    CHARGE:  cpu time      0.1383: real time      0.1387
    --------------------------------------------
      LOOP:  cpu time      7.1899: real time      7.2099

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4832415E-05  (-0.4032651E-05)
 number of electron     771.0000091 magnetization      -0.9999999
 augmentation part      164.2026322 magnetization       0.0031870

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.44610111
  Ewald energy   TEWEN  =     -8282.57620619
  -Hartree energ DENC   =    -61503.42012303
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30330938
  PAW double counting   =     84674.98806026   -92108.47028236
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.74967222
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20197145 eV

  energy without entropy =    -1006.20197145  energy(sigma->0) =    -1006.20197145


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




--------------------------------------- Iteration      6(  32)  ---------------------------------------


    POTLOK:  cpu time      0.4212: real time      0.4225
    SETDIJ:  cpu time      1.8262: real time      1.8311
    TRIAL :  cpu time      1.7967: real time      1.8017
    CORREC:  cpu time      3.1897: real time      3.1989
    CHARGE:  cpu time      0.1557: real time      0.1561
    --------------------------------------------
      LOOP:  cpu time      7.3904: real time      7.4114

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2514207E-05  (-0.5358697E-06)
 number of electron     771.0000091 magnetization      -0.9999999
 augmentation part      164.2027481 magnetization       0.0032037

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.44610111
  Ewald energy   TEWEN  =     -8282.57620619
  -Hartree energ DENC   =    -61503.50090339
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30650208
  PAW double counting   =     84675.08780149   -92108.60979475
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.63231592
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20197396 eV

  energy without entropy =    -1006.20197396  energy(sigma->0) =    -1006.20197396


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




--------------------------------------- Iteration      6(  33)  ---------------------------------------


    POTLOK:  cpu time      0.4859: real time      0.4871
    SETDIJ:  cpu time      1.8268: real time      1.8317
    TRIAL :  cpu time      1.7820: real time      1.7872
    CORREC:  cpu time      3.1817: real time      3.1905
    CHARGE:  cpu time      0.1494: real time      0.1497
    --------------------------------------------
      LOOP:  cpu time      7.4271: real time      7.4477

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1006993E-07  (-0.1076517E-05)
 number of electron     771.0000091 magnetization      -0.9999999
 augmentation part      164.2027541 magnetization       0.0032014

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.44610111
  Ewald energy   TEWEN  =     -8282.57620619
  -Hartree energ DENC   =    -61503.52252835
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30738999
  PAW double counting   =     84675.11774643   -92108.65025226
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.60106630
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20197397 eV

  energy without entropy =    -1006.20197397  energy(sigma->0) =    -1006.20197397


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




--------------------------------------- Iteration      6(  34)  ---------------------------------------


    POTLOK:  cpu time      0.4743: real time      0.4757
    SETDIJ:  cpu time      1.8231: real time      1.8280
    TRIAL :  cpu time      1.6829: real time      1.6876
    CORREC:  cpu time      3.1258: real time      3.1344
    CHARGE:  cpu time      0.1483: real time      0.1489
    --------------------------------------------
      LOOP:  cpu time      7.2554: real time      7.2760

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1431050E-05  (-0.8914964E-06)
 number of electron     771.0000091 magnetization      -0.9999999
 augmentation part      164.2027773 magnetization       0.0032036

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.44610111
  Ewald energy   TEWEN  =     -8282.57620619
  -Hartree energ DENC   =    -61503.52137545
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30749875
  PAW double counting   =     84675.13192157   -92108.66326905
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.60348774
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20197540 eV

  energy without entropy =    -1006.20197540  energy(sigma->0) =    -1006.20197540


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




--------------------------------------- Iteration      6(  35)  ---------------------------------------


    POTLOK:  cpu time      0.4315: real time      0.4325
    SETDIJ:  cpu time      1.8088: real time      1.8137
    TRIAL :  cpu time      1.7929: real time      1.7982
    CORREC:  cpu time      3.0635: real time      3.0720
    CHARGE:  cpu time      0.1376: real time      0.1380
    --------------------------------------------
      LOOP:  cpu time      7.2357: real time      7.2557

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1132590E-05  (-0.1372534E-05)
 number of electron     771.0000091 magnetization      -0.9999999
 augmentation part      164.2027571 magnetization       0.0031899

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.44610111
  Ewald energy   TEWEN  =     -8282.57620619
  -Hartree energ DENC   =    -61503.52419497
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30773519
  PAW double counting   =     84675.14951603   -92108.68163326
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.60013605
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20197654 eV

  energy without entropy =    -1006.20197654  energy(sigma->0) =    -1006.20197654


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




--------------------------------------- Iteration      6(  36)  ---------------------------------------


    POTLOK:  cpu time      0.4377: real time      0.4388
    SETDIJ:  cpu time      1.8189: real time      1.8238
    TRIAL :  cpu time      1.7478: real time      1.7528
    CORREC:  cpu time      3.2564: real time      3.2653
    CHARGE:  cpu time      0.1377: real time      0.1381
    --------------------------------------------
      LOOP:  cpu time      7.3994: real time      7.4201

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2096582E-05  (-0.4100061E-06)
 number of electron     771.0000091 magnetization      -0.9999999
 augmentation part      164.2028000 magnetization       0.0032015

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.44610111
  Ewald energy   TEWEN  =     -8282.57620619
  -Hartree energ DENC   =    -61503.51839856
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30770015
  PAW double counting   =     84675.16668767   -92108.69465634
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.61004807
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20197863 eV

  energy without entropy =    -1006.20197863  energy(sigma->0) =    -1006.20197863


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




--------------------------------------- Iteration      6(  37)  ---------------------------------------


    POTLOK:  cpu time      0.4324: real time      0.4337
    SETDIJ:  cpu time      1.8191: real time      1.8238
    TRIAL :  cpu time      1.7904: real time      1.7957
    CORREC:  cpu time      3.1686: real time      3.1773
    CHARGE:  cpu time      0.1458: real time      0.1465
    --------------------------------------------
      LOOP:  cpu time      7.3578: real time      7.3785

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2870074E-06  (-0.2046049E-05)
 number of electron     771.0000091 magnetization      -0.9999999
 augmentation part      164.2026952 magnetization       0.0031640

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.44610111
  Ewald energy   TEWEN  =     -8282.57620619
  -Hartree energ DENC   =    -61503.52628743
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30806181
  PAW double counting   =     84675.18391781   -92108.71538228
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.59902536
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20197892 eV

  energy without entropy =    -1006.20197892  energy(sigma->0) =    -1006.20197892


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




--------------------------------------- Iteration      6(  38)  ---------------------------------------


    POTLOK:  cpu time      0.4551: real time      0.4562
    SETDIJ:  cpu time      1.8383: real time      1.8432
    TRIAL :  cpu time      1.7602: real time      1.7653
    CORREC:  cpu time      3.0954: real time      3.1039
    CHARGE:  cpu time      0.1464: real time      0.1468
    --------------------------------------------
      LOOP:  cpu time      7.2964: real time      7.3168

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3246314E-05  (-0.2445082E-06)
 number of electron     771.0000091 magnetization      -0.9999999
 augmentation part      164.2027635 magnetization       0.0031841

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.44610111
  Ewald energy   TEWEN  =     -8282.57620619
  -Hartree energ DENC   =    -61503.50526741
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30751007
  PAW double counting   =     84675.20235925   -92108.72074771
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.63257289
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20198217 eV

  energy without entropy =    -1006.20198217  energy(sigma->0) =    -1006.20198217


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




--------------------------------------- Iteration      6(  39)  ---------------------------------------


    POTLOK:  cpu time      0.4532: real time      0.4543
    SETDIJ:  cpu time      1.8078: real time      1.8127
    TRIAL :  cpu time      1.7768: real time      1.7820
    CORREC:  cpu time      3.1148: real time      3.1235
    CHARGE:  cpu time      0.1388: real time      0.1391
    --------------------------------------------
      LOOP:  cpu time      7.2922: real time      7.3129

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1250446E-06  (-0.2098103E-06)
 number of electron     771.0000091 magnetization      -0.9999999
 augmentation part      164.2027995 magnetization       0.0031945

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.44610111
  Ewald energy   TEWEN  =     -8282.57620619
  -Hartree energ DENC   =    -61503.51847748
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30803905
  PAW double counting   =     84675.22121734   -92108.74602388
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.61347359
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20198204 eV

  energy without entropy =    -1006.20198204  energy(sigma->0) =    -1006.20198204


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




--------------------------------------- Iteration      6(  40)  ---------------------------------------


    POTLOK:  cpu time      0.4213: real time      0.4226
    SETDIJ:  cpu time      1.7995: real time      1.8042
    TRIAL :  cpu time      1.7654: real time      1.7706
    CORREC:  cpu time      3.2015: real time      3.2103
    CHARGE:  cpu time      0.1619: real time      0.1626
    --------------------------------------------
      LOOP:  cpu time      7.3506: real time      7.3716

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4122558E-07  (-0.6185161E-06)
 number of electron     771.0000091 magnetization      -0.9999999
 augmentation part      164.2027877 magnetization       0.0031939

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.44610111
  Ewald energy   TEWEN  =     -8282.57620619
  -Hartree energ DENC   =    -61503.52565906
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30834138
  PAW double counting   =     84675.23518313   -92108.76324091
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.60334315
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20198208 eV

  energy without entropy =    -1006.20198208  energy(sigma->0) =    -1006.20198208


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




--------------------------------------- Iteration      6(  41)  ---------------------------------------


    POTLOK:  cpu time      0.4217: real time      0.4228
    SETDIJ:  cpu time      1.8430: real time      1.8481
    TRIAL :  cpu time      1.8650: real time      1.8705
    CORREC:  cpu time      3.2000: real time      3.2088
    CHARGE:  cpu time      0.1379: real time      0.1383
    --------------------------------------------
      LOOP:  cpu time      7.4684: real time      7.4898

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8845964E-06  (-0.3441115E-06)
 number of electron     771.0000091 magnetization      -0.9999999
 augmentation part      164.2027980 magnetization       0.0031988

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.44610111
  Ewald energy   TEWEN  =     -8282.57620619
  -Hartree energ DENC   =    -61503.52488570
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30838499
  PAW double counting   =     84675.25297363   -92108.77934083
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.60585157
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20198297 eV

  energy without entropy =    -1006.20198297  energy(sigma->0) =    -1006.20198297


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




--------------------------------------- Iteration      6(  42)  ---------------------------------------


    POTLOK:  cpu time      0.4406: real time      0.4421
    SETDIJ:  cpu time      1.8171: real time      1.8218
    TRIAL :  cpu time      1.7268: real time      1.7320
    CORREC:  cpu time      3.1098: real time      3.1185
    CHARGE:  cpu time      0.1423: real time      0.1426
    --------------------------------------------
      LOOP:  cpu time      7.2378: real time      7.2582

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3698951E-06  (-0.1239861E-05)
 number of electron     771.0000091 magnetization      -0.9999999
 augmentation part      164.2027014 magnetization       0.0031764

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.44610111
  Ewald energy   TEWEN  =     -8282.57620619
  -Hartree energ DENC   =    -61503.52797748
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30854467
  PAW double counting   =     84675.26771067   -92108.79478850
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.60220922
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20198334 eV

  energy without entropy =    -1006.20198334  energy(sigma->0) =    -1006.20198334


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




--------------------------------------- Iteration      6(  43)  ---------------------------------------


    POTLOK:  cpu time      0.4453: real time      0.4468
    SETDIJ:  cpu time      1.8112: real time      1.8161
    TRIAL :  cpu time      1.6970: real time      1.7017
    CORREC:  cpu time      3.1013: real time      3.1099
    CHARGE:  cpu time      0.1378: real time      0.1385
    --------------------------------------------
      LOOP:  cpu time      7.1938: real time      7.2143

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1892753E-05  (-0.1761495E-06)
 number of electron     771.0000091 magnetization      -0.9999999
 augmentation part      164.2027507 magnetization       0.0031924

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.44610111
  Ewald energy   TEWEN  =     -8282.57620619
  -Hartree energ DENC   =    -61503.51374261
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30811922
  PAW double counting   =     84675.29174824   -92108.80843730
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.62640930
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20198523 eV

  energy without entropy =    -1006.20198523  energy(sigma->0) =    -1006.20198523


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




--------------------------------------- Iteration      6(  44)  ---------------------------------------


    POTLOK:  cpu time      0.4225: real time      0.4235
    SETDIJ:  cpu time      1.8164: real time      1.8211
    TRIAL :  cpu time      1.6858: real time      1.6900
    CORREC:  cpu time      3.1807: real time      3.1884
    CHARGE:  cpu time      0.1449: real time      0.1452
    --------------------------------------------
      LOOP:  cpu time      7.2514: real time      7.2696

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1182634E-06  (-0.9364632E-07)
 number of electron     771.0000091 magnetization      -0.9999999
 augmentation part      164.2027727 magnetization       0.0031999

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.44610111
  Ewald energy   TEWEN  =     -8282.57620619
  -Hartree energ DENC   =    -61503.52347593
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30850451
  PAW double counting   =     84675.30563656   -92108.82703789
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.61234888
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20198511 eV

  energy without entropy =    -1006.20198511  energy(sigma->0) =    -1006.20198511


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




--------------------------------------- Iteration      6(  45)  ---------------------------------------


    POTLOK:  cpu time      0.4616: real time      0.4627
    SETDIJ:  cpu time      1.8065: real time      1.8108
    TRIAL :  cpu time      1.8217: real time      1.8263
    CORREC:  cpu time      3.1270: real time      3.1346
    CHARGE:  cpu time      0.1380: real time      0.1384
    --------------------------------------------
      LOOP:  cpu time      7.3558: real time      7.3740

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5093170E-07  (-0.1670617E-06)
 number of electron     771.0000091 magnetization      -0.9999999
 augmentation part      164.2027781 magnetization       0.0032040

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.44610111
  Ewald energy   TEWEN  =     -8282.57620619
  -Hartree energ DENC   =    -61503.52809346
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30869126
  PAW double counting   =     84675.31442418   -92108.83789386
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.60584970
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20198506 eV

  energy without entropy =    -1006.20198506  energy(sigma->0) =    -1006.20198506


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




--------------------------------------- Iteration      6(  46)  ---------------------------------------


    POTLOK:  cpu time      0.4211: real time      0.4221
    SETDIJ:  cpu time      1.8424: real time      1.8467
    TRIAL :  cpu time      1.8163: real time      1.8208
    CORREC:  cpu time      3.1320: real time      3.1396
    CHARGE:  cpu time      0.1405: real time      0.1408
    --------------------------------------------
      LOOP:  cpu time      7.3529: real time      7.3742

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1216686E-06  (-0.3144929E-06)
 number of electron     771.0000091 magnetization      -0.9999999
 augmentation part      164.2027576 magnetization       0.0032009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.44610111
  Ewald energy   TEWEN  =     -8282.57620619
  -Hartree energ DENC   =    -61503.52999999
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30877936
  PAW double counting   =     84675.32380352   -92108.84767022
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.60363438
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20198518 eV

  energy without entropy =    -1006.20198518  energy(sigma->0) =    -1006.20198518


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




--------------------------------------- Iteration      6(  47)  ---------------------------------------


    POTLOK:  cpu time      0.4296: real time      0.4306
    SETDIJ:  cpu time      1.7861: real time      1.7904
    TRIAL :  cpu time      1.7302: real time      1.7345
    CORREC:  cpu time      3.0299: real time      3.0373
    CHARGE:  cpu time      0.1379: real time      0.1383
    --------------------------------------------
      LOOP:  cpu time      7.1151: real time      7.1325

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4113826E-06  (-0.8235341E-07)
 number of electron     771.0000091 magnetization      -0.9999999
 augmentation part      164.2027705 magnetization       0.0032060

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.44610111
  Ewald energy   TEWEN  =     -8282.57620619
  -Hartree energ DENC   =    -61503.52779816
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30871767
  PAW double counting   =     84675.33482849   -92108.85643321
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.60803691
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20198559 eV

  energy without entropy =    -1006.20198559  energy(sigma->0) =    -1006.20198559


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




--------------------------------------- Iteration      6(  48)  ---------------------------------------


    POTLOK:  cpu time      0.4200: real time      0.4210
    SETDIJ:  cpu time      1.8005: real time      1.8047
    TRIAL :  cpu time      1.6884: real time      1.6927
    CORREC:  cpu time      3.0701: real time      3.0776
    CHARGE:  cpu time      0.1690: real time      0.1694
    --------------------------------------------
      LOOP:  cpu time      7.1491: real time      7.1667

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2782326E-07  (-0.1721468E-06)
 number of electron     771.0000091 magnetization      -0.9999999
 augmentation part      164.2027665 magnetization       0.0032057

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.44610111
  Ewald energy   TEWEN  =     -8282.57620619
  -Hartree energ DENC   =    -61503.53068692
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30883656
  PAW double counting   =     84675.34182084   -92108.86456200
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.60413058
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20198557 eV

  energy without entropy =    -1006.20198557  energy(sigma->0) =    -1006.20198557


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




--------------------------------------- Iteration      6(  49)  ---------------------------------------


    POTLOK:  cpu time      0.4853: real time      0.4864
    SETDIJ:  cpu time      1.8011: real time      1.8053
    TRIAL :  cpu time      1.7757: real time      1.7804
    CORREC:  cpu time      3.1484: real time      3.1561
    CHARGE:  cpu time      0.1731: real time      0.1735
    --------------------------------------------
      LOOP:  cpu time      7.3848: real time      7.4030

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1552107E-06  (-0.1139182E-06)
 number of electron     771.0000091 magnetization      -0.9999999
 augmentation part      164.2027701 magnetization       0.0032076

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.44610111
  Ewald energy   TEWEN  =     -8282.57620619
  -Hartree energ DENC   =    -61503.53077375
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30885246
  PAW double counting   =     84675.34963008   -92108.87168829
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.60474275
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20198572 eV

  energy without entropy =    -1006.20198572  energy(sigma->0) =    -1006.20198572


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




--------------------------------------- Iteration      6(  50)  ---------------------------------------


    POTLOK:  cpu time      0.4413: real time      0.4423
    SETDIJ:  cpu time      1.7803: real time      1.7845
    TRIAL :  cpu time      1.7377: real time      1.7420
    CORREC:  cpu time      3.0659: real time      3.0734
    CHARGE:  cpu time      0.1381: real time      0.1385
    --------------------------------------------
      LOOP:  cpu time      7.1643: real time      7.1822

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4563481E-07  (-0.1468439E-06)
 number of electron     771.0000091 magnetization      -0.9999999
 augmentation part      164.2027667 magnetization       0.0032063

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.44610111
  Ewald energy   TEWEN  =     -8282.57620619
  -Hartree energ DENC   =    -61503.53199858
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30890839
  PAW double counting   =     84675.35614382   -92108.87831505
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.60346086
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20198577 eV

  energy without entropy =    -1006.20198577  energy(sigma->0) =    -1006.20198577


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




--------------------------------------- Iteration      6(  51)  ---------------------------------------


    POTLOK:  cpu time      0.4218: real time      0.4228
    SETDIJ:  cpu time      1.8100: real time      1.8142
    TRIAL :  cpu time      1.7410: real time      1.7453
    CORREC:  cpu time      3.1307: real time      3.1384
    CHARGE:  cpu time      0.1583: real time      0.1587
    --------------------------------------------
      LOOP:  cpu time      7.2629: real time      7.2807

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1103472E-06  (-0.9803254E-07)
 number of electron     771.0000091 magnetization      -0.9999999
 augmentation part      164.2027712 magnetization       0.0032083

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.44610111
  Ewald energy   TEWEN  =     -8282.57620619
  -Hartree energ DENC   =    -61503.53196211
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30891674
  PAW double counting   =     84675.36239511   -92108.88388438
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.60418776
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20198588 eV

  energy without entropy =    -1006.20198588  energy(sigma->0) =    -1006.20198588


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




--------------------------------------- Iteration      6(  52)  ---------------------------------------


    POTLOK:  cpu time      0.4345: real time      0.4356
    SETDIJ:  cpu time      1.8043: real time      1.8086
    TRIAL :  cpu time      1.6885: real time      1.6931
    CORREC:  cpu time      3.0701: real time      3.0777
    CHARGE:  cpu time      0.1625: real time      0.1629
    --------------------------------------------
      LOOP:  cpu time      7.1611: real time      7.1789

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1589069E-07  (-0.1357595E-06)
 number of electron     771.0000091 magnetization      -0.9999999
 augmentation part      164.2027685 magnetization       0.0032068

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.44610111
  Ewald energy   TEWEN  =     -8282.57620619
  -Hartree energ DENC   =    -61503.53319434
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30897076
  PAW double counting   =     84675.36753821   -92108.88924544
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.60279160
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20198589 eV

  energy without entropy =    -1006.20198589  energy(sigma->0) =    -1006.20198589


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




--------------------------------------- Iteration      6(  53)  ---------------------------------------


    POTLOK:  cpu time      0.4796: real time      0.4808
    SETDIJ:  cpu time      1.8167: real time      1.8210
    TRIAL :  cpu time      1.7576: real time      1.7621
    CORREC:  cpu time      3.1549: real time      3.1651
    EDDIAG:  cpu time      0.4747: real time      0.4759
    CHARGE:  cpu time      0.1429: real time      0.1432
    --------------------------------------------
      LOOP:  cpu time      7.8273: real time      7.8492

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9060022E-07  (-0.9042111E-07)
 number of electron     771.0000091 magnetization      -0.9999999
 augmentation part      164.2027737 magnetization       0.0032091

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.44610111
  Ewald energy   TEWEN  =     -8282.57620619
  -Hartree energ DENC   =    -61503.53324920
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30898186
  PAW double counting   =     84675.37319246   -92108.89426526
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.60338237
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20198598 eV

  energy without entropy =    -1006.20198598  energy(sigma->0) =    -1006.20198598


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


  average scaling for gradient   0.3754


 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 -85.3587       2 -52.8198       3 -52.0668       4 -52.8497       5 -53.2845
       6 -52.1507       7 -52.2632       8 -53.3026       9 -53.0672      10-104.5019
      11-105.4553      12-105.1908      13-105.1288      14-104.7231      15-104.7226
      16-104.4694      17-105.1857      18-105.5174      19-105.8412      20-104.6101
      21-106.0771      22-105.3351      23-104.4962      24 -85.6896      25 -85.5821
      26 -85.1736      27 -84.9964      28 -85.4088      29 -85.5162      30 -85.6071
      31 -84.3372      32 -85.1007      33 -84.9602      34 -84.4861      35 -84.7887
      36 -85.3582      37 -85.1180      38-124.8025      39-125.7856      40-124.2455
      41-125.3410      42-124.3164      43-124.2635      44-125.2367      45-125.5788
      46-125.4746      47-124.0834      48-125.5551      49-125.0912      50-125.2564
      51-125.5874      52-125.3156      53-124.7106      54-124.9485      55-125.8298
      56-122.4581      57-125.8107      58-124.6740      59-126.8071      60-123.6488
      61-123.6598      62-126.6316      63-123.8780      64-125.1326      65-122.4081
      66-124.5203      67-124.7084      68-122.4836      69-126.6927      70-125.8603
      71-125.8869      72-125.2473      73-125.6304      74-124.5858      75-123.8883
      76-125.0730      77-126.2778      78-125.0728      79-125.0686      80-125.5542
      81-124.9829      82-125.1924      83-125.1575      84-123.4841      85-125.8095
      86-123.5449      87-125.9964      88-123.8279      89-124.5606      90-125.6191
      91-126.2277      92-124.6276      93-124.8011      94-125.5955      95-125.4245
      96-125.0565      97-125.4791      98-125.3752      99-125.4027     100-124.5835
     101-125.0143     102-125.1947     103-125.1900     104-124.9468     105-125.6622
     106-125.2323     107-125.0806     108-124.8934     109-125.2496
 
 
 
 E-fermi :   1.7691     XC(G=0):  -6.9114     alpha+bet : -6.3307

 Fermi energy:         1.7690857072

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -139.2483      1.00000
      2    -139.2300      1.00000
      3    -139.0117      1.00000
      4    -138.7906      1.00000
      5    -138.7546      1.00000
      6    -138.1975      1.00000
      7    -138.0834      1.00000
      8    -138.0014      1.00000
      9    -112.6352      1.00000
     10    -106.9019      1.00000
     11    -106.6665      1.00000
     12    -106.3434      1.00000
     13    -106.2791      1.00000
     14    -106.1574      1.00000
     15    -106.0132      1.00000
     16    -106.0075      1.00000
     17    -105.9516      1.00000
     18    -105.5469      1.00000
     19    -105.5460      1.00000
     20    -105.4320      1.00000
     21    -105.3254      1.00000
     22    -105.3189      1.00000
     23    -105.2923      1.00000
     24     -93.5010      1.00000
     25     -93.4771      1.00000
     26     -93.4698      1.00000
     27     -93.4584      1.00000
     28     -93.4232      1.00000
     29     -93.4051      1.00000
     30     -93.2558      1.00000
     31     -93.2396      1.00000
     32     -93.1917      1.00000
     33     -93.0452      1.00000
     34     -93.0122      1.00000
     35     -93.0067      1.00000
     36     -92.9806      1.00000
     37     -92.9665      1.00000
     38     -92.9220      1.00000
     39     -92.4692      1.00000
     40     -92.4031      1.00000
     41     -92.3593      1.00000
     42     -92.3531      1.00000
     43     -92.3064      1.00000
     44     -92.2726      1.00000
     45     -92.2364      1.00000
     46     -92.2123      1.00000
     47     -92.1625      1.00000
     48     -68.5691      1.00000
     49     -68.5364      1.00000
     50     -68.5099      1.00000
     51     -66.6433      1.00000
     52     -66.6306      1.00000
     53     -66.6184      1.00000
     54     -66.4122      1.00000
     55     -66.3931      1.00000
     56     -66.3796      1.00000
     57     -66.1003      1.00000
     58     -66.0772      1.00000
     59     -66.0395      1.00000
     60     -66.0364      1.00000
     61     -66.0027      1.00000
     62     -65.9818      1.00000
     63     -65.9107      1.00000
     64     -65.8867      1.00000
     65     -65.8628      1.00000
     66     -65.7816      1.00000
     67     -65.7701      1.00000
     68     -65.7418      1.00000
     69     -65.7352      1.00000
     70     -65.7155      1.00000
     71     -65.7108      1.00000
     72     -65.6977      1.00000
     73     -65.6818      1.00000
     74     -65.6445      1.00000
     75     -65.3215      1.00000
     76     -65.3138      1.00000
     77     -65.2892      1.00000
     78     -65.2880      1.00000
     79     -65.2185      1.00000
     80     -65.2146      1.00000
     81     -65.2128      1.00000
     82     -65.1666      1.00000
     83     -65.1016      1.00000
     84     -65.0988      1.00000
     85     -65.0841      1.00000
     86     -65.0774      1.00000
     87     -65.0733      1.00000
     88     -65.0614      1.00000
     89     -65.0231      1.00000
     90     -65.0006      1.00000
     91     -64.9765      1.00000
     92     -64.9582      1.00000
     93     -25.4966      1.00000
     94     -25.3773      1.00000
     95     -25.2832      1.00000
     96     -24.5998      1.00000
     97     -24.5940      1.00000
     98     -24.5483      1.00000
     99     -24.4097      1.00000
    100     -24.3657      1.00000
    101     -24.3362      1.00000
    102     -24.2044      1.00000
    103     -24.1701      1.00000
    104     -24.1330      1.00000
    105     -23.8364      1.00000
    106     -23.6844      1.00000
    107     -23.2700      1.00000
    108     -22.9356      1.00000
    109     -22.8964      1.00000
    110     -22.8362      1.00000
    111     -22.6967      1.00000
    112     -22.6893      1.00000
    113     -22.5847      1.00000
    114     -22.4995      1.00000
    115     -22.4639      1.00000
    116     -22.4415      1.00000
    117     -22.3830      1.00000
    118     -22.3391      1.00000
    119     -22.2644      1.00000
    120     -22.2592      1.00000
    121     -22.1869      1.00000
    122     -22.1495      1.00000
    123     -22.1437      1.00000
    124     -22.0870      1.00000
    125     -22.0653      1.00000
    126     -22.0479      1.00000
    127     -22.0316      1.00000
    128     -21.9905      1.00000
    129     -21.9515      1.00000
    130     -21.9369      1.00000
    131     -21.9185      1.00000
    132     -21.8654      1.00000
    133     -21.8377      1.00000
    134     -21.8241      1.00000
    135     -21.7922      1.00000
    136     -21.7201      1.00000
    137     -21.7174      1.00000
    138     -21.6811      1.00000
    139     -21.6139      1.00000
    140     -21.5872      1.00000
    141     -21.5274      1.00000
    142     -21.5151      1.00000
    143     -21.4442      1.00000
    144     -21.4345      1.00000
    145     -21.3761      1.00000
    146     -21.3214      1.00000
    147     -21.2473      1.00000
    148     -21.2255      1.00000
    149     -21.1350      1.00000
    150     -20.9459      1.00000
    151     -20.6917      1.00000
    152     -20.6599      1.00000
    153     -20.5685      1.00000
    154     -20.4877      1.00000
    155     -20.4670      1.00000
    156     -20.4383      1.00000
    157     -20.2270      1.00000
    158     -20.1994      1.00000
    159     -20.1223      1.00000
    160     -19.8768      1.00000
    161     -19.8123      1.00000
    162     -18.5656      1.00000
    163     -18.5389      1.00000
    164     -18.4751      1.00000
    165     -13.8839      1.00000
    166     -13.5555      1.00000
    167     -13.4196      1.00000
    168     -12.6667      1.00000
    169     -12.5235      1.00000
    170     -12.4157      1.00000
    171     -12.2499      1.00000
    172     -11.7378      1.00000
    173     -11.6295      1.00000
    174     -11.5639      1.00000
    175     -11.4729      1.00000
    176     -11.3409      1.00000
    177     -11.2183      1.00000
    178     -10.9211      1.00000
    179     -10.8305      1.00000
    180     -10.6082      1.00000
    181     -10.4993      1.00000
    182     -10.4243      1.00000
    183     -10.2184      1.00000
    184     -10.0954      1.00000
    185     -10.0410      1.00000
    186     -10.0234      1.00000
    187      -9.9480      1.00000
    188      -9.8752      1.00000
    189      -9.8179      1.00000
    190      -9.7408      1.00000
    191      -9.6999      1.00000
    192      -9.6458      1.00000
    193      -9.5698      1.00000
    194      -9.5115      1.00000
    195      -9.4549      1.00000
    196      -9.4136      1.00000
    197      -9.2895      1.00000
    198      -9.2665      1.00000
    199      -9.1701      1.00000
    200      -9.1549      1.00000
    201      -9.0617      1.00000
    202      -9.0269      1.00000
    203      -8.9875      1.00000
    204      -8.9608      1.00000
    205      -8.8413      1.00000
    206      -8.7842      1.00000
    207      -8.7115      1.00000
    208      -8.6662      1.00000
    209      -8.6206      1.00000
    210      -8.5986      1.00000
    211      -8.5926      1.00000
    212      -8.5469      1.00000
    213      -8.5247      1.00000
    214      -8.4983      1.00000
    215      -8.4232      1.00000
    216      -8.3170      1.00000
    217      -8.2467      1.00000
    218      -8.1793      1.00000
    219      -8.0118      1.00000
    220      -7.7904      1.00000
    221      -7.7412      1.00000
    222      -7.7077      1.00000
    223      -7.5674      1.00000
    224      -7.4774      1.00000
    225      -7.3922      1.00000
    226      -7.2990      1.00000
    227      -7.2556      1.00000
    228      -7.1629      1.00000
    229      -7.1452      1.00000
    230      -7.0334      1.00000
    231      -6.9259      1.00000
    232      -6.8763      1.00000
    233      -6.8603      1.00000
    234      -6.7599      1.00000
    235      -6.7421      1.00000
    236      -6.6615      1.00000
    237      -6.5729      1.00000
    238      -6.5693      1.00000
    239      -6.5461      1.00000
    240      -6.5298      1.00000
    241      -6.5032      1.00000
    242      -6.4413      1.00000
    243      -6.4160      1.00000
    244      -6.3932      1.00000
    245      -6.3800      1.00000
    246      -6.3554      1.00000
    247      -6.3368      1.00000
    248      -6.2981      1.00000
    249      -6.2745      1.00000
    250      -6.2557      1.00000
    251      -6.2540      1.00000
    252      -6.2158      1.00000
    253      -6.1925      1.00000
    254      -6.1494      1.00000
    255      -6.1405      1.00000
    256      -6.1022      1.00000
    257      -6.0686      1.00000
    258      -6.0122      1.00000
    259      -5.9901      1.00000
    260      -5.9546      1.00000
    261      -5.9369      1.00000
    262      -5.8837      1.00000
    263      -5.8138      1.00000
    264      -5.7429      1.00000
    265      -5.7206      1.00000
    266      -5.6874      1.00000
    267      -5.6821      1.00000
    268      -5.6749      1.00000
    269      -5.6316      1.00000
    270      -5.6069      1.00000
    271      -5.5342      1.00000
    272      -5.5127      1.00000
    273      -5.4737      1.00000
    274      -5.4434      1.00000
    275      -5.3361      1.00000
    276      -5.2966      1.00000
    277      -5.2603      1.00000
    278      -5.2329      1.00000
    279      -5.1846      1.00000
    280      -5.1589      1.00000
    281      -5.1445      1.00000
    282      -5.1224      1.00000
    283      -5.0768      1.00000
    284      -5.0688      1.00000
    285      -5.0446      1.00000
    286      -5.0222      1.00000
    287      -5.0021      1.00000
    288      -4.9498      1.00000
    289      -4.9430      1.00000
    290      -4.9313      1.00000
    291      -4.8830      1.00000
    292      -4.8765      1.00000
    293      -4.8496      1.00000
    294      -4.8160      1.00000
    295      -4.8022      1.00000
    296      -4.7787      1.00000
    297      -4.7621      1.00000
    298      -4.7153      1.00000
    299      -4.6868      1.00000
    300      -4.6311      1.00000
    301      -4.6137      1.00000
    302      -4.5869      1.00000
    303      -4.5665      1.00000
    304      -4.5546      1.00000
    305      -4.5323      1.00000
    306      -4.5210      1.00000
    307      -4.4766      1.00000
    308      -4.4679      1.00000
    309      -4.4481      1.00000
    310      -4.4331      1.00000
    311      -4.4104      1.00000
    312      -4.3986      1.00000
    313      -4.3660      1.00000
    314      -4.3332      1.00000
    315      -4.3104      1.00000
    316      -4.2436      1.00000
    317      -4.2273      1.00000
    318      -4.2221      1.00000
    319      -4.1597      1.00000
    320      -4.1299      1.00000
    321      -4.1230      1.00000
    322      -4.0800      1.00000
    323      -4.0675      1.00000
    324      -4.0579      1.00000
    325      -4.0238      1.00000
    326      -3.9952      1.00000
    327      -3.9771      1.00000
    328      -3.9586      1.00000
    329      -3.9440      1.00000
    330      -3.9246      1.00000
    331      -3.9145      1.00000
    332      -3.8942      1.00000
    333      -3.8691      1.00000
    334      -3.8558      1.00000
    335      -3.8273      1.00000
    336      -3.8048      1.00000
    337      -3.7758      1.00000
    338      -3.7359      1.00000
    339      -3.7297      1.00000
    340      -3.6590      1.00000
    341      -3.6425      1.00000
    342      -3.6329      1.00000
    343      -3.6158      1.00000
    344      -3.5984      1.00000
    345      -3.5672      1.00000
    346      -3.5382      1.00000
    347      -3.5065      1.00000
    348      -3.4928      1.00000
    349      -3.4516      1.00000
    350      -3.4381      1.00000
    351      -3.4112      1.00000
    352      -3.3911      1.00000
    353      -3.3261      1.00000
    354      -3.2940      1.00000
    355      -3.2836      1.00000
    356      -3.2425      1.00000
    357      -3.2180      1.00000
    358      -3.2105      1.00000
    359      -3.1454      1.00000
    360      -3.1239      1.00000
    361      -3.1142      1.00000
    362      -3.0861      1.00000
    363      -3.0406      1.00000
    364      -3.0303      1.00000
    365      -3.0186      1.00000
    366      -2.9760      1.00000
    367      -2.9503      1.00000
    368      -2.9370      1.00000
    369      -2.8729      1.00000
    370      -2.8295      1.00000
    371      -2.8046      1.00000
    372      -2.7355      1.00000
    373      -2.5566      1.00000
    374      -2.4723      1.00000
    375      -2.2764      1.00000
    376      -2.2125      1.00000
    377      -2.1565      1.00000
    378      -2.0475      1.00000
    379      -2.0169      1.00000
    380      -1.9655      1.00000
    381       0.8353      1.00000
    382       0.8744      1.00000
    383       0.8781      1.00000
    384       0.9215      1.00000
    385       1.0622      1.00000
    386       2.8072      0.00000
    387       3.7214      0.00000
    388       4.3636      0.00000
    389       4.4843      0.00000
    390       4.8903      0.00000
    391       4.9880      0.00000
    392       5.0382      0.00000
    393       5.0943      0.00000
    394       5.1632      0.00000
    395       5.4558      0.00000
    396       5.5316      0.00000
    397       5.6299      0.00000
    398       5.7244      0.00000
    399       5.7705      0.00000
    400       5.8293      0.00000
    401       5.9125      0.00000
    402       5.9168      0.00000
    403       5.9741      0.00000
    404       6.0139      0.00000
    405       6.0462      0.00000
    406       6.0848      0.00000
    407       6.2189      0.00000
    408       6.2837      0.00000
    409       6.4888      0.00000
    410       6.5205      0.00000
    411       6.5377      0.00000
    412       6.6011      0.00000
    413       6.6727      0.00000
    414       6.7108      0.00000
    415       6.7493      0.00000
    416       6.7859      0.00000
    417       6.8409      0.00000
    418       6.8661      0.00000
    419       6.8873      0.00000
    420       6.9084      0.00000
    421       6.9275      0.00000
    422       6.9839      0.00000
    423       7.0061      0.00000
    424       7.0292      0.00000
    425       7.0523      0.00000
    426       7.0984      0.00000
    427       7.1291      0.00000
    428       7.1443      0.00000
    429       7.1862      0.00000
    430       7.2043      0.00000
    431       7.2231      0.00000
    432       7.2468      0.00000
    433       7.3009      0.00000
    434       7.3081      0.00000
    435       7.3289      0.00000
    436       7.3568      0.00000
    437       7.3619      0.00000
    438       7.3975      0.00000
    439       7.4532      0.00000
    440       7.4676      0.00000
    441       7.4871      0.00000
    442       7.5017      0.00000
    443       7.5297      0.00000
    444       7.5847      0.00000
    445       7.5988      0.00000
    446       7.6123      0.00000
    447       7.6471      0.00000
    448       7.6536      0.00000
    449       7.7216      0.00000
    450       7.7426      0.00000
    451       7.7810      0.00000
    452       7.7895      0.00000
    453       7.8190      0.00000
    454       7.8364      0.00000
    455       7.8621      0.00000
    456       7.9256      0.00000
    457       7.9334      0.00000
    458       7.9568      0.00000
    459       7.9985      0.00000
    460       8.0181      0.00000
    461       8.0409      0.00000
    462       8.0634      0.00000
    463       8.0706      0.00000
    464       8.1003      0.00000
    465       8.1165      0.00000
    466       8.1751      0.00000
    467       8.2020      0.00000
    468       8.2232      0.00000
    469       8.2590      0.00000
    470       8.2926      0.00000
    471       8.3105      0.00000
    472       8.3430      0.00000
    473       8.3704      0.00000
    474       8.3899      0.00000
    475       8.4187      0.00000
    476       8.4372      0.00000
    477       8.4914      0.00000
    478       8.5144      0.00000
    479       8.5441      0.00000
    480       8.5905      0.00000
    481       8.6254      0.00000
    482       8.6377      0.00000
    483       8.6675      0.00000
    484       8.7052      0.00000
    485       8.7341      0.00000
    486       8.7465      0.00000
    487       8.7761      0.00000
    488       8.8392      0.00000
    489       8.8438      0.00000
    490       8.9214      0.00000
    491       8.9296      0.00000
    492       8.9897      0.00000
    493       9.0045      0.00000
    494       9.0254      0.00000
    495       9.0534      0.00000
    496       9.0962      0.00000
    497       9.1068      0.00000
    498       9.1223      0.00000
    499       9.1541      0.00000
    500       9.1818      0.00000
    501       9.1995      0.00000
    502       9.2692      0.00000
    503       9.2766      0.00000
    504       9.3243      0.00000
    505       9.3740      0.00000
    506       9.3795      0.00000
    507       9.3958      0.00000
    508       9.4643      0.00000
    509       9.4689      0.00000
    510       9.5275      0.00000
    511       9.5579      0.00000
    512       9.5953      0.00000
    513       9.6505      0.00000
    514       9.6704      0.00000
    515       9.6841      0.00000
    516       9.7408      0.00000
    517       9.7977      0.00000
    518       9.8198      0.00000
    519       9.8801      0.00000
    520       9.8970      0.00000
 Fermi energy:         1.7690857072

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -139.2483      1.00000
      2    -139.2299      1.00000
      3    -139.0116      1.00000
      4    -138.7916      1.00000
      5    -138.7545      1.00000
      6    -138.1976      1.00000
      7    -138.0834      1.00000
      8    -138.0017      1.00000
      9    -112.6741      1.00000
     10    -106.9019      1.00000
     11    -106.6665      1.00000
     12    -106.3434      1.00000
     13    -106.2791      1.00000
     14    -106.1577      1.00000
     15    -106.0133      1.00000
     16    -106.0076      1.00000
     17    -105.9517      1.00000
     18    -105.5469      1.00000
     19    -105.5460      1.00000
     20    -105.4320      1.00000
     21    -105.3254      1.00000
     22    -105.3189      1.00000
     23    -105.2923      1.00000
     24     -93.5011      1.00000
     25     -93.4771      1.00000
     26     -93.4700      1.00000
     27     -93.4585      1.00000
     28     -93.4233      1.00000
     29     -93.4052      1.00000
     30     -93.2558      1.00000
     31     -93.2397      1.00000
     32     -93.1917      1.00000
     33     -93.0453      1.00000
     34     -93.0126      1.00000
     35     -93.0067      1.00000
     36     -92.9806      1.00000
     37     -92.9662      1.00000
     38     -92.9220      1.00000
     39     -92.4692      1.00000
     40     -92.4031      1.00000
     41     -92.3593      1.00000
     42     -92.3531      1.00000
     43     -92.3065      1.00000
     44     -92.2725      1.00000
     45     -92.2364      1.00000
     46     -92.2122      1.00000
     47     -92.1626      1.00000
     48     -68.6191      1.00000
     49     -68.6033      1.00000
     50     -68.5575      1.00000
     51     -66.6433      1.00000
     52     -66.6306      1.00000
     53     -66.6184      1.00000
     54     -66.4122      1.00000
     55     -66.3931      1.00000
     56     -66.3796      1.00000
     57     -66.1003      1.00000
     58     -66.0772      1.00000
     59     -66.0396      1.00000
     60     -66.0364      1.00000
     61     -66.0028      1.00000
     62     -65.9819      1.00000
     63     -65.9112      1.00000
     64     -65.8872      1.00000
     65     -65.8634      1.00000
     66     -65.7816      1.00000
     67     -65.7702      1.00000
     68     -65.7419      1.00000
     69     -65.7352      1.00000
     70     -65.7157      1.00000
     71     -65.7108      1.00000
     72     -65.6977      1.00000
     73     -65.6819      1.00000
     74     -65.6447      1.00000
     75     -65.3215      1.00000
     76     -65.3138      1.00000
     77     -65.2892      1.00000
     78     -65.2880      1.00000
     79     -65.2185      1.00000
     80     -65.2147      1.00000
     81     -65.2128      1.00000
     82     -65.1667      1.00000
     83     -65.1016      1.00000
     84     -65.0988      1.00000
     85     -65.0841      1.00000
     86     -65.0774      1.00000
     87     -65.0733      1.00000
     88     -65.0614      1.00000
     89     -65.0231      1.00000
     90     -65.0006      1.00000
     91     -64.9765      1.00000
     92     -64.9582      1.00000
     93     -25.4967      1.00000
     94     -25.3773      1.00000
     95     -25.2836      1.00000
     96     -24.6024      1.00000
     97     -24.5957      1.00000
     98     -24.5490      1.00000
     99     -24.4101      1.00000
    100     -24.3660      1.00000
    101     -24.3366      1.00000
    102     -24.2048      1.00000
    103     -24.1701      1.00000
    104     -24.1335      1.00000
    105     -23.8368      1.00000
    106     -23.6849      1.00000
    107     -23.2708      1.00000
    108     -22.9370      1.00000
    109     -22.8975      1.00000
    110     -22.8371      1.00000
    111     -22.6976      1.00000
    112     -22.6900      1.00000
    113     -22.5849      1.00000
    114     -22.5018      1.00000
    115     -22.4643      1.00000
    116     -22.4434      1.00000
    117     -22.3834      1.00000
    118     -22.3394      1.00000
    119     -22.2697      1.00000
    120     -22.2595      1.00000
    121     -22.1876      1.00000
    122     -22.1499      1.00000
    123     -22.1441      1.00000
    124     -22.0871      1.00000
    125     -22.0654      1.00000
    126     -22.0484      1.00000
    127     -22.0325      1.00000
    128     -21.9933      1.00000
    129     -21.9543      1.00000
    130     -21.9382      1.00000
    131     -21.9237      1.00000
    132     -21.8663      1.00000
    133     -21.8421      1.00000
    134     -21.8250      1.00000
    135     -21.7930      1.00000
    136     -21.7203      1.00000
    137     -21.7176      1.00000
    138     -21.6812      1.00000
    139     -21.6164      1.00000
    140     -21.5873      1.00000
    141     -21.5275      1.00000
    142     -21.5152      1.00000
    143     -21.4465      1.00000
    144     -21.4362      1.00000
    145     -21.3772      1.00000
    146     -21.3220      1.00000
    147     -21.2474      1.00000
    148     -21.2279      1.00000
    149     -21.1358      1.00000
    150     -20.9847      1.00000
    151     -20.7013      1.00000
    152     -20.6615      1.00000
    153     -20.5693      1.00000
    154     -20.5069      1.00000
    155     -20.4671      1.00000
    156     -20.4385      1.00000
    157     -20.2276      1.00000
    158     -20.1997      1.00000
    159     -20.1223      1.00000
    160     -19.8774      1.00000
    161     -19.8126      1.00000
    162     -18.5655      1.00000
    163     -18.5389      1.00000
    164     -18.4751      1.00000
    165     -13.8843      1.00000
    166     -13.5564      1.00000
    167     -13.4198      1.00000
    168     -12.6673      1.00000
    169     -12.5248      1.00000
    170     -12.4167      1.00000
    171     -12.2509      1.00000
    172     -11.7386      1.00000
    173     -11.6318      1.00000
    174     -11.5647      1.00000
    175     -11.4732      1.00000
    176     -11.3421      1.00000
    177     -11.2192      1.00000
    178     -10.9224      1.00000
    179     -10.8314      1.00000
    180     -10.6091      1.00000
    181     -10.5011      1.00000
    182     -10.4248      1.00000
    183     -10.2202      1.00000
    184     -10.0971      1.00000
    185     -10.0415      1.00000
    186     -10.0242      1.00000
    187      -9.9485      1.00000
    188      -9.8756      1.00000
    189      -9.8184      1.00000
    190      -9.7414      1.00000
    191      -9.7007      1.00000
    192      -9.6467      1.00000
    193      -9.5718      1.00000
    194      -9.5124      1.00000
    195      -9.4559      1.00000
    196      -9.4151      1.00000
    197      -9.2900      1.00000
    198      -9.2687      1.00000
    199      -9.1705      1.00000
    200      -9.1557      1.00000
    201      -9.0623      1.00000
    202      -9.0274      1.00000
    203      -8.9882      1.00000
    204      -8.9617      1.00000
    205      -8.8426      1.00000
    206      -8.7847      1.00000
    207      -8.7124      1.00000
    208      -8.6683      1.00000
    209      -8.6223      1.00000
    210      -8.5994      1.00000
    211      -8.5933      1.00000
    212      -8.5475      1.00000
    213      -8.5265      1.00000
    214      -8.4997      1.00000
    215      -8.4242      1.00000
    216      -8.3183      1.00000
    217      -8.2473      1.00000
    218      -8.1801      1.00000
    219      -8.0136      1.00000
    220      -7.7912      1.00000
    221      -7.7434      1.00000
    222      -7.7088      1.00000
    223      -7.5732      1.00000
    224      -7.4820      1.00000
    225      -7.3923      1.00000
    226      -7.2999      1.00000
    227      -7.2565      1.00000
    228      -7.1759      1.00000
    229      -7.1550      1.00000
    230      -7.0372      1.00000
    231      -6.9271      1.00000
    232      -6.8776      1.00000
    233      -6.8615      1.00000
    234      -6.7621      1.00000
    235      -6.7444      1.00000
    236      -6.6629      1.00000
    237      -6.5737      1.00000
    238      -6.5700      1.00000
    239      -6.5472      1.00000
    240      -6.5309      1.00000
    241      -6.5044      1.00000
    242      -6.4422      1.00000
    243      -6.4165      1.00000
    244      -6.3954      1.00000
    245      -6.3816      1.00000
    246      -6.3572      1.00000
    247      -6.3373      1.00000
    248      -6.2991      1.00000
    249      -6.2752      1.00000
    250      -6.2581      1.00000
    251      -6.2547      1.00000
    252      -6.2165      1.00000
    253      -6.1934      1.00000
    254      -6.1516      1.00000
    255      -6.1423      1.00000
    256      -6.1034      1.00000
    257      -6.0719      1.00000
    258      -6.0151      1.00000
    259      -5.9921      1.00000
    260      -5.9559      1.00000
    261      -5.9420      1.00000
    262      -5.8846      1.00000
    263      -5.8164      1.00000
    264      -5.7441      1.00000
    265      -5.7239      1.00000
    266      -5.7063      1.00000
    267      -5.6853      1.00000
    268      -5.6765      1.00000
    269      -5.6501      1.00000
    270      -5.6088      1.00000
    271      -5.5354      1.00000
    272      -5.5132      1.00000
    273      -5.4762      1.00000
    274      -5.4448      1.00000
    275      -5.3388      1.00000
    276      -5.2970      1.00000
    277      -5.2632      1.00000
    278      -5.2336      1.00000
    279      -5.1873      1.00000
    280      -5.1610      1.00000
    281      -5.1459      1.00000
    282      -5.1267      1.00000
    283      -5.0795      1.00000
    284      -5.0709      1.00000
    285      -5.0528      1.00000
    286      -5.0240      1.00000
    287      -5.0080      1.00000
    288      -4.9515      1.00000
    289      -4.9460      1.00000
    290      -4.9332      1.00000
    291      -4.8875      1.00000
    292      -4.8798      1.00000
    293      -4.8508      1.00000
    294      -4.8200      1.00000
    295      -4.8053      1.00000
    296      -4.7811      1.00000
    297      -4.7654      1.00000
    298      -4.7161      1.00000
    299      -4.6945      1.00000
    300      -4.6462      1.00000
    301      -4.6270      1.00000
    302      -4.6072      1.00000
    303      -4.5721      1.00000
    304      -4.5584      1.00000
    305      -4.5330      1.00000
    306      -4.5215      1.00000
    307      -4.4771      1.00000
    308      -4.4703      1.00000
    309      -4.4492      1.00000
    310      -4.4338      1.00000
    311      -4.4135      1.00000
    312      -4.3992      1.00000
    313      -4.3669      1.00000
    314      -4.3339      1.00000
    315      -4.3126      1.00000
    316      -4.2459      1.00000
    317      -4.2284      1.00000
    318      -4.2267      1.00000
    319      -4.1631      1.00000
    320      -4.1358      1.00000
    321      -4.1253      1.00000
    322      -4.0836      1.00000
    323      -4.0689      1.00000
    324      -4.0596      1.00000
    325      -4.0271      1.00000
    326      -3.9961      1.00000
    327      -3.9778      1.00000
    328      -3.9612      1.00000
    329      -3.9470      1.00000
    330      -3.9255      1.00000
    331      -3.9160      1.00000
    332      -3.8960      1.00000
    333      -3.8706      1.00000
    334      -3.8586      1.00000
    335      -3.8285      1.00000
    336      -3.8056      1.00000
    337      -3.7792      1.00000
    338      -3.7374      1.00000
    339      -3.7305      1.00000
    340      -3.6598      1.00000
    341      -3.6477      1.00000
    342      -3.6338      1.00000
    343      -3.6163      1.00000
    344      -3.6002      1.00000
    345      -3.5718      1.00000
    346      -3.5394      1.00000
    347      -3.5131      1.00000
    348      -3.4942      1.00000
    349      -3.4557      1.00000
    350      -3.4392      1.00000
    351      -3.4129      1.00000
    352      -3.3936      1.00000
    353      -3.3282      1.00000
    354      -3.2965      1.00000
    355      -3.2842      1.00000
    356      -3.2457      1.00000
    357      -3.2193      1.00000
    358      -3.2121      1.00000
    359      -3.1482      1.00000
    360      -3.1280      1.00000
    361      -3.1176      1.00000
    362      -3.0890      1.00000
    363      -3.0417      1.00000
    364      -3.0320      1.00000
    365      -3.0199      1.00000
    366      -2.9767      1.00000
    367      -2.9527      1.00000
    368      -2.9392      1.00000
    369      -2.8770      1.00000
    370      -2.8302      1.00000
    371      -2.8060      1.00000
    372      -2.7365      1.00000
    373      -2.5577      1.00000
    374      -2.4729      1.00000
    375      -2.2766      1.00000
    376      -2.2125      1.00000
    377      -2.1567      1.00000
    378      -2.0476      1.00000
    379      -2.0169      1.00000
    380      -1.9656      1.00000
    381       0.6590      1.00000
    382       0.6821      1.00000
    383       0.7052      1.00000
    384       0.7320      1.00000
    385       0.7454      1.00000
    386       1.4913      1.00000
    387       3.6239      0.00000
    388       4.3397      0.00000
    389       4.4514      0.00000
    390       4.7335      0.00000
    391       4.9056      0.00000
    392       5.0090      0.00000
    393       5.0403      0.00000
    394       5.0940      0.00000
    395       5.4161      0.00000
    396       5.4582      0.00000
    397       5.4778      0.00000
    398       5.5600      0.00000
    399       5.7421      0.00000
    400       5.7722      0.00000
    401       5.8945      0.00000
    402       5.9069      0.00000
    403       5.9605      0.00000
    404       6.0102      0.00000
    405       6.0406      0.00000
    406       6.0749      0.00000
    407       6.2074      0.00000
    408       6.2356      0.00000
    409       6.4086      0.00000
    410       6.4261      0.00000
    411       6.4959      0.00000
    412       6.5677      0.00000
    413       6.5997      0.00000
    414       6.6641      0.00000
    415       6.7239      0.00000
    416       6.7797      0.00000
    417       6.8170      0.00000
    418       6.8566      0.00000
    419       6.8593      0.00000
    420       6.8954      0.00000
    421       6.9127      0.00000
    422       6.9700      0.00000
    423       6.9837      0.00000
    424       7.0168      0.00000
    425       7.0369      0.00000
    426       7.0828      0.00000
    427       7.1133      0.00000
    428       7.1350      0.00000
    429       7.1674      0.00000
    430       7.1922      0.00000
    431       7.2047      0.00000
    432       7.2299      0.00000
    433       7.2771      0.00000
    434       7.2909      0.00000
    435       7.3208      0.00000
    436       7.3389      0.00000
    437       7.3538      0.00000
    438       7.3870      0.00000
    439       7.4365      0.00000
    440       7.4626      0.00000
    441       7.4652      0.00000
    442       7.4943      0.00000
    443       7.5154      0.00000
    444       7.5506      0.00000
    445       7.5840      0.00000
    446       7.6065      0.00000
    447       7.6319      0.00000
    448       7.6422      0.00000
    449       7.7092      0.00000
    450       7.7244      0.00000
    451       7.7699      0.00000
    452       7.7711      0.00000
    453       7.8118      0.00000
    454       7.8237      0.00000
    455       7.8573      0.00000
    456       7.8838      0.00000
    457       7.9273      0.00000
    458       7.9398      0.00000
    459       7.9869      0.00000
    460       7.9892      0.00000
    461       8.0204      0.00000
    462       8.0374      0.00000
    463       8.0572      0.00000
    464       8.0885      0.00000
    465       8.0913      0.00000
    466       8.1642      0.00000
    467       8.1949      0.00000
    468       8.2125      0.00000
    469       8.2443      0.00000
    470       8.2758      0.00000
    471       8.2929      0.00000
    472       8.3189      0.00000
    473       8.3436      0.00000
    474       8.3782      0.00000
    475       8.3995      0.00000
    476       8.4312      0.00000
    477       8.4786      0.00000
    478       8.5059      0.00000
    479       8.5276      0.00000
    480       8.5837      0.00000
    481       8.6030      0.00000
    482       8.6301      0.00000
    483       8.6508      0.00000
    484       8.6790      0.00000
    485       8.7240      0.00000
    486       8.7362      0.00000
    487       8.7630      0.00000
    488       8.8300      0.00000
    489       8.8349      0.00000
    490       8.9054      0.00000
    491       8.9188      0.00000
    492       8.9699      0.00000
    493       8.9922      0.00000
    494       9.0088      0.00000
    495       9.0409      0.00000
    496       9.0800      0.00000
    497       9.0901      0.00000
    498       9.1141      0.00000
    499       9.1439      0.00000
    500       9.1752      0.00000
    501       9.1931      0.00000
    502       9.2571      0.00000
    503       9.2726      0.00000
    504       9.3074      0.00000
    505       9.3606      0.00000
    506       9.3720      0.00000
    507       9.3799      0.00000
    508       9.4594      0.00000
    509       9.4630      0.00000
    510       9.5205      0.00000
    511       9.5447      0.00000
    512       9.5884      0.00000
    513       9.6449      0.00000
    514       9.6648      0.00000
    515       9.6708      0.00000
    516       9.7207      0.00000
    517       9.7943      0.00000
    518       9.8034      0.00000
    519       9.8742      0.00000
    520       9.8912      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
-79.974  15.776 -16.166  -0.006   0.017   0.029  -0.005   0.015
 15.776   3.761  -6.487   0.001  -0.002  -0.004   0.000  -0.002
-16.166  -6.487  15.923   0.003   0.015  -0.018   0.002   0.011
 -0.006   0.001   0.003 -72.337   0.002   0.007 -63.092   0.004
  0.017  -0.002   0.015   0.002 -72.327   0.009   0.004 -63.078
  0.029  -0.004  -0.018   0.007   0.009 -72.332   0.004   0.000
 -0.005   0.000   0.002 -63.092   0.004   0.004 -55.077   0.005
  0.015  -0.002   0.011   0.004 -63.078   0.000   0.005 -55.060
  0.024  -0.003  -0.011   0.004   0.000 -63.078   0.002  -0.005
 -0.001   0.002  -0.007   9.148  -0.018   0.026   5.512  -0.020
  0.011   0.000  -0.004  -0.018   9.090   0.079  -0.020   5.449
  0.008  -0.006   0.026   0.026   0.079   9.044   0.028   0.085
  0.007  -0.013   0.015   0.040  -0.002  -0.003   0.037  -0.002
  0.003   0.010  -0.012   0.003  -0.004  -0.002   0.001  -0.004
  0.005   0.002  -0.004   0.006   0.003  -0.024   0.006   0.001
  0.005  -0.041   0.047  -0.002   0.029   0.015  -0.002   0.027
  0.005   0.028  -0.032   0.011   0.006   0.032   0.011   0.006
 -0.025   0.006   0.026  -0.024   0.001   0.003  -0.021   0.001
  0.012  -0.004  -0.018  -0.004   0.003   0.001  -0.003   0.003
 -0.001  -0.001  -0.001  -0.003  -0.004   0.015  -0.003  -0.004
 -0.064   0.019   0.079   0.001  -0.020  -0.010   0.001  -0.017
  0.037  -0.012  -0.052  -0.005  -0.003  -0.022  -0.004  -0.002
  0.041   0.016  -0.009  -0.010  -0.001   0.002  -0.013  -0.001
 -0.027  -0.013   0.007   0.013   0.002  -0.001   0.012   0.002
 -0.003  -0.002   0.002  -0.002   0.014   0.004  -0.003   0.014
  0.119   0.051  -0.029  -0.001  -0.011   0.016  -0.001  -0.013
 -0.077  -0.036   0.019  -0.003   0.002  -0.009  -0.005   0.001
  0.002   0.001  -0.002   0.015   0.004  -0.011   0.012   0.003
 -0.001  -0.001  -0.001  -0.016  -0.009   0.011  -0.012  -0.007
  0.001   0.000  -0.002   0.005   0.007  -0.000   0.005   0.006
 -0.002  -0.001  -0.001  -0.005  -0.003   0.019  -0.004  -0.002
 -0.002  -0.001  -0.000  -0.000  -0.025   0.004  -0.000  -0.019
  0.003   0.002   0.001  -0.001   0.022  -0.029  -0.001   0.017
 -0.002  -0.001   0.000   0.004  -0.005   0.022   0.003  -0.004
 -0.005  -0.002  -0.002  -0.020  -0.011   0.018  -0.025  -0.011
  0.003  -0.000   0.001   0.018   0.017  -0.024   0.025   0.019
 -0.003  -0.001  -0.001  -0.010  -0.013   0.004  -0.011  -0.014
  0.004   0.000   0.002   0.008   0.008  -0.030   0.010   0.007
  0.004   0.000   0.001   0.004   0.036  -0.017   0.003   0.044
 -0.007  -0.000  -0.002  -0.003  -0.042   0.052  -0.001  -0.046
  0.004   0.001   0.001   0.001   0.014  -0.039  -0.002   0.013
 pseudopotential strength for first ion, spin component:           2
-80.015  15.796 -16.151  -0.008   0.010   0.041  -0.007   0.009
 15.796   3.735  -6.568   0.002   0.002  -0.011   0.002   0.002
-16.151  -6.568  15.472  -0.003  -0.003   0.017  -0.002   0.000
 -0.008   0.002  -0.003 -72.407   0.014  -0.004 -63.142   0.012
  0.010   0.002  -0.003   0.014 -72.348  -0.018   0.012 -63.093
  0.041  -0.011   0.017  -0.004  -0.018 -72.338  -0.003  -0.015
 -0.007   0.002  -0.002 -63.142   0.012  -0.003 -55.116   0.010
  0.009   0.002   0.000   0.012 -63.093  -0.015   0.010 -55.075
  0.037  -0.011   0.007  -0.003  -0.015 -63.083  -0.002  -0.012
 -0.008  -0.001   0.004   9.103   0.007  -0.003   5.455   0.005
 -0.011  -0.009   0.028   0.007   9.137  -0.010   0.005   5.482
  0.049   0.008  -0.044  -0.003  -0.010   9.138  -0.001  -0.004
 -0.004   0.001  -0.013   0.041  -0.001  -0.006   0.035  -0.001
  0.016  -0.003   0.011   0.003  -0.006  -0.001   0.003  -0.005
  0.015  -0.004   0.006   0.005   0.005  -0.023   0.005   0.005
 -0.022   0.004  -0.038  -0.001   0.038   0.005  -0.001   0.031
  0.039  -0.007   0.031   0.008   0.001   0.037   0.008   0.002
 -0.001  -0.004   0.019  -0.031  -0.002   0.010  -0.030  -0.001
 -0.011   0.004  -0.013  -0.002   0.007  -0.002   0.000   0.006
 -0.015   0.003   0.001  -0.002  -0.004   0.016  -0.003  -0.002
  0.004  -0.012   0.051  -0.002  -0.039   0.009  -0.001  -0.035
 -0.024   0.011  -0.037  -0.002   0.005  -0.037  -0.003   0.003
  0.004   0.008  -0.005   0.024   0.005  -0.012   0.020   0.005
  0.007  -0.006   0.005  -0.004  -0.009   0.005  -0.004  -0.008
  0.014  -0.000   0.002   0.000  -0.002  -0.012  -0.000  -0.002
  0.007   0.025  -0.016   0.005   0.042  -0.025   0.005   0.038
  0.013  -0.017   0.014  -0.003  -0.011   0.038  -0.004  -0.011
  0.003   0.000  -0.009   0.004  -0.001   0.001   0.003  -0.001
 -0.002  -0.000   0.008  -0.003   0.001  -0.000  -0.002   0.001
  0.001   0.000  -0.004   0.001   0.000   0.001   0.001   0.000
 -0.003  -0.000   0.010  -0.001   0.001   0.001  -0.001   0.001
 -0.003  -0.000   0.009   0.001  -0.002  -0.002   0.001  -0.000
  0.005   0.000  -0.017  -0.002   0.001   0.001  -0.002  -0.000
 -0.003  -0.000   0.009   0.002   0.001   0.001   0.001   0.001
 -0.005  -0.005   0.001  -0.021   0.006  -0.005  -0.019   0.005
  0.003   0.004  -0.000   0.013  -0.006   0.003   0.013  -0.004
 -0.003  -0.002   0.001  -0.010  -0.005  -0.004  -0.008  -0.004
  0.004   0.005  -0.001   0.004  -0.013  -0.000   0.004  -0.010
  0.005   0.005  -0.001  -0.004   0.006   0.011  -0.004   0.008
 -0.008  -0.008   0.001   0.013  -0.001  -0.008   0.011  -0.003
  0.005   0.005  -0.000  -0.007  -0.009  -0.007  -0.007  -0.007
 total augmentation occupancy for first ion, spin component:           1
  2.002   0.007   0.005  -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
  0.007   1.062  -0.001   0.011   0.053  -0.138  -0.011  -0.057   0.147   0.001   0.002  -0.005   0.059  -0.048  -0.006   0.187
  0.005  -0.001   0.000  -0.000  -0.001   0.001   0.000   0.001  -0.001  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.011  -0.000   2.006   0.042  -0.070  -0.027  -0.045   0.075   0.002   0.001  -0.002   0.040  -0.003   0.020  -0.022
 -0.000   0.053  -0.001   0.042   2.127  -0.187  -0.045  -0.155   0.199   0.001   0.005  -0.005  -0.020   0.016  -0.007  -0.042
  0.001  -0.138   0.001  -0.070  -0.187   2.289   0.075   0.199  -0.328  -0.002  -0.005   0.009   0.033  -0.019  -0.026   0.098
  0.000  -0.011   0.000  -0.027  -0.045   0.075   0.054   0.047  -0.080  -0.001  -0.001   0.002  -0.044   0.004  -0.022   0.023
  0.000  -0.057   0.001  -0.045  -0.155   0.199   0.047   0.190  -0.211  -0.001  -0.005   0.005   0.022  -0.017   0.007   0.045
 -0.001   0.147  -0.001   0.075   0.199  -0.328  -0.080  -0.211   0.375   0.002   0.005  -0.010  -0.036   0.020   0.029  -0.107
 -0.000   0.001  -0.000   0.002   0.001  -0.002  -0.001  -0.001   0.002   0.000   0.000  -0.000   0.002  -0.001   0.001  -0.001
 -0.000   0.002  -0.000   0.001   0.005  -0.005  -0.001  -0.005   0.005   0.000   0.000  -0.000  -0.001   0.000  -0.001  -0.001
  0.000  -0.005   0.000  -0.002  -0.005   0.009   0.002   0.005  -0.010  -0.000  -0.000   0.000   0.001  -0.001  -0.001   0.003
  0.000   0.059  -0.000   0.040  -0.020   0.033  -0.044   0.022  -0.036   0.002  -0.001   0.001   1.995   0.004  -0.001  -0.014
 -0.000  -0.048   0.000  -0.003   0.016  -0.019   0.004  -0.017   0.020  -0.001   0.000  -0.001   0.004   2.001   0.003   0.010
  0.000  -0.006   0.000   0.020  -0.007  -0.026  -0.022   0.007   0.029   0.001  -0.001  -0.001  -0.001   0.003   2.003   0.001
  0.000   0.187  -0.000  -0.022  -0.042   0.098   0.023   0.045  -0.107  -0.001  -0.001   0.003  -0.014   0.010   0.001   1.964
 -0.000  -0.132   0.000   0.046   0.041  -0.031  -0.051  -0.045   0.034   0.002   0.001  -0.000   0.007  -0.008  -0.006   0.029
  0.000  -0.004  -0.000   0.004   0.005  -0.009  -0.005  -0.005   0.009   0.000   0.000  -0.000  -0.006   0.000   0.001   0.000
 -0.000   0.001   0.000  -0.002  -0.005   0.005   0.002   0.005  -0.005  -0.000  -0.000   0.000   0.000  -0.008  -0.002   0.000
  0.000  -0.002   0.000   0.000  -0.001  -0.001  -0.000   0.001   0.001   0.000  -0.000  -0.000   0.001  -0.002  -0.008   0.001
  0.001  -0.008  -0.000   0.005   0.018  -0.022  -0.005  -0.019   0.024   0.000   0.000  -0.001   0.000   0.000   0.001  -0.009
 -0.000   0.005   0.000  -0.003  -0.009   0.016   0.003   0.010  -0.018  -0.000  -0.000   0.000   0.001   0.001   0.002   0.000
  0.000  -0.000  -0.000   0.001   0.001  -0.001  -0.001  -0.001   0.001   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000  -0.000  -0.001   0.001   0.000   0.001  -0.001  -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  -0.001   0.000
  0.000  -0.001  -0.000   0.001   0.003  -0.003  -0.001  -0.003   0.003   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.001
 -0.000   0.001   0.000  -0.000  -0.001   0.003   0.000   0.001  -0.002  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000
 -0.001  -0.001   0.000  -0.004  -0.003   0.006   0.002   0.003  -0.005  -0.000  -0.000   0.000  -0.005  -0.001   0.001   0.000
  0.000  -0.000  -0.000   0.005   0.005  -0.005  -0.002  -0.004   0.004   0.000   0.000  -0.000   0.000  -0.004   0.000  -0.001
 -0.000  -0.001   0.000  -0.001  -0.002   0.000   0.000   0.001  -0.001  -0.000  -0.000   0.000   0.003   0.001   0.001   0.000
  0.001   0.000  -0.000   0.002   0.004  -0.008  -0.001  -0.004   0.006   0.000   0.000  -0.000  -0.001  -0.000   0.001   0.003
  0.001   0.000  -0.000   0.001   0.008  -0.004  -0.001  -0.005   0.004   0.000   0.000  -0.000  -0.001   0.001  -0.004  -0.001
 -0.001  -0.000   0.000  -0.002  -0.009   0.013   0.002   0.007  -0.010  -0.000  -0.000   0.000  -0.000  -0.001   0.000  -0.002
  0.001   0.001  -0.000  -0.001   0.003  -0.007  -0.000  -0.003   0.005   0.000   0.000  -0.000  -0.002  -0.001  -0.002  -0.001
 -0.000   0.000   0.000  -0.001  -0.000   0.001   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   0.001   0.001  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.001   0.000  -0.000
 -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000  -0.000   0.000   0.001  -0.001  -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   0.002  -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  -0.001   0.002   0.000   0.000  -0.001  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.001
  0.000  -0.000  -0.000  -0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -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   0.001
 -0.000  -0.790   0.001  -0.053  -0.149   0.301   0.058   0.163  -0.328  -0.002  -0.005   0.009   0.059  -0.049  -0.019   0.187
  0.000   0.001  -0.000   0.000   0.000  -0.001  -0.000  -0.000   0.001   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.001
 -0.000  -0.053   0.000  -0.008  -0.010   0.019   0.007   0.012  -0.022  -0.000  -0.000   0.000   0.049  -0.023   0.002   0.008
 -0.000  -0.149   0.000  -0.010  -0.033   0.052   0.012   0.039  -0.063  -0.000  -0.001   0.001   0.009  -0.016  -0.020   0.078
  0.000   0.301  -0.001   0.019   0.052  -0.104  -0.022  -0.063   0.120   0.000   0.001  -0.003  -0.024   0.010  -0.018  -0.064
  0.000   0.058  -0.000   0.007   0.012  -0.022  -0.005  -0.015   0.026   0.000   0.000  -0.001  -0.053   0.025  -0.002  -0.009
  0.000   0.163  -0.000   0.012   0.039  -0.063  -0.015  -0.046   0.075   0.000   0.001  -0.002  -0.010   0.017   0.022  -0.085
 -0.000  -0.328   0.001  -0.022  -0.063   0.120   0.026   0.075  -0.138  -0.001  -0.002   0.004   0.026  -0.011   0.019   0.070
 -0.000  -0.002   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.001  -0.000  -0.000   0.000   0.002  -0.001   0.000   0.000
 -0.000  -0.005   0.000  -0.000  -0.001   0.001   0.000   0.001  -0.002  -0.000  -0.000   0.000   0.000  -0.001  -0.001   0.003
  0.000   0.009  -0.000   0.000   0.001  -0.003  -0.001  -0.002   0.004   0.000   0.000  -0.000  -0.001   0.000  -0.001  -0.002
  0.000   0.059  -0.000   0.049   0.009  -0.024  -0.053  -0.010   0.026   0.002   0.000  -0.001   0.002   0.003   0.001  -0.011
 -0.000  -0.049   0.000  -0.023  -0.016   0.010   0.025   0.017  -0.011  -0.001  -0.001   0.000   0.003   0.002  -0.001   0.010
 -0.000  -0.019   0.000   0.002  -0.020  -0.018  -0.002   0.022   0.019   0.000  -0.001  -0.001   0.001  -0.001   0.004   0.004
  0.001   0.187  -0.001   0.008   0.078  -0.064  -0.009  -0.085   0.070   0.000   0.003  -0.002  -0.011   0.010   0.004  -0.030
 -0.000  -0.135   0.001  -0.003  -0.022   0.071   0.003   0.024  -0.077  -0.000  -0.001   0.003   0.008  -0.007  -0.002   0.027
  0.000  -0.004   0.000  -0.001  -0.001   0.001   0.001   0.001  -0.001  -0.000  -0.000   0.000  -0.009   0.002  -0.001   0.001
 -0.000   0.003  -0.000   0.000   0.001  -0.001  -0.000  -0.001   0.001   0.000   0.000  -0.000   0.002  -0.007  -0.000  -0.000
 -0.000   0.002  -0.000   0.000   0.001  -0.000  -0.000  -0.001   0.001   0.000   0.000  -0.000  -0.001  -0.000  -0.009   0.001
  0.001  -0.011   0.000  -0.001  -0.003   0.004   0.001   0.002  -0.003  -0.000  -0.000   0.000   0.001  -0.000   0.001  -0.007
 -0.000   0.008  -0.000   0.000   0.001  -0.003  -0.000  -0.001   0.003   0.000   0.000  -0.000  -0.001   0.002   0.002  -0.001
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.001   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  -0.001  -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
 -0.001  -0.001   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   0.001
  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  -0.001
  0.000   0.002  -0.000  -0.003   0.001   0.000  -0.000  -0.001   0.001  -0.000   0.000  -0.000  -0.004   0.000  -0.000  -0.001
 -0.000  -0.002   0.000   0.003   0.000   0.000   0.000   0.001  -0.001  -0.000  -0.000   0.000   0.002  -0.004  -0.000   0.001
  0.000   0.001  -0.000  -0.001  -0.001  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.001   0.002   0.001  -0.000
 -0.000  -0.003   0.000   0.000  -0.001  -0.001   0.000   0.001  -0.001  -0.000  -0.000   0.000   0.000  -0.001   0.002   0.003
 -0.000  -0.003   0.000  -0.001   0.003   0.002   0.000   0.001  -0.001  -0.000  -0.000   0.000   0.000  -0.000  -0.004   0.003
  0.001   0.004  -0.000   0.001  -0.001   0.001  -0.000  -0.001   0.002   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.005
 -0.000  -0.002   0.000  -0.001  -0.000  -0.002   0.000   0.001  -0.001  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.001
  0.000   0.000  -0.000  -0.001   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.001   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   0.001   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


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


    FORLOC:  cpu time      0.0077: real time      0.0077
    FORNL :  cpu time      0.2514: real time      0.2520
    STRESS:  cpu time      2.7820: real time      2.7885
    FORCOR:  cpu time      0.4594: real time      0.4605
    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  1030.44610  1030.44610  1030.44610
  Ewald    -857.07112   -49.60633 -7376.24652 -1122.13922 -1697.85744 -3167.55847
  Hartree 22044.50092 22874.20856 16584.82519 -1042.65956 -1601.25021 -2931.00928
  E(xc)   -4579.27955 -4579.81791 -4579.60324     0.52008     0.05842     0.26191
  Local  -36615.27741-38245.93330-24623.66002  2153.34224  3299.79032  6094.71371
  n-local   430.22236   435.09627   420.23105    -3.89623    -0.45629    -2.59493
  augment  3756.93082  3755.66299  3755.02289     2.67963    -0.20918     1.18163
  Kinetic 14789.60054 14779.82540 14788.74296    12.14991    -0.02008     4.89462
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.07267    -0.11823    -0.24158    -0.00316     0.05554    -0.11081
  in kB       0.05241    -0.08527    -0.17424    -0.00228     0.04006    -0.07992
  external pressure =       -0.07 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2221.40
      direct lattice vectors                 reciprocal lattice vectors
    13.883722709  0.035923667  0.095961445     0.071924688  0.041419667 -0.000733388
    -6.912017021 12.002482844 -0.007948717    -0.000213024  0.083193204 -0.000323522
     0.105767055  0.052037454 13.311699520    -0.000518618 -0.000248910  0.075126982

  length of vectors
    13.884100813 13.850474248 13.312221403     0.083001732  0.083194106  0.075129184


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.104E+04 0.256E+03 -.244E+03   0.105E+04 -.257E+03 0.242E+03   -.717E+01 0.107E+01 0.235E+01
   -.276E+01 -.122E+03 -.342E+03   0.134E+02 0.123E+03 0.341E+03   -.106E+02 -.808E+00 0.742E+00
   -.123E+03 -.319E+03 -.173E+03   0.128E+03 0.327E+03 0.176E+03   -.463E+01 -.771E+01 -.223E+01
   0.321E+01 -.146E+03 -.380E+03   -.103E+02 0.139E+03 0.381E+03   0.714E+01 0.615E+01 -.963E+00
   -.334E+03 0.152E+02 -.256E+03   0.323E+03 -.153E+02 0.253E+03   0.112E+02 0.106E+00 0.275E+01
   0.245E+03 0.571E+01 0.306E+03   -.254E+03 -.533E+01 -.308E+03   0.931E+01 -.372E+00 0.244E+01
   0.209E+03 -.978E+02 0.321E+03   -.217E+03 0.983E+02 -.321E+03   0.858E+01 -.500E+00 0.841E+00
   0.281E+03 0.164E+03 0.410E+03   -.276E+03 -.154E+03 -.407E+03   -.552E+01 -.974E+01 -.338E+01
   0.449E+02 0.251E+03 0.303E+03   -.408E+02 -.241E+03 -.302E+03   -.401E+01 -.991E+01 -.990E+00
   -.119E+03 -.196E+03 -.186E+03   0.113E+03 0.205E+03 0.188E+03   0.578E+01 -.880E+01 -.176E+01
   0.309E+03 0.558E+02 -.243E+03   -.306E+03 -.564E+02 0.246E+03   -.324E+01 0.615E+00 -.312E+01
   -.106E+03 -.346E+03 0.227E+03   0.110E+03 0.342E+03 -.232E+03   -.388E+01 0.392E+01 0.454E+01
   0.241E+03 0.146E+02 -.108E+03   -.240E+03 -.204E+02 0.110E+03   -.102E+01 0.584E+01 -.220E+01
   0.807E+02 -.181E+03 0.165E+03   -.923E+02 0.181E+03 -.169E+03   0.116E+02 -.798E+00 0.394E+01
   -.161E+03 -.243E+03 0.241E+03   0.170E+03 0.239E+03 -.247E+03   -.955E+01 0.422E+01 0.649E+01
   0.172E+03 -.110E+03 0.263E+03   -.182E+03 0.114E+03 -.268E+03   0.976E+01 -.446E+01 0.522E+01
   0.173E+03 -.399E+02 0.280E+03   -.173E+03 0.445E+02 -.282E+03   -.102E+00 -.458E+01 0.177E+01
   0.176E+03 -.728E+02 -.130E+03   -.180E+03 0.676E+02 0.134E+03   0.410E+01 0.520E+01 -.399E+01
   -.127E+03 0.223E+03 -.200E+03   0.126E+03 -.220E+03 0.200E+03   0.737E+00 -.364E+01 0.365E+00
   -.150E+02 -.194E+03 -.279E+03   0.171E+02 0.204E+03 0.284E+03   -.204E+01 -.100E+02 -.559E+01
   0.108E+03 0.197E+03 0.148E+03   -.107E+03 -.198E+03 -.148E+03   -.131E+01 0.607E+00 0.319E+00
   -.450E+02 0.878E+02 -.382E+02   0.433E+02 -.862E+02 0.377E+02   0.173E+01 -.163E+01 0.511E+00
   -.218E+02 -.226E+03 -.205E+03   0.219E+02 0.237E+03 0.211E+03   -.130E+00 -.108E+02 -.551E+01
   0.161E+02 0.122E+03 0.105E+03   -.170E+02 -.116E+03 -.102E+03   0.929E+00 -.653E+01 -.340E+01
   -.101E+03 0.816E+01 -.927E+02   0.989E+02 -.483E+01 0.896E+02   0.181E+01 -.348E+01 0.333E+01
   -.851E+01 -.276E+02 0.356E+02   0.718E+01 0.289E+02 -.342E+02   0.139E+01 -.130E+01 -.150E+01
   -.308E+01 0.136E+03 0.962E+02   -.166E+00 -.135E+03 -.948E+02   0.341E+01 -.139E+01 -.145E+01
   -.363E+02 0.768E+02 0.809E+02   0.380E+02 -.714E+02 -.783E+02   -.186E+01 -.566E+01 -.277E+01
   -.979E+02 -.557E+01 -.118E+03   0.928E+02 0.864E+01 0.115E+03   0.524E+01 -.323E+01 0.327E+01
   -.122E+03 0.543E+02 -.826E+02   0.117E+03 -.503E+02 0.788E+02   0.566E+01 -.414E+01 0.397E+01
   0.117E+03 0.127E+01 0.783E+02   -.117E+03 -.162E+01 -.779E+02   0.585E-01 0.354E+00 -.540E+00
   -.151E+03 -.230E+02 0.683E+02   0.151E+03 0.198E+02 -.660E+02   -.681E-01 0.338E+01 -.246E+01
   0.112E+03 0.106E+03 -.103E+03   -.113E+03 -.107E+03 0.101E+03   0.517E+00 0.205E+01 0.237E+01
   0.534E+02 -.641E+02 -.111E+03   -.541E+02 0.650E+02 0.112E+03   0.628E+00 -.949E+00 -.353E+00
   0.359E+02 0.823E+02 -.718E+02   -.323E+02 -.815E+02 0.707E+02   -.378E+01 -.737E+00 0.122E+01
   -.139E+03 -.629E+02 0.101E+03   0.139E+03 0.572E+02 -.978E+02   -.714E-01 0.599E+01 -.292E+01
   0.107E+03 0.110E+03 0.181E+02   -.104E+03 -.112E+03 -.198E+02   -.300E+01 0.178E+01 0.184E+01
   -.120E+03 0.120E+03 -.310E+03   0.136E+03 -.103E+03 0.336E+03   -.165E+02 -.170E+02 -.266E+02
   0.120E+02 0.218E+03 -.383E+03   -.381E+01 -.213E+03 0.414E+03   -.825E+01 -.490E+01 -.308E+02
   0.162E+03 -.218E+03 -.342E+03   -.173E+03 0.231E+03 0.355E+03   0.107E+02 -.138E+02 -.127E+02
   -.116E+03 0.706E+01 0.326E+03   0.113E+03 0.202E+02 -.351E+03   0.338E+01 -.274E+02 0.242E+02
   0.218E+03 -.253E+03 0.378E+03   -.227E+03 0.273E+03 -.393E+03   0.878E+01 -.198E+02 0.147E+02
   0.596E+02 -.242E+03 -.266E+03   -.724E+02 0.259E+03 0.278E+03   0.128E+02 -.170E+02 -.117E+02
   -.164E+03 -.196E+02 0.284E+03   0.161E+03 0.460E+02 -.307E+03   0.359E+01 -.265E+02 0.236E+02
   -.869E+02 -.187E+03 -.210E+03   0.635E+02 0.203E+03 0.223E+03   0.235E+02 -.161E+02 -.134E+02
   0.152E+03 -.109E+03 0.159E+03   -.176E+03 0.100E+03 -.167E+03   0.250E+02 0.926E+01 0.816E+01
   0.125E+03 -.194E+03 0.336E+03   -.133E+03 0.213E+03 -.349E+03   0.733E+01 -.183E+02 0.135E+02
   -.358E+02 0.129E+03 -.223E+03   0.451E+02 -.118E+03 0.253E+03   -.936E+01 -.103E+02 -.300E+02
   -.138E+03 0.339E+02 0.311E+03   0.138E+03 -.123E+02 -.336E+03   -.518E+00 -.217E+02 0.254E+02
   0.490E+02 0.100E+03 -.322E+03   -.697E+02 -.850E+02 0.347E+03   0.208E+02 -.154E+02 -.247E+02
   -.159E+03 0.116E+03 0.341E+03   0.146E+03 -.119E+03 -.371E+03   0.127E+02 0.261E+01 0.298E+02
   0.243E+02 0.101E+03 -.302E+03   -.438E+02 -.845E+02 0.328E+03   0.195E+02 -.170E+02 -.268E+02
   0.141E+03 0.180E+03 0.292E+03   -.122E+03 -.185E+03 -.319E+03   -.190E+02 0.482E+01 0.269E+02
   0.176E+03 0.423E+02 -.282E+03   -.175E+03 -.644E+02 0.301E+03   -.762E+00 0.221E+02 -.189E+02
   -.187E+03 0.605E+02 0.348E+03   0.173E+03 -.625E+02 -.378E+03   0.135E+02 0.195E+01 0.303E+02
   -.208E+03 -.407E+03 0.763E+02   0.217E+03 0.427E+03 -.814E+02   -.971E+01 -.204E+02 0.513E+01
   0.530E+02 -.324E+03 0.201E+02   -.392E+02 0.343E+03 -.431E+02   -.138E+02 -.189E+02 0.231E+02
   0.374E+03 0.324E+02 -.106E+03   -.401E+03 -.125E+02 0.108E+03   0.274E+02 -.199E+02 -.190E+01
   -.178E+03 0.290E+03 0.332E+02   0.198E+03 -.323E+03 -.370E+02   -.200E+02 0.331E+02 0.386E+01
   -.120E+03 -.503E+03 0.779E+02   0.122E+03 0.528E+03 -.825E+02   -.215E+01 -.248E+02 0.466E+01
   0.449E+03 -.109E+03 -.438E+02   -.471E+03 0.121E+03 0.507E+02   0.226E+02 -.128E+02 -.690E+01
   -.202E+03 0.199E+03 -.153E+02   0.222E+03 -.230E+03 0.122E+02   -.204E+02 0.316E+02 0.311E+01
   0.445E+03 -.162E+03 -.880E+01   -.469E+03 0.172E+03 0.125E+02   0.240E+02 -.109E+02 -.371E+01
   -.186E+03 0.346E+03 -.433E+02   0.185E+03 -.380E+03 0.374E+02   0.849E+00 0.346E+02 0.592E+01
   0.214E+03 -.390E+03 0.228E+02   -.224E+03 0.409E+03 -.234E+02   0.105E+02 -.193E+02 0.597E+00
   -.223E+03 0.363E+02 -.292E+03   0.244E+03 -.434E+02 0.301E+03   -.211E+02 0.708E+01 -.888E+01
   0.272E+03 -.243E+03 -.617E+01   -.270E+03 0.275E+03 0.175E+02   -.175E+01 -.314E+02 -.114E+02
   0.190E+03 -.382E+03 -.416E+02   -.202E+03 0.402E+03 0.426E+02   0.116E+02 -.194E+02 -.107E+01
   -.320E+03 -.899E+02 -.875E+02   0.351E+03 0.978E+02 0.107E+03   -.320E+02 -.793E+01 -.195E+02
   -.415E+03 0.723E+02 -.192E+03   0.443E+03 -.584E+02 0.202E+03   -.288E+02 -.140E+02 -.960E+01
   0.210E+03 0.375E+03 0.281E+03   -.238E+03 -.393E+03 -.290E+03   0.282E+02 0.180E+02 0.954E+01
   0.203E+03 0.305E+03 0.990E+02   -.236E+03 -.317E+03 -.103E+03   0.327E+02 0.118E+02 0.383E+01
   0.806E+02 0.386E+03 0.155E+03   -.106E+03 -.407E+03 -.160E+03   0.252E+02 0.214E+02 0.470E+01
   -.464E+02 -.859E+02 -.363E+03   0.246E+02 0.891E+02 0.389E+03   0.219E+02 -.318E+01 -.267E+02
   -.115E+03 -.960E+02 -.515E+03   0.126E+03 0.996E+02 0.541E+03   -.111E+02 -.358E+01 -.264E+02
   0.208E+03 0.617E+02 -.357E+03   -.207E+03 -.848E+02 0.384E+03   -.109E+01 0.231E+02 -.272E+02
   0.204E+03 0.259E+03 0.319E+03   -.191E+03 -.278E+03 -.339E+03   -.131E+02 0.189E+02 0.195E+02
   -.174E+03 -.157E+03 0.315E+03   0.195E+03 0.145E+03 -.341E+03   -.211E+02 0.113E+02 0.262E+02
   0.218E+03 0.124E+03 -.168E+03   -.219E+03 -.148E+03 0.195E+03   0.121E+01 0.249E+02 -.271E+02
   0.521E+02 0.136E+03 0.267E+03   -.303E+02 -.146E+03 -.285E+03   -.219E+02 0.104E+02 0.187E+02
   0.120E+03 0.107E+02 -.320E+03   -.117E+03 -.323E+02 0.346E+03   -.248E+01 0.217E+02 -.263E+02
   -.582E+02 0.978E+02 0.219E+03   0.529E+02 -.750E+02 -.241E+03   0.529E+01 -.228E+02 0.225E+02
   -.145E+03 -.139E+03 0.345E+03   0.165E+03 0.125E+03 -.373E+03   -.210E+02 0.140E+02 0.284E+02
   -.146E+03 -.107E+03 -.449E+03   0.154E+03 0.105E+03 0.474E+03   -.895E+01 0.202E+01 -.248E+02
   0.152E+03 0.275E+03 0.305E+03   -.141E+03 -.292E+03 -.324E+03   -.109E+02 0.177E+02 0.195E+02
   0.133E+03 0.698E+02 0.510E+03   -.137E+03 -.789E+02 -.536E+03   0.424E+01 0.910E+01 0.258E+02
   -.206E+03 -.137E+03 -.381E+03   0.212E+03 0.118E+03 0.404E+03   -.628E+01 0.190E+02 -.229E+02
   0.127E+03 0.364E+02 0.496E+03   -.131E+03 -.436E+02 -.522E+03   0.499E+01 0.724E+01 0.263E+02
   0.608E+02 -.831E+02 0.351E+03   -.749E+02 0.680E+02 -.379E+03   0.141E+02 0.151E+02 0.278E+02
   -.976E+02 0.132E+03 -.264E+03   0.117E+03 -.117E+03 0.280E+03   -.196E+02 -.152E+02 -.162E+02
   -.328E+03 -.113E+02 -.304E+03   0.338E+03 -.795E+01 0.327E+03   -.103E+02 0.193E+02 -.230E+02
   0.419E+02 -.392E+02 0.500E+02   -.367E+02 0.305E+02 -.264E+02   -.526E+01 0.870E+01 -.237E+02
   0.192E+02 0.137E+02 0.875E+01   -.136E+02 -.226E+02 -.119E+02   -.563E+01 0.894E+01 0.317E+01
   0.200E+03 0.229E+03 0.461E+02   -.211E+03 -.239E+03 -.201E+02   0.114E+02 0.990E+01 -.261E+02
   -.247E+03 -.122E+03 -.682E+02   0.257E+03 0.126E+03 0.415E+02   -.982E+01 -.438E+01 0.268E+02
   0.169E+03 0.208E+03 0.104E+03   -.177E+03 -.213E+03 -.788E+02   0.840E+01 0.421E+01 -.257E+02
   0.142E+03 0.165E+03 0.586E+02   -.154E+03 -.174E+03 -.345E+02   0.121E+02 0.932E+01 -.242E+02
   -.259E+03 -.168E+01 0.173E+02   0.280E+03 0.444E+01 0.272E+01   -.217E+02 -.275E+01 -.200E+02
   -.248E+03 -.561E+02 -.319E+02   0.255E+03 0.605E+02 0.329E+01   -.700E+01 -.448E+01 0.287E+02
   -.286E+01 -.421E+02 0.331E+02   0.815E+01 0.322E+02 -.321E+02   -.530E+01 0.993E+01 -.970E+00
   0.146E+03 0.582E+02 -.643E+02   -.138E+03 -.591E+02 0.379E+02   -.780E+01 0.919E+00 0.265E+02
   -.281E+02 0.171E+03 0.387E+02   0.392E+02 -.183E+03 -.379E+02   -.112E+02 0.121E+02 -.793E+00
   0.190E+03 0.501E+02 0.522E-01   -.188E+03 -.511E+02 -.252E+02   -.281E+01 0.103E+01 0.252E+02
   0.104E+03 0.112E+02 -.555E+02   -.102E+03 -.117E+02 0.307E+02   -.234E+01 0.461E+00 0.249E+02
   -.144E+03 0.265E+03 -.662E+02   0.153E+03 -.288E+03 0.451E+02   -.875E+01 0.231E+02 0.212E+02
   -.230E+03 0.298E+03 0.119E+02   0.241E+03 -.315E+03 -.120E+02   -.114E+02 0.164E+02 0.116E+00
   -.138E+03 -.118E+03 0.320E+02   0.136E+03 0.114E+03 -.528E+01   0.143E+01 0.435E+01 -.268E+02
   -.358E+02 -.134E+03 -.143E+03   0.361E+02 0.140E+03 0.121E+03   -.317E+00 -.559E+01 0.214E+02
   -.128E+03 -.129E+03 0.733E+02   0.126E+03 0.125E+03 -.447E+02   0.108E+01 0.407E+01 -.287E+02
 -----------------------------------------------------------------------------------------------
   -.719E+01 0.210E+02 -.894E+00   -.341E-12 0.169E-11 -.102E-11   0.723E+01 -.210E+02 0.676E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.20344      3.76112      9.71490        -0.001566      0.028670      0.260088
     -1.49597     10.50399     10.46995        -0.000087     -0.010379      0.017309
      5.39022      6.65912      6.02606         0.014344     -0.005527      0.005519
      1.75358      5.46933     10.34331         0.016302     -0.000870      0.015041
      8.55353      1.56782      6.11844        -0.030636     -0.007046     -0.008815
     -1.41611     10.72886      7.30589         0.001836      0.004483     -0.012257
      5.38503      6.61074      2.84864        -0.004393     -0.008248      0.020617
      1.52502      5.53160      7.20233        -0.011567      0.013045     -0.015230
      8.52136      1.40692      3.00966         0.015257      0.015468     -0.012108
     -1.45187      2.69015      1.57837         0.001338      0.016392     -0.002632
     -1.40573      5.41788     10.47823         0.000159     -0.004356      0.006606
      3.03198      8.23969      7.15361        -0.002841      0.015818     -0.087882
      5.41073      1.56140      6.24234         0.027627      0.047322     -0.018715
     10.88493      0.19433     11.78776        -0.038747      0.021639      0.027852
     10.01765      4.17458      2.80667        -0.023131     -0.012933     -0.025486
     -2.94369      8.12679      7.14330         0.008608      0.010792     -0.004302
      4.05832      3.92438      2.75751         0.029944      0.018503     -0.011679
      5.29064      9.39770      1.67011        -0.003836     -0.002745     -0.016802
     -3.67666     11.92284      1.52630        -0.012111     -0.011242      0.008876
      1.49895     10.80558     10.65364         0.009127      0.014041      0.005541
      8.52688      9.29850     11.84682        -0.020208     -0.032278      0.008328
      1.72631      2.75356     11.71090        -0.001908     -0.007238      0.007200
      8.42334      6.72408      6.23323        -0.015468     -0.005264      0.006342
     -1.50585      5.36176      7.27209        -0.000897      0.018845     -0.000934
      8.46790      9.31725      1.63443         0.006356      0.016165      0.008323
     -3.75847     12.00379     11.69837         0.002233      0.006394     -0.024863
      5.48566      1.21147      3.01493         0.003963     -0.010276     -0.033080
      5.40176      9.43863     11.77643        -0.008621      0.001988     -0.008005
      3.15790      8.16692     10.39189        -0.005217     -0.016779      0.019988
     10.11408      4.13508      6.06478         0.011580     -0.004514     -0.014413
     -1.28952      2.65006     11.67060        -0.005120     -0.011080     -0.034353
      1.58103     10.90557      7.39200         0.002110     -0.006247     -0.014536
     -3.02736      7.96061     10.38845         0.006258      0.009321     -0.005099
      1.58515      2.56260      1.63698        -0.029716      0.014551      0.006245
     10.85753      0.11793      1.73082         0.004885     -0.000554      0.016265
      8.37855      6.72196      2.96503         0.026927     -0.007945     -0.005907
      3.79609      4.11811      5.98855         0.019372     -0.030463      0.005316
     11.66596      1.25599      2.32290        -0.003879      0.004588     -0.004590
     -2.24706      9.14819     11.04368        -0.005820     -0.003568      0.021555
      0.24902      5.80756     10.72986         0.015890     -0.031669      0.052333
     -1.96501      6.66784      6.70102         0.009453     -0.042043     -0.009767
      1.82428      7.02857      6.80044         0.005519     -0.003390     -0.028107
      7.08150      2.02366      6.46383        -0.043204     -0.010854      0.006793
      4.92322     10.76597     11.25225         0.000810      0.006475     -0.004996
      7.02794      9.67996      1.92705        -0.008245      0.004986      0.019460
     -4.81462     10.90639     11.54929        -0.007583     -0.013559     -0.007209
      8.85839      2.88824      2.58254         0.005447      0.013560     -0.023619
      4.56075      5.30745      6.58887        -0.001500      0.005637      0.011963
      5.04367      2.51938      2.36787        -0.028060      0.042349      0.007181
      2.27409      9.21096     11.01321        -0.002195      0.003039      0.027819
      0.17713     10.81355      6.76245        -0.008317     -0.012036      0.001398
      9.26152      5.18883      6.70647        -0.013072      0.019804      0.017827
      0.11900      2.59494     11.06140         0.018910      0.015895     -0.045822
      2.17006      1.19246      2.01593         0.000055     -0.007717     -0.006810
      6.98947      6.67686      2.31765         0.002350     -0.000707     -0.012310
     11.52381      4.07175      2.08361        -0.007248      0.003885     -0.002825
     -2.56253     11.71666     10.76731         0.003498      0.007458     -0.001282
     -1.92392      3.99578     11.31794        -0.043483      0.009456      0.009052
     -2.28643      4.17165      6.55981        -0.000010      0.012096     -0.006802
      4.49885      7.93044      6.35286         0.020054     -0.009562     -0.006128
      4.88740      0.16750      7.07388        -0.012589      0.028889     -0.012128
      4.61053      8.27049     11.03202        -0.005274     -0.004754      0.006277
      4.74513      8.00785      2.46736         0.004097     -0.025427      0.001491
      4.73422      0.03212      2.40465        -0.016892     -0.021138      0.000230
     -4.52776      7.98864      6.62178        -0.020964     -0.007536     -0.005235
      2.43228      4.18845     11.03595         0.008001     -0.044475     -0.021370
      2.43064      3.67345      2.23731         0.039891      0.030792      0.010785
      9.30355      0.08569     11.25773         0.023383     -0.008406      0.001726
      8.95222      8.16677      2.60704        -0.010416      0.008527     -0.008928
      9.06804      0.30416      7.03723         0.022343     -0.020814      0.010683
      2.29502      4.37347      6.31715        -0.007352     -0.015812     -0.003399
     -4.49601      8.14023     10.75885         0.013124     -0.004130      0.008719
      9.37176      0.26658      2.18907         0.000837      0.007770     -0.024990
      0.18257      2.66244      2.19760         0.035716     -0.010010     -0.027177
     -0.12863     10.69700     11.21357         0.013214      0.004070      0.017945
     -2.49104      6.68214     10.99936         0.007851      0.005840      0.016634
     -0.04139      5.08547      6.88674         0.027547      0.012685     -0.033837
      2.46548      9.85613      6.75696         0.006891     -0.001196     -0.005463
      4.25269      2.83386      6.63906         0.010521      0.003744      0.008268
      6.84868      9.17919     11.41683         0.008908     -0.001379     -0.016638
      4.43680     10.78701      2.26350         0.009910     -0.023618     -0.010789
      2.60224      1.32442     11.24300        -0.008695     -0.025684     -0.018823
      9.27543      5.70989      2.31721        -0.001898      0.002911     -0.020994
      6.79802      6.62372      6.74015        -0.012260      0.004802     -0.008847
      6.97811      0.97859      2.66256        -0.019962      0.005004     -0.014409
     -2.09025      9.50288      6.57541         0.012386     -0.001068     -0.002580
      2.71373      6.75451     10.79319        -0.003984      0.000498      0.028846
      4.73706      5.35443      2.13514        -0.001101      0.006401     -0.001024
     11.75837      1.56654     11.16699         0.015881      0.012649      0.001765
     -4.47179     10.40931      1.86186        -0.008877     -0.002095     -0.006503
      9.67047      2.72645      6.51099        -0.007359     -0.020597      0.008789
     -1.18748      2.47791     13.17392        -0.015882     -0.005964      0.003104
     -1.33117     10.40698      8.89225         0.016646     -0.024175     -0.014271
     -1.71045      5.17832      8.74995         0.024200      0.019760      0.014001
      3.31396      8.27939      8.90370        -0.007278     -0.009345     -0.000761
      5.29224      1.24428      4.51046         0.018350      0.006345     -0.022806
      5.15109      9.25992     13.25571         0.001516      0.009392     -0.030732
     -3.24343     12.04697     13.12980        -0.009066      0.014421      0.022579
     10.21854      4.24431      4.58022        -0.002611     -0.000188      0.016618
      5.50875      6.40678      4.43564         0.001474     -0.001598      0.020858
     -2.82048      7.99370      8.90256         0.008899     -0.007120     -0.011459
      1.87140      5.25924      8.74058        -0.048873      0.032471     -0.010919
      3.94735      4.03841      4.49623        -0.004204      0.003231      0.007675
     10.90180      0.11494      0.22203         0.016482     -0.005794      0.012387
      8.63464      8.79915      0.21517         0.003629     -0.001055      0.023611
      8.78014      1.14266      4.58471        -0.007712      0.009476      0.009340
      1.51625     10.77421      8.88360         0.000110      0.002643     -0.005504
      1.59889      2.71643      0.12164        -0.002897     -0.024433     -0.011391
      8.36315      6.62401      4.45243        -0.017191     -0.006083     -0.004829
 -----------------------------------------------------------------------------------
    total drift:                                0.035695      0.007567     -0.217883


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1006.20198598 eV

  energy  without entropy=    -1006.20198598  energy(sigma->0) =    -1006.20198598
 
 d Force = 0.5077749E-02[ 0.218E-02, 0.798E-02]  d Energy = 0.5552663E-02-0.475E-03
 d Force = 0.8707533E+01[ 0.868E+01, 0.873E+01]  d Ewald  = 0.1042420E+02-0.172E+01


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


    POTLOK:  cpu time      2.2755: real time      2.2809


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


 stress matrix after NEB project (eV)
      0.07267     -0.00320     -0.11081
     -0.00316     -0.11823      0.05794
     -0.10982      0.05554     -0.24158
  FORCES: max atom, RMS     0.261668    0.038132
  FORCE total and by dimension    0.398112    0.260088
  Stress total and by dimension    0.329271    0.241579
 Conjugate gradient step on ions:
 trial-energy change:   -0.005553  1 .order   -0.005157   -0.008087   -0.002227
  (g-gl).g = 0.202E-01      g.g   = 0.253E-01  gl.gl    = 0.150E-01
 g(Force)  = 0.252E-01   g(Stress)= 0.129E-03 ortho     = 0.347E-02
 gamma     =   1.34096
 trial     =   0.27014
 opt step  =   0.33827  (harmonic =   0.37281) maximal distance =0.01207300
 next E    = -1006.202273   (d E  =  -0.00584)


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


    WAVPRE:  cpu time      0.0192: real time      0.0195
    FEWALD:  cpu time      0.0018: real time      0.0018
    GENKIN:  cpu time      0.0020: real time      0.0020

 real space projection operators:
  total allocation   :      43082.48 KBytes
  max/ min on nodes  :       1520.53        918.47

    ORTHCH:  cpu time      0.1544: real time      0.1548
    POTLOK:  cpu time      2.2091: real time      2.2143
    EDDIAG:  cpu time      0.4783: real time      0.4794
     LOOP+:  cpu time    375.2846: real time    376.2974


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




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


    TRIAL :  cpu time      2.5819: real time      2.5880
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.5893: real time      2.5954

 eigenvalue-minimisations  :  2990
 total energy-change (2. order) : 0.2472323E-03  (-0.2978584E-01)
 number of electron     771.0000091 magnetization      -0.9999999
 augmentation part      164.2027737 magnetization       0.0032091

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.48268706
  Ewald energy   TEWEN  =     -8285.19882097
  -Hartree energ DENC   =    -61501.94754418
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.34643392
  PAW double counting   =     84675.37847292   -92108.89981537
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.63999364
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20173866 eV

  energy without entropy =    -1006.20173866  energy(sigma->0) =    -1006.20173866


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




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


    TRIAL :  cpu time      3.0102: real time      3.0174
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.0113: real time      3.0187

 eigenvalue-minimisations  :  3600
 total energy-change (2. order) :-0.7286725E-03  (-0.7286714E-03)
 number of electron     771.0000091 magnetization      -0.9999999
 augmentation part      164.2027737 magnetization       0.0032091

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.48268706
  Ewald energy   TEWEN  =     -8285.19882097
  -Hartree energ DENC   =    -61501.94754418
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.34643392
  PAW double counting   =     84675.37847292   -92108.89981537
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.64072232
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20246733 eV

  energy without entropy =    -1006.20246733  energy(sigma->0) =    -1006.20246733


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




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


    TRIAL :  cpu time      3.1363: real time      3.1438
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.1374: real time      3.1452

 eigenvalue-minimisations  :  3930
 total energy-change (2. order) :-0.3786433E-04  (-0.3786548E-04)
 number of electron     771.0000091 magnetization      -0.9999999
 augmentation part      164.2027737 magnetization       0.0032091

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.48268706
  Ewald energy   TEWEN  =     -8285.19882097
  -Hartree energ DENC   =    -61501.94754418
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.34643392
  PAW double counting   =     84675.37847292   -92108.89981537
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.64076018
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20250520 eV

  energy without entropy =    -1006.20250520  energy(sigma->0) =    -1006.20250520


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




--------------------------------------- Iteration      7(   4)  ---------------------------------------


    TRIAL :  cpu time      3.0882: real time      3.0954
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.0892: real time      3.0969

 eigenvalue-minimisations  :  3780
 total energy-change (2. order) :-0.3249050E-05  (-0.3248370E-05)
 number of electron     771.0000091 magnetization      -0.9999999
 augmentation part      164.2027737 magnetization       0.0032091

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.48268706
  Ewald energy   TEWEN  =     -8285.19882097
  -Hartree energ DENC   =    -61501.94754418
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.34643392
  PAW double counting   =     84675.37847292   -92108.89981537
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.64076343
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20250845 eV

  energy without entropy =    -1006.20250845  energy(sigma->0) =    -1006.20250845


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




--------------------------------------- Iteration      7(   5)  ---------------------------------------


    TRIAL :  cpu time      3.0775: real time      3.0848
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1526: real time      0.1529
    --------------------------------------------
      LOOP:  cpu time      3.2314: real time      3.2391

 eigenvalue-minimisations  :  3270
 total energy-change (2. order) :-0.3227469E-06  (-0.3237043E-06)
 number of electron     771.0000093 magnetization      -0.9999999
 augmentation part      164.2020948 magnetization       0.0027900

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.48268706
  Ewald energy   TEWEN  =     -8285.19882097
  -Hartree energ DENC   =    -61501.94754418
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.34643392
  PAW double counting   =     84675.37847292   -92108.89981537
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.64076375
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20250877 eV

  energy without entropy =    -1006.20250877  energy(sigma->0) =    -1006.20250877


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




--------------------------------------- Iteration      7(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4244: real time      0.4254
    SETDIJ:  cpu time      1.7360: real time      1.7401
    TRIAL :  cpu time      1.6996: real time      1.7039
    CORREC:  cpu time      3.1007: real time      3.1083
    CHARGE:  cpu time      0.1382: real time      0.1385
    --------------------------------------------
      LOOP:  cpu time      7.0997: real time      7.1174

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9168821E-04  (-0.1190171E-04)
 number of electron     771.0000093 magnetization      -0.9999999
 augmentation part      164.2029426 magnetization       0.0027489

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.48268706
  Ewald energy   TEWEN  =     -8285.19882097
  -Hartree energ DENC   =    -61499.89298798
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.25549042
  PAW double counting   =     84677.44086601   -92110.97358500
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.59290824
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20241708 eV

  energy without entropy =    -1006.20241708  energy(sigma->0) =    -1006.20241708


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




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


    POTLOK:  cpu time      0.4473: real time      0.4484
    SETDIJ:  cpu time      1.7566: real time      1.7607
    TRIAL :  cpu time      1.7522: real time      1.7566
    CORREC:  cpu time     12.2571: real time     12.2870
    CHARGE:  cpu time      0.1370: real time      0.1373
    --------------------------------------------
      LOOP:  cpu time     16.3515: real time     16.3913

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9279174E-05  (-0.4352129E-04)
 number of electron     771.0000093 magnetization      -0.9999999
 augmentation part      164.2057898 magnetization       0.0020071

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.48268706
  Ewald energy   TEWEN  =     -8285.19882097
  -Hartree energ DENC   =    -61500.08821428
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.26378401
  PAW double counting   =     84677.57112243   -92111.17915587
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.33067035
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20242636 eV

  energy without entropy =    -1006.20242636  energy(sigma->0) =    -1006.20242636


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




--------------------------------------- Iteration      7(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4198: real time      0.4208
    SETDIJ:  cpu time      1.7904: real time      1.7946
    TRIAL :  cpu time      1.8251: real time      1.8297
    CORREC:  cpu time      3.1308: real time      3.1384
    CHARGE:  cpu time      0.1614: real time      0.1618
    --------------------------------------------
      LOOP:  cpu time      7.3286: real time      7.3466

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5473052E-04  (-0.1318592E-03)
 number of electron     771.0000093 magnetization      -0.9999999
 augmentation part      164.2057884 magnetization       0.0024670

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.48268706
  Ewald energy   TEWEN  =     -8285.19882097
  -Hartree energ DENC   =    -61502.11122235
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.37534347
  PAW double counting   =     84675.14850258   -92108.66021811
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.51548491
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20237163 eV

  energy without entropy =    -1006.20237163  energy(sigma->0) =    -1006.20237163


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




--------------------------------------- Iteration      7(   9)  ---------------------------------------


    POTLOK:  cpu time      0.5003: real time      0.5042
    SETDIJ:  cpu time      1.8064: real time      1.8107
    TRIAL :  cpu time      1.7486: real time      1.7529
    CORREC:  cpu time      3.1422: real time      3.1499
    CHARGE:  cpu time      0.1440: real time      0.1443
    --------------------------------------------
      LOOP:  cpu time      7.3428: real time      7.3634

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1299735E-03  (-0.4223294E-04)
 number of electron     771.0000093 magnetization      -0.9999999
 augmentation part      164.2064831 magnetization       0.0028440

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.48268706
  Ewald energy   TEWEN  =     -8285.19882097
  -Hartree energ DENC   =    -61501.89010299
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.36392252
  PAW double counting   =     84675.17855500   -92108.67096947
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.74461437
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20250160 eV

  energy without entropy =    -1006.20250160  energy(sigma->0) =    -1006.20250160


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




--------------------------------------- Iteration      7(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4569: real time      0.4580
    SETDIJ:  cpu time      1.8147: real time      1.8190
    TRIAL :  cpu time      1.6879: real time      1.6921
    CORREC:  cpu time      3.0692: real time      3.0767
    CHARGE:  cpu time      0.1447: real time      0.1450
    --------------------------------------------
      LOOP:  cpu time      7.1743: real time      7.1922

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3491392E-04  (-0.3107747E-04)
 number of electron     771.0000093 magnetization      -0.9999999
 augmentation part      164.2061543 magnetization       0.0030064

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.48268706
  Ewald energy   TEWEN  =     -8285.19882097
  -Hartree energ DENC   =    -61501.76466937
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.35493623
  PAW double counting   =     84675.46397417   -92109.01244689
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.80503836
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20253652 eV

  energy without entropy =    -1006.20253652  energy(sigma->0) =    -1006.20253652


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




--------------------------------------- Iteration      7(  11)  ---------------------------------------


    POTLOK:  cpu time      0.4289: real time      0.4299
    SETDIJ:  cpu time      1.8055: real time      1.8097
    TRIAL :  cpu time      1.7674: real time      1.7718
    CORREC:  cpu time      3.0903: real time      3.0979
    CHARGE:  cpu time      0.1369: real time      0.1372
    --------------------------------------------
      LOOP:  cpu time      7.2302: real time      7.2480

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2015638E-04  (-0.1150601E-04)
 number of electron     771.0000093 magnetization      -0.9999999
 augmentation part      164.2058209 magnetization       0.0028937

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.48268706
  Ewald energy   TEWEN  =     -8285.19882097
  -Hartree energ DENC   =    -61501.39870826
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.33349227
  PAW double counting   =     84675.84544175   -92109.39009899
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.15339116
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20255667 eV

  energy without entropy =    -1006.20255667  energy(sigma->0) =    -1006.20255667


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




--------------------------------------- Iteration      7(  12)  ---------------------------------------


    POTLOK:  cpu time      0.4199: real time      0.4209
    SETDIJ:  cpu time      1.8242: real time      1.8285
    TRIAL :  cpu time      1.7168: real time      1.7211
    CORREC:  cpu time      3.1752: real time      3.1829
    CHARGE:  cpu time      0.1378: real time      0.1382
    --------------------------------------------
      LOOP:  cpu time      7.2747: real time      7.2929

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2206769E-05  (-0.4290943E-05)
 number of electron     771.0000093 magnetization      -0.9999999
 augmentation part      164.2050792 magnetization       0.0027826

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.48268706
  Ewald energy   TEWEN  =     -8285.19882097
  -Hartree energ DENC   =    -61501.29717624
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.32631457
  PAW double counting   =     84676.11430646   -92109.67306285
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.23364851
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20255888 eV

  energy without entropy =    -1006.20255888  energy(sigma->0) =    -1006.20255888


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




--------------------------------------- Iteration      7(  13)  ---------------------------------------


    POTLOK:  cpu time      0.4226: real time      0.4236
    SETDIJ:  cpu time      1.7851: real time      1.7894
    TRIAL :  cpu time      1.7358: real time      1.7401
    CORREC:  cpu time      3.1182: real time      3.1259
    CHARGE:  cpu time      0.1381: real time      0.1384
    --------------------------------------------
      LOOP:  cpu time      7.2010: real time      7.2187

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2690998E-05  (-0.2066106E-05)
 number of electron     771.0000093 magnetization      -0.9999999
 augmentation part      164.2045481 magnetization       0.0027922

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.48268706
  Ewald energy   TEWEN  =     -8285.19882097
  -Hartree energ DENC   =    -61501.20805887
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.32094349
  PAW double counting   =     84676.25936704   -92109.80257454
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.33294101
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20255619 eV

  energy without entropy =    -1006.20255619  energy(sigma->0) =    -1006.20255619


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




--------------------------------------- Iteration      7(  14)  ---------------------------------------


    POTLOK:  cpu time      0.4370: real time      0.4381
    SETDIJ:  cpu time      1.7865: real time      1.7907
    TRIAL :  cpu time      1.7035: real time      1.7078
    CORREC:  cpu time      3.0507: real time      3.0582
    CHARGE:  cpu time      0.1460: real time      0.1464
    --------------------------------------------
      LOOP:  cpu time      7.1247: real time      7.1425

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2254092E-07  (-0.2241342E-05)
 number of electron     771.0000093 magnetization      -0.9999999
 augmentation part      164.2039514 magnetization       0.0027934

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.48268706
  Ewald energy   TEWEN  =     -8285.19882097
  -Hartree energ DENC   =    -61501.16528332
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.31865570
  PAW double counting   =     84676.30515153   -92109.83520928
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.38657848
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20255617 eV

  energy without entropy =    -1006.20255617  energy(sigma->0) =    -1006.20255617


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




--------------------------------------- Iteration      7(  15)  ---------------------------------------


    POTLOK:  cpu time      0.4375: real time      0.4386
    SETDIJ:  cpu time      1.7915: real time      1.7957
    TRIAL :  cpu time      1.6985: real time      1.7028
    CORREC:  cpu time      3.1075: real time      3.1151
    CHARGE:  cpu time      0.1373: real time      0.1376
    --------------------------------------------
      LOOP:  cpu time      7.1734: real time      7.1912

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2436427E-06  (-0.1871107E-05)
 number of electron     771.0000093 magnetization      -0.9999999
 augmentation part      164.2036712 magnetization       0.0027924

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.48268706
  Ewald energy   TEWEN  =     -8285.19882097
  -Hartree energ DENC   =    -61501.12230676
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.31597730
  PAW double counting   =     84676.40220606   -92109.92810167
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.43103905
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20255641 eV

  energy without entropy =    -1006.20255641  energy(sigma->0) =    -1006.20255641


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




--------------------------------------- Iteration      7(  16)  ---------------------------------------


    POTLOK:  cpu time      0.4216: real time      0.4226
    SETDIJ:  cpu time      1.7956: real time      1.7998
    TRIAL :  cpu time      1.7070: real time      1.7112
    CORREC:  cpu time      3.1281: real time      3.1358
    CHARGE:  cpu time      0.1769: real time      0.1774
    --------------------------------------------
      LOOP:  cpu time      7.2304: real time      7.2480

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1875509E-05  (-0.2752261E-05)
 number of electron     771.0000093 magnetization      -0.9999999
 augmentation part      164.2032614 magnetization       0.0027961

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.48268706
  Ewald energy   TEWEN  =     -8285.19882097
  -Hartree energ DENC   =    -61501.06711268
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.31295903
  PAW double counting   =     84676.44528252   -92109.96945875
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.48493609
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20255829 eV

  energy without entropy =    -1006.20255829  energy(sigma->0) =    -1006.20255829


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




--------------------------------------- Iteration      7(  17)  ---------------------------------------


    POTLOK:  cpu time      0.4525: real time      0.4536
    SETDIJ:  cpu time      1.7865: real time      1.7908
    TRIAL :  cpu time      1.8186: real time      1.8232
    CORREC:  cpu time      3.0743: real time      3.0819
    CHARGE:  cpu time      0.1548: real time      0.1551
    --------------------------------------------
      LOOP:  cpu time      7.2880: real time      7.3058

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2474335E-05  (-0.2753708E-05)
 number of electron     771.0000093 magnetization      -0.9999999
 augmentation part      164.2027572 magnetization       0.0028126

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.48268706
  Ewald energy   TEWEN  =     -8285.19882097
  -Hartree energ DENC   =    -61500.98657184
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30820988
  PAW double counting   =     84676.54721033   -92110.07943823
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.55267860
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20256076 eV

  energy without entropy =    -1006.20256076  energy(sigma->0) =    -1006.20256076


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




--------------------------------------- Iteration      7(  18)  ---------------------------------------


    POTLOK:  cpu time      0.4240: real time      0.4250
    SETDIJ:  cpu time      1.7875: real time      1.7917
    TRIAL :  cpu time      1.8116: real time      1.8162
    CORREC:  cpu time      3.1386: real time      3.1463
    CHARGE:  cpu time      0.1387: real time      0.1390
    --------------------------------------------
      LOOP:  cpu time      7.3013: real time      7.3194

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3205801E-05  (-0.7682128E-06)
 number of electron     771.0000093 magnetization      -0.9999999
 augmentation part      164.2025492 magnetization       0.0028180

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.48268706
  Ewald energy   TEWEN  =     -8285.19882097
  -Hartree energ DENC   =    -61500.89063390
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30299398
  PAW double counting   =     84676.60810995   -92110.13739157
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.64635012
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20256397 eV

  energy without entropy =    -1006.20256397  energy(sigma->0) =    -1006.20256397


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




--------------------------------------- Iteration      7(  19)  ---------------------------------------


    POTLOK:  cpu time      0.4192: real time      0.4202
    SETDIJ:  cpu time      1.7967: real time      1.8010
    TRIAL :  cpu time      1.8122: real time      1.8167
    CORREC:  cpu time      3.0437: real time      3.0511
    CHARGE:  cpu time      0.1370: real time      0.1373
    --------------------------------------------
      LOOP:  cpu time      7.2096: real time      7.2276

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9988289E-06  (-0.5200377E-06)
 number of electron     771.0000093 magnetization      -0.9999999
 augmentation part      164.2025056 magnetization       0.0028156

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.48268706
  Ewald energy   TEWEN  =     -8285.19882097
  -Hartree energ DENC   =    -61500.85321505
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30094617
  PAW double counting   =     84676.62864275   -92110.15758688
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.68205965
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20256497 eV

  energy without entropy =    -1006.20256497  energy(sigma->0) =    -1006.20256497


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




--------------------------------------- Iteration      7(  20)  ---------------------------------------


    POTLOK:  cpu time      0.4226: real time      0.4236
    SETDIJ:  cpu time      1.7885: real time      1.7927
    TRIAL :  cpu time      1.6881: real time      1.6924
    CORREC:  cpu time      3.0955: real time      3.1030
    CHARGE:  cpu time      0.1723: real time      0.1727
    --------------------------------------------
      LOOP:  cpu time      7.1679: real time      7.1858

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3862369E-06  (-0.5751417E-06)
 number of electron     771.0000093 magnetization      -0.9999999
 augmentation part      164.2025022 magnetization       0.0028087

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.48268706
  Ewald energy   TEWEN  =     -8285.19882097
  -Hartree energ DENC   =    -61500.84815428
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30068094
  PAW double counting   =     84676.62409666   -92110.15321529
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.68668107
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20256535 eV

  energy without entropy =    -1006.20256535  energy(sigma->0) =    -1006.20256535


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




--------------------------------------- Iteration      7(  21)  ---------------------------------------


    POTLOK:  cpu time      0.5042: real time      0.5054
    SETDIJ:  cpu time      1.7939: real time      1.7982
    TRIAL :  cpu time      1.7917: real time      1.7962
    CORREC:  cpu time      2.6658: real time      2.6721
    CHARGE:  cpu time      0.1435: real time      0.1438
    --------------------------------------------
      LOOP:  cpu time      6.9012: real time      6.9182

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6078044E-06  ( 0.2603889E-05)
 number of electron     771.0000093 magnetization      -0.9999999
 augmentation part      164.2025349 magnetization       0.0028015

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.48268706
  Ewald energy   TEWEN  =     -8285.19882097
  -Hartree energ DENC   =    -61500.85520169
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30122457
  PAW double counting   =     84676.58648488   -92110.11244559
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.68333582
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20256596 eV

  energy without entropy =    -1006.20256596  energy(sigma->0) =    -1006.20256596


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




--------------------------------------- Iteration      7(  22)  ---------------------------------------


    POTLOK:  cpu time      0.4794: real time      0.4805
    SETDIJ:  cpu time      1.8035: real time      1.8078
    TRIAL :  cpu time      1.7768: real time      1.7813
    CORREC:  cpu time      2.6211: real time      2.6273
    CHARGE:  cpu time      0.1370: real time      0.1373
    --------------------------------------------
      LOOP:  cpu time      6.8189: real time      6.8356

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1898472E-05  ( 0.2163720E-05)
 number of electron     771.0000093 magnetization      -0.9999999
 augmentation part      164.2026856 magnetization       0.0028076

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.48268706
  Ewald energy   TEWEN  =     -8285.19882097
  -Hartree energ DENC   =    -61500.88199816
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30314865
  PAW double counting   =     84676.48145294   -92109.99756063
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.66831835
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20256786 eV

  energy without entropy =    -1006.20256786  energy(sigma->0) =    -1006.20256786


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




--------------------------------------- Iteration      7(  23)  ---------------------------------------


    POTLOK:  cpu time      0.4179: real time      0.4188
    SETDIJ:  cpu time      1.8035: real time      1.8077
    TRIAL :  cpu time      1.7627: real time      1.7671
    CORREC:  cpu time      2.6600: real time      2.6663
    CHARGE:  cpu time      0.1435: real time      0.1438
    --------------------------------------------
      LOOP:  cpu time      6.7884: real time      6.8051

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4714500E-05  ( 0.1676464E-06)
 number of electron     771.0000093 magnetization      -0.9999999
 augmentation part      164.2027868 magnetization       0.0028323

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.48268706
  Ewald energy   TEWEN  =     -8285.19882097
  -Hartree energ DENC   =    -61500.95709115
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30792167
  PAW double counting   =     84676.28923572   -92109.79308905
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.61025746
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20257257 eV

  energy without entropy =    -1006.20257257  energy(sigma->0) =    -1006.20257257


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




--------------------------------------- Iteration      7(  24)  ---------------------------------------


    POTLOK:  cpu time      0.4399: real time      0.4409
    SETDIJ:  cpu time      1.8071: real time      1.8113
    TRIAL :  cpu time      1.6878: real time      1.6921
    CORREC:  cpu time      3.0230: real time      3.0304
    CHARGE:  cpu time      0.1373: real time      0.1376
    --------------------------------------------
      LOOP:  cpu time      7.0960: real time      7.1136

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3135894E-05  (-0.1947320E-06)
 number of electron     771.0000093 magnetization      -0.9999999
 augmentation part      164.2027518 magnetization       0.0028327

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.48268706
  Ewald energy   TEWEN  =     -8285.19882097
  -Hartree energ DENC   =    -61501.01887890
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.31153396
  PAW double counting   =     84676.18281358   -92109.68331442
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.55543762
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20257571 eV

  energy without entropy =    -1006.20257571  energy(sigma->0) =    -1006.20257571


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




--------------------------------------- Iteration      7(  25)  ---------------------------------------


    POTLOK:  cpu time      0.4194: real time      0.4204
    SETDIJ:  cpu time      1.7765: real time      1.7807
    TRIAL :  cpu time      1.8380: real time      1.8426
    CORREC:  cpu time      3.1178: real time      3.1328
    CHARGE:  cpu time      0.1485: real time      0.1489
    --------------------------------------------
      LOOP:  cpu time      7.3013: real time      7.3267

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1897424E-06  (-0.6733955E-07)
 number of electron     771.0000093 magnetization      -0.9999999
 augmentation part      164.2027381 magnetization       0.0028332

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.48268706
  Ewald energy   TEWEN  =     -8285.19882097
  -Hartree energ DENC   =    -61501.01405393
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.31124934
  PAW double counting   =     84676.19197705   -92109.69183188
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.56062380
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20257552 eV

  energy without entropy =    -1006.20257552  energy(sigma->0) =    -1006.20257552


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




--------------------------------------- Iteration      7(  26)  ---------------------------------------


    POTLOK:  cpu time      0.4241: real time      0.4254
    SETDIJ:  cpu time      1.8000: real time      1.8046
    TRIAL :  cpu time      1.7999: real time      1.8051
    CORREC:  cpu time      3.1380: real time      3.1466
    CHARGE:  cpu time      0.1786: real time      0.1793
    --------------------------------------------
      LOOP:  cpu time      7.3415: real time      7.3624

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1920271E-06  (-0.4416197E-07)
 number of electron     771.0000093 magnetization      -0.9999999
 augmentation part      164.2027284 magnetization       0.0028337

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.48268706
  Ewald energy   TEWEN  =     -8285.19882097
  -Hartree energ DENC   =    -61501.01250143
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.31112845
  PAW double counting   =     84676.19929088   -92109.69943814
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.56176278
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20257533 eV

  energy without entropy =    -1006.20257533  energy(sigma->0) =    -1006.20257533


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




--------------------------------------- Iteration      7(  27)  ---------------------------------------


    POTLOK:  cpu time      0.4837: real time      0.4848
    SETDIJ:  cpu time      1.7982: real time      1.8030
    TRIAL :  cpu time      1.6866: real time      1.6913
    CORREC:  cpu time      3.0529: real time      3.0621
    CHARGE:  cpu time      0.1387: real time      0.1391
    --------------------------------------------
      LOOP:  cpu time      7.1607: real time      7.1839

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1522421E-06  (-0.3369352E-07)
 number of electron     771.0000093 magnetization      -0.9999999
 augmentation part      164.2027208 magnetization       0.0028342

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.48268706
  Ewald energy   TEWEN  =     -8285.19882097
  -Hartree energ DENC   =    -61501.01146077
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.31103871
  PAW double counting   =     84676.20543391   -92109.70591802
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.56237670
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20257517 eV

  energy without entropy =    -1006.20257517  energy(sigma->0) =    -1006.20257517


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




--------------------------------------- Iteration      7(  28)  ---------------------------------------


    POTLOK:  cpu time      0.4201: real time      0.4212
    SETDIJ:  cpu time      1.8038: real time      1.8086
    TRIAL :  cpu time      1.7732: real time      1.7784
    CORREC:  cpu time      3.0429: real time      3.0513
    CHARGE:  cpu time      0.1372: real time      0.1375
    --------------------------------------------
      LOOP:  cpu time      7.1782: real time      7.1982

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1221197E-06  (-0.2776241E-07)
 number of electron     771.0000093 magnetization      -0.9999999
 augmentation part      164.2027144 magnetization       0.0028347

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.48268706
  Ewald energy   TEWEN  =     -8285.19882097
  -Hartree energ DENC   =    -61501.01064180
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.31096381
  PAW double counting   =     84676.21085301   -92109.71166724
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.56279053
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20257505 eV

  energy without entropy =    -1006.20257505  energy(sigma->0) =    -1006.20257505


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




--------------------------------------- Iteration      7(  29)  ---------------------------------------


    POTLOK:  cpu time      0.4189: real time      0.4200
    SETDIJ:  cpu time      1.8017: real time      1.8066
    TRIAL :  cpu time      1.9325: real time      1.9382
    CORREC:  cpu time      3.1702: real time      3.1789
    EDDIAG:  cpu time      0.4752: real time      0.4766
    CHARGE:  cpu time      0.1479: real time      0.1482
    --------------------------------------------
      LOOP:  cpu time      7.9475: real time      7.9697

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9944779E-07  (-0.2414203E-07)
 number of electron     771.0000093 magnetization      -0.9999999
 augmentation part      164.2027087 magnetization       0.0028352

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.48268706
  Ewald energy   TEWEN  =     -8285.19882097
  -Hartree energ DENC   =    -61501.00994374
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.31089749
  PAW double counting   =     84676.21578994   -92109.71691748
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.56310887
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20257495 eV

  energy without entropy =    -1006.20257495  energy(sigma->0) =    -1006.20257495


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


  average scaling for gradient   0.3611


 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 -85.3600       2 -52.8151       3 -52.0694       4 -52.8492       5 -53.2840
       6 -52.1512       7 -52.2641       8 -53.3081       9 -53.0630      10-104.5008
      11-105.4565      12-105.1922      13-105.1295      14-104.7216      15-104.7227
      16-104.4669      17-105.1897      18-105.5173      19-105.8433      20-104.6119
      21-106.0777      22-105.3343      23-104.4926      24 -85.6902      25 -85.5826
      26 -85.1730      27 -84.9959      28 -85.4082      29 -85.5152      30 -85.6055
      31 -84.3365      32 -85.1016      33 -84.9590      34 -84.4876      35 -84.7875
      36 -85.3579      37 -85.1199      38-124.8022      39-125.7821      40-124.2448
      41-125.3384      42-124.3202      43-124.2627      44-125.2365      45-125.5812
      46-125.4750      47-124.0826      48-125.5580      49-125.0939      50-125.2576
      51-125.5885      52-125.3138      53-124.7100      54-124.9504      55-125.8299
      56-122.4583      57-125.8073      58-124.6743      59-126.8062      60-123.6504
      61-123.6590      62-126.6303      63-123.8776      64-125.1318      65-122.4049
      66-124.5212      67-124.7115      68-122.4837      69-126.6928      70-125.8604
      71-125.8907      72-125.2468      73-125.6272      74-124.5806      75-123.8865
      76-125.0738      77-126.2824      78-125.0725      79-125.0672      80-125.5556
      81-124.9816      82-125.1901      83-125.1578      84-123.4829      85-125.8051
      86-123.5435      87-125.9952      88-123.8287      89-124.5547      90-125.6176
      91-126.2255      92-124.6325      93-124.7997      94-125.5970      95-125.4234
      96-125.0573      97-125.4772      98-125.3784      99-125.4019     100-124.5843
     101-125.0135     102-125.1965     103-125.1899     104-124.9472     105-125.6624
     106-125.2305     107-125.0816     108-124.8964     109-125.2461
 
 
 
 E-fermi :   1.7687     XC(G=0):  -6.9116     alpha+bet : -6.3309

 Fermi energy:         1.7686569505

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -139.2539      1.00000
      2    -139.2295      1.00000
      3    -139.0075      1.00000
      4    -138.7902      1.00000
      5    -138.7498      1.00000
      6    -138.1985      1.00000
      7    -138.0838      1.00000
      8    -138.0042      1.00000
      9    -112.6363      1.00000
     10    -106.9025      1.00000
     11    -106.6686      1.00000
     12    -106.3433      1.00000
     13    -106.2803      1.00000
     14    -106.1567      1.00000
     15    -106.0146      1.00000
     16    -106.0116      1.00000
     17    -105.9523      1.00000
     18    -105.5469      1.00000
     19    -105.5444      1.00000
     20    -105.4338      1.00000
     21    -105.3242      1.00000
     22    -105.3153      1.00000
     23    -105.2899      1.00000
     24     -93.5066      1.00000
     25     -93.4767      1.00000
     26     -93.4754      1.00000
     27     -93.4580      1.00000
     28     -93.4287      1.00000
     29     -93.4047      1.00000
     30     -93.2515      1.00000
     31     -93.2354      1.00000
     32     -93.1875      1.00000
     33     -93.0448      1.00000
     34     -93.0116      1.00000
     35     -93.0019      1.00000
     36     -92.9758      1.00000
     37     -92.9661      1.00000
     38     -92.9172      1.00000
     39     -92.4701      1.00000
     40     -92.4040      1.00000
     41     -92.3602      1.00000
     42     -92.3535      1.00000
     43     -92.3070      1.00000
     44     -92.2754      1.00000
     45     -92.2369      1.00000
     46     -92.2151      1.00000
     47     -92.1653      1.00000
     48     -68.5702      1.00000
     49     -68.5374      1.00000
     50     -68.5109      1.00000
     51     -66.6439      1.00000
     52     -66.6312      1.00000
     53     -66.6190      1.00000
     54     -66.4142      1.00000
     55     -66.3951      1.00000
     56     -66.3816      1.00000
     57     -66.1002      1.00000
     58     -66.0771      1.00000
     59     -66.0407      1.00000
     60     -66.0364      1.00000
     61     -66.0039      1.00000
     62     -65.9830      1.00000
     63     -65.9099      1.00000
     64     -65.8860      1.00000
     65     -65.8621      1.00000
     66     -65.7829      1.00000
     67     -65.7741      1.00000
     68     -65.7459      1.00000
     69     -65.7365      1.00000
     70     -65.7163      1.00000
     71     -65.7121      1.00000
     72     -65.7018      1.00000
     73     -65.6825      1.00000
     74     -65.6451      1.00000
     75     -65.3216      1.00000
     76     -65.3123      1.00000
     77     -65.2880      1.00000
     78     -65.2876      1.00000
     79     -65.2172      1.00000
     80     -65.2161      1.00000
     81     -65.2129      1.00000
     82     -65.1684      1.00000
     83     -65.1005      1.00000
     84     -65.0981      1.00000
     85     -65.0830      1.00000
     86     -65.0750      1.00000
     87     -65.0721      1.00000
     88     -65.0579      1.00000
     89     -65.0207      1.00000
     90     -64.9994      1.00000
     91     -64.9730      1.00000
     92     -64.9558      1.00000
     93     -25.4962      1.00000
     94     -25.3773      1.00000
     95     -25.2824      1.00000
     96     -24.6009      1.00000
     97     -24.5937      1.00000
     98     -24.5489      1.00000
     99     -24.4099      1.00000
    100     -24.3646      1.00000
    101     -24.3355      1.00000
    102     -24.2040      1.00000
    103     -24.1692      1.00000
    104     -24.1326      1.00000
    105     -23.8369      1.00000
    106     -23.6846      1.00000
    107     -23.2708      1.00000
    108     -22.9355      1.00000
    109     -22.8967      1.00000
    110     -22.8363      1.00000
    111     -22.6961      1.00000
    112     -22.6886      1.00000
    113     -22.5834      1.00000
    114     -22.4997      1.00000
    115     -22.4635      1.00000
    116     -22.4438      1.00000
    117     -22.3827      1.00000
    118     -22.3383      1.00000
    119     -22.2648      1.00000
    120     -22.2599      1.00000
    121     -22.1856      1.00000
    122     -22.1474      1.00000
    123     -22.1434      1.00000
    124     -22.0877      1.00000
    125     -22.0639      1.00000
    126     -22.0461      1.00000
    127     -22.0318      1.00000
    128     -21.9899      1.00000
    129     -21.9518      1.00000
    130     -21.9381      1.00000
    131     -21.9194      1.00000
    132     -21.8635      1.00000
    133     -21.8372      1.00000
    134     -21.8243      1.00000
    135     -21.7906      1.00000
    136     -21.7201      1.00000
    137     -21.7176      1.00000
    138     -21.6812      1.00000
    139     -21.6153      1.00000
    140     -21.5867      1.00000
    141     -21.5267      1.00000
    142     -21.5153      1.00000
    143     -21.4451      1.00000
    144     -21.4368      1.00000
    145     -21.3781      1.00000
    146     -21.3214      1.00000
    147     -21.2455      1.00000
    148     -21.2237      1.00000
    149     -21.1350      1.00000
    150     -20.9472      1.00000
    151     -20.6952      1.00000
    152     -20.6595      1.00000
    153     -20.5688      1.00000
    154     -20.4873      1.00000
    155     -20.4666      1.00000
    156     -20.4369      1.00000
    157     -20.2260      1.00000
    158     -20.2002      1.00000
    159     -20.1227      1.00000
    160     -19.8757      1.00000
    161     -19.8121      1.00000
    162     -18.5659      1.00000
    163     -18.5394      1.00000
    164     -18.4719      1.00000
    165     -13.8840      1.00000
    166     -13.5545      1.00000
    167     -13.4193      1.00000
    168     -12.6665      1.00000
    169     -12.5232      1.00000
    170     -12.4137      1.00000
    171     -12.2503      1.00000
    172     -11.7370      1.00000
    173     -11.6301      1.00000
    174     -11.5637      1.00000
    175     -11.4717      1.00000
    176     -11.3408      1.00000
    177     -11.2189      1.00000
    178     -10.9216      1.00000
    179     -10.8308      1.00000
    180     -10.6082      1.00000
    181     -10.4996      1.00000
    182     -10.4243      1.00000
    183     -10.2184      1.00000
    184     -10.0959      1.00000
    185     -10.0405      1.00000
    186     -10.0235      1.00000
    187      -9.9484      1.00000
    188      -9.8748      1.00000
    189      -9.8179      1.00000
    190      -9.7404      1.00000
    191      -9.6993      1.00000
    192      -9.6451      1.00000
    193      -9.5699      1.00000
    194      -9.5113      1.00000
    195      -9.4547      1.00000
    196      -9.4139      1.00000
    197      -9.2885      1.00000
    198      -9.2665      1.00000
    199      -9.1700      1.00000
    200      -9.1547      1.00000
    201      -9.0614      1.00000
    202      -9.0271      1.00000
    203      -8.9875      1.00000
    204      -8.9604      1.00000
    205      -8.8405      1.00000
    206      -8.7844      1.00000
    207      -8.7114      1.00000
    208      -8.6661      1.00000
    209      -8.6203      1.00000
    210      -8.5987      1.00000
    211      -8.5922      1.00000
    212      -8.5471      1.00000
    213      -8.5247      1.00000
    214      -8.4987      1.00000
    215      -8.4230      1.00000
    216      -8.3165      1.00000
    217      -8.2475      1.00000
    218      -8.1788      1.00000
    219      -8.0120      1.00000
    220      -7.7891      1.00000
    221      -7.7407      1.00000
    222      -7.7077      1.00000
    223      -7.5668      1.00000
    224      -7.4779      1.00000
    225      -7.3921      1.00000
    226      -7.2991      1.00000
    227      -7.2556      1.00000
    228      -7.1633      1.00000
    229      -7.1457      1.00000
    230      -7.0334      1.00000
    231      -6.9252      1.00000
    232      -6.8755      1.00000
    233      -6.8605      1.00000
    234      -6.7588      1.00000
    235      -6.7431      1.00000
    236      -6.6613      1.00000
    237      -6.5728      1.00000
    238      -6.5696      1.00000
    239      -6.5458      1.00000
    240      -6.5302      1.00000
    241      -6.5033      1.00000
    242      -6.4414      1.00000
    243      -6.4155      1.00000
    244      -6.3933      1.00000
    245      -6.3800      1.00000
    246      -6.3553      1.00000
    247      -6.3365      1.00000
    248      -6.2982      1.00000
    249      -6.2739      1.00000
    250      -6.2557      1.00000
    251      -6.2534      1.00000
    252      -6.2154      1.00000
    253      -6.1918      1.00000
    254      -6.1496      1.00000
    255      -6.1402      1.00000
    256      -6.1023      1.00000
    257      -6.0686      1.00000
    258      -6.0131      1.00000
    259      -5.9906      1.00000
    260      -5.9553      1.00000
    261      -5.9371      1.00000
    262      -5.8828      1.00000
    263      -5.8137      1.00000
    264      -5.7427      1.00000
    265      -5.7209      1.00000
    266      -5.6879      1.00000
    267      -5.6821      1.00000
    268      -5.6750      1.00000
    269      -5.6317      1.00000
    270      -5.6068      1.00000
    271      -5.5334      1.00000
    272      -5.5119      1.00000
    273      -5.4736      1.00000
    274      -5.4430      1.00000
    275      -5.3354      1.00000
    276      -5.2962      1.00000
    277      -5.2596      1.00000
    278      -5.2333      1.00000
    279      -5.1850      1.00000
    280      -5.1588      1.00000
    281      -5.1439      1.00000
    282      -5.1226      1.00000
    283      -5.0769      1.00000
    284      -5.0687      1.00000
    285      -5.0448      1.00000
    286      -5.0218      1.00000
    287      -5.0021      1.00000
    288      -4.9503      1.00000
    289      -4.9435      1.00000
    290      -4.9318      1.00000
    291      -4.8830      1.00000
    292      -4.8771      1.00000
    293      -4.8490      1.00000
    294      -4.8161      1.00000
    295      -4.8026      1.00000
    296      -4.7789      1.00000
    297      -4.7620      1.00000
    298      -4.7161      1.00000
    299      -4.6861      1.00000
    300      -4.6306      1.00000
    301      -4.6136      1.00000
    302      -4.5873      1.00000
    303      -4.5660      1.00000
    304      -4.5543      1.00000
    305      -4.5313      1.00000
    306      -4.5194      1.00000
    307      -4.4763      1.00000
    308      -4.4671      1.00000
    309      -4.4484      1.00000
    310      -4.4319      1.00000
    311      -4.4099      1.00000
    312      -4.3982      1.00000
    313      -4.3657      1.00000
    314      -4.3322      1.00000
    315      -4.3113      1.00000
    316      -4.2438      1.00000
    317      -4.2273      1.00000
    318      -4.2224      1.00000
    319      -4.1598      1.00000
    320      -4.1306      1.00000
    321      -4.1229      1.00000
    322      -4.0799      1.00000
    323      -4.0672      1.00000
    324      -4.0576      1.00000
    325      -4.0236      1.00000
    326      -3.9948      1.00000
    327      -3.9766      1.00000
    328      -3.9587      1.00000
    329      -3.9447      1.00000
    330      -3.9241      1.00000
    331      -3.9145      1.00000
    332      -3.8943      1.00000
    333      -3.8687      1.00000
    334      -3.8556      1.00000
    335      -3.8272      1.00000
    336      -3.8046      1.00000
    337      -3.7755      1.00000
    338      -3.7360      1.00000
    339      -3.7295      1.00000
    340      -3.6583      1.00000
    341      -3.6428      1.00000
    342      -3.6324      1.00000
    343      -3.6150      1.00000
    344      -3.5978      1.00000
    345      -3.5670      1.00000
    346      -3.5379      1.00000
    347      -3.5062      1.00000
    348      -3.4924      1.00000
    349      -3.4517      1.00000
    350      -3.4380      1.00000
    351      -3.4108      1.00000
    352      -3.3907      1.00000
    353      -3.3259      1.00000
    354      -3.2938      1.00000
    355      -3.2838      1.00000
    356      -3.2436      1.00000
    357      -3.2191      1.00000
    358      -3.2108      1.00000
    359      -3.1450      1.00000
    360      -3.1239      1.00000
    361      -3.1149      1.00000
    362      -3.0856      1.00000
    363      -3.0400      1.00000
    364      -3.0304      1.00000
    365      -3.0185      1.00000
    366      -2.9765      1.00000
    367      -2.9507      1.00000
    368      -2.9373      1.00000
    369      -2.8719      1.00000
    370      -2.8289      1.00000
    371      -2.8047      1.00000
    372      -2.7363      1.00000
    373      -2.5558      1.00000
    374      -2.4726      1.00000
    375      -2.2768      1.00000
    376      -2.2130      1.00000
    377      -2.1543      1.00000
    378      -2.0478      1.00000
    379      -2.0170      1.00000
    380      -1.9628      1.00000
    381       0.8342      1.00000
    382       0.8735      1.00000
    383       0.8773      1.00000
    384       0.9206      1.00000
    385       1.0620      1.00000
    386       2.8091      0.00000
    387       3.7217      0.00000
    388       4.3631      0.00000
    389       4.4840      0.00000
    390       4.8908      0.00000
    391       4.9881      0.00000
    392       5.0387      0.00000
    393       5.0939      0.00000
    394       5.1630      0.00000
    395       5.4563      0.00000
    396       5.5313      0.00000
    397       5.6297      0.00000
    398       5.7245      0.00000
    399       5.7704      0.00000
    400       5.8293      0.00000
    401       5.9129      0.00000
    402       5.9172      0.00000
    403       5.9741      0.00000
    404       6.0144      0.00000
    405       6.0466      0.00000
    406       6.0855      0.00000
    407       6.2196      0.00000
    408       6.2841      0.00000
    409       6.4889      0.00000
    410       6.5207      0.00000
    411       6.5381      0.00000
    412       6.6015      0.00000
    413       6.6726      0.00000
    414       6.7108      0.00000
    415       6.7495      0.00000
    416       6.7860      0.00000
    417       6.8409      0.00000
    418       6.8665      0.00000
    419       6.8876      0.00000
    420       6.9087      0.00000
    421       6.9275      0.00000
    422       6.9838      0.00000
    423       7.0062      0.00000
    424       7.0288      0.00000
    425       7.0527      0.00000
    426       7.0982      0.00000
    427       7.1297      0.00000
    428       7.1446      0.00000
    429       7.1859      0.00000
    430       7.2044      0.00000
    431       7.2232      0.00000
    432       7.2465      0.00000
    433       7.3009      0.00000
    434       7.3081      0.00000
    435       7.3285      0.00000
    436       7.3568      0.00000
    437       7.3621      0.00000
    438       7.3971      0.00000
    439       7.4532      0.00000
    440       7.4677      0.00000
    441       7.4871      0.00000
    442       7.5021      0.00000
    443       7.5298      0.00000
    444       7.5850      0.00000
    445       7.5995      0.00000
    446       7.6129      0.00000
    447       7.6474      0.00000
    448       7.6534      0.00000
    449       7.7214      0.00000
    450       7.7426      0.00000
    451       7.7815      0.00000
    452       7.7895      0.00000
    453       7.8190      0.00000
    454       7.8370      0.00000
    455       7.8621      0.00000
    456       7.9256      0.00000
    457       7.9336      0.00000
    458       7.9569      0.00000
    459       7.9991      0.00000
    460       8.0185      0.00000
    461       8.0410      0.00000
    462       8.0634      0.00000
    463       8.0707      0.00000
    464       8.1009      0.00000
    465       8.1169      0.00000
    466       8.1751      0.00000
    467       8.2021      0.00000
    468       8.2236      0.00000
    469       8.2593      0.00000
    470       8.2927      0.00000
    471       8.3109      0.00000
    472       8.3435      0.00000
    473       8.3708      0.00000
    474       8.3899      0.00000
    475       8.4186      0.00000
    476       8.4376      0.00000
    477       8.4909      0.00000
    478       8.5143      0.00000
    479       8.5442      0.00000
    480       8.5904      0.00000
    481       8.6255      0.00000
    482       8.6382      0.00000
    483       8.6673      0.00000
    484       8.7053      0.00000
    485       8.7347      0.00000
    486       8.7469      0.00000
    487       8.7764      0.00000
    488       8.8397      0.00000
    489       8.8443      0.00000
    490       8.9214      0.00000
    491       8.9296      0.00000
    492       8.9901      0.00000
    493       9.0043      0.00000
    494       9.0252      0.00000
    495       9.0537      0.00000
    496       9.0963      0.00000
    497       9.1069      0.00000
    498       9.1227      0.00000
    499       9.1541      0.00000
    500       9.1814      0.00000
    501       9.1996      0.00000
    502       9.2695      0.00000
    503       9.2767      0.00000
    504       9.3245      0.00000
    505       9.3740      0.00000
    506       9.3797      0.00000
    507       9.3964      0.00000
    508       9.4645      0.00000
    509       9.4692      0.00000
    510       9.5274      0.00000
    511       9.5581      0.00000
    512       9.5953      0.00000
    513       9.6506      0.00000
    514       9.6705      0.00000
    515       9.6841      0.00000
    516       9.7405      0.00000
    517       9.7976      0.00000
    518       9.8198      0.00000
    519       9.8806      0.00000
    520       9.8970      0.00000
 Fermi energy:         1.7686569505

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -139.2539      1.00000
      2    -139.2295      1.00000
      3    -139.0074      1.00000
      4    -138.7911      1.00000
      5    -138.7497      1.00000
      6    -138.1985      1.00000
      7    -138.0839      1.00000
      8    -138.0044      1.00000
      9    -112.6760      1.00000
     10    -106.9025      1.00000
     11    -106.6686      1.00000
     12    -106.3433      1.00000
     13    -106.2803      1.00000
     14    -106.1570      1.00000
     15    -106.0146      1.00000
     16    -106.0116      1.00000
     17    -105.9524      1.00000
     18    -105.5469      1.00000
     19    -105.5444      1.00000
     20    -105.4338      1.00000
     21    -105.3242      1.00000
     22    -105.3153      1.00000
     23    -105.2899      1.00000
     24     -93.5067      1.00000
     25     -93.4767      1.00000
     26     -93.4756      1.00000
     27     -93.4581      1.00000
     28     -93.4288      1.00000
     29     -93.4048      1.00000
     30     -93.2515      1.00000
     31     -93.2354      1.00000
     32     -93.1875      1.00000
     33     -93.0448      1.00000
     34     -93.0120      1.00000
     35     -93.0019      1.00000
     36     -92.9758      1.00000
     37     -92.9658      1.00000
     38     -92.9172      1.00000
     39     -92.4702      1.00000
     40     -92.4040      1.00000
     41     -92.3602      1.00000
     42     -92.3535      1.00000
     43     -92.3070      1.00000
     44     -92.2753      1.00000
     45     -92.2369      1.00000
     46     -92.2150      1.00000
     47     -92.1653      1.00000
     48     -68.6209      1.00000
     49     -68.6053      1.00000
     50     -68.5592      1.00000
     51     -66.6439      1.00000
     52     -66.6312      1.00000
     53     -66.6190      1.00000
     54     -66.4142      1.00000
     55     -66.3952      1.00000
     56     -66.3816      1.00000
     57     -66.1002      1.00000
     58     -66.0771      1.00000
     59     -66.0408      1.00000
     60     -66.0364      1.00000
     61     -66.0040      1.00000
     62     -65.9831      1.00000
     63     -65.9104      1.00000
     64     -65.8864      1.00000
     65     -65.8627      1.00000
     66     -65.7829      1.00000
     67     -65.7742      1.00000
     68     -65.7459      1.00000
     69     -65.7365      1.00000
     70     -65.7164      1.00000
     71     -65.7121      1.00000
     72     -65.7018      1.00000
     73     -65.6826      1.00000
     74     -65.6453      1.00000
     75     -65.3216      1.00000
     76     -65.3123      1.00000
     77     -65.2880      1.00000
     78     -65.2876      1.00000
     79     -65.2173      1.00000
     80     -65.2161      1.00000
     81     -65.2129      1.00000
     82     -65.1685      1.00000
     83     -65.1006      1.00000
     84     -65.0981      1.00000
     85     -65.0830      1.00000
     86     -65.0750      1.00000
     87     -65.0721      1.00000
     88     -65.0579      1.00000
     89     -65.0207      1.00000
     90     -64.9994      1.00000
     91     -64.9730      1.00000
     92     -64.9558      1.00000
     93     -25.4963      1.00000
     94     -25.3774      1.00000
     95     -25.2828      1.00000
     96     -24.6038      1.00000
     97     -24.5950      1.00000
     98     -24.5495      1.00000
     99     -24.4104      1.00000
    100     -24.3649      1.00000
    101     -24.3359      1.00000
    102     -24.2044      1.00000
    103     -24.1693      1.00000
    104     -24.1332      1.00000
    105     -23.8373      1.00000
    106     -23.6851      1.00000
    107     -23.2716      1.00000
    108     -22.9368      1.00000
    109     -22.8978      1.00000
    110     -22.8372      1.00000
    111     -22.6971      1.00000
    112     -22.6893      1.00000
    113     -22.5835      1.00000
    114     -22.5020      1.00000
    115     -22.4640      1.00000
    116     -22.4456      1.00000
    117     -22.3831      1.00000
    118     -22.3387      1.00000
    119     -22.2700      1.00000
    120     -22.2603      1.00000
    121     -22.1863      1.00000
    122     -22.1478      1.00000
    123     -22.1438      1.00000
    124     -22.0879      1.00000
    125     -22.0640      1.00000
    126     -22.0466      1.00000
    127     -22.0328      1.00000
    128     -21.9928      1.00000
    129     -21.9547      1.00000
    130     -21.9392      1.00000
    131     -21.9247      1.00000
    132     -21.8645      1.00000
    133     -21.8413      1.00000
    134     -21.8252      1.00000
    135     -21.7915      1.00000
    136     -21.7203      1.00000
    137     -21.7179      1.00000
    138     -21.6813      1.00000
    139     -21.6179      1.00000
    140     -21.5868      1.00000
    141     -21.5268      1.00000
    142     -21.5154      1.00000
    143     -21.4473      1.00000
    144     -21.4385      1.00000
    145     -21.3792      1.00000
    146     -21.3222      1.00000
    147     -21.2458      1.00000
    148     -21.2260      1.00000
    149     -21.1357      1.00000
    150     -20.9860      1.00000
    151     -20.7050      1.00000
    152     -20.6610      1.00000
    153     -20.5696      1.00000
    154     -20.5064      1.00000
    155     -20.4667      1.00000
    156     -20.4371      1.00000
    157     -20.2266      1.00000
    158     -20.2005      1.00000
    159     -20.1228      1.00000
    160     -19.8763      1.00000
    161     -19.8124      1.00000
    162     -18.5659      1.00000
    163     -18.5394      1.00000
    164     -18.4719      1.00000
    165     -13.8844      1.00000
    166     -13.5555      1.00000
    167     -13.4196      1.00000
    168     -12.6671      1.00000
    169     -12.5245      1.00000
    170     -12.4148      1.00000
    171     -12.2514      1.00000
    172     -11.7378      1.00000
    173     -11.6324      1.00000
    174     -11.5645      1.00000
    175     -11.4719      1.00000
    176     -11.3420      1.00000
    177     -11.2198      1.00000
    178     -10.9230      1.00000
    179     -10.8316      1.00000
    180     -10.6091      1.00000
    181     -10.5013      1.00000
    182     -10.4248      1.00000
    183     -10.2201      1.00000
    184     -10.0976      1.00000
    185     -10.0411      1.00000
    186     -10.0243      1.00000
    187      -9.9489      1.00000
    188      -9.8751      1.00000
    189      -9.8183      1.00000
    190      -9.7409      1.00000
    191      -9.7002      1.00000
    192      -9.6461      1.00000
    193      -9.5719      1.00000
    194      -9.5122      1.00000
    195      -9.4557      1.00000
    196      -9.4154      1.00000
    197      -9.2890      1.00000
    198      -9.2687      1.00000
    199      -9.1705      1.00000
    200      -9.1555      1.00000
    201      -9.0621      1.00000
    202      -9.0275      1.00000
    203      -8.9882      1.00000
    204      -8.9613      1.00000
    205      -8.8419      1.00000
    206      -8.7849      1.00000
    207      -8.7122      1.00000
    208      -8.6682      1.00000
    209      -8.6219      1.00000
    210      -8.5996      1.00000
    211      -8.5929      1.00000
    212      -8.5478      1.00000
    213      -8.5265      1.00000
    214      -8.5000      1.00000
    215      -8.4240      1.00000
    216      -8.3177      1.00000
    217      -8.2482      1.00000
    218      -8.1796      1.00000
    219      -8.0138      1.00000
    220      -7.7899      1.00000
    221      -7.7430      1.00000
    222      -7.7088      1.00000
    223      -7.5726      1.00000
    224      -7.4826      1.00000
    225      -7.3922      1.00000
    226      -7.3000      1.00000
    227      -7.2565      1.00000
    228      -7.1764      1.00000
    229      -7.1554      1.00000
    230      -7.0372      1.00000
    231      -6.9264      1.00000
    232      -6.8768      1.00000
    233      -6.8617      1.00000
    234      -6.7610      1.00000
    235      -6.7454      1.00000
    236      -6.6626      1.00000
    237      -6.5736      1.00000
    238      -6.5703      1.00000
    239      -6.5469      1.00000
    240      -6.5313      1.00000
    241      -6.5045      1.00000
    242      -6.4423      1.00000
    243      -6.4160      1.00000
    244      -6.3956      1.00000
    245      -6.3815      1.00000
    246      -6.3571      1.00000
    247      -6.3370      1.00000
    248      -6.2992      1.00000
    249      -6.2745      1.00000
    250      -6.2581      1.00000
    251      -6.2541      1.00000
    252      -6.2161      1.00000
    253      -6.1927      1.00000
    254      -6.1517      1.00000
    255      -6.1420      1.00000
    256      -6.1034      1.00000
    257      -6.0720      1.00000
    258      -6.0159      1.00000
    259      -5.9926      1.00000
    260      -5.9566      1.00000
    261      -5.9422      1.00000
    262      -5.8838      1.00000
    263      -5.8164      1.00000
    264      -5.7439      1.00000
    265      -5.7242      1.00000
    266      -5.7073      1.00000
    267      -5.6855      1.00000
    268      -5.6763      1.00000
    269      -5.6500      1.00000
    270      -5.6087      1.00000
    271      -5.5347      1.00000
    272      -5.5125      1.00000
    273      -5.4761      1.00000
    274      -5.4443      1.00000
    275      -5.3381      1.00000
    276      -5.2967      1.00000
    277      -5.2625      1.00000
    278      -5.2339      1.00000
    279      -5.1877      1.00000
    280      -5.1609      1.00000
    281      -5.1454      1.00000
    282      -5.1268      1.00000
    283      -5.0797      1.00000
    284      -5.0709      1.00000
    285      -5.0529      1.00000
    286      -5.0236      1.00000
    287      -5.0078      1.00000
    288      -4.9523      1.00000
    289      -4.9461      1.00000
    290      -4.9337      1.00000
    291      -4.8878      1.00000
    292      -4.8801      1.00000
    293      -4.8502      1.00000
    294      -4.8201      1.00000
    295      -4.8058      1.00000
    296      -4.7812      1.00000
    297      -4.7650      1.00000
    298      -4.7170      1.00000
    299      -4.6942      1.00000
    300      -4.6467      1.00000
    301      -4.6266      1.00000
    302      -4.6070      1.00000
    303      -4.5716      1.00000
    304      -4.5576      1.00000
    305      -4.5319      1.00000
    306      -4.5199      1.00000
    307      -4.4767      1.00000
    308      -4.4695      1.00000
    309      -4.4495      1.00000
    310      -4.4326      1.00000
    311      -4.4129      1.00000
    312      -4.3988      1.00000
    313      -4.3667      1.00000
    314      -4.3330      1.00000
    315      -4.3135      1.00000
    316      -4.2461      1.00000
    317      -4.2287      1.00000
    318      -4.2266      1.00000
    319      -4.1634      1.00000
    320      -4.1364      1.00000
    321      -4.1253      1.00000
    322      -4.0834      1.00000
    323      -4.0686      1.00000
    324      -4.0592      1.00000
    325      -4.0270      1.00000
    326      -3.9957      1.00000
    327      -3.9774      1.00000
    328      -3.9613      1.00000
    329      -3.9478      1.00000
    330      -3.9250      1.00000
    331      -3.9160      1.00000
    332      -3.8960      1.00000
    333      -3.8702      1.00000
    334      -3.8584      1.00000
    335      -3.8285      1.00000
    336      -3.8054      1.00000
    337      -3.7789      1.00000
    338      -3.7374      1.00000
    339      -3.7303      1.00000
    340      -3.6592      1.00000
    341      -3.6480      1.00000
    342      -3.6333      1.00000
    343      -3.6155      1.00000
    344      -3.5997      1.00000
    345      -3.5716      1.00000
    346      -3.5392      1.00000
    347      -3.5128      1.00000
    348      -3.4938      1.00000
    349      -3.4558      1.00000
    350      -3.4391      1.00000
    351      -3.4125      1.00000
    352      -3.3932      1.00000
    353      -3.3280      1.00000
    354      -3.2963      1.00000
    355      -3.2844      1.00000
    356      -3.2468      1.00000
    357      -3.2204      1.00000
    358      -3.2125      1.00000
    359      -3.1481      1.00000
    360      -3.1280      1.00000
    361      -3.1181      1.00000
    362      -3.0884      1.00000
    363      -3.0411      1.00000
    364      -3.0322      1.00000
    365      -3.0197      1.00000
    366      -2.9772      1.00000
    367      -2.9531      1.00000
    368      -2.9394      1.00000
    369      -2.8760      1.00000
    370      -2.8296      1.00000
    371      -2.8061      1.00000
    372      -2.7373      1.00000
    373      -2.5568      1.00000
    374      -2.4731      1.00000
    375      -2.2770      1.00000
    376      -2.2130      1.00000
    377      -2.1544      1.00000
    378      -2.0478      1.00000
    379      -2.0170      1.00000
    380      -1.9628      1.00000
    381       0.6580      1.00000
    382       0.6811      1.00000
    383       0.7042      1.00000
    384       0.7310      1.00000
    385       0.7443      1.00000
    386       1.4930      1.00000
    387       3.6239      0.00000
    388       4.3390      0.00000
    389       4.4514      0.00000
    390       4.7343      0.00000
    391       4.9059      0.00000
    392       5.0091      0.00000
    393       5.0406      0.00000
    394       5.0936      0.00000
    395       5.4164      0.00000
    396       5.4585      0.00000
    397       5.4777      0.00000
    398       5.5598      0.00000
    399       5.7423      0.00000
    400       5.7724      0.00000
    401       5.8948      0.00000
    402       5.9073      0.00000
    403       5.9604      0.00000
    404       6.0106      0.00000
    405       6.0409      0.00000
    406       6.0753      0.00000
    407       6.2080      0.00000
    408       6.2360      0.00000
    409       6.4088      0.00000
    410       6.4267      0.00000
    411       6.4960      0.00000
    412       6.5677      0.00000
    413       6.5999      0.00000
    414       6.6640      0.00000
    415       6.7242      0.00000
    416       6.7797      0.00000
    417       6.8171      0.00000
    418       6.8566      0.00000
    419       6.8599      0.00000
    420       6.8955      0.00000
    421       6.9128      0.00000
    422       6.9701      0.00000
    423       6.9837      0.00000
    424       7.0165      0.00000
    425       7.0372      0.00000
    426       7.0826      0.00000
    427       7.1141      0.00000
    428       7.1350      0.00000
    429       7.1671      0.00000
    430       7.1921      0.00000
    431       7.2047      0.00000
    432       7.2300      0.00000
    433       7.2770      0.00000
    434       7.2908      0.00000
    435       7.3204      0.00000
    436       7.3393      0.00000
    437       7.3538      0.00000
    438       7.3867      0.00000
    439       7.4365      0.00000
    440       7.4627      0.00000
    441       7.4652      0.00000
    442       7.4947      0.00000
    443       7.5154      0.00000
    444       7.5512      0.00000
    445       7.5845      0.00000
    446       7.6070      0.00000
    447       7.6322      0.00000
    448       7.6422      0.00000
    449       7.7090      0.00000
    450       7.7242      0.00000
    451       7.7703      0.00000
    452       7.7714      0.00000
    453       7.8118      0.00000
    454       7.8242      0.00000
    455       7.8573      0.00000
    456       7.8844      0.00000
    457       7.9270      0.00000
    458       7.9404      0.00000
    459       7.9872      0.00000
    460       7.9894      0.00000
    461       8.0213      0.00000
    462       8.0376      0.00000
    463       8.0571      0.00000
    464       8.0887      0.00000
    465       8.0916      0.00000
    466       8.1643      0.00000
    467       8.1950      0.00000
    468       8.2128      0.00000
    469       8.2446      0.00000
    470       8.2760      0.00000
    471       8.2931      0.00000
    472       8.3195      0.00000
    473       8.3441      0.00000
    474       8.3781      0.00000
    475       8.3993      0.00000
    476       8.4316      0.00000
    477       8.4783      0.00000
    478       8.5058      0.00000
    479       8.5278      0.00000
    480       8.5837      0.00000
    481       8.6033      0.00000
    482       8.6305      0.00000
    483       8.6507      0.00000
    484       8.6792      0.00000
    485       8.7244      0.00000
    486       8.7367      0.00000
    487       8.7633      0.00000
    488       8.8305      0.00000
    489       8.8355      0.00000
    490       8.9054      0.00000
    491       8.9187      0.00000
    492       8.9706      0.00000
    493       8.9921      0.00000
    494       9.0090      0.00000
    495       9.0411      0.00000
    496       9.0799      0.00000
    497       9.0904      0.00000
    498       9.1145      0.00000
    499       9.1438      0.00000
    500       9.1749      0.00000
    501       9.1932      0.00000
    502       9.2574      0.00000
    503       9.2727      0.00000
    504       9.3077      0.00000
    505       9.3606      0.00000
    506       9.3723      0.00000
    507       9.3805      0.00000
    508       9.4596      0.00000
    509       9.4634      0.00000
    510       9.5203      0.00000
    511       9.5449      0.00000
    512       9.5884      0.00000
    513       9.6448      0.00000
    514       9.6648      0.00000
    515       9.6708      0.00000
    516       9.7204      0.00000
    517       9.7942      0.00000
    518       9.8036      0.00000
    519       9.8746      0.00000
    520       9.8914      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
-79.974  15.777 -16.166  -0.006   0.017   0.029  -0.005   0.015
 15.777   3.761  -6.487   0.001  -0.003  -0.004   0.000  -0.002
-16.166  -6.487  15.923   0.003   0.016  -0.018   0.002   0.012
 -0.006   0.001   0.003 -72.338   0.002   0.007 -63.093   0.004
  0.017  -0.003   0.016   0.002 -72.328   0.009   0.004 -63.078
  0.029  -0.004  -0.018   0.007   0.009 -72.333   0.004   0.000
 -0.005   0.000   0.002 -63.093   0.004   0.004 -55.078   0.005
  0.015  -0.002   0.012   0.004 -63.078   0.000   0.005 -55.060
  0.024  -0.003  -0.011   0.004   0.000 -63.078   0.002  -0.005
 -0.001   0.002  -0.007   9.147  -0.018   0.026   5.511  -0.020
  0.011   0.000  -0.004  -0.018   9.090   0.079  -0.020   5.449
  0.008  -0.006   0.026   0.026   0.079   9.043   0.028   0.085
  0.007  -0.014   0.015   0.040  -0.002  -0.003   0.037  -0.002
  0.004   0.010  -0.012   0.003  -0.004  -0.002   0.002  -0.004
  0.005   0.002  -0.004   0.006   0.003  -0.024   0.006   0.001
  0.005  -0.041   0.047  -0.002   0.029   0.015  -0.002   0.027
  0.005   0.028  -0.033   0.011   0.006   0.031   0.011   0.006
 -0.025   0.006   0.027  -0.024   0.001   0.003  -0.021   0.001
  0.012  -0.004  -0.018  -0.004   0.003   0.001  -0.004   0.003
 -0.001  -0.001  -0.001  -0.003  -0.005   0.015  -0.002  -0.004
 -0.064   0.019   0.079   0.001  -0.019  -0.010   0.001  -0.017
  0.037  -0.012  -0.052  -0.005  -0.003  -0.021  -0.004  -0.002
  0.041   0.016  -0.009  -0.010  -0.001   0.002  -0.013  -0.001
 -0.027  -0.013   0.007   0.013   0.002  -0.001   0.013   0.002
 -0.003  -0.002   0.002  -0.002   0.014   0.004  -0.003   0.014
  0.119   0.051  -0.029  -0.001  -0.011   0.016  -0.001  -0.014
 -0.078  -0.036   0.019  -0.003   0.002  -0.009  -0.005   0.001
  0.002   0.001  -0.002   0.015   0.004  -0.011   0.012   0.003
 -0.001  -0.001  -0.001  -0.017  -0.009   0.011  -0.012  -0.007
  0.001   0.000  -0.002   0.005   0.007  -0.000   0.004   0.006
 -0.002  -0.001  -0.001  -0.005  -0.003   0.019  -0.004  -0.002
 -0.002  -0.001  -0.000  -0.000  -0.025   0.004  -0.000  -0.019
  0.003   0.002   0.001  -0.001   0.022  -0.029  -0.001   0.017
 -0.002  -0.001   0.000   0.004  -0.005   0.022   0.003  -0.004
 -0.005  -0.002  -0.002  -0.020  -0.011   0.018  -0.025  -0.011
  0.003  -0.000   0.001   0.018   0.017  -0.024   0.025   0.019
 -0.003  -0.001  -0.001  -0.009  -0.013   0.004  -0.011  -0.014
  0.004   0.000   0.002   0.009   0.008  -0.030   0.010   0.007
  0.004   0.000   0.001   0.004   0.036  -0.017   0.003   0.044
 -0.007  -0.000  -0.002  -0.003  -0.042   0.052  -0.001  -0.046
  0.004   0.001   0.001   0.001   0.014  -0.039  -0.002   0.014
 pseudopotential strength for first ion, spin component:           2
-80.015  15.797 -16.151  -0.008   0.011   0.041  -0.007   0.009
 15.797   3.735  -6.568   0.002   0.002  -0.011   0.002   0.002
-16.151  -6.568  15.472  -0.003  -0.003   0.017  -0.002   0.000
 -0.008   0.002  -0.003 -72.408   0.014  -0.003 -63.143   0.012
  0.011   0.002  -0.003   0.014 -72.350  -0.018   0.012 -63.094
  0.041  -0.011   0.017  -0.003  -0.018 -72.339  -0.003  -0.015
 -0.007   0.002  -0.002 -63.143   0.012  -0.003 -55.117   0.010
  0.009   0.002   0.000   0.012 -63.094  -0.015   0.010 -55.076
  0.037  -0.011   0.007  -0.003  -0.015 -63.084  -0.002  -0.012
 -0.008  -0.001   0.004   9.102   0.007  -0.003   5.454   0.005
 -0.010  -0.009   0.028   0.007   9.135  -0.010   0.005   5.481
  0.049   0.008  -0.044  -0.003  -0.010   9.137  -0.001  -0.004
 -0.004   0.001  -0.013   0.040  -0.001  -0.006   0.035  -0.001
  0.016  -0.003   0.011   0.003  -0.006  -0.001   0.003  -0.005
  0.015  -0.004   0.006   0.005   0.005  -0.023   0.004   0.005
 -0.021   0.004  -0.038  -0.001   0.038   0.006  -0.001   0.031
  0.039  -0.007   0.031   0.008   0.001   0.037   0.008   0.002
 -0.001  -0.004   0.019  -0.031  -0.002   0.010  -0.030  -0.001
 -0.011   0.004  -0.013  -0.002   0.007  -0.002   0.000   0.006
 -0.015   0.003   0.001  -0.002  -0.004   0.016  -0.002  -0.002
  0.003  -0.012   0.051  -0.002  -0.039   0.009  -0.001  -0.035
 -0.024   0.011  -0.037  -0.002   0.005  -0.037  -0.003   0.003
  0.004   0.008  -0.005   0.024   0.005  -0.012   0.020   0.005
  0.007  -0.006   0.005  -0.004  -0.009   0.005  -0.004  -0.008
  0.014  -0.000   0.002   0.000  -0.002  -0.012  -0.000  -0.002
  0.007   0.025  -0.016   0.005   0.042  -0.025   0.005   0.038
  0.013  -0.018   0.014  -0.003  -0.011   0.038  -0.004  -0.011
  0.003   0.000  -0.009   0.004  -0.001   0.001   0.003  -0.001
 -0.002  -0.000   0.008  -0.003   0.001  -0.000  -0.002   0.001
  0.001   0.000  -0.004   0.001   0.000   0.001   0.001   0.000
 -0.003  -0.000   0.010  -0.001   0.001   0.001  -0.001   0.001
 -0.003  -0.000   0.009   0.001  -0.002  -0.002   0.001  -0.000
  0.005   0.000  -0.017  -0.002   0.001   0.001  -0.002  -0.000
 -0.003  -0.000   0.009   0.002   0.001   0.001   0.001   0.001
 -0.005  -0.005   0.001  -0.021   0.006  -0.006  -0.019   0.005
  0.003   0.004  -0.000   0.013  -0.006   0.003   0.013  -0.004
 -0.003  -0.002   0.001  -0.010  -0.005  -0.004  -0.008  -0.004
  0.004   0.005  -0.001   0.004  -0.013  -0.000   0.004  -0.010
  0.005   0.005  -0.001  -0.004   0.006   0.011  -0.004   0.008
 -0.008  -0.008   0.001   0.013  -0.001  -0.008   0.011  -0.003
  0.005   0.005  -0.000  -0.007  -0.009  -0.007  -0.007  -0.007
 total augmentation occupancy for first ion, spin component:           1
  2.002   0.007   0.005  -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
  0.007   1.062  -0.001   0.011   0.052  -0.138  -0.011  -0.056   0.147   0.001   0.002  -0.005   0.059  -0.048  -0.005   0.188
  0.005  -0.001   0.000  -0.000  -0.001   0.002   0.000   0.001  -0.001  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.011  -0.000   2.007   0.042  -0.070  -0.027  -0.045   0.075   0.002   0.001  -0.002   0.040  -0.004   0.020  -0.022
 -0.000   0.052  -0.001   0.042   2.127  -0.188  -0.045  -0.155   0.200   0.001   0.005  -0.005  -0.020   0.016  -0.007  -0.042
  0.001  -0.138   0.002  -0.070  -0.188   2.291   0.075   0.200  -0.330  -0.002  -0.005   0.009   0.034  -0.019  -0.026   0.098
  0.000  -0.011   0.000  -0.027  -0.045   0.075   0.054   0.048  -0.081  -0.001  -0.001   0.002  -0.044   0.004  -0.022   0.024
  0.000  -0.056   0.001  -0.045  -0.155   0.200   0.048   0.191  -0.212  -0.001  -0.005   0.005   0.022  -0.017   0.008   0.045
 -0.001   0.147  -0.001   0.075   0.200  -0.330  -0.081  -0.212   0.377   0.002   0.005  -0.010  -0.036   0.021   0.028  -0.106
 -0.000   0.001  -0.000   0.002   0.001  -0.002  -0.001  -0.001   0.002   0.000   0.000  -0.000   0.002  -0.001   0.001  -0.001
 -0.000   0.002  -0.000   0.001   0.005  -0.005  -0.001  -0.005   0.005   0.000   0.000  -0.000  -0.001   0.000  -0.001  -0.001
  0.000  -0.005   0.000  -0.002  -0.005   0.009   0.002   0.005  -0.010  -0.000  -0.000   0.000   0.001  -0.001  -0.001   0.003
  0.000   0.059  -0.000   0.040  -0.020   0.034  -0.044   0.022  -0.036   0.002  -0.001   0.001   1.995   0.004  -0.001  -0.015
 -0.000  -0.048   0.000  -0.004   0.016  -0.019   0.004  -0.017   0.021  -0.001   0.000  -0.001   0.004   2.001   0.003   0.010
  0.000  -0.005   0.000   0.020  -0.007  -0.026  -0.022   0.008   0.028   0.001  -0.001  -0.001  -0.001   0.003   2.003   0.001
  0.000   0.188  -0.000  -0.022  -0.042   0.098   0.024   0.045  -0.106  -0.001  -0.001   0.003  -0.015   0.010   0.001   1.963
 -0.000  -0.133   0.000   0.046   0.041  -0.032  -0.051  -0.045   0.034   0.002   0.001  -0.000   0.007  -0.009  -0.006   0.030
  0.000  -0.004  -0.000   0.004   0.005  -0.009  -0.005  -0.005   0.009   0.000   0.000  -0.000  -0.006   0.000   0.001   0.000
 -0.000   0.001   0.000  -0.002  -0.005   0.005   0.002   0.005  -0.005  -0.000  -0.000   0.000   0.000  -0.008  -0.002   0.000
  0.000  -0.002   0.000   0.000  -0.001  -0.001  -0.000   0.001   0.001   0.000  -0.000  -0.000   0.001  -0.002  -0.008   0.001
  0.001  -0.008  -0.000   0.005   0.018  -0.023  -0.005  -0.020   0.024   0.000   0.000  -0.001   0.000   0.000   0.001  -0.009
 -0.000   0.005   0.000  -0.003  -0.010   0.016   0.003   0.010  -0.018  -0.000  -0.000   0.000   0.001   0.001   0.002   0.000
  0.000  -0.000  -0.000   0.001   0.001  -0.001  -0.001  -0.001   0.001   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000  -0.000  -0.001   0.001   0.000   0.001  -0.001  -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  -0.001   0.000
  0.000  -0.001  -0.000   0.001   0.003  -0.003  -0.001  -0.003   0.003   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.001
 -0.000   0.001   0.000  -0.000  -0.001   0.003   0.000   0.001  -0.003  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000
 -0.001  -0.001   0.000  -0.004  -0.003   0.006   0.002   0.003  -0.005  -0.000  -0.000   0.000  -0.005  -0.001   0.001   0.000
  0.000  -0.000  -0.000   0.005   0.005  -0.005  -0.002  -0.004   0.004   0.000   0.000  -0.000   0.000  -0.004   0.000  -0.001
 -0.000  -0.001   0.000  -0.001  -0.002   0.000   0.000   0.001  -0.001  -0.000  -0.000   0.000   0.003   0.002   0.001   0.000
  0.001   0.000  -0.000   0.002   0.004  -0.008  -0.001  -0.004   0.006   0.000   0.000  -0.000  -0.001  -0.000   0.001   0.003
  0.001   0.000  -0.000   0.001   0.008  -0.004  -0.001  -0.005   0.004   0.000   0.000  -0.000  -0.001   0.001  -0.004  -0.000
 -0.001  -0.000   0.000  -0.002  -0.009   0.013   0.002   0.007  -0.010  -0.000  -0.000   0.000  -0.000  -0.001  -0.000  -0.002
  0.001   0.001  -0.000  -0.001   0.003  -0.007  -0.000  -0.003   0.005   0.000   0.000  -0.000  -0.002  -0.001  -0.002  -0.001
 -0.000   0.000   0.000  -0.001  -0.000   0.001   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   0.001   0.001  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.001   0.000  -0.000
 -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000  -0.000   0.000   0.001  -0.001  -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   0.002  -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  -0.001   0.002   0.000   0.000  -0.001  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.001
  0.000  -0.000  -0.000  -0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -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   0.001
 -0.000  -0.789   0.001  -0.053  -0.149   0.301   0.058   0.163  -0.328  -0.002  -0.005   0.009   0.059  -0.049  -0.018   0.187
  0.000   0.001  -0.000   0.000   0.000  -0.001  -0.000  -0.000   0.001   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.001
 -0.000  -0.053   0.000  -0.008  -0.010   0.019   0.007   0.012  -0.022  -0.000  -0.000   0.000   0.049  -0.023   0.002   0.008
 -0.000  -0.149   0.000  -0.010  -0.033   0.053   0.012   0.039  -0.063  -0.000  -0.001   0.001   0.009  -0.016  -0.020   0.079
  0.000   0.301  -0.001   0.019   0.053  -0.105  -0.022  -0.063   0.121   0.000   0.001  -0.003  -0.024   0.010  -0.018  -0.065
  0.000   0.058  -0.000   0.007   0.012  -0.022  -0.005  -0.015   0.026   0.000   0.000  -0.001  -0.053   0.025  -0.002  -0.009
  0.000   0.163  -0.000   0.012   0.039  -0.063  -0.015  -0.046   0.075   0.000   0.001  -0.002  -0.010   0.017   0.022  -0.086
 -0.000  -0.328   0.001  -0.022  -0.063   0.121   0.026   0.075  -0.138  -0.001  -0.002   0.004   0.026  -0.011   0.019   0.070
 -0.000  -0.002   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.001  -0.000  -0.000   0.000   0.002  -0.001   0.000   0.000
 -0.000  -0.005   0.000  -0.000  -0.001   0.001   0.000   0.001  -0.002  -0.000  -0.000   0.000   0.000  -0.001  -0.001   0.003
  0.000   0.009  -0.000   0.000   0.001  -0.003  -0.001  -0.002   0.004   0.000   0.000  -0.000  -0.001   0.000  -0.001  -0.002
  0.000   0.059  -0.000   0.049   0.009  -0.024  -0.053  -0.010   0.026   0.002   0.000  -0.001   0.002   0.003   0.001  -0.011
 -0.000  -0.049   0.000  -0.023  -0.016   0.010   0.025   0.017  -0.011  -0.001  -0.001   0.000   0.003   0.002  -0.001   0.010
 -0.000  -0.018   0.000   0.002  -0.020  -0.018  -0.002   0.022   0.019   0.000  -0.001  -0.001   0.001  -0.001   0.004   0.004
  0.001   0.187  -0.001   0.008   0.079  -0.065  -0.009  -0.086   0.070   0.000   0.003  -0.002  -0.011   0.010   0.004  -0.030
 -0.000  -0.135   0.001  -0.003  -0.022   0.071   0.003   0.024  -0.077  -0.000  -0.001   0.003   0.008  -0.007  -0.002   0.027
  0.000  -0.004   0.000  -0.001  -0.001   0.001   0.001   0.001  -0.001  -0.000  -0.000   0.000  -0.009   0.002  -0.001   0.001
 -0.000   0.003  -0.000   0.001   0.001  -0.001  -0.000  -0.001   0.001   0.000   0.000  -0.000   0.002  -0.007  -0.000  -0.000
 -0.000   0.002  -0.000   0.000   0.001  -0.000  -0.000  -0.001   0.001   0.000   0.000  -0.000  -0.001  -0.000  -0.009   0.001
  0.001  -0.011   0.000  -0.001  -0.003   0.004   0.001   0.002  -0.003  -0.000  -0.000   0.000   0.001  -0.000   0.001  -0.007
 -0.000   0.008  -0.000   0.000   0.001  -0.003  -0.000  -0.001   0.003   0.000   0.000  -0.000  -0.001   0.002   0.002  -0.001
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.001   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  -0.001  -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
 -0.001  -0.001   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   0.001
  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  -0.001
  0.000   0.002  -0.000  -0.003   0.001   0.000  -0.000  -0.001   0.001  -0.000   0.000  -0.000  -0.004   0.000  -0.000  -0.001
 -0.000  -0.002   0.000   0.003   0.000   0.000   0.000   0.001  -0.001  -0.000  -0.000   0.000   0.002  -0.004  -0.000   0.001
  0.000   0.001  -0.000  -0.001  -0.001  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.001   0.002   0.001  -0.000
 -0.000  -0.003   0.000   0.000  -0.001  -0.001   0.000   0.001  -0.001  -0.000  -0.000   0.000   0.000  -0.001   0.002   0.003
 -0.000  -0.003   0.000  -0.001   0.003   0.002   0.000   0.001  -0.001  -0.000  -0.000   0.000   0.000  -0.000  -0.004   0.003
  0.001   0.004  -0.000   0.001  -0.001   0.001  -0.000  -0.001   0.002   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.005
 -0.000  -0.002   0.000  -0.001  -0.000  -0.002   0.000   0.001  -0.001  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.001
  0.000   0.000  -0.000  -0.001   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.001   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   0.001   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


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


    FORLOC:  cpu time      0.0077: real time      0.0077
    FORNL :  cpu time      0.2575: real time      0.2581
    STRESS:  cpu time      2.7121: real time      2.7197
    FORCOR:  cpu time      0.3863: real time      0.3873
    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  1030.48269  1030.48269  1030.48269
  Ewald    -856.39640   -49.17267 -7379.97752 -1121.99499 -1698.64818 -3168.09221
  Hartree 22044.88462 22874.38670 16581.73800 -1042.13431 -1601.78919 -2931.35369
  E(xc)   -4579.28148 -4579.81958 -4579.60561     0.52076     0.05899     0.26048
  Local  -36616.34276-38246.54691-24616.90618  2152.63170  3301.10086  6095.59421
  n-local   430.26881   435.12727   420.30186    -3.91999    -0.46450    -2.58052
  augment  3756.93420  3755.66389  3755.02528     2.68335    -0.20532     1.18159
  Kinetic 14789.59806 14779.83091 14788.75083    12.17225    -0.00637     4.87967
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.14774    -0.04771    -0.19064    -0.04124     0.04629    -0.11047
  in kB       0.10656    -0.03441    -0.13751    -0.02974     0.03339    -0.07968
  external pressure =       -0.02 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2221.33
      direct lattice vectors                 reciprocal lattice vectors
    13.883801572  0.035961552  0.095987767     0.071924173  0.041418574 -0.000733653
    -6.912024108 12.002725696 -0.007948669    -0.000213243  0.083191394 -0.000323631
     0.105800128  0.052053144 13.310862162    -0.000518790 -0.000249001  0.075131711

  length of vectors
    13.884179953 13.850688236 13.311384402     0.083000742  0.083192297  0.075133915


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.104E+04 0.256E+03 -.243E+03   0.105E+04 -.257E+03 0.241E+03   -.715E+01 0.107E+01 0.232E+01
   -.285E+01 -.122E+03 -.342E+03   0.134E+02 0.123E+03 0.341E+03   -.106E+02 -.812E+00 0.755E+00
   -.123E+03 -.319E+03 -.173E+03   0.128E+03 0.326E+03 0.175E+03   -.463E+01 -.773E+01 -.224E+01
   0.367E+01 -.146E+03 -.379E+03   -.108E+02 0.140E+03 0.380E+03   0.713E+01 0.615E+01 -.957E+00
   -.334E+03 0.151E+02 -.256E+03   0.323E+03 -.152E+02 0.253E+03   0.112E+02 0.103E+00 0.276E+01
   0.245E+03 0.607E+01 0.306E+03   -.254E+03 -.568E+01 -.309E+03   0.932E+01 -.388E+00 0.243E+01
   0.209E+03 -.977E+02 0.321E+03   -.217E+03 0.982E+02 -.322E+03   0.858E+01 -.502E+00 0.829E+00
   0.282E+03 0.164E+03 0.410E+03   -.276E+03 -.154E+03 -.407E+03   -.554E+01 -.976E+01 -.337E+01
   0.449E+02 0.251E+03 0.303E+03   -.409E+02 -.241E+03 -.302E+03   -.401E+01 -.990E+01 -.992E+00
   -.119E+03 -.196E+03 -.186E+03   0.113E+03 0.205E+03 0.188E+03   0.574E+01 -.880E+01 -.180E+01
   0.309E+03 0.557E+02 -.243E+03   -.306E+03 -.563E+02 0.246E+03   -.324E+01 0.619E+00 -.312E+01
   -.106E+03 -.346E+03 0.227E+03   0.110E+03 0.342E+03 -.232E+03   -.388E+01 0.390E+01 0.453E+01
   0.241E+03 0.146E+02 -.108E+03   -.240E+03 -.203E+02 0.111E+03   -.102E+01 0.584E+01 -.221E+01
   0.805E+02 -.180E+03 0.165E+03   -.921E+02 0.181E+03 -.169E+03   0.116E+02 -.831E+00 0.395E+01
   -.160E+03 -.243E+03 0.241E+03   0.170E+03 0.239E+03 -.247E+03   -.955E+01 0.422E+01 0.647E+01
   0.172E+03 -.110E+03 0.263E+03   -.182E+03 0.114E+03 -.268E+03   0.976E+01 -.447E+01 0.522E+01
   0.173E+03 -.398E+02 0.280E+03   -.173E+03 0.444E+02 -.282E+03   -.104E+00 -.458E+01 0.176E+01
   0.176E+03 -.729E+02 -.131E+03   -.180E+03 0.677E+02 0.135E+03   0.411E+01 0.520E+01 -.397E+01
   -.127E+03 0.223E+03 -.200E+03   0.126E+03 -.220E+03 0.200E+03   0.732E+00 -.363E+01 0.353E+00
   -.151E+02 -.194E+03 -.279E+03   0.171E+02 0.204E+03 0.284E+03   -.203E+01 -.100E+02 -.559E+01
   0.108E+03 0.197E+03 0.148E+03   -.107E+03 -.197E+03 -.148E+03   -.131E+01 0.612E+00 0.307E+00
   -.448E+02 0.880E+02 -.382E+02   0.430E+02 -.864E+02 0.377E+02   0.173E+01 -.162E+01 0.524E+00
   -.218E+02 -.226E+03 -.205E+03   0.219E+02 0.237E+03 0.211E+03   -.118E+00 -.108E+02 -.550E+01
   0.162E+02 0.122E+03 0.105E+03   -.171E+02 -.116E+03 -.102E+03   0.896E+00 -.651E+01 -.341E+01
   -.101E+03 0.812E+01 -.927E+02   0.990E+02 -.478E+01 0.896E+02   0.185E+01 -.347E+01 0.333E+01
   -.851E+01 -.277E+02 0.357E+02   0.719E+01 0.289E+02 -.343E+02   0.139E+01 -.127E+01 -.153E+01
   -.316E+01 0.136E+03 0.961E+02   -.815E-01 -.135E+03 -.947E+02   0.343E+01 -.141E+01 -.145E+01
   -.362E+02 0.768E+02 0.809E+02   0.379E+02 -.714E+02 -.782E+02   -.187E+01 -.568E+01 -.274E+01
   -.979E+02 -.557E+01 -.118E+03   0.929E+02 0.863E+01 0.115E+03   0.525E+01 -.324E+01 0.327E+01
   -.122E+03 0.543E+02 -.827E+02   0.117E+03 -.503E+02 0.789E+02   0.566E+01 -.414E+01 0.397E+01
   0.117E+03 0.134E+01 0.784E+02   -.117E+03 -.168E+01 -.780E+02   0.322E-01 0.322E+00 -.596E+00
   -.151E+03 -.230E+02 0.684E+02   0.151E+03 0.197E+02 -.660E+02   -.666E-01 0.337E+01 -.248E+01
   0.112E+03 0.105E+03 -.103E+03   -.113E+03 -.107E+03 0.101E+03   0.525E+00 0.206E+01 0.237E+01
   0.537E+02 -.640E+02 -.111E+03   -.543E+02 0.649E+02 0.112E+03   0.565E+00 -.956E+00 -.327E+00
   0.360E+02 0.823E+02 -.718E+02   -.324E+02 -.816E+02 0.707E+02   -.379E+01 -.744E+00 0.122E+01
   -.139E+03 -.629E+02 0.100E+03   0.139E+03 0.572E+02 -.977E+02   -.733E-01 0.600E+01 -.289E+01
   0.107E+03 0.110E+03 0.181E+02   -.104E+03 -.112E+03 -.198E+02   -.298E+01 0.176E+01 0.183E+01
   -.120E+03 0.120E+03 -.310E+03   0.137E+03 -.103E+03 0.337E+03   -.165E+02 -.170E+02 -.266E+02
   0.120E+02 0.218E+03 -.383E+03   -.381E+01 -.213E+03 0.414E+03   -.826E+01 -.490E+01 -.308E+02
   0.162E+03 -.218E+03 -.343E+03   -.172E+03 0.231E+03 0.355E+03   0.107E+02 -.138E+02 -.128E+02
   -.116E+03 0.717E+01 0.326E+03   0.113E+03 0.201E+02 -.351E+03   0.339E+01 -.274E+02 0.242E+02
   0.218E+03 -.253E+03 0.378E+03   -.227E+03 0.273E+03 -.393E+03   0.876E+01 -.198E+02 0.147E+02
   0.596E+02 -.242E+03 -.266E+03   -.724E+02 0.259E+03 0.278E+03   0.128E+02 -.170E+02 -.117E+02
   -.164E+03 -.197E+02 0.284E+03   0.160E+03 0.461E+02 -.307E+03   0.359E+01 -.265E+02 0.236E+02
   -.868E+02 -.187E+03 -.210E+03   0.633E+02 0.203E+03 0.223E+03   0.235E+02 -.161E+02 -.134E+02
   0.152E+03 -.109E+03 0.159E+03   -.176E+03 0.998E+02 -.167E+03   0.250E+02 0.926E+01 0.819E+01
   0.125E+03 -.195E+03 0.336E+03   -.133E+03 0.213E+03 -.349E+03   0.733E+01 -.183E+02 0.134E+02
   -.359E+02 0.129E+03 -.223E+03   0.452E+02 -.118E+03 0.253E+03   -.938E+01 -.103E+02 -.300E+02
   -.138E+03 0.337E+02 0.311E+03   0.138E+03 -.121E+02 -.336E+03   -.521E+00 -.217E+02 0.254E+02
   0.490E+02 0.100E+03 -.322E+03   -.698E+02 -.848E+02 0.347E+03   0.208E+02 -.154E+02 -.247E+02
   -.159E+03 0.116E+03 0.341E+03   0.146E+03 -.118E+03 -.371E+03   0.127E+02 0.258E+01 0.298E+02
   0.244E+02 0.101E+03 -.302E+03   -.438E+02 -.845E+02 0.328E+03   0.195E+02 -.170E+02 -.268E+02
   0.141E+03 0.180E+03 0.292E+03   -.122E+03 -.185E+03 -.319E+03   -.189E+02 0.482E+01 0.269E+02
   0.176E+03 0.424E+02 -.282E+03   -.175E+03 -.644E+02 0.301E+03   -.740E+00 0.221E+02 -.189E+02
   -.186E+03 0.606E+02 0.348E+03   0.173E+03 -.625E+02 -.378E+03   0.135E+02 0.195E+01 0.303E+02
   -.208E+03 -.407E+03 0.763E+02   0.217E+03 0.427E+03 -.814E+02   -.972E+01 -.204E+02 0.512E+01
   0.531E+02 -.324E+03 0.200E+02   -.394E+02 0.343E+03 -.431E+02   -.138E+02 -.189E+02 0.231E+02
   0.374E+03 0.324E+02 -.105E+03   -.401E+03 -.126E+02 0.107E+03   0.274E+02 -.199E+02 -.185E+01
   -.178E+03 0.290E+03 0.332E+02   0.198E+03 -.323E+03 -.370E+02   -.200E+02 0.331E+02 0.387E+01
   -.120E+03 -.504E+03 0.778E+02   0.122E+03 0.528E+03 -.825E+02   -.216E+01 -.248E+02 0.465E+01
   0.449E+03 -.109E+03 -.438E+02   -.471E+03 0.121E+03 0.507E+02   0.226E+02 -.128E+02 -.693E+01
   -.202E+03 0.199E+03 -.153E+02   0.222E+03 -.230E+03 0.122E+02   -.204E+02 0.316E+02 0.313E+01
   0.445E+03 -.162E+03 -.887E+01   -.469E+03 0.172E+03 0.126E+02   0.240E+02 -.109E+02 -.371E+01
   -.186E+03 0.346E+03 -.433E+02   0.185E+03 -.381E+03 0.374E+02   0.819E+00 0.347E+02 0.592E+01
   0.214E+03 -.390E+03 0.227E+02   -.224E+03 0.409E+03 -.234E+02   0.105E+02 -.193E+02 0.610E+00
   -.222E+03 0.362E+02 -.292E+03   0.243E+03 -.433E+02 0.301E+03   -.210E+02 0.708E+01 -.888E+01
   0.272E+03 -.244E+03 -.633E+01   -.270E+03 0.275E+03 0.177E+02   -.173E+01 -.314E+02 -.114E+02
   0.191E+03 -.382E+03 -.415E+02   -.202E+03 0.402E+03 0.426E+02   0.116E+02 -.194E+02 -.109E+01
   -.320E+03 -.899E+02 -.875E+02   0.351E+03 0.978E+02 0.107E+03   -.320E+02 -.794E+01 -.195E+02
   -.415E+03 0.723E+02 -.192E+03   0.443E+03 -.584E+02 0.202E+03   -.288E+02 -.140E+02 -.959E+01
   0.210E+03 0.375E+03 0.280E+03   -.238E+03 -.393E+03 -.290E+03   0.282E+02 0.180E+02 0.952E+01
   0.204E+03 0.305E+03 0.989E+02   -.236E+03 -.317E+03 -.103E+03   0.327E+02 0.118E+02 0.383E+01
   0.805E+02 0.386E+03 0.155E+03   -.106E+03 -.408E+03 -.160E+03   0.252E+02 0.214E+02 0.468E+01
   -.469E+02 -.859E+02 -.363E+03   0.251E+02 0.891E+02 0.389E+03   0.219E+02 -.318E+01 -.267E+02
   -.115E+03 -.960E+02 -.515E+03   0.126E+03 0.996E+02 0.541E+03   -.111E+02 -.357E+01 -.264E+02
   0.208E+03 0.618E+02 -.357E+03   -.207E+03 -.848E+02 0.384E+03   -.110E+01 0.231E+02 -.272E+02
   0.204E+03 0.259E+03 0.319E+03   -.191E+03 -.278E+03 -.339E+03   -.131E+02 0.189E+02 0.195E+02
   -.174E+03 -.157E+03 0.315E+03   0.195E+03 0.146E+03 -.341E+03   -.211E+02 0.114E+02 0.262E+02
   0.218E+03 0.123E+03 -.168E+03   -.219E+03 -.148E+03 0.195E+03   0.122E+01 0.249E+02 -.271E+02
   0.520E+02 0.136E+03 0.267E+03   -.302E+02 -.146E+03 -.285E+03   -.219E+02 0.104E+02 0.187E+02
   0.120E+03 0.107E+02 -.320E+03   -.117E+03 -.324E+02 0.346E+03   -.247E+01 0.217E+02 -.263E+02
   -.581E+02 0.981E+02 0.219E+03   0.528E+02 -.754E+02 -.241E+03   0.529E+01 -.228E+02 0.225E+02
   -.145E+03 -.139E+03 0.345E+03   0.165E+03 0.125E+03 -.373E+03   -.210E+02 0.140E+02 0.283E+02
   -.145E+03 -.107E+03 -.449E+03   0.154E+03 0.105E+03 0.474E+03   -.896E+01 0.202E+01 -.248E+02
   0.152E+03 0.275E+03 0.305E+03   -.141E+03 -.292E+03 -.324E+03   -.109E+02 0.177E+02 0.195E+02
   0.133E+03 0.696E+02 0.510E+03   -.137E+03 -.787E+02 -.536E+03   0.426E+01 0.910E+01 0.258E+02
   -.206E+03 -.137E+03 -.381E+03   0.212E+03 0.118E+03 0.404E+03   -.627E+01 0.190E+02 -.229E+02
   0.126E+03 0.364E+02 0.496E+03   -.131E+03 -.437E+02 -.522E+03   0.498E+01 0.725E+01 0.263E+02
   0.606E+02 -.833E+02 0.351E+03   -.746E+02 0.682E+02 -.379E+03   0.141E+02 0.151E+02 0.278E+02
   -.975E+02 0.132E+03 -.264E+03   0.117E+03 -.117E+03 0.280E+03   -.196E+02 -.152E+02 -.162E+02
   -.328E+03 -.113E+02 -.304E+03   0.338E+03 -.798E+01 0.327E+03   -.103E+02 0.193E+02 -.230E+02
   0.419E+02 -.391E+02 0.497E+02   -.367E+02 0.304E+02 -.260E+02   -.529E+01 0.872E+01 -.237E+02
   0.192E+02 0.137E+02 0.910E+01   -.136E+02 -.226E+02 -.123E+02   -.560E+01 0.891E+01 0.316E+01
   0.200E+03 0.229E+03 0.461E+02   -.211E+03 -.239E+03 -.201E+02   0.114E+02 0.989E+01 -.261E+02
   -.247E+03 -.122E+03 -.682E+02   0.257E+03 0.126E+03 0.416E+02   -.982E+01 -.436E+01 0.268E+02
   0.169E+03 0.208E+03 0.104E+03   -.177E+03 -.212E+03 -.787E+02   0.838E+01 0.421E+01 -.257E+02
   0.142E+03 0.165E+03 0.588E+02   -.154E+03 -.174E+03 -.347E+02   0.121E+02 0.933E+01 -.242E+02
   -.259E+03 -.167E+01 0.170E+02   0.280E+03 0.443E+01 0.296E+01   -.217E+02 -.275E+01 -.200E+02
   -.248E+03 -.561E+02 -.319E+02   0.255E+03 0.605E+02 0.334E+01   -.700E+01 -.448E+01 0.287E+02
   -.297E+01 -.420E+02 0.329E+02   0.828E+01 0.321E+02 -.319E+02   -.533E+01 0.993E+01 -.963E+00
   0.146E+03 0.582E+02 -.643E+02   -.138E+03 -.591E+02 0.379E+02   -.781E+01 0.898E+00 0.265E+02
   -.281E+02 0.171E+03 0.393E+02   0.393E+02 -.183E+03 -.385E+02   -.113E+02 0.121E+02 -.793E+00
   0.190E+03 0.501E+02 -.894E-01   -.188E+03 -.511E+02 -.250E+02   -.281E+01 0.103E+01 0.252E+02
   0.104E+03 0.112E+02 -.554E+02   -.101E+03 -.117E+02 0.306E+02   -.234E+01 0.454E+00 0.249E+02
   -.144E+03 0.265E+03 -.663E+02   0.153E+03 -.288E+03 0.452E+02   -.875E+01 0.231E+02 0.212E+02
   -.230E+03 0.298E+03 0.117E+02   0.241E+03 -.315E+03 -.118E+02   -.114E+02 0.164E+02 0.125E+00
   -.138E+03 -.118E+03 0.320E+02   0.136E+03 0.113E+03 -.527E+01   0.142E+01 0.436E+01 -.268E+02
   -.358E+02 -.134E+03 -.143E+03   0.361E+02 0.139E+03 0.121E+03   -.311E+00 -.559E+01 0.214E+02
   -.128E+03 -.129E+03 0.735E+02   0.126E+03 0.125E+03 -.450E+02   0.105E+01 0.408E+01 -.287E+02
 -----------------------------------------------------------------------------------------------
   -.700E+01 0.211E+02 -.687E+00   -.782E-12 -.313E-12 -.412E-12   0.706E+01 -.211E+02 0.497E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.20319      3.76114      9.71674        -0.000202      0.032937      0.297676
     -1.49597     10.50431     10.46926        -0.001421     -0.012803      0.024885
      5.39017      6.65941      6.02566         0.028258     -0.010258      0.005239
      1.75350      5.46932     10.34246         0.014333      0.004895      0.027826
      8.55347      1.56799      6.11808        -0.027113     -0.007842     -0.012656
     -1.41592     10.72893      7.30525        -0.004720      0.000111     -0.003893
      5.38489      6.61084      2.84823         0.002093     -0.004021      0.020152
      1.52503      5.53203      7.20154        -0.012123      0.000560     -0.003643
      8.52144      1.40710      3.00932         0.009772      0.006542     -0.012902
     -1.45205      2.69010      1.57838         0.007309      0.016738     -0.004021
     -1.40565      5.41804     10.47774         0.000492     -0.004529      0.009226
      3.03208      8.23986      7.15317        -0.000373      0.018720     -0.084688
      5.41060      1.56134      6.24229         0.032280      0.050242     -0.026370
     10.88498      0.19447     11.78665        -0.030168      0.023141      0.030066
     10.01775      4.17470      2.80639        -0.024444     -0.014162     -0.024187
     -2.94372      8.12682      7.14277         0.003868      0.009331     -0.006225
      4.05823      3.92439      2.75726         0.033566      0.023919     -0.010120
      5.29073      9.39816      1.67017        -0.006713     -0.005783     -0.020911
     -3.67665     11.92317      1.52641        -0.010668     -0.014554      0.009155
      1.49902     10.80581     10.65310         0.007108      0.016825      0.006990
      8.52703      9.29879     11.84602        -0.019642     -0.034846      0.007961
      1.72628      2.75343     11.70987        -0.001365     -0.008248      0.006781
      8.42327      6.72416      6.23297        -0.007666     -0.002207      0.002107
     -1.50553      5.36180      7.27157        -0.030512      0.036195     -0.008627
      8.46771      9.31744      1.63442         0.028357      0.021884      0.003330
     -3.75848     12.00392     11.69789         0.003635      0.019687     -0.057271
      5.48563      1.21174      3.01472         0.022470     -0.029967     -0.036635
      5.40209      9.43896     11.77551        -0.022880     -0.006855      0.009317
      3.15783      8.16709     10.39150         0.004788     -0.027732      0.008730
     10.11414      4.13526      6.06440         0.009962     -0.008521     -0.011765
     -1.28938      2.65048     11.67038        -0.024418     -0.039330     -0.084318
      1.58111     10.90588      7.39150         0.006642     -0.009241     -0.020352
     -3.02728      7.96064     10.38784         0.016523      0.025578     -0.009735
      1.58547      2.56271      1.63654        -0.079258      0.012041      0.027541
     10.85768      0.11800      1.73056        -0.005744     -0.005476      0.027860
      8.37855      6.72212      2.96465         0.028324     -0.007735      0.022453
      3.79610      4.11848      5.98861         0.028789     -0.051783     -0.003790
     11.66611      1.25582      2.32285        -0.001057      0.007542     -0.002790
     -2.24684      9.14844     11.04300        -0.008470     -0.008452      0.021591
      0.24906      5.80747     10.73040         0.020816     -0.036209      0.056995
     -1.96502      6.66812      6.70035         0.014051     -0.054363     -0.007529
      1.82447      7.02870      6.79954         0.007151     -0.000028     -0.033804
      7.08142      2.02371      6.46349        -0.044687     -0.011050      0.007906
      4.92353     10.76606     11.25134        -0.001538      0.013812     -0.008632
      7.02817      9.68009      1.92699        -0.021155      0.007536      0.022653
     -4.81446     10.90669     11.54838        -0.011257     -0.018671     -0.008633
      8.85845      2.88829      2.58246         0.007105      0.019563     -0.026468
      4.56081      5.30769      6.58863         0.000504      0.010182      0.016016
      5.04370      2.51921      2.36754        -0.033573      0.052995      0.000943
      2.27424      9.21103     11.01261        -0.008818      0.010649      0.033360
      0.17723     10.81399      6.76183        -0.008186     -0.011551     -0.000464
      9.26161      5.18890      6.70619        -0.014408      0.020450      0.019651
      0.11900      2.59531     11.06085         0.016857      0.018306     -0.047916
      2.16993      1.19260      2.01598         0.000481     -0.008906     -0.005509
      6.98960      6.67703      2.31727        -0.002199     -0.000915     -0.015246
     11.52403      4.07187      2.08351        -0.009304      0.005476     -0.002778
     -2.56243     11.71688     10.76648        -0.005461      0.011476      0.002584
     -1.92409      3.99572     11.31700        -0.047000      0.012822      0.007931
     -2.28645      4.17177      6.55925         0.002556      0.014244     -0.005890
      4.49908      7.93075      6.35250         0.017966     -0.006473     -0.005805
      4.88738      0.16725      7.07384        -0.013927      0.033398     -0.012831
      4.61068      8.27075     11.03115        -0.004347     -0.003926      0.005997
      4.74512      8.00817      2.46731         0.004394     -0.025145      0.001431
      4.73447      0.03212      2.40444        -0.017269     -0.020356     -0.000184
     -4.52791      7.98883      6.62121        -0.019565     -0.007163     -0.004481
      2.43229      4.18840     11.03489         0.011488     -0.048696     -0.024061
      2.43038      3.67359      2.23681         0.046458      0.038682      0.014148
      9.30369      0.08588     11.25717         0.015781     -0.011360     -0.001467
      8.95219      8.16695      2.60702        -0.010493      0.011442     -0.009442
      9.06805      0.30420      7.03665         0.022482     -0.021230      0.010287
      2.29526      4.37353      6.31702        -0.013995     -0.013503      0.000707
     -4.49587      8.14026     10.75821         0.010858     -0.003579      0.010050
      9.37176      0.26656      2.18896         0.005580      0.007505     -0.027922
      0.18200      2.66253      2.19755         0.068321     -0.011982     -0.037553
     -0.12867     10.69725     11.21289         0.016048      0.004576      0.019770
     -2.49089      6.68249     10.99875         0.012311     -0.000738      0.021011
     -0.04156      5.08571      6.88620         0.044387      0.011613     -0.038662
      2.46566      9.85621      6.75666         0.004032      0.002939     -0.005567
      4.25265      2.83384      6.63909         0.006482      0.014299      0.006646
      6.84880      9.17952     11.41621         0.017999     -0.002538     -0.019717
      4.43681     10.78738      2.26367         0.009122     -0.022682     -0.009946
      2.60204      1.32441     11.24194        -0.005683     -0.037061     -0.019355
      9.27553      5.71005      2.31730         0.000969      0.000612     -0.024636
      6.79818      6.62397      6.73989        -0.022994      0.005037     -0.009438
      6.97836      0.97840      2.66198        -0.030079      0.005666     -0.016407
     -2.09050      9.50291      6.57492         0.015645      0.004434     -0.002959
      2.71358      6.75462     10.79229        -0.005415     -0.001543      0.029873
      4.73715      5.35444      2.13466        -0.002221      0.004553     -0.003881
     11.75845      1.56649     11.16600         0.030108      0.031675      0.008601
     -4.47182     10.40967      1.86177        -0.015437     -0.009575     -0.008154
      9.67061      2.72652      6.51063        -0.007941     -0.020148      0.008734
     -1.18715      2.47797     13.17286        -0.014717     -0.007125      0.029596
     -1.33133     10.40741      8.89190         0.016570     -0.022580     -0.027565
     -1.71007      5.17855      8.74939         0.027130      0.020625      0.016825
      3.31381      8.27924      8.90322        -0.009468     -0.011325     -0.001349
      5.29246      1.24446      4.51018         0.019352      0.007858     -0.019385
      5.15137      9.26011     13.25511         0.004709      0.010978     -0.041473
     -3.24342     12.04731     13.12883        -0.006429      0.014817      0.037177
     10.21852      4.24439      4.57988        -0.003720     -0.000111      0.013758
      5.50898      6.40689      4.43506         0.001825     -0.001033      0.027947
     -2.82036      7.99399      8.90198         0.008944     -0.006878     -0.012770
      1.87167      5.25930      8.74018        -0.051845      0.034316     -0.029949
      3.94732      4.03865      4.49593        -0.006490      0.004787      0.019370
     10.90194      0.11508      0.22191         0.017138     -0.005626      0.006331
      8.63457      8.79938      0.21507         0.002176      0.000432      0.026464
      8.78016      1.14286      4.58424        -0.009047      0.011692      0.013875
      1.51649     10.77433      8.88302         0.000220      0.002369     -0.002660
      1.59901      2.71649      0.12145        -0.002850     -0.024620     -0.019061
      8.36350      6.62407      4.45246        -0.016105     -0.005671     -0.021072
 -----------------------------------------------------------------------------------
    total drift:                                0.062609      0.002959     -0.189156


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1006.20257495 eV

  energy  without entropy=    -1006.20257495  energy(sigma->0) =    -1006.20257495
 
 d Force = 0.4898975E-03[ 0.431E-03, 0.549E-03]  d Energy = 0.5889686E-03-0.991E-04
 d Force = 0.2189234E+01[ 0.219E+01, 0.219E+01]  d Ewald  = 0.2622615E+01-0.433E+00


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


    POTLOK:  cpu time      2.2401: real time      2.2461


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


 stress matrix after NEB project (eV)
      0.14774     -0.04128     -0.11047
     -0.04124     -0.04771      0.04867
     -0.10950      0.04629     -0.19064
  FORCES: max atom, RMS     0.299492    0.046215
  FORCE total and by dimension    0.482498    0.297676
  Stress total and by dimension    0.304237    0.190644


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


    WAVPRE:  cpu time      0.0192: real time      0.0194
    FEWALD:  cpu time      0.0017: real time      0.0017
    GENKIN:  cpu time      0.0020: real time      0.0020

 real space projection operators:
  total allocation   :      43084.75 KBytes
  max/ min on nodes  :       1520.69        918.52

    ORTHCH:  cpu time      0.1555: real time      0.1558
    POTLOK:  cpu time      2.2108: real time      2.2169
    EDDIAG:  cpu time      0.4620: real time      0.4631
     LOOP+:  cpu time    207.3523: real time    207.8902


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




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


    TRIAL :  cpu time      2.5408: real time      2.5480
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.5486: real time      2.5558

 eigenvalue-minimisations  :  2940
 total energy-change (2. order) : 0.3109425E-02  (-0.1183521E+00)
 number of electron     771.0000093 magnetization      -0.9999999
 augmentation part      164.2027087 magnetization       0.0028352

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.55587677
  Ewald energy   TEWEN  =     -8290.43567836
  -Hartree energ DENC   =    -61497.84180484
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.38613847
  PAW double counting   =     84676.22040896   -92109.72183473
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21602.63941349
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.19946563 eV

  energy without entropy =    -1006.19946563  energy(sigma->0) =    -1006.19946563


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




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


    TRIAL :  cpu time      2.9666: real time      2.9749
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.9677: real time      2.9764

 eigenvalue-minimisations  :  3510
 total energy-change (2. order) :-0.2747439E-02  (-0.2747438E-02)
 number of electron     771.0000093 magnetization      -0.9999999
 augmentation part      164.2027087 magnetization       0.0028352

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.55587677
  Ewald energy   TEWEN  =     -8290.43567836
  -Hartree energ DENC   =    -61497.84180484
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.38613847
  PAW double counting   =     84676.22040896   -92109.72183473
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21602.64216093
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20221307 eV

  energy without entropy =    -1006.20221307  energy(sigma->0) =    -1006.20221307


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




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


    TRIAL :  cpu time      3.1925: real time      3.2013
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.1935: real time      3.2026

 eigenvalue-minimisations  :  3970
 total energy-change (2. order) :-0.1920511E-03  (-0.1920505E-03)
 number of electron     771.0000093 magnetization      -0.9999999
 augmentation part      164.2027087 magnetization       0.0028352

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.55587677
  Ewald energy   TEWEN  =     -8290.43567836
  -Hartree energ DENC   =    -61497.84180484
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.38613847
  PAW double counting   =     84676.22040896   -92109.72183473
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21602.64235298
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20240512 eV

  energy without entropy =    -1006.20240512  energy(sigma->0) =    -1006.20240512


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




--------------------------------------- Iteration      8(   4)  ---------------------------------------


    TRIAL :  cpu time      2.9622: real time      2.9707
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.9631: real time      2.9719

 eigenvalue-minimisations  :  3700
 total energy-change (2. order) :-0.9594471E-05  (-0.9594319E-05)
 number of electron     771.0000093 magnetization      -0.9999999
 augmentation part      164.2027087 magnetization       0.0028352

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.55587677
  Ewald energy   TEWEN  =     -8290.43567836
  -Hartree energ DENC   =    -61497.84180484
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.38613847
  PAW double counting   =     84676.22040896   -92109.72183473
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21602.64236257
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20241471 eV

  energy without entropy =    -1006.20241471  energy(sigma->0) =    -1006.20241471


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




--------------------------------------- Iteration      8(   5)  ---------------------------------------


    TRIAL :  cpu time      3.2515: real time      3.2604
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1636: real time      0.1640
    --------------------------------------------
      LOOP:  cpu time      3.4160: real time      3.4259

 eigenvalue-minimisations  :  3970
 total energy-change (2. order) :-0.1544977E-05  (-0.1545677E-05)
 number of electron     771.0000098 magnetization      -0.9999999
 augmentation part      164.2015755 magnetization       0.0020054

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.55587677
  Ewald energy   TEWEN  =     -8290.43567836
  -Hartree energ DENC   =    -61497.84180484
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.38613847
  PAW double counting   =     84676.22040896   -92109.72183473
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21602.64236412
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20241626 eV

  energy without entropy =    -1006.20241626  energy(sigma->0) =    -1006.20241626


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




--------------------------------------- Iteration      8(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4799: real time      0.4813
    SETDIJ:  cpu time      1.7450: real time      1.7498
    TRIAL :  cpu time      1.7337: real time      1.7385
    CORREC:  cpu time      3.1106: real time      3.1192
    CHARGE:  cpu time      0.1471: real time      0.1478
    --------------------------------------------
      LOOP:  cpu time      7.2172: real time      7.2378

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2297236E-03  (-0.4512835E-04)
 number of electron     771.0000098 magnetization      -0.9999999
 augmentation part      164.2032412 magnetization       0.0019191

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.55587677
  Ewald energy   TEWEN  =     -8290.43567836
  -Hartree energ DENC   =    -61493.64852844
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.19409974
  PAW double counting   =     84680.19721724   -92113.79290070
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.54911438
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20218653 eV

  energy without entropy =    -1006.20218653  energy(sigma->0) =    -1006.20218653


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




--------------------------------------- Iteration      8(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4808: real time      0.4820
    SETDIJ:  cpu time      1.7530: real time      1.7578
    TRIAL :  cpu time      1.8100: real time      1.8153
    CORREC:  cpu time     12.4733: real time     12.5086
    CHARGE:  cpu time      0.1409: real time      0.1412
    --------------------------------------------
      LOOP:  cpu time     16.6593: real time     16.7062

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4925708E-04  (-0.2436399E-03)
 number of electron     771.0000098 magnetization      -0.9999999
 augmentation part      164.2068002 magnetization       0.0005140

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.55587677
  Ewald energy   TEWEN  =     -8290.43567836
  -Hartree energ DENC   =    -61494.04365484
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.21121312
  PAW double counting   =     84680.42015264   -92114.16115069
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.02583603
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20223579 eV

  energy without entropy =    -1006.20223579  energy(sigma->0) =    -1006.20223579


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




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


    POTLOK:  cpu time      0.4224: real time      0.4236
    SETDIJ:  cpu time      1.7858: real time      1.7903
    TRIAL :  cpu time      1.6906: real time      1.6957
    CORREC:  cpu time      3.1163: real time      3.1250
    CHARGE:  cpu time      0.1708: real time      0.1712
    --------------------------------------------
      LOOP:  cpu time      7.1871: real time      7.2072

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3292623E-03  (-0.4636339E-03)
 number of electron     771.0000098 magnetization      -0.9999999
 augmentation part      164.2101826 magnetization       0.0013617

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.55587677
  Ewald energy   TEWEN  =     -8290.43567836
  -Hartree energ DENC   =    -61497.79977267
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.43206434
  PAW double counting   =     84674.31643001   -92107.60761936
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21602.94004885
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20190653 eV

  energy without entropy =    -1006.20190653  energy(sigma->0) =    -1006.20190653


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




--------------------------------------- Iteration      8(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4739: real time      0.4753
    SETDIJ:  cpu time      1.8054: real time      1.8103
    TRIAL :  cpu time      1.7774: real time      1.7837
    CORREC:  cpu time      3.0432: real time      3.0506
    CHARGE:  cpu time      0.1388: real time      0.1391
    --------------------------------------------
      LOOP:  cpu time      7.2399: real time      7.2604

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4410821E-03  (-0.1710496E-03)
 number of electron     771.0000098 magnetization      -0.9999999
 augmentation part      164.2099212 magnetization       0.0021937

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.55587677
  Ewald energy   TEWEN  =     -8290.43567836
  -Hartree energ DENC   =    -61497.93857881
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.43139492
  PAW double counting   =     84675.11145482   -92108.68086096
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21602.52279758
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20234761 eV

  energy without entropy =    -1006.20234761  energy(sigma->0) =    -1006.20234761


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




--------------------------------------- Iteration      8(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4221: real time      0.4231
    SETDIJ:  cpu time      1.8035: real time      1.8077
    TRIAL :  cpu time      1.7552: real time      1.7596
    CORREC:  cpu time      3.0824: real time      3.0899
    CHARGE:  cpu time      0.1369: real time      0.1373
    --------------------------------------------
      LOOP:  cpu time      7.2010: real time      7.2190

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1586778E-03  (-0.1409624E-03)
 number of electron     771.0000098 magnetization      -0.9999999
 augmentation part      164.2111712 magnetization       0.0025100

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.55587677
  Ewald energy   TEWEN  =     -8290.43567836
  -Hartree energ DENC   =    -61497.26969859
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.39607796
  PAW double counting   =     84675.31506273   -92108.82654633
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.21444207
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20250629 eV

  energy without entropy =    -1006.20250629  energy(sigma->0) =    -1006.20250629


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




--------------------------------------- Iteration      8(  11)  ---------------------------------------


    POTLOK:  cpu time      0.4187: real time      0.4197
    SETDIJ:  cpu time      1.8046: real time      1.8088
    TRIAL :  cpu time      1.7997: real time      1.8042
    CORREC:  cpu time      3.0645: real time      3.0720
    CHARGE:  cpu time      0.1368: real time      0.1371
    --------------------------------------------
      LOOP:  cpu time      7.2255: real time      7.2432

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1153607E-03  (-0.6099370E-04)
 number of electron     771.0000098 magnetization      -0.9999999
 augmentation part      164.2093412 magnetization       0.0022815

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.55587677
  Ewald energy   TEWEN  =     -8290.43567836
  -Hartree energ DENC   =    -61496.74610116
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.35855942
  PAW double counting   =     84676.65411362   -92110.34311734
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.52311620
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20262165 eV

  energy without entropy =    -1006.20262165  energy(sigma->0) =    -1006.20262165


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




--------------------------------------- Iteration      8(  12)  ---------------------------------------


    POTLOK:  cpu time      0.4225: real time      0.4235
    SETDIJ:  cpu time      1.8071: real time      1.8113
    TRIAL :  cpu time      1.6894: real time      1.6937
    CORREC:  cpu time      3.1165: real time      3.1242
    CHARGE:  cpu time      0.1705: real time      0.1709
    --------------------------------------------
      LOOP:  cpu time      7.2072: real time      7.2248

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4246159E-04  (-0.2218241E-04)
 number of electron     771.0000098 magnetization      -0.9999999
 augmentation part      164.2071012 magnetization       0.0019271

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.55587677
  Ewald energy   TEWEN  =     -8290.43567836
  -Hartree energ DENC   =    -61496.28628038
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.33194290
  PAW double counting   =     84677.17153357   -92110.80503494
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.01186526
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20266411 eV

  energy without entropy =    -1006.20266411  energy(sigma->0) =    -1006.20266411


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




--------------------------------------- Iteration      8(  13)  ---------------------------------------


    POTLOK:  cpu time      0.4958: real time      0.4969
    SETDIJ:  cpu time      1.8010: real time      1.8053
    TRIAL :  cpu time      1.7712: real time      1.7757
    CORREC:  cpu time      3.1785: real time      3.1863
    CHARGE:  cpu time      0.1435: real time      0.1438
    --------------------------------------------
      LOOP:  cpu time      7.3914: real time      7.4094

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1064815E-04  (-0.1239003E-04)
 number of electron     771.0000098 magnetization      -0.9999999
 augmentation part      164.2052073 magnetization       0.0018049

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.55587677
  Ewald energy   TEWEN  =     -8290.43567836
  -Hartree energ DENC   =    -61496.09514314
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.31975336
  PAW double counting   =     84677.59042540   -92111.17966910
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.23508130
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20267476 eV

  energy without entropy =    -1006.20267476  energy(sigma->0) =    -1006.20267476


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




--------------------------------------- Iteration      8(  14)  ---------------------------------------


    POTLOK:  cpu time      0.4835: real time      0.4846
    SETDIJ:  cpu time      1.8001: real time      1.8044
    TRIAL :  cpu time      1.8972: real time      1.9019
    CORREC:  cpu time      3.3104: real time      3.3185
    CHARGE:  cpu time      0.1396: real time      0.1399
    --------------------------------------------
      LOOP:  cpu time      7.6321: real time      7.6508

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7248993E-05  (-0.1097457E-04)
 number of electron     771.0000098 magnetization      -0.9999999
 augmentation part      164.2029980 magnetization       0.0018629

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.55587677
  Ewald energy   TEWEN  =     -8290.43567836
  -Hartree energ DENC   =    -61496.00553242
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.31334303
  PAW double counting   =     84677.91458931   -92111.48205615
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.34006579
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20268201 eV

  energy without entropy =    -1006.20268201  energy(sigma->0) =    -1006.20268201


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




--------------------------------------- Iteration      8(  15)  ---------------------------------------


    POTLOK:  cpu time      0.4343: real time      0.4353
    SETDIJ:  cpu time      1.8211: real time      1.8253
    TRIAL :  cpu time      1.8723: real time      1.8770
    CORREC:  cpu time      3.1617: real time      3.1694
    CHARGE:  cpu time      0.1379: real time      0.1382
    --------------------------------------------
      LOOP:  cpu time      7.4283: real time      7.4468

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6773160E-05  (-0.7012828E-05)
 number of electron     771.0000098 magnetization      -0.9999999
 augmentation part      164.2017956 magnetization       0.0020195

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.55587677
  Ewald energy   TEWEN  =     -8290.43567836
  -Hartree energ DENC   =    -61495.83960902
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30414313
  PAW double counting   =     84678.12704489   -92111.64675326
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.54455452
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20268878 eV

  energy without entropy =    -1006.20268878  energy(sigma->0) =    -1006.20268878


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




--------------------------------------- Iteration      8(  16)  ---------------------------------------


    POTLOK:  cpu time      0.4232: real time      0.4242
    SETDIJ:  cpu time      1.8327: real time      1.8370
    TRIAL :  cpu time      1.6985: real time      1.7028
    CORREC:  cpu time      3.1200: real time      3.1276
    CHARGE:  cpu time      0.1702: real time      0.1706
    --------------------------------------------
      LOOP:  cpu time      7.2458: real time      7.2635

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1247200E-04  (-0.3620580E-05)
 number of electron     771.0000098 magnetization      -0.9999999
 augmentation part      164.2009502 magnetization       0.0021740

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.55587677
  Ewald energy   TEWEN  =     -8290.43567836
  -Hartree energ DENC   =    -61495.71333073
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.29709338
  PAW double counting   =     84678.26862275   -92111.78089805
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.67122862
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20270125 eV

  energy without entropy =    -1006.20270125  energy(sigma->0) =    -1006.20270125


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




--------------------------------------- Iteration      8(  17)  ---------------------------------------


    POTLOK:  cpu time      0.5095: real time      0.5107
    SETDIJ:  cpu time      1.8341: real time      1.8385
    TRIAL :  cpu time      1.7496: real time      1.7540
    CORREC:  cpu time      3.1837: real time      3.1915
    CHARGE:  cpu time      0.1696: real time      0.1700
    --------------------------------------------
      LOOP:  cpu time      7.4475: real time      7.4660

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8599091E-05  (-0.3665201E-05)
 number of electron     771.0000098 magnetization      -0.9999999
 augmentation part      164.2007905 magnetization       0.0021947

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.55587677
  Ewald energy   TEWEN  =     -8290.43567836
  -Hartree energ DENC   =    -61495.58825066
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28994463
  PAW double counting   =     84678.40327364   -92111.93025532
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.77446215
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20270985 eV

  energy without entropy =    -1006.20270985  energy(sigma->0) =    -1006.20270985


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




--------------------------------------- Iteration      8(  18)  ---------------------------------------


    POTLOK:  cpu time      0.4823: real time      0.4835
    SETDIJ:  cpu time      1.8209: real time      1.8252
    TRIAL :  cpu time      1.7464: real time      1.7508
    CORREC:  cpu time      3.1288: real time      3.1365
    CHARGE:  cpu time      0.1380: real time      0.1383
    --------------------------------------------
      LOOP:  cpu time      7.3173: real time      7.3356

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9242038E-05  (-0.5102291E-05)
 number of electron     771.0000098 magnetization      -0.9999999
 augmentation part      164.2011677 magnetization       0.0020911

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.55587677
  Ewald energy   TEWEN  =     -8290.43567836
  -Hartree energ DENC   =    -61495.50821895
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28554007
  PAW double counting   =     84678.43492107   -92111.98090879
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.83109251
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20271909 eV

  energy without entropy =    -1006.20271909  energy(sigma->0) =    -1006.20271909


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




--------------------------------------- Iteration      8(  19)  ---------------------------------------


    POTLOK:  cpu time      0.4210: real time      0.4220
    SETDIJ:  cpu time      1.8106: real time      1.8148
    TRIAL :  cpu time      1.7736: real time      1.7780
    CORREC:  cpu time      2.5976: real time      2.6037
    CHARGE:  cpu time      0.1426: real time      0.1430
    --------------------------------------------
      LOOP:  cpu time      6.7462: real time      6.7628

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5653550E-05  ( 0.1025163E-04)
 number of electron     771.0000098 magnetization      -0.9999999
 augmentation part      164.2025829 magnetization       0.0018075

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.55587677
  Ewald energy   TEWEN  =     -8290.43567836
  -Hartree energ DENC   =    -61495.51252400
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28621777
  PAW double counting   =     84678.34039081   -92111.88527250
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.82857684
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20272475 eV

  energy without entropy =    -1006.20272475  energy(sigma->0) =    -1006.20272475


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




--------------------------------------- Iteration      8(  20)  ---------------------------------------


    POTLOK:  cpu time      0.4380: real time      0.4390
    SETDIJ:  cpu time      1.8337: real time      1.8380
    TRIAL :  cpu time      1.6894: real time      1.6936
    CORREC:  cpu time      3.0613: real time      3.0688
    CHARGE:  cpu time      0.1485: real time      0.1488
    --------------------------------------------
      LOOP:  cpu time      7.1721: real time      7.1897

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1869202E-04  (-0.4082913E-05)
 number of electron     771.0000098 magnetization      -0.9999999
 augmentation part      164.2034007 magnetization       0.0018701

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.55587677
  Ewald energy   TEWEN  =     -8290.43567836
  -Hartree energ DENC   =    -61495.57204439
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.29043464
  PAW double counting   =     84678.05325430   -92111.60942658
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.76200142
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20274344 eV

  energy without entropy =    -1006.20274344  energy(sigma->0) =    -1006.20274344


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




--------------------------------------- Iteration      8(  21)  ---------------------------------------


    POTLOK:  cpu time      0.4315: real time      0.4325
    SETDIJ:  cpu time      1.8120: real time      1.8162
    TRIAL :  cpu time      1.7865: real time      1.7910
    CORREC:  cpu time      3.1319: real time      3.1395
    CHARGE:  cpu time      0.1436: real time      0.1439
    --------------------------------------------
      LOOP:  cpu time      7.3063: real time      7.3245

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4129950E-05  (-0.1689865E-05)
 number of electron     771.0000098 magnetization      -0.9999999
 augmentation part      164.2038686 magnetization       0.0019781

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.55587677
  Ewald energy   TEWEN  =     -8290.43567836
  -Hartree energ DENC   =    -61495.66975880
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.29580126
  PAW double counting   =     84677.91761172   -92111.49236084
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.65108091
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20274757 eV

  energy without entropy =    -1006.20274757  energy(sigma->0) =    -1006.20274757


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




--------------------------------------- Iteration      8(  22)  ---------------------------------------


    POTLOK:  cpu time      0.4441: real time      0.4452
    SETDIJ:  cpu time      1.8352: real time      1.8395
    TRIAL :  cpu time      1.7712: real time      1.7757
    CORREC:  cpu time      3.0989: real time      3.1065
    CHARGE:  cpu time      0.1528: real time      0.1532
    --------------------------------------------
      LOOP:  cpu time      7.3031: real time      7.3213

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2048939E-05  (-0.1811098E-05)
 number of electron     771.0000098 magnetization      -0.9999999
 augmentation part      164.2039021 magnetization       0.0020459

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.55587677
  Ewald energy   TEWEN  =     -8290.43567836
  -Hartree energ DENC   =    -61495.73866460
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30004826
  PAW double counting   =     84677.76194528   -92111.33587019
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.58724838
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20274962 eV

  energy without entropy =    -1006.20274962  energy(sigma->0) =    -1006.20274962


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




--------------------------------------- Iteration      8(  23)  ---------------------------------------


    POTLOK:  cpu time      0.4501: real time      0.4512
    SETDIJ:  cpu time      1.8000: real time      1.8043
    TRIAL :  cpu time      1.7025: real time      1.7067
    CORREC:  cpu time      3.0851: real time      3.0927
    CHARGE:  cpu time      0.1396: real time      0.1400
    --------------------------------------------
      LOOP:  cpu time      7.1784: real time      7.1963

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1778404E-05  (-0.1257821E-05)
 number of electron     771.0000098 magnetization      -0.9999999
 augmentation part      164.2037288 magnetization       0.0020712

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.55587677
  Ewald energy   TEWEN  =     -8290.43567836
  -Hartree energ DENC   =    -61495.76107987
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30188266
  PAW double counting   =     84677.65203753   -92111.21148280
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.58114892
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20275140 eV

  energy without entropy =    -1006.20275140  energy(sigma->0) =    -1006.20275140


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




--------------------------------------- Iteration      8(  24)  ---------------------------------------


    POTLOK:  cpu time      0.4275: real time      0.4285
    SETDIJ:  cpu time      1.8179: real time      1.8222
    TRIAL :  cpu time      1.6924: real time      1.6966
    CORREC:  cpu time      3.0449: real time      3.0524
    CHARGE:  cpu time      0.1370: real time      0.1374
    --------------------------------------------
      LOOP:  cpu time      7.1210: real time      7.1383

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9479554E-06  (-0.8704896E-06)
 number of electron     771.0000098 magnetization      -0.9999999
 augmentation part      164.2035876 magnetization       0.0020662

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.55587677
  Ewald energy   TEWEN  =     -8290.43567836
  -Hartree energ DENC   =    -61495.77465672
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30302510
  PAW double counting   =     84677.59031031   -92111.13450960
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.58396144
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20275234 eV

  energy without entropy =    -1006.20275234  energy(sigma->0) =    -1006.20275234


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




--------------------------------------- Iteration      8(  25)  ---------------------------------------


    POTLOK:  cpu time      0.4221: real time      0.4231
    SETDIJ:  cpu time      1.8119: real time      1.8162
    TRIAL :  cpu time      1.9281: real time      1.9329
    CORREC:  cpu time      3.1591: real time      3.1709
    CHARGE:  cpu time      0.1434: real time      0.1437
    --------------------------------------------
      LOOP:  cpu time      7.4659: real time      7.4882

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6227056E-06  (-0.4317231E-06)
 number of electron     771.0000098 magnetization      -0.9999999
 augmentation part      164.2035155 magnetization       0.0020519

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.55587677
  Ewald energy   TEWEN  =     -8290.43567836
  -Hartree energ DENC   =    -61495.79665690
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30417851
  PAW double counting   =     84677.58344838   -92111.12348485
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.56727813
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20275297 eV

  energy without entropy =    -1006.20275297  energy(sigma->0) =    -1006.20275297


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




--------------------------------------- Iteration      8(  26)  ---------------------------------------


    POTLOK:  cpu time      0.4228: real time      0.4238
    SETDIJ:  cpu time      1.8251: real time      1.8294
    TRIAL :  cpu time      1.7538: real time      1.7581
    CORREC:  cpu time      3.1327: real time      3.1404
    CHARGE:  cpu time      0.1518: real time      0.1522
    --------------------------------------------
      LOOP:  cpu time      7.2874: real time      7.3052

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6650225E-07  (-0.3011900E-06)
 number of electron     771.0000098 magnetization      -0.9999999
 augmentation part      164.2034755 magnetization       0.0020389

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.55587677
  Ewald energy   TEWEN  =     -8290.43567836
  -Hartree energ DENC   =    -61495.81398272
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30491104
  PAW double counting   =     84677.60052683   -92111.14243263
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.54881556
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20275303 eV

  energy without entropy =    -1006.20275303  energy(sigma->0) =    -1006.20275303


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




--------------------------------------- Iteration      8(  27)  ---------------------------------------


    POTLOK:  cpu time      0.4236: real time      0.4246
    SETDIJ:  cpu time      1.8534: real time      1.8577
    TRIAL :  cpu time      1.6858: real time      1.6901
    CORREC:  cpu time      3.0938: real time      3.1014
    CHARGE:  cpu time      0.1407: real time      0.1410
    --------------------------------------------
      LOOP:  cpu time      7.1985: real time      7.2161

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1334411E-06  (-0.1375915E-06)
 number of electron     771.0000098 magnetization      -0.9999999
 augmentation part      164.2034313 magnetization       0.0020301

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.55587677
  Ewald energy   TEWEN  =     -8290.43567836
  -Hartree energ DENC   =    -61495.81773331
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30496026
  PAW double counting   =     84677.61887530   -92111.16267073
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.54322470
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20275317 eV

  energy without entropy =    -1006.20275317  energy(sigma->0) =    -1006.20275317


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




--------------------------------------- Iteration      8(  28)  ---------------------------------------


    POTLOK:  cpu time      0.4228: real time      0.4238
    SETDIJ:  cpu time      1.8328: real time      1.8371
    TRIAL :  cpu time      1.7076: real time      1.7119
    CORREC:  cpu time      3.1187: real time      3.1263
    EDDIAG:  cpu time      0.4922: real time      0.4934
    CHARGE:  cpu time      0.1389: real time      0.1392
    --------------------------------------------
      LOOP:  cpu time      7.7140: real time      7.7329

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2066372E-07  (-0.9721251E-07)
 number of electron     771.0000098 magnetization      -0.9999999
 augmentation part      164.2033949 magnetization       0.0020241

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.55587677
  Ewald energy   TEWEN  =     -8290.43567836
  -Hartree energ DENC   =    -61495.81778895
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30488115
  PAW double counting   =     84677.63017274   -92111.17416599
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.54289214
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20275319 eV

  energy without entropy =    -1006.20275319  energy(sigma->0) =    -1006.20275319


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


  average scaling for gradient   0.3598


 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 -85.3612       2 -52.8065       3 -52.0741       4 -52.8487       5 -53.2828
       6 -52.1517       7 -52.2659       8 -53.3182       9 -53.0553      10-104.4983
      11-105.4584      12-105.1947      13-105.1306      14-104.7183      15-104.7225
      16-104.4623      17-105.1971      18-105.5170      19-105.8470      20-104.6147
      21-106.0788      22-105.3328      23-104.4860      24 -85.6915      25 -85.5836
      26 -85.1720      27 -84.9951      28 -85.4072      29 -85.5134      30 -85.6025
      31 -84.3354      32 -85.1031      33 -84.9567      34 -84.4905      35 -84.7852
      36 -85.3571      37 -85.1237      38-124.8021      39-125.7753      40-124.2446
      41-125.3337      42-124.3291      43-124.2619      44-125.2368      45-125.5865
      46-125.4765      47-124.0815      48-125.5646      49-125.1002      50-125.2606
      51-125.5916      52-125.3107      53-124.7087      54-124.9553      55-125.8306
      56-122.4591      57-125.8004      58-124.6753      59-126.8044      60-123.6548
      61-123.6584      62-126.6280      63-123.8778      64-125.1306      65-122.3998
      66-124.5239      67-124.7187      68-122.4845      69-126.6934      70-125.8608
      71-125.8987      72-125.2464      73-125.6208      74-124.5705      75-123.8832
      76-125.0763      77-126.2923      78-125.0725      79-125.0655      80-125.5587
      81-124.9799      82-125.1861      83-125.1586      84-123.4813      85-125.7969
      86-123.5421      87-125.9930      88-123.8317      89-124.5436      90-125.6155
      91-126.2217      92-124.6423      93-124.7961      94-125.5994      95-125.4203
      96-125.0586      97-125.4729      98-125.3846      99-125.3997     100-124.5856
     101-125.0111     102-125.2001     103-125.1894     104-124.9478     105-125.6623
     106-125.2263     107-125.0832     108-124.9022     109-125.2383
 
 
 
 E-fermi :   1.7687     XC(G=0):  -6.9123     alpha+bet : -6.3314

 Fermi energy:         1.7687391798

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -139.2640      1.00000
      2    -139.2286      1.00000
      3    -138.9996      1.00000
      4    -138.7897      1.00000
      5    -138.7409      1.00000
      6    -138.2003      1.00000
      7    -138.0845      1.00000
      8    -138.0091      1.00000
      9    -112.6369      1.00000
     10    -106.9035      1.00000
     11    -106.6723      1.00000
     12    -106.3431      1.00000
     13    -106.2822      1.00000
     14    -106.1552      1.00000
     15    -106.0191      1.00000
     16    -106.0171      1.00000
     17    -105.9534      1.00000
     18    -105.5466      1.00000
     19    -105.5410      1.00000
     20    -105.4366      1.00000
     21    -105.3218      1.00000
     22    -105.3087      1.00000
     23    -105.2853      1.00000
     24     -93.5169      1.00000
     25     -93.4859      1.00000
     26     -93.4756      1.00000
     27     -93.4570      1.00000
     28     -93.4389      1.00000
     29     -93.4037      1.00000
     30     -93.2435      1.00000
     31     -93.2275      1.00000
     32     -93.1796      1.00000
     33     -93.0443      1.00000
     34     -93.0109      1.00000
     35     -92.9928      1.00000
     36     -92.9669      1.00000
     37     -92.9657      1.00000
     38     -92.9083      1.00000
     39     -92.4721      1.00000
     40     -92.4059      1.00000
     41     -92.3619      1.00000
     42     -92.3541      1.00000
     43     -92.3078      1.00000
     44     -92.2804      1.00000
     45     -92.2376      1.00000
     46     -92.2200      1.00000
     47     -92.1702      1.00000
     48     -68.5710      1.00000
     49     -68.5380      1.00000
     50     -68.5113      1.00000
     51     -66.6449      1.00000
     52     -66.6323      1.00000
     53     -66.6200      1.00000
     54     -66.4180      1.00000
     55     -66.3989      1.00000
     56     -66.3852      1.00000
     57     -66.1000      1.00000
     58     -66.0768      1.00000
     59     -66.0427      1.00000
     60     -66.0363      1.00000
     61     -66.0059      1.00000
     62     -65.9850      1.00000
     63     -65.9083      1.00000
     64     -65.8844      1.00000
     65     -65.8607      1.00000
     66     -65.7852      1.00000
     67     -65.7815      1.00000
     68     -65.7534      1.00000
     69     -65.7391      1.00000
     70     -65.7175      1.00000
     71     -65.7147      1.00000
     72     -65.7093      1.00000
     73     -65.6836      1.00000
     74     -65.6462      1.00000
     75     -65.3214      1.00000
     76     -65.3091      1.00000
     77     -65.2877      1.00000
     78     -65.2841      1.00000
     79     -65.2195      1.00000
     80     -65.2133      1.00000
     81     -65.2125      1.00000
     82     -65.1713      1.00000
     83     -65.1033      1.00000
     84     -65.0913      1.00000
     85     -65.0807      1.00000
     86     -65.0703      1.00000
     87     -65.0694      1.00000
     88     -65.0512      1.00000
     89     -65.0160      1.00000
     90     -64.9970      1.00000
     91     -64.9664      1.00000
     92     -64.9511      1.00000
     93     -25.4956      1.00000
     94     -25.3776      1.00000
     95     -25.2808      1.00000
     96     -24.6043      1.00000
     97     -24.5922      1.00000
     98     -24.5501      1.00000
     99     -24.4107      1.00000
    100     -24.3626      1.00000
    101     -24.3342      1.00000
    102     -24.2033      1.00000
    103     -24.1676      1.00000
    104     -24.1321      1.00000
    105     -23.8382      1.00000
    106     -23.6853      1.00000
    107     -23.2725      1.00000
    108     -22.9355      1.00000
    109     -22.8974      1.00000
    110     -22.8366      1.00000
    111     -22.6953      1.00000
    112     -22.6871      1.00000
    113     -22.5809      1.00000
    114     -22.5005      1.00000
    115     -22.4631      1.00000
    116     -22.4482      1.00000
    117     -22.3821      1.00000
    118     -22.3370      1.00000
    119     -22.2660      1.00000
    120     -22.2612      1.00000
    121     -22.1830      1.00000
    122     -22.1433      1.00000
    123     -22.1429      1.00000
    124     -22.0894      1.00000
    125     -22.0612      1.00000
    126     -22.0425      1.00000
    127     -22.0322      1.00000
    128     -21.9888      1.00000
    129     -21.9532      1.00000
    130     -21.9403      1.00000
    131     -21.9209      1.00000
    132     -21.8597      1.00000
    133     -21.8363      1.00000
    134     -21.8248      1.00000
    135     -21.7875      1.00000
    136     -21.7200      1.00000
    137     -21.7181      1.00000
    138     -21.6812      1.00000
    139     -21.6182      1.00000
    140     -21.5861      1.00000
    141     -21.5250      1.00000
    142     -21.5158      1.00000
    143     -21.4473      1.00000
    144     -21.4411      1.00000
    145     -21.3831      1.00000
    146     -21.3220      1.00000
    147     -21.2443      1.00000
    148     -21.2178      1.00000
    149     -21.1342      1.00000
    150     -20.9502      1.00000
    151     -20.7028      1.00000
    152     -20.6589      1.00000
    153     -20.5698      1.00000
    154     -20.4869      1.00000
    155     -20.4660      1.00000
    156     -20.4343      1.00000
    157     -20.2243      1.00000
    158     -20.2022      1.00000
    159     -20.1243      1.00000
    160     -19.8742      1.00000
    161     -19.8123      1.00000
    162     -18.5670      1.00000
    163     -18.5405      1.00000
    164     -18.4664      1.00000
    165     -13.8843      1.00000
    166     -13.5527      1.00000
    167     -13.4189      1.00000
    168     -12.6664      1.00000
    169     -12.5227      1.00000
    170     -12.4099      1.00000
    171     -12.2514      1.00000
    172     -11.7354      1.00000
    173     -11.6314      1.00000
    174     -11.5633      1.00000
    175     -11.4692      1.00000
    176     -11.3407      1.00000
    177     -11.2204      1.00000
    178     -10.9229      1.00000
    179     -10.8314      1.00000
    180     -10.6083      1.00000
    181     -10.5001      1.00000
    182     -10.4246      1.00000
    183     -10.2182      1.00000
    184     -10.0970      1.00000
    185     -10.0397      1.00000
    186     -10.0238      1.00000
    187      -9.9493      1.00000
    188      -9.8738      1.00000
    189      -9.8178      1.00000
    190      -9.7395      1.00000
    191      -9.6981      1.00000
    192      -9.6439      1.00000
    193      -9.5703      1.00000
    194      -9.5110      1.00000
    195      -9.4545      1.00000
    196      -9.4146      1.00000
    197      -9.2866      1.00000
    198      -9.2666      1.00000
    199      -9.1698      1.00000
    200      -9.1544      1.00000
    201      -9.0611      1.00000
    202      -9.0273      1.00000
    203      -8.9878      1.00000
    204      -8.9597      1.00000
    205      -8.8392      1.00000
    206      -8.7848      1.00000
    207      -8.7113      1.00000
    208      -8.6659      1.00000
    209      -8.6198      1.00000
    210      -8.5992      1.00000
    211      -8.5917      1.00000
    212      -8.5477      1.00000
    213      -8.5250      1.00000
    214      -8.4995      1.00000
    215      -8.4228      1.00000
    216      -8.3156      1.00000
    217      -8.2494      1.00000
    218      -8.1780      1.00000
    219      -8.0126      1.00000
    220      -7.7868      1.00000
    221      -7.7403      1.00000
    222      -7.7078      1.00000
    223      -7.5661      1.00000
    224      -7.4790      1.00000
    225      -7.3921      1.00000
    226      -7.2995      1.00000
    227      -7.2558      1.00000
    228      -7.1642      1.00000
    229      -7.1471      1.00000
    230      -7.0336      1.00000
    231      -6.9242      1.00000
    232      -6.8745      1.00000
    233      -6.8610      1.00000
    234      -6.7569      1.00000
    235      -6.7453      1.00000
    236      -6.6608      1.00000
    237      -6.5731      1.00000
    238      -6.5701      1.00000
    239      -6.5453      1.00000
    240      -6.5311      1.00000
    241      -6.5037      1.00000
    242      -6.4418      1.00000
    243      -6.4147      1.00000
    244      -6.3937      1.00000
    245      -6.3799      1.00000
    246      -6.3552      1.00000
    247      -6.3361      1.00000
    248      -6.2986      1.00000
    249      -6.2727      1.00000
    250      -6.2557      1.00000
    251      -6.2522      1.00000
    252      -6.2148      1.00000
    253      -6.1904      1.00000
    254      -6.1503      1.00000
    255      -6.1397      1.00000
    256      -6.1024      1.00000
    257      -6.0690      1.00000
    258      -6.0151      1.00000
    259      -5.9918      1.00000
    260      -5.9570      1.00000
    261      -5.9376      1.00000
    262      -5.8814      1.00000
    263      -5.8137      1.00000
    264      -5.7425      1.00000
    265      -5.7216      1.00000
    266      -5.6892      1.00000
    267      -5.6827      1.00000
    268      -5.6748      1.00000
    269      -5.6321      1.00000
    270      -5.6069      1.00000
    271      -5.5321      1.00000
    272      -5.5106      1.00000
    273      -5.4735      1.00000
    274      -5.4423      1.00000
    275      -5.3341      1.00000
    276      -5.2956      1.00000
    277      -5.2583      1.00000
    278      -5.2341      1.00000
    279      -5.1859      1.00000
    280      -5.1589      1.00000
    281      -5.1428      1.00000
    282      -5.1231      1.00000
    283      -5.0773      1.00000
    284      -5.0687      1.00000
    285      -5.0454      1.00000
    286      -5.0213      1.00000
    287      -5.0022      1.00000
    288      -4.9519      1.00000
    289      -4.9444      1.00000
    290      -4.9329      1.00000
    291      -4.8832      1.00000
    292      -4.8787      1.00000
    293      -4.8479      1.00000
    294      -4.8165      1.00000
    295      -4.8038      1.00000
    296      -4.7792      1.00000
    297      -4.7616      1.00000
    298      -4.7178      1.00000
    299      -4.6851      1.00000
    300      -4.6298      1.00000
    301      -4.6137      1.00000
    302      -4.5883      1.00000
    303      -4.5654      1.00000
    304      -4.5534      1.00000
    305      -4.5291      1.00000
    306      -4.5165      1.00000
    307      -4.4757      1.00000
    308      -4.4657      1.00000
    309      -4.4491      1.00000
    310      -4.4296      1.00000
    311      -4.4089      1.00000
    312      -4.3975      1.00000
    313      -4.3655      1.00000
    314      -4.3306      1.00000
    315      -4.3133      1.00000
    316      -4.2444      1.00000
    317      -4.2274      1.00000
    318      -4.2230      1.00000
    319      -4.1603      1.00000
    320      -4.1323      1.00000
    321      -4.1231      1.00000
    322      -4.0797      1.00000
    323      -4.0668      1.00000
    324      -4.0572      1.00000
    325      -4.0236      1.00000
    326      -3.9942      1.00000
    327      -3.9759      1.00000
    328      -3.9593      1.00000
    329      -3.9465      1.00000
    330      -3.9231      1.00000
    331      -3.9147      1.00000
    332      -3.8944      1.00000
    333      -3.8683      1.00000
    334      -3.8553      1.00000
    335      -3.8273      1.00000
    336      -3.8043      1.00000
    337      -3.7751      1.00000
    338      -3.7361      1.00000
    339      -3.7294      1.00000
    340      -3.6572      1.00000
    341      -3.6434      1.00000
    342      -3.6315      1.00000
    343      -3.6134      1.00000
    344      -3.5969      1.00000
    345      -3.5668      1.00000
    346      -3.5376      1.00000
    347      -3.5060      1.00000
    348      -3.4917      1.00000
    349      -3.4521      1.00000
    350      -3.4381      1.00000
    351      -3.4103      1.00000
    352      -3.3903      1.00000
    353      -3.3257      1.00000
    354      -3.2937      1.00000
    355      -3.2844      1.00000
    356      -3.2461      1.00000
    357      -3.2214      1.00000
    358      -3.2119      1.00000
    359      -3.1447      1.00000
    360      -3.1240      1.00000
    361      -3.1165      1.00000
    362      -3.0846      1.00000
    363      -3.0389      1.00000
    364      -3.0309      1.00000
    365      -3.0184      1.00000
    366      -2.9778      1.00000
    367      -2.9516      1.00000
    368      -2.9379      1.00000
    369      -2.8700      1.00000
    370      -2.8280      1.00000
    371      -2.8051      1.00000
    372      -2.7382      1.00000
    373      -2.5545      1.00000
    374      -2.4736      1.00000
    375      -2.2780      1.00000
    376      -2.2141      1.00000
    377      -2.1503      1.00000
    378      -2.0485      1.00000
    379      -2.0176      1.00000
    380      -1.9579      1.00000
    381       0.8333      1.00000
    382       0.8731      1.00000
    383       0.8769      1.00000
    384       0.9199      1.00000
    385       1.0628      1.00000
    386       2.8130      0.00000
    387       3.7224      0.00000
    388       4.3620      0.00000
    389       4.4836      0.00000
    390       4.8914      0.00000
    391       4.9879      0.00000
    392       5.0398      0.00000
    393       5.0929      0.00000
    394       5.1621      0.00000
    395       5.4568      0.00000
    396       5.5305      0.00000
    397       5.6290      0.00000
    398       5.7242      0.00000
    399       5.7701      0.00000
    400       5.8292      0.00000
    401       5.9129      0.00000
    402       5.9178      0.00000
    403       5.9736      0.00000
    404       6.0153      0.00000
    405       6.0471      0.00000
    406       6.0859      0.00000
    407       6.2204      0.00000
    408       6.2847      0.00000
    409       6.4889      0.00000
    410       6.5210      0.00000
    411       6.5386      0.00000
    412       6.6020      0.00000
    413       6.6720      0.00000
    414       6.7105      0.00000
    415       6.7495      0.00000
    416       6.7861      0.00000
    417       6.8404      0.00000
    418       6.8671      0.00000
    419       6.8883      0.00000
    420       6.9091      0.00000
    421       6.9274      0.00000
    422       6.9835      0.00000
    423       7.0063      0.00000
    424       7.0279      0.00000
    425       7.0532      0.00000
    426       7.0977      0.00000
    427       7.1307      0.00000
    428       7.1450      0.00000
    429       7.1851      0.00000
    430       7.2045      0.00000
    431       7.2233      0.00000
    432       7.2459      0.00000
    433       7.3005      0.00000
    434       7.3078      0.00000
    435       7.3275      0.00000
    436       7.3565      0.00000
    437       7.3623      0.00000
    438       7.3964      0.00000
    439       7.4531      0.00000
    440       7.4678      0.00000
    441       7.4869      0.00000
    442       7.5029      0.00000
    443       7.5298      0.00000
    444       7.5854      0.00000
    445       7.6007      0.00000
    446       7.6139      0.00000
    447       7.6478      0.00000
    448       7.6530      0.00000
    449       7.7209      0.00000
    450       7.7424      0.00000
    451       7.7822      0.00000
    452       7.7891      0.00000
    453       7.8187      0.00000
    454       7.8381      0.00000
    455       7.8620      0.00000
    456       7.9253      0.00000
    457       7.9342      0.00000
    458       7.9569      0.00000
    459       7.9998      0.00000
    460       8.0193      0.00000
    461       8.0409      0.00000
    462       8.0633      0.00000
    463       8.0707      0.00000
    464       8.1019      0.00000
    465       8.1176      0.00000
    466       8.1750      0.00000
    467       8.2019      0.00000
    468       8.2240      0.00000
    469       8.2598      0.00000
    470       8.2928      0.00000
    471       8.3114      0.00000
    472       8.3441      0.00000
    473       8.3713      0.00000
    474       8.3896      0.00000
    475       8.4183      0.00000
    476       8.4381      0.00000
    477       8.4897      0.00000
    478       8.5142      0.00000
    479       8.5442      0.00000
    480       8.5901      0.00000
    481       8.6254      0.00000
    482       8.6391      0.00000
    483       8.6669      0.00000
    484       8.7053      0.00000
    485       8.7355      0.00000
    486       8.7474      0.00000
    487       8.7767      0.00000
    488       8.8406      0.00000
    489       8.8451      0.00000
    490       8.9215      0.00000
    491       8.9295      0.00000
    492       8.9907      0.00000
    493       9.0041      0.00000
    494       9.0249      0.00000
    495       9.0542      0.00000
    496       9.0963      0.00000
    497       9.1068      0.00000
    498       9.1233      0.00000
    499       9.1538      0.00000
    500       9.1806      0.00000
    501       9.1997      0.00000
    502       9.2697      0.00000
    503       9.2769      0.00000
    504       9.3247      0.00000
    505       9.3738      0.00000
    506       9.3798      0.00000
    507       9.3973      0.00000
    508       9.4648      0.00000
    509       9.4697      0.00000
    510       9.5269      0.00000
    511       9.5582      0.00000
    512       9.5951      0.00000
    513       9.6502      0.00000
    514       9.6705      0.00000
    515       9.6838      0.00000
    516       9.7399      0.00000
    517       9.7971      0.00000
    518       9.8197      0.00000
    519       9.8812      0.00000
    520       9.8972      0.00000
 Fermi energy:         1.7687391798

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -139.2640      1.00000
      2    -139.2285      1.00000
      3    -138.9995      1.00000
      4    -138.7907      1.00000
      5    -138.7408      1.00000
      6    -138.2003      1.00000
      7    -138.0845      1.00000
      8    -138.0093      1.00000
      9    -112.6781      1.00000
     10    -106.9035      1.00000
     11    -106.6723      1.00000
     12    -106.3431      1.00000
     13    -106.2823      1.00000
     14    -106.1555      1.00000
     15    -106.0191      1.00000
     16    -106.0171      1.00000
     17    -105.9535      1.00000
     18    -105.5466      1.00000
     19    -105.5410      1.00000
     20    -105.4367      1.00000
     21    -105.3218      1.00000
     22    -105.3087      1.00000
     23    -105.2853      1.00000
     24     -93.5170      1.00000
     25     -93.4861      1.00000
     26     -93.4756      1.00000
     27     -93.4571      1.00000
     28     -93.4390      1.00000
     29     -93.4037      1.00000
     30     -93.2435      1.00000
     31     -93.2275      1.00000
     32     -93.1797      1.00000
     33     -93.0443      1.00000
     34     -93.0113      1.00000
     35     -92.9928      1.00000
     36     -92.9669      1.00000
     37     -92.9654      1.00000
     38     -92.9083      1.00000
     39     -92.4722      1.00000
     40     -92.4059      1.00000
     41     -92.3619      1.00000
     42     -92.3541      1.00000
     43     -92.3078      1.00000
     44     -92.2803      1.00000
     45     -92.2376      1.00000
     46     -92.2198      1.00000
     47     -92.1702      1.00000
     48     -68.6227      1.00000
     49     -68.6079      1.00000
     50     -68.5609      1.00000
     51     -66.6449      1.00000
     52     -66.6323      1.00000
     53     -66.6200      1.00000
     54     -66.4180      1.00000
     55     -66.3989      1.00000
     56     -66.3853      1.00000
     57     -66.1000      1.00000
     58     -66.0768      1.00000
     59     -66.0427      1.00000
     60     -66.0363      1.00000
     61     -66.0060      1.00000
     62     -65.9851      1.00000
     63     -65.9088      1.00000
     64     -65.8848      1.00000
     65     -65.8613      1.00000
     66     -65.7852      1.00000
     67     -65.7816      1.00000
     68     -65.7534      1.00000
     69     -65.7391      1.00000
     70     -65.7177      1.00000
     71     -65.7147      1.00000
     72     -65.7093      1.00000
     73     -65.6838      1.00000
     74     -65.6463      1.00000
     75     -65.3214      1.00000
     76     -65.3091      1.00000
     77     -65.2877      1.00000
     78     -65.2841      1.00000
     79     -65.2196      1.00000
     80     -65.2133      1.00000
     81     -65.2126      1.00000
     82     -65.1713      1.00000
     83     -65.1033      1.00000
     84     -65.0913      1.00000
     85     -65.0807      1.00000
     86     -65.0703      1.00000
     87     -65.0694      1.00000
     88     -65.0512      1.00000
     89     -65.0160      1.00000
     90     -64.9969      1.00000
     91     -64.9664      1.00000
     92     -64.9511      1.00000
     93     -25.4957      1.00000
     94     -25.3776      1.00000
     95     -25.2812      1.00000
     96     -24.6074      1.00000
     97     -24.5934      1.00000
     98     -24.5507      1.00000
     99     -24.4112      1.00000
    100     -24.3628      1.00000
    101     -24.3346      1.00000
    102     -24.2037      1.00000
    103     -24.1677      1.00000
    104     -24.1326      1.00000
    105     -23.8385      1.00000
    106     -23.6857      1.00000
    107     -23.2733      1.00000
    108     -22.9368      1.00000
    109     -22.8985      1.00000
    110     -22.8375      1.00000
    111     -22.6963      1.00000
    112     -22.6877      1.00000
    113     -22.5810      1.00000
    114     -22.5028      1.00000
    115     -22.4638      1.00000
    116     -22.4498      1.00000
    117     -22.3825      1.00000
    118     -22.3373      1.00000
    119     -22.2707      1.00000
    120     -22.2621      1.00000
    121     -22.1838      1.00000
    122     -22.1437      1.00000
    123     -22.1433      1.00000
    124     -22.0895      1.00000
    125     -22.0613      1.00000
    126     -22.0431      1.00000
    127     -22.0330      1.00000
    128     -21.9918      1.00000
    129     -21.9559      1.00000
    130     -21.9415      1.00000
    131     -21.9263      1.00000
    132     -21.8608      1.00000
    133     -21.8399      1.00000
    134     -21.8260      1.00000
    135     -21.7883      1.00000
    136     -21.7202      1.00000
    137     -21.7183      1.00000
    138     -21.6814      1.00000
    139     -21.6209      1.00000
    140     -21.5862      1.00000
    141     -21.5252      1.00000
    142     -21.5158      1.00000
    143     -21.4496      1.00000
    144     -21.4428      1.00000
    145     -21.3841      1.00000
    146     -21.3230      1.00000
    147     -21.2449      1.00000
    148     -21.2200      1.00000
    149     -21.1347      1.00000
    150     -20.9890      1.00000
    151     -20.7130      1.00000
    152     -20.6603      1.00000
    153     -20.5706      1.00000
    154     -20.5060      1.00000
    155     -20.4661      1.00000
    156     -20.4345      1.00000
    157     -20.2249      1.00000
    158     -20.2026      1.00000
    159     -20.1243      1.00000
    160     -19.8748      1.00000
    161     -19.8126      1.00000
    162     -18.5669      1.00000
    163     -18.5405      1.00000
    164     -18.4664      1.00000
    165     -13.8847      1.00000
    166     -13.5536      1.00000
    167     -13.4192      1.00000
    168     -12.6670      1.00000
    169     -12.5239      1.00000
    170     -12.4109      1.00000
    171     -12.2524      1.00000
    172     -11.7362      1.00000
    173     -11.6336      1.00000
    174     -11.5641      1.00000
    175     -11.4695      1.00000
    176     -11.3419      1.00000
    177     -11.2213      1.00000
    178     -10.9242      1.00000
    179     -10.8323      1.00000
    180     -10.6092      1.00000
    181     -10.5018      1.00000
    182     -10.4251      1.00000
    183     -10.2200      1.00000
    184     -10.0987      1.00000
    185     -10.0403      1.00000
    186     -10.0246      1.00000
    187      -9.9497      1.00000
    188      -9.8742      1.00000
    189      -9.8182      1.00000
    190      -9.7401      1.00000
    191      -9.6990      1.00000
    192      -9.6448      1.00000
    193      -9.5723      1.00000
    194      -9.5119      1.00000
    195      -9.4555      1.00000
    196      -9.4161      1.00000
    197      -9.2871      1.00000
    198      -9.2688      1.00000
    199      -9.1703      1.00000
    200      -9.1552      1.00000
    201      -9.0617      1.00000
    202      -9.0278      1.00000
    203      -8.9885      1.00000
    204      -8.9605      1.00000
    205      -8.8405      1.00000
    206      -8.7853      1.00000
    207      -8.7121      1.00000
    208      -8.6679      1.00000
    209      -8.6214      1.00000
    210      -8.6001      1.00000
    211      -8.5924      1.00000
    212      -8.5483      1.00000
    213      -8.5268      1.00000
    214      -8.5009      1.00000
    215      -8.4238      1.00000
    216      -8.3168      1.00000
    217      -8.2500      1.00000
    218      -8.1787      1.00000
    219      -8.0143      1.00000
    220      -7.7876      1.00000
    221      -7.7426      1.00000
    222      -7.7088      1.00000
    223      -7.5717      1.00000
    224      -7.4839      1.00000
    225      -7.3922      1.00000
    226      -7.3004      1.00000
    227      -7.2567      1.00000
    228      -7.1777      1.00000
    229      -7.1565      1.00000
    230      -7.0373      1.00000
    231      -6.9254      1.00000
    232      -6.8758      1.00000
    233      -6.8621      1.00000
    234      -6.7590      1.00000
    235      -6.7476      1.00000
    236      -6.6621      1.00000
    237      -6.5739      1.00000
    238      -6.5709      1.00000
    239      -6.5464      1.00000
    240      -6.5322      1.00000
    241      -6.5048      1.00000
    242      -6.4426      1.00000
    243      -6.4152      1.00000
    244      -6.3960      1.00000
    245      -6.3813      1.00000
    246      -6.3570      1.00000
    247      -6.3366      1.00000
    248      -6.2995      1.00000
    249      -6.2734      1.00000
    250      -6.2581      1.00000
    251      -6.2529      1.00000
    252      -6.2154      1.00000
    253      -6.1913      1.00000
    254      -6.1523      1.00000
    255      -6.1415      1.00000
    256      -6.1035      1.00000
    257      -6.0724      1.00000
    258      -6.0179      1.00000
    259      -5.9938      1.00000
    260      -5.9583      1.00000
    261      -5.9427      1.00000
    262      -5.8822      1.00000
    263      -5.8164      1.00000
    264      -5.7438      1.00000
    265      -5.7248      1.00000
    266      -5.7096      1.00000
    267      -5.6864      1.00000
    268      -5.6757      1.00000
    269      -5.6500      1.00000
    270      -5.6086      1.00000
    271      -5.5334      1.00000
    272      -5.5112      1.00000
    273      -5.4760      1.00000
    274      -5.4436      1.00000
    275      -5.3369      1.00000
    276      -5.2961      1.00000
    277      -5.2614      1.00000
    278      -5.2347      1.00000
    279      -5.1886      1.00000
    280      -5.1611      1.00000
    281      -5.1445      1.00000
    282      -5.1271      1.00000
    283      -5.0802      1.00000
    284      -5.0710      1.00000
    285      -5.0534      1.00000
    286      -5.0231      1.00000
    287      -5.0076      1.00000
    288      -4.9543      1.00000
    289      -4.9464      1.00000
    290      -4.9348      1.00000
    291      -4.8888      1.00000
    292      -4.8811      1.00000
    293      -4.8492      1.00000
    294      -4.8206      1.00000
    295      -4.8072      1.00000
    296      -4.7815      1.00000
    297      -4.7642      1.00000
    298      -4.7187      1.00000
    299      -4.6938      1.00000
    300      -4.6481      1.00000
    301      -4.6261      1.00000
    302      -4.6070      1.00000
    303      -4.5709      1.00000
    304      -4.5558      1.00000
    305      -4.5298      1.00000
    306      -4.5170      1.00000
    307      -4.4761      1.00000
    308      -4.4681      1.00000
    309      -4.4502      1.00000
    310      -4.4303      1.00000
    311      -4.4120      1.00000
    312      -4.3981      1.00000
    313      -4.3664      1.00000
    314      -4.3313      1.00000
    315      -4.3155      1.00000
    316      -4.2467      1.00000
    317      -4.2297      1.00000
    318      -4.2265      1.00000
    319      -4.1643      1.00000
    320      -4.1378      1.00000
    321      -4.1254      1.00000
    322      -4.0832      1.00000
    323      -4.0683      1.00000
    324      -4.0587      1.00000
    325      -4.0270      1.00000
    326      -3.9951      1.00000
    327      -3.9768      1.00000
    328      -3.9617      1.00000
    329      -3.9496      1.00000
    330      -3.9241      1.00000
    331      -3.9162      1.00000
    332      -3.8961      1.00000
    333      -3.8697      1.00000
    334      -3.8580      1.00000
    335      -3.8285      1.00000
    336      -3.8051      1.00000
    337      -3.7786      1.00000
    338      -3.7377      1.00000
    339      -3.7301      1.00000
    340      -3.6581      1.00000
    341      -3.6486      1.00000
    342      -3.6324      1.00000
    343      -3.6139      1.00000
    344      -3.5987      1.00000
    345      -3.5714      1.00000
    346      -3.5389      1.00000
    347      -3.5124      1.00000
    348      -3.4932      1.00000
    349      -3.4563      1.00000
    350      -3.4392      1.00000
    351      -3.4120      1.00000
    352      -3.3929      1.00000
    353      -3.3278      1.00000
    354      -3.2962      1.00000
    355      -3.2849      1.00000
    356      -3.2493      1.00000
    357      -3.2227      1.00000
    358      -3.2136      1.00000
    359      -3.1486      1.00000
    360      -3.1280      1.00000
    361      -3.1193      1.00000
    362      -3.0873      1.00000
    363      -3.0401      1.00000
    364      -3.0327      1.00000
    365      -3.0195      1.00000
    366      -2.9786      1.00000
    367      -2.9541      1.00000
    368      -2.9397      1.00000
    369      -2.8741      1.00000
    370      -2.8287      1.00000
    371      -2.8065      1.00000
    372      -2.7391      1.00000
    373      -2.5556      1.00000
    374      -2.4742      1.00000
    375      -2.2782      1.00000
    376      -2.2141      1.00000
    377      -2.1504      1.00000
    378      -2.0486      1.00000
    379      -2.0176      1.00000
    380      -1.9579      1.00000
    381       0.6571      1.00000
    382       0.6803      1.00000
    383       0.7035      1.00000
    384       0.7302      1.00000
    385       0.7436      1.00000
    386       1.4969      1.00000
    387       3.6238      0.00000
    388       4.3376      0.00000
    389       4.4514      0.00000
    390       4.7358      0.00000
    391       4.9063      0.00000
    392       5.0090      0.00000
    393       5.0411      0.00000
    394       5.0926      0.00000
    395       5.4167      0.00000
    396       5.4590      0.00000
    397       5.4770      0.00000
    398       5.5591      0.00000
    399       5.7422      0.00000
    400       5.7725      0.00000
    401       5.8947      0.00000
    402       5.9078      0.00000
    403       5.9599      0.00000
    404       6.0115      0.00000
    405       6.0414      0.00000
    406       6.0758      0.00000
    407       6.2090      0.00000
    408       6.2367      0.00000
    409       6.4091      0.00000
    410       6.4276      0.00000
    411       6.4962      0.00000
    412       6.5674      0.00000
    413       6.6003      0.00000
    414       6.6633      0.00000
    415       6.7243      0.00000
    416       6.7796      0.00000
    417       6.8172      0.00000
    418       6.8565      0.00000
    419       6.8610      0.00000
    420       6.8957      0.00000
    421       6.9128      0.00000
    422       6.9700      0.00000
    423       6.9835      0.00000
    424       7.0157      0.00000
    425       7.0376      0.00000
    426       7.0821      0.00000
    427       7.1156      0.00000
    428       7.1350      0.00000
    429       7.1662      0.00000
    430       7.1916      0.00000
    431       7.2047      0.00000
    432       7.2301      0.00000
    433       7.2765      0.00000
    434       7.2904      0.00000
    435       7.3197      0.00000
    436       7.3399      0.00000
    437       7.3537      0.00000
    438       7.3860      0.00000
    439       7.4362      0.00000
    440       7.4627      0.00000
    441       7.4652      0.00000
    442       7.4954      0.00000
    443       7.5153      0.00000
    444       7.5521      0.00000
    445       7.5853      0.00000
    446       7.6080      0.00000
    447       7.6325      0.00000
    448       7.6422      0.00000
    449       7.7084      0.00000
    450       7.7237      0.00000
    451       7.7705      0.00000
    452       7.7719      0.00000
    453       7.8116      0.00000
    454       7.8251      0.00000
    455       7.8573      0.00000
    456       7.8856      0.00000
    457       7.9264      0.00000
    458       7.9412      0.00000
    459       7.9877      0.00000
    460       7.9897      0.00000
    461       8.0229      0.00000
    462       8.0379      0.00000
    463       8.0567      0.00000
    464       8.0887      0.00000
    465       8.0924      0.00000
    466       8.1643      0.00000
    467       8.1951      0.00000
    468       8.2130      0.00000
    469       8.2451      0.00000
    470       8.2761      0.00000
    471       8.2935      0.00000
    472       8.3206      0.00000
    473       8.3448      0.00000
    474       8.3777      0.00000
    475       8.3986      0.00000
    476       8.4323      0.00000
    477       8.4772      0.00000
    478       8.5053      0.00000
    479       8.5280      0.00000
    480       8.5834      0.00000
    481       8.6037      0.00000
    482       8.6313      0.00000
    483       8.6501      0.00000
    484       8.6793      0.00000
    485       8.7251      0.00000
    486       8.7376      0.00000
    487       8.7636      0.00000
    488       8.8313      0.00000
    489       8.8365      0.00000
    490       8.9051      0.00000
    491       8.9182      0.00000
    492       8.9715      0.00000
    493       8.9916      0.00000
    494       9.0091      0.00000
    495       9.0413      0.00000
    496       9.0795      0.00000
    497       9.0907      0.00000
    498       9.1152      0.00000
    499       9.1435      0.00000
    500       9.1740      0.00000
    501       9.1934      0.00000
    502       9.2578      0.00000
    503       9.2728      0.00000
    504       9.3082      0.00000
    505       9.3605      0.00000
    506       9.3726      0.00000
    507       9.3815      0.00000
    508       9.4597      0.00000
    509       9.4642      0.00000
    510       9.5198      0.00000
    511       9.5449      0.00000
    512       9.5882      0.00000
    513       9.6447      0.00000
    514       9.6649      0.00000
    515       9.6707      0.00000
    516       9.7197      0.00000
    517       9.7936      0.00000
    518       9.8037      0.00000
    519       9.8754      0.00000
    520       9.8919      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
-79.973  15.777 -16.166  -0.006   0.017   0.028  -0.005   0.015
 15.777   3.761  -6.488   0.001  -0.003  -0.004   0.000  -0.002
-16.166  -6.488  15.922   0.003   0.016  -0.018   0.002   0.012
 -0.006   0.001   0.003 -72.338   0.003   0.007 -63.093   0.004
  0.017  -0.003   0.016   0.003 -72.328   0.009   0.004 -63.079
  0.028  -0.004  -0.018   0.007   0.009 -72.334   0.004   0.000
 -0.005   0.000   0.002 -63.093   0.004   0.004 -55.078   0.005
  0.015  -0.002   0.012   0.004 -63.079   0.000   0.005 -55.061
  0.024  -0.003  -0.011   0.004   0.000 -63.079   0.001  -0.005
 -0.001   0.002  -0.007   9.147  -0.018   0.027   5.511  -0.020
  0.011   0.001  -0.005  -0.018   9.090   0.079  -0.020   5.449
  0.008  -0.006   0.027   0.027   0.079   9.042   0.029   0.086
  0.006  -0.014   0.015   0.039  -0.003  -0.003   0.037  -0.003
  0.004   0.010  -0.012   0.003  -0.004  -0.003   0.001  -0.003
  0.005   0.002  -0.004   0.006   0.003  -0.024   0.006   0.001
  0.005  -0.041   0.047  -0.003   0.028   0.015  -0.003   0.026
  0.005   0.028  -0.033   0.011   0.006   0.031   0.011   0.006
 -0.025   0.006   0.027  -0.024   0.001   0.003  -0.020   0.001
  0.012  -0.004  -0.019  -0.004   0.003   0.001  -0.004   0.003
 -0.002  -0.001  -0.001  -0.003  -0.005   0.015  -0.002  -0.004
 -0.064   0.019   0.080   0.001  -0.019  -0.010   0.001  -0.017
  0.037  -0.012  -0.053  -0.005  -0.003  -0.021  -0.004  -0.002
  0.042   0.017  -0.009  -0.010  -0.001   0.002  -0.014  -0.001
 -0.027  -0.013   0.007   0.013   0.002  -0.001   0.013   0.002
 -0.003  -0.002   0.001  -0.002   0.014   0.005  -0.003   0.014
  0.120   0.051  -0.029  -0.001  -0.012   0.017  -0.001  -0.014
 -0.078  -0.036   0.019  -0.003   0.002  -0.010  -0.005   0.001
  0.002   0.001  -0.002   0.015   0.004  -0.011   0.012   0.003
 -0.001  -0.001  -0.001  -0.017  -0.010   0.011  -0.013  -0.007
  0.001   0.000  -0.002   0.005   0.007  -0.000   0.004   0.006
 -0.002  -0.001  -0.001  -0.005  -0.003   0.019  -0.004  -0.002
 -0.002  -0.001  -0.000  -0.000  -0.025   0.004  -0.000  -0.019
  0.003   0.002   0.001  -0.001   0.022  -0.029  -0.001   0.017
 -0.002  -0.001   0.000   0.004  -0.005   0.022   0.003  -0.004
 -0.005  -0.002  -0.002  -0.020  -0.011   0.018  -0.025  -0.011
  0.003  -0.000   0.001   0.018   0.017  -0.025   0.025   0.019
 -0.003  -0.001  -0.001  -0.009  -0.013   0.004  -0.011  -0.014
  0.004  -0.000   0.002   0.009   0.008  -0.031   0.010   0.008
  0.004   0.000   0.001   0.004   0.036  -0.017   0.003   0.044
 -0.007  -0.000  -0.002  -0.003  -0.043   0.052  -0.001  -0.046
  0.004   0.001   0.001   0.001   0.014  -0.040  -0.002   0.014
 pseudopotential strength for first ion, spin component:           2
-80.014  15.797 -16.151  -0.008   0.010   0.040  -0.007   0.008
 15.797   3.735  -6.568   0.002   0.002  -0.011   0.002   0.002
-16.151  -6.568  15.472  -0.003  -0.003   0.017  -0.002  -0.000
 -0.008   0.002  -0.003 -72.409   0.015  -0.003 -63.144   0.012
  0.010   0.002  -0.003   0.015 -72.352  -0.018   0.012 -63.096
  0.040  -0.011   0.017  -0.003  -0.018 -72.341  -0.003  -0.015
 -0.007   0.002  -0.002 -63.144   0.012  -0.003 -55.117   0.010
  0.008   0.002  -0.000   0.012 -63.096  -0.015   0.010 -55.077
  0.036  -0.011   0.007  -0.003  -0.015 -63.086  -0.002  -0.012
 -0.008  -0.001   0.004   9.101   0.007  -0.003   5.453   0.005
 -0.011  -0.009   0.028   0.007   9.134  -0.010   0.005   5.479
  0.048   0.008  -0.044  -0.003  -0.010   9.136  -0.001  -0.004
 -0.004   0.001  -0.013   0.040  -0.001  -0.006   0.035  -0.001
  0.016  -0.003   0.011   0.003  -0.006  -0.001   0.003  -0.004
  0.014  -0.004   0.006   0.005   0.005  -0.023   0.004   0.004
 -0.021   0.004  -0.038  -0.001   0.037   0.005  -0.001   0.031
  0.038  -0.007   0.031   0.008   0.001   0.037   0.008   0.002
 -0.002  -0.004   0.019  -0.030  -0.002   0.010  -0.030  -0.001
 -0.011   0.004  -0.013  -0.002   0.007  -0.002   0.000   0.006
 -0.015   0.003   0.001  -0.002  -0.004   0.016  -0.002  -0.001
  0.003  -0.012   0.052  -0.002  -0.038   0.009  -0.001  -0.035
 -0.024   0.011  -0.038  -0.002   0.005  -0.037  -0.003   0.003
  0.004   0.008  -0.005   0.024   0.005  -0.012   0.020   0.005
  0.007  -0.006   0.005  -0.004  -0.009   0.005  -0.004  -0.008
  0.014  -0.000   0.002  -0.000  -0.002  -0.012  -0.000  -0.002
  0.008   0.025  -0.015   0.005   0.042  -0.025   0.005   0.038
  0.013  -0.018   0.014  -0.003  -0.011   0.038  -0.004  -0.011
  0.003   0.000  -0.009   0.004  -0.001   0.001   0.003  -0.001
 -0.002  -0.000   0.008  -0.003   0.001  -0.000  -0.002   0.001
  0.001   0.000  -0.004   0.001   0.001   0.001   0.001   0.000
 -0.003  -0.000   0.010  -0.001   0.001   0.001  -0.001   0.001
 -0.003  -0.000   0.009   0.001  -0.002  -0.002   0.001  -0.000
  0.006   0.000  -0.017  -0.002   0.001   0.001  -0.002  -0.000
 -0.003  -0.000   0.009   0.002   0.001   0.001   0.001   0.001
 -0.005  -0.005   0.001  -0.021   0.007  -0.006  -0.019   0.005
  0.004   0.004  -0.000   0.013  -0.006   0.003   0.013  -0.005
 -0.003  -0.002   0.001  -0.010  -0.005  -0.004  -0.008  -0.004
  0.004   0.005  -0.001   0.004  -0.013   0.000   0.004  -0.010
  0.005   0.005  -0.001  -0.004   0.007   0.011  -0.004   0.008
 -0.008  -0.009   0.001   0.013  -0.001  -0.009   0.011  -0.002
  0.005   0.005  -0.000  -0.007  -0.009  -0.007  -0.007  -0.007
 total augmentation occupancy for first ion, spin component:           1
  2.002   0.007   0.005  -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
  0.007   1.063  -0.001   0.011   0.051  -0.137  -0.011  -0.055   0.146   0.001   0.002  -0.005   0.060  -0.049  -0.005   0.189
  0.005  -0.001   0.000  -0.000  -0.001   0.002   0.000   0.001  -0.001  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.011  -0.000   2.007   0.043  -0.071  -0.028  -0.045   0.076   0.002   0.001  -0.002   0.040  -0.004   0.020  -0.022
 -0.000   0.051  -0.001   0.043   2.128  -0.190  -0.045  -0.157   0.202   0.001   0.005  -0.005  -0.020   0.016  -0.008  -0.042
  0.000  -0.137   0.002  -0.071  -0.190   2.295   0.076   0.202  -0.335  -0.002  -0.005   0.010   0.034  -0.019  -0.026   0.097
  0.000  -0.011   0.000  -0.028  -0.045   0.076   0.055   0.048  -0.081  -0.001  -0.001   0.002  -0.044   0.005  -0.022   0.024
  0.000  -0.055   0.001  -0.045  -0.157   0.202   0.048   0.192  -0.215  -0.001  -0.005   0.006   0.022  -0.018   0.009   0.045
 -0.001   0.146  -0.001   0.076   0.202  -0.335  -0.081  -0.215   0.382   0.002   0.006  -0.010  -0.037   0.021   0.028  -0.106
 -0.000   0.001  -0.000   0.002   0.001  -0.002  -0.001  -0.001   0.002   0.000   0.000  -0.000   0.002  -0.000   0.001  -0.001
 -0.000   0.002  -0.000   0.001   0.005  -0.005  -0.001  -0.005   0.006   0.000   0.000  -0.000  -0.001   0.000  -0.001  -0.001
  0.000  -0.005   0.000  -0.002  -0.005   0.010   0.002   0.006  -0.010  -0.000  -0.000   0.000   0.001  -0.001  -0.001   0.003
  0.000   0.060  -0.000   0.040  -0.020   0.034  -0.044   0.022  -0.037   0.002  -0.001   0.001   1.995   0.004  -0.001  -0.015
 -0.000  -0.049   0.000  -0.004   0.016  -0.019   0.005  -0.018   0.021  -0.000   0.000  -0.001   0.004   2.001   0.003   0.010
  0.000  -0.005   0.000   0.020  -0.008  -0.026  -0.022   0.009   0.028   0.001  -0.001  -0.001  -0.001   0.003   2.003   0.001
  0.000   0.189  -0.000  -0.022  -0.042   0.097   0.024   0.045  -0.106  -0.001  -0.001   0.003  -0.015   0.010   0.001   1.963
 -0.000  -0.134   0.000   0.047   0.042  -0.032  -0.051  -0.045   0.034   0.002   0.001  -0.000   0.007  -0.009  -0.005   0.030
  0.000  -0.004  -0.000   0.004   0.005  -0.009  -0.005  -0.005   0.010   0.000   0.000  -0.000  -0.007   0.000   0.001   0.000
 -0.000   0.001   0.000  -0.002  -0.005   0.005   0.002   0.005  -0.005  -0.000  -0.000   0.000   0.000  -0.008  -0.002   0.000
  0.000  -0.002   0.000   0.000  -0.001  -0.001  -0.000   0.001   0.002   0.000  -0.000  -0.000   0.001  -0.002  -0.008   0.001
  0.001  -0.008  -0.000   0.005   0.018  -0.023  -0.005  -0.020   0.025   0.000   0.000  -0.001   0.000   0.000   0.001  -0.009
 -0.000   0.005   0.000  -0.003  -0.010   0.017   0.003   0.010  -0.018  -0.000  -0.000   0.000   0.001   0.001   0.002   0.000
  0.000  -0.000  -0.000   0.001   0.001  -0.001  -0.001  -0.001   0.001   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000  -0.000  -0.001   0.001   0.000   0.001  -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  -0.001   0.000
  0.000  -0.001  -0.000   0.001   0.003  -0.003  -0.001  -0.003   0.004   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.001
 -0.000   0.001   0.000  -0.000  -0.001   0.003   0.000   0.001  -0.003  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000
 -0.001  -0.001   0.000  -0.004  -0.003   0.006   0.002   0.003  -0.005  -0.000  -0.000   0.000  -0.005  -0.001   0.001   0.000
  0.000  -0.000  -0.000   0.005   0.005  -0.005  -0.002  -0.004   0.004   0.000   0.000  -0.000   0.000  -0.004   0.000  -0.001
 -0.000  -0.001   0.000  -0.001  -0.002   0.000   0.000   0.001  -0.001  -0.000  -0.000   0.000   0.003   0.002   0.001   0.000
  0.001   0.000  -0.000   0.002   0.005  -0.009  -0.001  -0.004   0.006   0.000   0.000  -0.000  -0.001  -0.000   0.001   0.003
  0.001   0.000  -0.000   0.001   0.008  -0.004  -0.001  -0.005   0.004   0.000   0.000  -0.000  -0.001   0.001  -0.004  -0.000
 -0.001  -0.000   0.000  -0.002  -0.009   0.013   0.002   0.007  -0.010  -0.000  -0.000   0.000  -0.000  -0.001   0.000  -0.002
  0.001   0.000  -0.000  -0.001   0.003  -0.007  -0.000  -0.003   0.005   0.000   0.000  -0.000  -0.002  -0.001  -0.002  -0.001
 -0.000   0.000   0.000  -0.001  -0.000   0.001   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   0.001   0.001  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.001   0.000  -0.000
 -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000  -0.000   0.000   0.001  -0.001  -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   0.002  -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  -0.001   0.002   0.000   0.000  -0.001  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.001
  0.000  -0.000  -0.000  -0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -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   0.001
 -0.000  -0.787   0.001  -0.054  -0.150   0.303   0.058   0.163  -0.330  -0.002  -0.005   0.009   0.060  -0.049  -0.018   0.188
  0.000   0.001  -0.000   0.000   0.000  -0.001  -0.000  -0.000   0.001   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.001
 -0.000  -0.054   0.000  -0.008  -0.010   0.019   0.007   0.012  -0.023  -0.000  -0.000   0.000   0.049  -0.023   0.002   0.008
 -0.000  -0.150   0.000  -0.010  -0.033   0.053   0.012   0.039  -0.064  -0.000  -0.001   0.001   0.009  -0.016  -0.020   0.079
  0.000   0.303  -0.001   0.019   0.053  -0.106  -0.023  -0.064   0.122   0.000   0.001  -0.003  -0.024   0.010  -0.018  -0.065
  0.000   0.058  -0.000   0.007   0.012  -0.023  -0.005  -0.015   0.027   0.000   0.000  -0.001  -0.053   0.025  -0.002  -0.009
  0.000   0.163  -0.000   0.012   0.039  -0.064  -0.015  -0.046   0.076   0.000   0.001  -0.002  -0.010   0.018   0.022  -0.086
 -0.000  -0.330   0.001  -0.023  -0.064   0.122   0.027   0.076  -0.140  -0.001  -0.002   0.004   0.026  -0.011   0.020   0.071
 -0.000  -0.002   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.001  -0.000  -0.000   0.000   0.002  -0.001   0.000   0.000
 -0.000  -0.005   0.000  -0.000  -0.001   0.001   0.000   0.001  -0.002  -0.000  -0.000   0.000   0.000  -0.001  -0.001   0.003
  0.000   0.009  -0.000   0.000   0.001  -0.003  -0.001  -0.002   0.004   0.000   0.000  -0.000  -0.001   0.000  -0.001  -0.002
  0.000   0.060  -0.000   0.049   0.009  -0.024  -0.053  -0.010   0.026   0.002   0.000  -0.001   0.002   0.003   0.001  -0.011
 -0.000  -0.049   0.000  -0.023  -0.016   0.010   0.025   0.018  -0.011  -0.001  -0.001   0.000   0.003   0.002  -0.001   0.010
 -0.000  -0.018   0.000   0.002  -0.020  -0.018  -0.002   0.022   0.020   0.000  -0.001  -0.001   0.001  -0.001   0.004   0.003
  0.001   0.188  -0.001   0.008   0.079  -0.065  -0.009  -0.086   0.071   0.000   0.003  -0.002  -0.011   0.010   0.003  -0.031
 -0.000  -0.136   0.001  -0.003  -0.022   0.071   0.003   0.024  -0.078  -0.000  -0.001   0.003   0.008  -0.007  -0.002   0.027
  0.000  -0.004   0.000  -0.001  -0.001   0.001   0.001   0.001  -0.001  -0.000  -0.000   0.000  -0.009   0.002  -0.001   0.001
 -0.000   0.003  -0.000   0.001   0.001  -0.001  -0.000  -0.001   0.001   0.000   0.000  -0.000   0.002  -0.007  -0.000  -0.000
 -0.000   0.002  -0.000   0.000   0.001  -0.000  -0.000  -0.001   0.001   0.000   0.000  -0.000  -0.001  -0.000  -0.009   0.001
  0.001  -0.011   0.000  -0.001  -0.003   0.004   0.001   0.002  -0.004  -0.000  -0.000   0.000   0.001  -0.000   0.001  -0.007
 -0.000   0.008  -0.000   0.000   0.001  -0.003  -0.000  -0.001   0.003   0.000   0.000  -0.000  -0.001   0.002   0.002  -0.001
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.001   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  -0.001  -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
 -0.001  -0.001   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   0.001
  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  -0.001
  0.000   0.002  -0.000  -0.003   0.001   0.000  -0.000  -0.001   0.001  -0.000   0.000  -0.000  -0.004   0.000  -0.000  -0.001
 -0.000  -0.002   0.000   0.003   0.000   0.000   0.000   0.001  -0.001  -0.000  -0.000   0.000   0.002  -0.004  -0.000   0.001
  0.000   0.001  -0.000  -0.001  -0.001  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.001   0.002   0.001  -0.000
 -0.000  -0.003   0.000   0.000  -0.001  -0.001   0.000   0.001  -0.001  -0.000  -0.000   0.000   0.000  -0.001   0.002   0.003
 -0.000  -0.003   0.000  -0.001   0.003   0.002   0.000   0.001  -0.001  -0.000  -0.000   0.000   0.000  -0.000  -0.004   0.003
  0.001   0.004  -0.000   0.001  -0.001   0.001  -0.000  -0.001   0.002   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.005
 -0.000  -0.002   0.000  -0.002  -0.000  -0.002   0.000   0.001  -0.001  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.001
  0.000   0.000  -0.000  -0.001   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.001   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   0.001   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


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


    FORLOC:  cpu time      0.0042: real time      0.0042
    FORNL :  cpu time      0.2513: real time      0.2519
    STRESS:  cpu time      2.8373: real time      2.8440
    FORCOR:  cpu time      0.4120: real time      0.4129
    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  1030.55588  1030.55588  1030.55588
  Ewald    -855.04236   -48.30723 -7387.43398 -1121.70029 -1700.22841 -3169.14523
  Hartree 22045.61093 22874.68938 16575.51708 -1041.07708 -1602.85959 -2931.99901
  E(xc)   -4579.27584 -4579.81322 -4579.59938     0.52184     0.06016     0.25780
  Local  -36618.52442-38247.81402-24603.39006  2151.19323  3303.70985  6097.29806
  n-local   430.31348   435.14988   420.38469    -3.96155    -0.48289    -2.53925
  augment  3756.97731  3755.70871  3755.04868     2.69001    -0.19751     1.18462
  Kinetic 14789.49313 14779.72284 14788.75709    12.21245     0.01948     4.84890
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.10812    -0.10779    -0.15999    -0.12140     0.02109    -0.09410
  in kB       0.07799    -0.07775    -0.11541    -0.08757     0.01521    -0.06788
  external pressure =       -0.04 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2221.17
      direct lattice vectors                 reciprocal lattice vectors
    13.883959297  0.036037320  0.096040411     0.071923142  0.041416389 -0.000734184
    -6.912038282 12.003211401 -0.007948572    -0.000213683  0.083187774 -0.000323850
     0.105866275  0.052084524 13.309187445    -0.000519132 -0.000249183  0.075141172

  length of vectors
    13.884338234 13.851116213 13.309710399     0.082998763  0.083188679  0.075143378


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.105E+04 0.255E+03 -.241E+03   0.105E+04 -.257E+03 0.239E+03   -.713E+01 0.108E+01 0.227E+01
   -.301E+01 -.122E+03 -.342E+03   0.136E+02 0.122E+03 0.342E+03   -.106E+02 -.819E+00 0.781E+00
   -.123E+03 -.318E+03 -.173E+03   0.128E+03 0.326E+03 0.175E+03   -.464E+01 -.776E+01 -.225E+01
   0.457E+01 -.146E+03 -.379E+03   -.117E+02 0.140E+03 0.380E+03   0.710E+01 0.616E+01 -.948E+00
   -.333E+03 0.148E+02 -.256E+03   0.322E+03 -.149E+02 0.253E+03   0.112E+02 0.964E-01 0.277E+01
   0.244E+03 0.679E+01 0.307E+03   -.253E+03 -.639E+01 -.309E+03   0.936E+01 -.416E+00 0.241E+01
   0.209E+03 -.976E+02 0.321E+03   -.218E+03 0.981E+02 -.322E+03   0.859E+01 -.506E+00 0.805E+00
   0.282E+03 0.164E+03 0.410E+03   -.276E+03 -.154E+03 -.407E+03   -.558E+01 -.978E+01 -.336E+01
   0.451E+02 0.251E+03 0.303E+03   -.411E+02 -.241E+03 -.302E+03   -.400E+01 -.988E+01 -.997E+00
   -.118E+03 -.196E+03 -.185E+03   0.113E+03 0.205E+03 0.187E+03   0.568E+01 -.882E+01 -.187E+01
   0.310E+03 0.554E+02 -.243E+03   -.306E+03 -.560E+02 0.246E+03   -.326E+01 0.627E+00 -.313E+01
   -.106E+03 -.346E+03 0.227E+03   0.110E+03 0.342E+03 -.232E+03   -.389E+01 0.386E+01 0.451E+01
   0.241E+03 0.144E+02 -.108E+03   -.240E+03 -.202E+02 0.111E+03   -.101E+01 0.583E+01 -.224E+01
   0.801E+02 -.180E+03 0.165E+03   -.918E+02 0.181E+03 -.169E+03   0.116E+02 -.897E+00 0.397E+01
   -.160E+03 -.243E+03 0.241E+03   0.170E+03 0.239E+03 -.248E+03   -.955E+01 0.421E+01 0.644E+01
   0.172E+03 -.110E+03 0.263E+03   -.182E+03 0.114E+03 -.268E+03   0.975E+01 -.447E+01 0.522E+01
   0.173E+03 -.397E+02 0.279E+03   -.173E+03 0.444E+02 -.281E+03   -.105E+00 -.460E+01 0.174E+01
   0.176E+03 -.731E+02 -.131E+03   -.180E+03 0.679E+02 0.135E+03   0.414E+01 0.519E+01 -.395E+01
   -.126E+03 0.223E+03 -.200E+03   0.126E+03 -.220E+03 0.200E+03   0.723E+00 -.360E+01 0.329E+00
   -.151E+02 -.194E+03 -.279E+03   0.171E+02 0.204E+03 0.284E+03   -.200E+01 -.100E+02 -.558E+01
   0.108E+03 0.197E+03 0.148E+03   -.107E+03 -.197E+03 -.148E+03   -.132E+01 0.621E+00 0.284E+00
   -.443E+02 0.885E+02 -.381E+02   0.426E+02 -.869E+02 0.376E+02   0.175E+01 -.159E+01 0.551E+00
   -.218E+02 -.226E+03 -.206E+03   0.220E+02 0.236E+03 0.211E+03   -.944E-01 -.108E+02 -.547E+01
   0.165E+02 0.122E+03 0.105E+03   -.174E+02 -.116E+03 -.102E+03   0.834E+00 -.647E+01 -.342E+01
   -.101E+03 0.803E+01 -.928E+02   0.993E+02 -.470E+01 0.896E+02   0.192E+01 -.346E+01 0.332E+01
   -.852E+01 -.277E+02 0.357E+02   0.720E+01 0.289E+02 -.343E+02   0.139E+01 -.123E+01 -.159E+01
   -.333E+01 0.136E+03 0.959E+02   0.874E-01 -.135E+03 -.946E+02   0.347E+01 -.145E+01 -.146E+01
   -.360E+02 0.769E+02 0.807E+02   0.378E+02 -.714E+02 -.781E+02   -.190E+01 -.571E+01 -.269E+01
   -.979E+02 -.556E+01 -.118E+03   0.929E+02 0.862E+01 0.115E+03   0.527E+01 -.325E+01 0.325E+01
   -.122E+03 0.543E+02 -.828E+02   0.117E+03 -.504E+02 0.790E+02   0.566E+01 -.416E+01 0.398E+01
   0.117E+03 0.147E+01 0.786E+02   -.117E+03 -.182E+01 -.781E+02   -.202E-01 0.260E+00 -.692E+00
   -.151E+03 -.229E+02 0.685E+02   0.151E+03 0.197E+02 -.661E+02   -.632E-01 0.336E+01 -.249E+01
   0.112E+03 0.105E+03 -.103E+03   -.113E+03 -.107E+03 0.101E+03   0.528E+00 0.209E+01 0.236E+01
   0.541E+02 -.639E+02 -.112E+03   -.547E+02 0.648E+02 0.112E+03   0.437E+00 -.968E+00 -.277E+00
   0.360E+02 0.823E+02 -.717E+02   -.324E+02 -.816E+02 0.706E+02   -.381E+01 -.756E+00 0.124E+01
   -.139E+03 -.629E+02 0.100E+03   0.139E+03 0.571E+02 -.976E+02   -.773E-01 0.600E+01 -.283E+01
   0.106E+03 0.111E+03 0.180E+02   -.103E+03 -.112E+03 -.198E+02   -.294E+01 0.171E+01 0.179E+01
   -.120E+03 0.120E+03 -.310E+03   0.137E+03 -.103E+03 0.337E+03   -.166E+02 -.169E+02 -.266E+02
   0.120E+02 0.218E+03 -.383E+03   -.380E+01 -.213E+03 0.414E+03   -.829E+01 -.490E+01 -.308E+02
   0.162E+03 -.218E+03 -.343E+03   -.172E+03 0.232E+03 0.356E+03   0.107E+02 -.137E+02 -.129E+02
   -.116E+03 0.739E+01 0.326E+03   0.113E+03 0.198E+02 -.351E+03   0.341E+01 -.274E+02 0.242E+02
   0.218E+03 -.253E+03 0.379E+03   -.226E+03 0.273E+03 -.393E+03   0.873E+01 -.198E+02 0.147E+02
   0.597E+02 -.242E+03 -.266E+03   -.725E+02 0.259E+03 0.278E+03   0.128E+02 -.170E+02 -.116E+02
   -.164E+03 -.200E+02 0.284E+03   0.160E+03 0.464E+02 -.307E+03   0.359E+01 -.265E+02 0.236E+02
   -.866E+02 -.187E+03 -.210E+03   0.631E+02 0.203E+03 0.223E+03   0.235E+02 -.160E+02 -.134E+02
   0.152E+03 -.109E+03 0.159E+03   -.177E+03 0.996E+02 -.167E+03   0.250E+02 0.925E+01 0.824E+01
   0.125E+03 -.195E+03 0.336E+03   -.133E+03 0.213E+03 -.349E+03   0.734E+01 -.183E+02 0.134E+02
   -.361E+02 0.129E+03 -.223E+03   0.455E+02 -.118E+03 0.253E+03   -.941E+01 -.103E+02 -.300E+02
   -.137E+03 0.334E+02 0.310E+03   0.138E+03 -.117E+02 -.336E+03   -.528E+00 -.216E+02 0.254E+02
   0.491E+02 0.999E+02 -.322E+03   -.699E+02 -.845E+02 0.347E+03   0.208E+02 -.154E+02 -.247E+02
   -.159E+03 0.116E+03 0.341E+03   0.146E+03 -.118E+03 -.371E+03   0.126E+02 0.254E+01 0.298E+02
   0.244E+02 0.101E+03 -.302E+03   -.439E+02 -.845E+02 0.329E+03   0.195E+02 -.170E+02 -.268E+02
   0.141E+03 0.180E+03 0.292E+03   -.122E+03 -.185E+03 -.319E+03   -.189E+02 0.481E+01 0.269E+02
   0.176E+03 0.425E+02 -.282E+03   -.175E+03 -.646E+02 0.301E+03   -.695E+00 0.221E+02 -.190E+02
   -.186E+03 0.606E+02 0.348E+03   0.173E+03 -.626E+02 -.378E+03   0.135E+02 0.195E+01 0.303E+02
   -.208E+03 -.407E+03 0.762E+02   0.217E+03 0.427E+03 -.813E+02   -.976E+01 -.204E+02 0.509E+01
   0.534E+02 -.324E+03 0.200E+02   -.397E+02 0.343E+03 -.431E+02   -.138E+02 -.189E+02 0.232E+02
   0.374E+03 0.325E+02 -.105E+03   -.401E+03 -.127E+02 0.107E+03   0.274E+02 -.198E+02 -.176E+01
   -.178E+03 0.290E+03 0.331E+02   0.198E+03 -.323E+03 -.369E+02   -.199E+02 0.331E+02 0.388E+01
   -.120E+03 -.504E+03 0.777E+02   0.122E+03 0.528E+03 -.823E+02   -.218E+01 -.248E+02 0.463E+01
   0.449E+03 -.109E+03 -.437E+02   -.471E+03 0.122E+03 0.507E+02   0.226E+02 -.128E+02 -.699E+01
   -.202E+03 0.199E+03 -.152E+02   0.222E+03 -.230E+03 0.121E+02   -.204E+02 0.316E+02 0.317E+01
   0.445E+03 -.162E+03 -.901E+01   -.469E+03 0.173E+03 0.127E+02   0.240E+02 -.110E+02 -.373E+01
   -.186E+03 0.346E+03 -.432E+02   0.185E+03 -.381E+03 0.373E+02   0.758E+00 0.347E+02 0.593E+01
   0.214E+03 -.390E+03 0.227E+02   -.224E+03 0.409E+03 -.234E+02   0.105E+02 -.193E+02 0.637E+00
   -.221E+03 0.361E+02 -.292E+03   0.242E+03 -.432E+02 0.301E+03   -.210E+02 0.707E+01 -.889E+01
   0.272E+03 -.244E+03 -.664E+01   -.270E+03 0.275E+03 0.180E+02   -.170E+01 -.314E+02 -.114E+02
   0.191E+03 -.382E+03 -.414E+02   -.203E+03 0.401E+03 0.425E+02   0.116E+02 -.194E+02 -.111E+01
   -.320E+03 -.900E+02 -.875E+02   0.351E+03 0.979E+02 0.107E+03   -.320E+02 -.794E+01 -.195E+02
   -.414E+03 0.724E+02 -.192E+03   0.443E+03 -.585E+02 0.202E+03   -.288E+02 -.140E+02 -.957E+01
   0.210E+03 0.375E+03 0.280E+03   -.238E+03 -.393E+03 -.289E+03   0.282E+02 0.181E+02 0.949E+01
   0.204E+03 0.305E+03 0.988E+02   -.236E+03 -.317E+03 -.103E+03   0.327E+02 0.118E+02 0.382E+01
   0.804E+02 0.386E+03 0.155E+03   -.105E+03 -.408E+03 -.160E+03   0.252E+02 0.214E+02 0.465E+01
   -.478E+02 -.859E+02 -.363E+03   0.261E+02 0.890E+02 0.389E+03   0.219E+02 -.318E+01 -.267E+02
   -.116E+03 -.959E+02 -.514E+03   0.127E+03 0.995E+02 0.541E+03   -.110E+02 -.357E+01 -.263E+02
   0.208E+03 0.619E+02 -.357E+03   -.207E+03 -.849E+02 0.384E+03   -.112E+01 0.231E+02 -.272E+02
   0.204E+03 0.259E+03 0.319E+03   -.190E+03 -.278E+03 -.339E+03   -.131E+02 0.189E+02 0.195E+02
   -.174E+03 -.157E+03 0.315E+03   0.195E+03 0.146E+03 -.341E+03   -.211E+02 0.114E+02 0.262E+02
   0.218E+03 0.123E+03 -.168E+03   -.219E+03 -.148E+03 0.195E+03   0.124E+01 0.250E+02 -.271E+02
   0.519E+02 0.136E+03 0.267E+03   -.301E+02 -.146E+03 -.285E+03   -.219E+02 0.104E+02 0.186E+02
   0.120E+03 0.108E+02 -.320E+03   -.117E+03 -.324E+02 0.347E+03   -.244E+01 0.216E+02 -.264E+02
   -.579E+02 0.988E+02 0.219E+03   0.527E+02 -.761E+02 -.241E+03   0.529E+01 -.228E+02 0.226E+02
   -.145E+03 -.139E+03 0.345E+03   0.165E+03 0.125E+03 -.373E+03   -.210E+02 0.140E+02 0.283E+02
   -.145E+03 -.107E+03 -.449E+03   0.154E+03 0.105E+03 0.474E+03   -.898E+01 0.200E+01 -.248E+02
   0.152E+03 0.275E+03 0.305E+03   -.142E+03 -.293E+03 -.324E+03   -.109E+02 0.178E+02 0.196E+02
   0.133E+03 0.692E+02 0.510E+03   -.137E+03 -.783E+02 -.536E+03   0.432E+01 0.911E+01 0.258E+02
   -.206E+03 -.137E+03 -.381E+03   0.212E+03 0.118E+03 0.404E+03   -.625E+01 0.190E+02 -.228E+02
   0.126E+03 0.366E+02 0.496E+03   -.131E+03 -.439E+02 -.522E+03   0.496E+01 0.726E+01 0.263E+02
   0.602E+02 -.836E+02 0.351E+03   -.742E+02 0.686E+02 -.379E+03   0.141E+02 0.151E+02 0.279E+02
   -.974E+02 0.133E+03 -.264E+03   0.117E+03 -.117E+03 0.280E+03   -.196E+02 -.152E+02 -.162E+02
   -.328E+03 -.112E+02 -.304E+03   0.338E+03 -.806E+01 0.327E+03   -.103E+02 0.193E+02 -.230E+02
   0.419E+02 -.389E+02 0.491E+02   -.366E+02 0.302E+02 -.254E+02   -.534E+01 0.875E+01 -.237E+02
   0.192E+02 0.135E+02 0.977E+01   -.137E+02 -.224E+02 -.130E+02   -.555E+01 0.887E+01 0.313E+01
   0.200E+03 0.229E+03 0.462E+02   -.211E+03 -.239E+03 -.202E+02   0.114E+02 0.988E+01 -.261E+02
   -.247E+03 -.122E+03 -.683E+02   0.256E+03 0.126E+03 0.416E+02   -.981E+01 -.432E+01 0.267E+02
   0.169E+03 0.208E+03 0.104E+03   -.177E+03 -.212E+03 -.784E+02   0.834E+01 0.421E+01 -.257E+02
   0.142E+03 0.165E+03 0.591E+02   -.154E+03 -.174E+03 -.351E+02   0.121E+02 0.936E+01 -.242E+02
   -.259E+03 -.164E+01 0.166E+02   0.280E+03 0.440E+01 0.344E+01   -.218E+02 -.276E+01 -.200E+02
   -.248E+03 -.560E+02 -.320E+02   0.255E+03 0.605E+02 0.345E+01   -.699E+01 -.447E+01 0.287E+02
   -.319E+01 -.417E+02 0.324E+02   0.855E+01 0.318E+02 -.314E+02   -.538E+01 0.993E+01 -.948E+00
   0.145E+03 0.582E+02 -.643E+02   -.138E+03 -.591E+02 0.378E+02   -.782E+01 0.854E+00 0.265E+02
   -.283E+02 0.171E+03 0.404E+02   0.395E+02 -.183E+03 -.397E+02   -.113E+02 0.121E+02 -.795E+00
   0.190E+03 0.501E+02 -.369E+00   -.188E+03 -.512E+02 -.247E+02   -.280E+01 0.102E+01 0.252E+02
   0.104E+03 0.113E+02 -.552E+02   -.101E+03 -.117E+02 0.304E+02   -.233E+01 0.440E+00 0.249E+02
   -.144E+03 0.265E+03 -.665E+02   0.153E+03 -.288E+03 0.453E+02   -.875E+01 0.231E+02 0.212E+02
   -.230E+03 0.298E+03 0.113E+02   0.241E+03 -.315E+03 -.114E+02   -.114E+02 0.164E+02 0.142E+00
   -.138E+03 -.118E+03 0.320E+02   0.136E+03 0.113E+03 -.526E+01   0.139E+01 0.439E+01 -.268E+02
   -.357E+02 -.134E+03 -.143E+03   0.360E+02 0.139E+03 0.122E+03   -.301E+00 -.561E+01 0.214E+02
   -.128E+03 -.129E+03 0.740E+02   0.127E+03 0.124E+03 -.455E+02   0.984E+00 0.408E+01 -.287E+02
 -----------------------------------------------------------------------------------------------
   -.665E+01 0.213E+02 -.397E+00   0.158E-11 -.156E-11 -.924E-13   0.672E+01 -.213E+02 0.174E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.20268      3.76118      9.72041         0.011206      0.042079      0.250674
     -1.49597     10.50494     10.46789        -0.001420     -0.019760      0.045638
      5.39008      6.65999      6.02487         0.056725     -0.024013      0.003071
      1.75335      5.46929     10.34078         0.003517      0.021351      0.057208
      8.55335      1.56833      6.11735        -0.019832     -0.009109     -0.020210
     -1.41553     10.72906      7.30398        -0.012990     -0.016853      0.013449
      5.38463      6.61104      2.84741         0.014977      0.004805      0.015453
      1.52503      5.53291      7.19997        -0.016218     -0.026890      0.025803
      8.52158      1.40746      3.00863        -0.000060     -0.008824     -0.015003
     -1.45242      2.68998      1.57838         0.010540      0.016014     -0.015151
     -1.40550      5.41836     10.47677         0.000149     -0.003577      0.012628
      3.03230      8.24020      7.15229         0.002941      0.020247     -0.080400
      5.41033      1.56122      6.24220         0.040324      0.052362     -0.044045
     10.88510      0.19475     11.78442        -0.011410      0.017224      0.038204
     10.01795      4.17494      2.80584        -0.027290     -0.018029     -0.025519
     -2.94377      8.12687      7.14171        -0.006435      0.007615     -0.007332
      4.05804      3.92441      2.75677         0.041106      0.032223     -0.008432
      5.29090      9.39910      1.67031        -0.007875     -0.010527     -0.022907
     -3.67663     11.92385      1.52664        -0.008204     -0.017357      0.007884
      1.49915     10.80626     10.65202         0.006886      0.021866      0.011900
      8.52733      9.29937     11.84441        -0.018845     -0.037408      0.003335
      1.72622      2.75317     11.70780         0.000664     -0.006719      0.011445
      8.42314      6.72434      6.23245         0.011611      0.003000     -0.000524
     -1.50490      5.36188      7.27053        -0.088765      0.074244     -0.023153
      8.46734      9.31784      1.63441         0.080603      0.030790     -0.004450
     -3.75850     12.00419     11.69694         0.010051      0.050105     -0.124332
      5.48555      1.21228      3.01430         0.065044     -0.072823     -0.042107
      5.40276      9.43961     11.77368        -0.050641     -0.023289      0.043223
      3.15769      8.16744     10.39071         0.025251     -0.047100     -0.015148
     10.11427      4.13562      6.06363         0.006581     -0.016471     -0.006304
     -1.28910      2.65132     11.66995        -0.064595     -0.096980     -0.169582
      1.58127     10.90649      7.39050         0.016122     -0.016996     -0.028341
     -3.02711      7.96070     10.38663         0.023528      0.061563     -0.013289
      1.58610      2.56291      1.63567        -0.185482      0.007383      0.069190
     10.85798      0.11814      1.73005        -0.027303     -0.014512      0.049756
      8.37856      6.72244      2.96388         0.030176     -0.007247      0.081374
      3.79611      4.11923      5.98872         0.056356     -0.100060     -0.031787
     11.66642      1.25548      2.32276         0.002874      0.019715     -0.004399
     -2.24641      9.14895     11.04165        -0.019122     -0.023358      0.021824
      0.24913      5.80728     10.73148         0.029716     -0.040417      0.043960
     -1.96506      6.66869      6.69901         0.029574     -0.087450      0.005553
      1.82487      7.02896      6.79772         0.007664      0.005297     -0.035431
      7.08124      2.02379      6.46281        -0.046431     -0.010759      0.010028
      4.92416     10.76624     11.24952        -0.012632      0.033840     -0.010492
      7.02862      9.68036      1.92687        -0.053773      0.015973      0.031427
     -4.81413     10.90727     11.54654        -0.024239     -0.034439     -0.004596
      8.85857      2.88839      2.58229         0.013116      0.039449     -0.034847
      4.56094      5.30816      6.58814         0.003897      0.018267      0.022630
      5.04375      2.51885      2.36689        -0.050001      0.086506     -0.006071
      2.27454      9.21117     11.01143        -0.025482      0.033765      0.045137
      0.17743     10.81488      6.76059        -0.008000     -0.016503      0.001200
      9.26178      5.18904      6.70562        -0.017237      0.022549      0.023424
      0.11899      2.59606     11.05976         0.012571      0.019955     -0.052381
      2.16967      1.19288      2.01607         0.008049     -0.013379     -0.007398
      6.98986      6.67737      2.31650        -0.013839     -0.001440     -0.015587
     11.52448      4.07211      2.08331        -0.018508      0.008645     -0.004737
     -2.56222     11.71731     10.76481        -0.026800      0.022379      0.020023
     -1.92444      3.99562     11.31513        -0.052130      0.025023      0.012291
     -2.28648      4.17202      6.55813         0.012751      0.019241      0.001248
      4.49956      7.93137      6.35179         0.009824     -0.005014     -0.005767
      4.88735      0.16673      7.07377        -0.014349      0.048953     -0.024384
      4.61099      8.27127     11.02941        -0.003567     -0.002220      0.011572
      4.74510      8.00880      2.46722         0.007738     -0.028656      0.001453
      4.73498      0.03213      2.40400        -0.025757     -0.016725      0.001307
     -4.52820      7.98919      6.62007        -0.013875     -0.006417      0.001391
      2.43231      4.18829     11.03278         0.008987     -0.052997     -0.021061
      2.42986      3.67385      2.23583         0.072112      0.056755      0.029489
      9.30397      0.08626     11.25603        -0.003403     -0.025327     -0.011018
      8.95212      8.16733      2.60698        -0.009891      0.017306     -0.014627
      9.06806      0.30428      7.03547         0.023136     -0.024138      0.012678
      2.29575      4.37366      6.31677        -0.035901     -0.004862      0.008633
     -4.49559      8.14030     10.75692         0.002671     -0.000450      0.014101
      9.37175      0.26651      2.18875         0.021272      0.007470     -0.036678
      0.18085      2.66270      2.19744         0.155501     -0.017422     -0.064023
     -0.12874     10.69775     11.21152         0.031085      0.005290      0.023297
     -2.49057      6.68319     10.99755         0.020638     -0.022936      0.027673
     -0.04190      5.08619      6.88513         0.093512      0.008300     -0.046560
      2.46601      9.85638      6.75607        -0.005871      0.013628     -0.006237
      4.25256      2.83379      6.63914        -0.001270      0.043648     -0.001652
      6.84903      9.18019     11.41496         0.040479     -0.007139     -0.027510
      4.43682     10.78813      2.26399         0.011819     -0.024390     -0.014238
      2.60162      1.32438     11.23983         0.003498     -0.065518     -0.007693
      9.27575      5.71037      2.31748         0.006810     -0.005780     -0.037169
      6.79850      6.62446      6.73936        -0.056386      0.001779     -0.014194
      6.97885      0.97803      2.66081        -0.060423      0.015522     -0.008291
     -2.09100      9.50297      6.57394         0.031581      0.021658     -0.000019
      2.71329      6.75485     10.79048        -0.006592     -0.003129      0.037805
      4.73735      5.35446      2.13371        -0.006598     -0.000436     -0.000276
     11.75859      1.56638     11.16402         0.063973      0.076405      0.034146
     -4.47187     10.41038      1.86161        -0.030483     -0.027293     -0.012808
      9.67088      2.72665      6.50992        -0.011328     -0.018833      0.008125
     -1.18651      2.47810     13.17075        -0.018533     -0.009865      0.096017
     -1.33164     10.40828      8.89120         0.026566     -0.027972     -0.068862
     -1.70932      5.17902      8.74827         0.029379      0.021080      0.024862
      3.31353      8.27893      8.90225        -0.011470     -0.009269     -0.005525
      5.29291      1.24481      4.50962         0.015507      0.010985     -0.007780
      5.15193      9.26049     13.25392         0.007547      0.015991     -0.071020
     -3.24342     12.04799     13.12689        -0.000648      0.017134      0.078464
     10.21848      4.24455      4.57920        -0.003009      0.000386      0.009803
      5.50945      6.40712      4.43388        -0.003126     -0.002494      0.057220
     -2.82012      7.99458      8.90082         0.009472     -0.011787     -0.013240
      1.87220      5.25942      8.73937        -0.065673      0.040805     -0.087464
      3.94725      4.03914      4.49535        -0.008951      0.005591      0.048608
     10.90223      0.11536      0.22168         0.020416     -0.007268     -0.004245
      8.63445      8.79985      0.21485         0.002927      0.002435      0.038800
      8.78020      1.14326      4.58329        -0.010070      0.013028      0.034874
      1.51697     10.77458      8.88187        -0.002591      0.003307      0.005274
      1.59925      2.71662      0.12107        -0.002810     -0.026507     -0.030367
      8.36418      6.62419      4.45250        -0.022887     -0.003796     -0.067913
 -----------------------------------------------------------------------------------
    total drift:                                0.073733     -0.013147     -0.223497


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1006.20275319 eV

  energy  without entropy=    -1006.20275319  energy(sigma->0) =    -1006.20275319
 
 d Force = 0.1163271E-03[-0.629E-03, 0.861E-03]  d Energy = 0.1782340E-03-0.619E-04
 d Force = 0.4369091E+01[ 0.436E+01, 0.438E+01]  d Ewald  = 0.5236857E+01-0.868E+00


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


    POTLOK:  cpu time      2.2195: real time      2.2247


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


 stress matrix after NEB project (eV)
      0.10812     -0.12145     -0.09410
     -0.12140     -0.10779      0.02343
     -0.09316      0.02109     -0.15999
  FORCES: max atom, RMS     0.254428    0.067262
  FORCE total and by dimension    0.702234    0.250674
  Stress total and by dimension    0.311327    0.159995


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


    WAVPRE:  cpu time      0.0197: real time      0.0199
    FEWALD:  cpu time      0.0022: real time      0.0022
    GENKIN:  cpu time      0.0032: real time      0.0032

 real space projection operators:
  total allocation   :      43084.51 KBytes
  max/ min on nodes  :       1520.42        918.70

    ORTHCH:  cpu time      0.1647: real time      0.1651
    POTLOK:  cpu time      2.2850: real time      2.2904
    EDDIAG:  cpu time      0.4806: real time      0.4817
     LOOP+:  cpu time    202.5011: real time    203.0258


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




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


    TRIAL :  cpu time      2.6848: real time      2.6911
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.6923: real time      2.6987

 eigenvalue-minimisations  :  2990
 total energy-change (2. order) : 0.4536779E-03  (-0.1982700E-01)
 number of electron     771.0000098 magnetization      -0.9999999
 augmentation part      164.2033949 magnetization       0.0020241

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.52587109
  Ewald energy   TEWEN  =     -8288.29002850
  -Hartree energ DENC   =    -61497.11416657
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.27407914
  PAW double counting   =     84677.63878013   -92111.18278246
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.33089391
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20229949 eV

  energy without entropy =    -1006.20229949  energy(sigma->0) =    -1006.20229949


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




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


    TRIAL :  cpu time      3.1099: real time      3.1173
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.1111: real time      3.1186

 eigenvalue-minimisations  :  3570
 total energy-change (2. order) :-0.4587825E-03  (-0.4587823E-03)
 number of electron     771.0000098 magnetization      -0.9999999
 augmentation part      164.2033949 magnetization       0.0020241

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.52587109
  Ewald energy   TEWEN  =     -8288.29002850
  -Hartree energ DENC   =    -61497.11416657
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.27407914
  PAW double counting   =     84677.63878013   -92111.18278246
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.33135270
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20275827 eV

  energy without entropy =    -1006.20275827  energy(sigma->0) =    -1006.20275827


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




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


    TRIAL :  cpu time      3.2309: real time      3.2385
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.2319: real time      3.2399

 eigenvalue-minimisations  :  3970
 total energy-change (2. order) :-0.3363298E-04  (-0.3363442E-04)
 number of electron     771.0000098 magnetization      -0.9999999
 augmentation part      164.2033949 magnetization       0.0020241

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.52587109
  Ewald energy   TEWEN  =     -8288.29002850
  -Hartree energ DENC   =    -61497.11416657
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.27407914
  PAW double counting   =     84677.63878013   -92111.18278246
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.33138633
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20279190 eV

  energy without entropy =    -1006.20279190  energy(sigma->0) =    -1006.20279190


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




--------------------------------------- Iteration      9(   4)  ---------------------------------------


    TRIAL :  cpu time      3.1783: real time      3.1858
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.1796: real time      3.1873

 eigenvalue-minimisations  :  3730
 total energy-change (2. order) :-0.1959270E-05  (-0.1956928E-05)
 number of electron     771.0000098 magnetization      -0.9999999
 augmentation part      164.2033949 magnetization       0.0020241

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.52587109
  Ewald energy   TEWEN  =     -8288.29002850
  -Hartree energ DENC   =    -61497.11416657
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.27407914
  PAW double counting   =     84677.63878013   -92111.18278246
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.33138829
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20279386 eV

  energy without entropy =    -1006.20279386  energy(sigma->0) =    -1006.20279386


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




--------------------------------------- Iteration      9(   5)  ---------------------------------------


    TRIAL :  cpu time      2.7153: real time      2.7217
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1365: real time      0.1368
    --------------------------------------------
      LOOP:  cpu time      2.8528: real time      2.8599

 eigenvalue-minimisations  :  3050
 total energy-change (2. order) :-0.2256420E-06  (-0.2270279E-06)
 number of electron     771.0000096 magnetization      -0.9999999
 augmentation part      164.2008963 magnetization       0.0024202

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.52587109
  Ewald energy   TEWEN  =     -8288.29002850
  -Hartree energ DENC   =    -61497.11416657
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.27407914
  PAW double counting   =     84677.63878013   -92111.18278246
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.33138851
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20279409 eV

  energy without entropy =    -1006.20279409  energy(sigma->0) =    -1006.20279409


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




--------------------------------------- Iteration      9(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4182: real time      0.4192
    SETDIJ:  cpu time      1.7719: real time      1.7760
    TRIAL :  cpu time      1.6857: real time      1.6900
    CORREC:  cpu time      3.0508: real time      3.0583
    CHARGE:  cpu time      0.1652: real time      0.1656
    --------------------------------------------
      LOOP:  cpu time      7.0930: real time      7.1104

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1046719E-04  (-0.7631943E-05)
 number of electron     771.0000096 magnetization      -0.9999999
 augmentation part      164.2002689 magnetization       0.0024552

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.52587109
  Ewald energy   TEWEN  =     -8288.29002850
  -Hartree energ DENC   =    -61498.84101747
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.34773200
  PAW double counting   =     84676.78153000   -92110.22939808
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.77433519
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20280456 eV

  energy without entropy =    -1006.20280456  energy(sigma->0) =    -1006.20280456


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




--------------------------------------- Iteration      9(   7)  ---------------------------------------


    POTLOK:  cpu time      0.5042: real time      0.5054
    SETDIJ:  cpu time      1.7717: real time      1.7759
    TRIAL :  cpu time      1.7870: real time      1.7918
    CORREC:  cpu time      3.2538: real time      3.2618
    CHARGE:  cpu time      0.1684: real time      0.1688
    --------------------------------------------
      LOOP:  cpu time      7.4860: real time      7.5050

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8552204E-05  (-0.7983987E-05)
 number of electron     771.0000096 magnetization      -0.9999999
 augmentation part      164.2003599 magnetization       0.0025068

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.52587109
  Ewald energy   TEWEN  =     -8288.29002850
  -Hartree energ DENC   =    -61498.68337434
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.34109712
  PAW double counting   =     84676.66690857   -92110.05537188
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.98475677
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20281311 eV

  energy without entropy =    -1006.20281311  energy(sigma->0) =    -1006.20281311


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




--------------------------------------- Iteration      9(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4854: real time      0.4866
    SETDIJ:  cpu time      1.8049: real time      1.8091
    TRIAL :  cpu time      1.7524: real time      1.7568
    CORREC:  cpu time      3.1640: real time      3.1726
    CHARGE:  cpu time      0.1373: real time      0.1376
    --------------------------------------------
      LOOP:  cpu time      7.3450: real time      7.3641

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4008849E-05  (-0.2862150E-05)
 number of electron     771.0000096 magnetization      -0.9999999
 augmentation part      164.2004807 magnetization       0.0024808

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.52587109
  Ewald energy   TEWEN  =     -8288.29002850
  -Hartree energ DENC   =    -61498.56430817
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.33453065
  PAW double counting   =     84676.80978980   -92110.21716160
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.07835198
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20281712 eV

  energy without entropy =    -1006.20281712  energy(sigma->0) =    -1006.20281712


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




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


    POTLOK:  cpu time      0.4224: real time      0.4237
    SETDIJ:  cpu time      1.8009: real time      1.8056
    TRIAL :  cpu time      1.8379: real time      1.8433
    CORREC:  cpu time      3.1417: real time      3.1505
    CHARGE:  cpu time      0.1447: real time      0.1454
    --------------------------------------------
      LOOP:  cpu time      7.3485: real time      7.3697

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2752931E-06  (-0.5078487E-05)
 number of electron     771.0000096 magnetization      -0.9999999
 augmentation part      164.2002276 magnetization       0.0024402

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.52587109
  Ewald energy   TEWEN  =     -8288.29002850
  -Hartree energ DENC   =    -61498.57078135
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.33437304
  PAW double counting   =     84676.89037369   -92110.31768956
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.05177740
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20281739 eV

  energy without entropy =    -1006.20281739  energy(sigma->0) =    -1006.20281739


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




--------------------------------------- Iteration      9(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4279: real time      0.4290
    SETDIJ:  cpu time      1.8036: real time      1.8084
    TRIAL :  cpu time      1.6905: real time      1.6957
    CORREC:  cpu time      3.0335: real time      3.0420
    CHARGE:  cpu time      0.1551: real time      0.1555
    --------------------------------------------
      LOOP:  cpu time      7.1119: real time      7.1320

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1703331E-05  (-0.2942541E-05)
 number of electron     771.0000096 magnetization      -0.9999999
 augmentation part      164.2000193 magnetization       0.0024623

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.52587109
  Ewald energy   TEWEN  =     -8288.29002850
  -Hartree energ DENC   =    -61498.47375191
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.32948782
  PAW double counting   =     84676.97730634   -92110.40270546
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.14584007
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20281910 eV

  energy without entropy =    -1006.20281910  energy(sigma->0) =    -1006.20281910


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




--------------------------------------- Iteration      9(  11)  ---------------------------------------


    POTLOK:  cpu time      0.4499: real time      0.4510
    SETDIJ:  cpu time      1.7969: real time      1.8017
    TRIAL :  cpu time      1.8615: real time      1.8668
    CORREC:  cpu time      3.1682: real time      3.1771
    CHARGE:  cpu time      0.1857: real time      0.1861
    --------------------------------------------
      LOOP:  cpu time      7.4631: real time      7.4841

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2167682E-05  (-0.3798079E-05)
 number of electron     771.0000096 magnetization      -0.9999999
 augmentation part      164.2000405 magnetization       0.0024839

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.52587109
  Ewald energy   TEWEN  =     -8288.29002850
  -Hartree energ DENC   =    -61498.40633838
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.32652976
  PAW double counting   =     84676.96775420   -92110.37876786
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.22468318
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20282126 eV

  energy without entropy =    -1006.20282126  energy(sigma->0) =    -1006.20282126


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




--------------------------------------- Iteration      9(  12)  ---------------------------------------


    POTLOK:  cpu time      0.4865: real time      0.4879
    SETDIJ:  cpu time      1.8004: real time      1.8052
    TRIAL :  cpu time      1.7720: real time      1.7769
    CORREC:  cpu time      3.5198: real time      3.5295
    CHARGE:  cpu time      0.1374: real time      0.1377
    --------------------------------------------
      LOOP:  cpu time      7.7173: real time      7.7386

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1872919E-05  (-0.2057143E-05)
 number of electron     771.0000096 magnetization      -0.9999999
 augmentation part      164.2000826 magnetization       0.0024650

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.52587109
  Ewald energy   TEWEN  =     -8288.29002850
  -Hartree energ DENC   =    -61498.35381547
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.32384949
  PAW double counting   =     84677.04301340   -92110.46648440
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.26207034
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20282314 eV

  energy without entropy =    -1006.20282314  energy(sigma->0) =    -1006.20282314


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




--------------------------------------- Iteration      9(  13)  ---------------------------------------


    POTLOK:  cpu time      0.4343: real time      0.4354
    SETDIJ:  cpu time      1.7848: real time      1.7896
    TRIAL :  cpu time      1.7664: real time      1.7717
    CORREC:  cpu time      3.1133: real time      3.1220
    CHARGE:  cpu time      0.1575: real time      0.1579
    --------------------------------------------
      LOOP:  cpu time      7.2571: real time      7.2779

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1454100E-05  (-0.3163658E-05)
 number of electron     771.0000096 magnetization      -0.9999999
 augmentation part      164.2000642 magnetization       0.0024311

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.52587109
  Ewald energy   TEWEN  =     -8288.29002850
  -Hartree energ DENC   =    -61498.34007377
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.32316928
  PAW double counting   =     84677.06906830   -92110.49813903
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.26953355
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20282459 eV

  energy without entropy =    -1006.20282459  energy(sigma->0) =    -1006.20282459


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




--------------------------------------- Iteration      9(  14)  ---------------------------------------


    POTLOK:  cpu time      0.4362: real time      0.4375
    SETDIJ:  cpu time      1.7979: real time      1.8027
    TRIAL :  cpu time      1.7544: real time      1.7593
    CORREC:  cpu time      3.0623: real time      3.0707
    CHARGE:  cpu time      0.1458: real time      0.1462
    --------------------------------------------
      LOOP:  cpu time      7.1976: real time      7.2178

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2921501E-05  (-0.2132703E-05)
 number of electron     771.0000096 magnetization      -0.9999999
 augmentation part      164.2001303 magnetization       0.0024475

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.52587109
  Ewald energy   TEWEN  =     -8288.29002850
  -Hartree energ DENC   =    -61498.27854646
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.32041502
  PAW double counting   =     84677.10257953   -92110.53312634
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.32683346
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20282751 eV

  energy without entropy =    -1006.20282751  energy(sigma->0) =    -1006.20282751


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




--------------------------------------- Iteration      9(  15)  ---------------------------------------


    POTLOK:  cpu time      0.4375: real time      0.4388
    SETDIJ:  cpu time      1.7974: real time      1.8022
    TRIAL :  cpu time      1.8886: real time      1.8942
    CORREC:  cpu time      2.6197: real time      2.6266
    CHARGE:  cpu time      0.1376: real time      0.1379
    --------------------------------------------
      LOOP:  cpu time      6.8820: real time      6.9010

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2001936E-05  ( 0.4157030E-04)
 number of electron     771.0000096 magnetization      -0.9999999
 augmentation part      164.2001524 magnetization       0.0024582

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.52587109
  Ewald energy   TEWEN  =     -8288.29002850
  -Hartree energ DENC   =    -61498.26118788
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.31962336
  PAW double counting   =     84677.12267344   -92110.55906626
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.33755637
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20282951 eV

  energy without entropy =    -1006.20282951  energy(sigma->0) =    -1006.20282951


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




--------------------------------------- Iteration      9(  16)  ---------------------------------------


    POTLOK:  cpu time      0.4193: real time      0.4206
    SETDIJ:  cpu time      1.8227: real time      1.8276
    TRIAL :  cpu time      1.7097: real time      1.7144
    CORREC:  cpu time      3.0598: real time      3.0683
    CHARGE:  cpu time      0.1373: real time      0.1379
    --------------------------------------------
      LOOP:  cpu time      7.1501: real time      7.1702

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4690039E-05  (-0.2257677E-05)
 number of electron     771.0000096 magnetization      -0.9999999
 augmentation part      164.2003378 magnetization       0.0024400

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.52587109
  Ewald energy   TEWEN  =     -8288.29002850
  -Hartree energ DENC   =    -61498.21084371
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.31749108
  PAW double counting   =     84677.13418262   -92110.57040612
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.38594226
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20283420 eV

  energy without entropy =    -1006.20283420  energy(sigma->0) =    -1006.20283420


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




--------------------------------------- Iteration      9(  17)  ---------------------------------------


    POTLOK:  cpu time      0.4215: real time      0.4225
    SETDIJ:  cpu time      1.7959: real time      1.8007
    TRIAL :  cpu time      1.6860: real time      1.6908
    CORREC:  cpu time      3.0618: real time      3.0705
    CHARGE:  cpu time      0.1467: real time      0.1471
    --------------------------------------------
      LOOP:  cpu time      7.1129: real time      7.1330

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2259039E-05  (-0.1169033E-04)
 number of electron     771.0000096 magnetization      -0.9999999
 augmentation part      164.2004385 magnetization       0.0023044

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.52587109
  Ewald energy   TEWEN  =     -8288.29002850
  -Hartree energ DENC   =    -61498.21203677
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.31749384
  PAW double counting   =     84677.17494304   -92110.62538569
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.37053508
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20283646 eV

  energy without entropy =    -1006.20283646  energy(sigma->0) =    -1006.20283646


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




--------------------------------------- Iteration      9(  18)  ---------------------------------------


    POTLOK:  cpu time      0.4405: real time      0.4416
    SETDIJ:  cpu time      1.7996: real time      1.8044
    TRIAL :  cpu time      1.7418: real time      1.7469
    CORREC:  cpu time      3.0454: real time      3.0538
    CHARGE:  cpu time      0.1372: real time      0.1375
    --------------------------------------------
      LOOP:  cpu time      7.1657: real time      7.1855

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1850101E-04  (-0.3068017E-04)
 number of electron     771.0000096 magnetization      -0.9999999
 augmentation part      164.2007876 magnetization       0.0023543

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.52587109
  Ewald energy   TEWEN  =     -8288.29002850
  -Hartree energ DENC   =    -61497.94039945
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30650252
  PAW double counting   =     84677.18066631   -92110.61235274
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.64991880
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20281796 eV

  energy without entropy =    -1006.20281796  energy(sigma->0) =    -1006.20281796


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




--------------------------------------- Iteration      9(  19)  ---------------------------------------


    POTLOK:  cpu time      0.4213: real time      0.4224
    SETDIJ:  cpu time      1.8037: real time      1.8086
    TRIAL :  cpu time      1.9229: real time      1.9285
    CORREC:  cpu time      3.1642: real time      3.1730
    CHARGE:  cpu time      0.1609: real time      0.1613
    --------------------------------------------
      LOOP:  cpu time      7.4742: real time      7.4953

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2897542E-04  (-0.4439221E-05)
 number of electron     771.0000096 magnetization      -0.9999999
 augmentation part      164.2009114 magnetization       0.0023951

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.52587109
  Ewald energy   TEWEN  =     -8288.29002850
  -Hartree energ DENC   =    -61498.00404308
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30895922
  PAW double counting   =     84677.25651520   -92110.72123172
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.55573074
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20284694 eV

  energy without entropy =    -1006.20284694  energy(sigma->0) =    -1006.20284694


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




--------------------------------------- Iteration      9(  20)  ---------------------------------------


    POTLOK:  cpu time      0.4275: real time      0.4288
    SETDIJ:  cpu time      1.7916: real time      1.7964
    TRIAL :  cpu time      1.7506: real time      1.7555
    CORREC:  cpu time      3.1997: real time      3.2089
    CHARGE:  cpu time      0.1698: real time      0.1702
    --------------------------------------------
      LOOP:  cpu time      7.3405: real time      7.3611

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3799723E-05  (-0.1026307E-05)
 number of electron     771.0000096 magnetization      -0.9999999
 augmentation part      164.2008951 magnetization       0.0024132

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.52587109
  Ewald energy   TEWEN  =     -8288.29002850
  -Hartree energ DENC   =    -61498.02231712
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30966454
  PAW double counting   =     84677.27814131   -92110.75354304
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.52748062
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20285074 eV

  energy without entropy =    -1006.20285074  energy(sigma->0) =    -1006.20285074


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




--------------------------------------- Iteration      9(  21)  ---------------------------------------


    POTLOK:  cpu time      0.4965: real time      0.4978
    SETDIJ:  cpu time      1.8058: real time      1.8107
    TRIAL :  cpu time      1.6828: real time      1.6877
    CORREC:  cpu time      3.0703: real time      3.0789
    CHARGE:  cpu time      0.1375: real time      0.1378
    --------------------------------------------
      LOOP:  cpu time      7.1942: real time      7.2142

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8251081E-06  (-0.1305156E-06)
 number of electron     771.0000096 magnetization      -0.9999999
 augmentation part      164.2008827 magnetization       0.0024191

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.52587109
  Ewald energy   TEWEN  =     -8288.29002850
  -Hartree energ DENC   =    -61498.01557108
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30940899
  PAW double counting   =     84677.27002159   -92110.74271011
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.53668514
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20285156 eV

  energy without entropy =    -1006.20285156  energy(sigma->0) =    -1006.20285156


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




--------------------------------------- Iteration      9(  22)  ---------------------------------------


    POTLOK:  cpu time      0.4244: real time      0.4255
    SETDIJ:  cpu time      1.7966: real time      1.8014
    TRIAL :  cpu time      1.8014: real time      1.8067
    CORREC:  cpu time      3.0627: real time      3.0713
    EDDIAG:  cpu time      0.4586: real time      0.4600
    CHARGE:  cpu time      0.1371: real time      0.1375
    --------------------------------------------
      LOOP:  cpu time      7.6821: real time      7.7037

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9094947E-08  (-0.2712382E-07)
 number of electron     771.0000096 magnetization      -0.9999999
 augmentation part      164.2008863 magnetization       0.0024206

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.52587109
  Ewald energy   TEWEN  =     -8288.29002850
  -Hartree energ DENC   =    -61498.01098711
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30924158
  PAW double counting   =     84677.26432464   -92110.73487178
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.54324309
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20285157 eV

  energy without entropy =    -1006.20285157  energy(sigma->0) =    -1006.20285157


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


  average scaling for gradient   0.5090


 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 -85.3607       2 -52.8103       3 -52.0718       4 -52.8491       5 -53.2831
       6 -52.1513       7 -52.2648       8 -53.3136       9 -53.0587      10-104.4993
      11-105.4574      12-105.1934      13-105.1300      14-104.7197      15-104.7224
      16-104.4642      17-105.1935      18-105.5170      19-105.8452      20-104.6133
      21-106.0782      22-105.3332      23-104.4888      24 -85.6909      25 -85.5831
      26 -85.1724      27 -84.9954      28 -85.4077      29 -85.5142      30 -85.6037
      31 -84.3359      32 -85.1024      33 -84.9577      34 -84.4892      35 -84.7862
      36 -85.3573      37 -85.1220      38-124.8024      39-125.7782      40-124.2452
      41-125.3358      42-124.3258      43-124.2626      44-125.2370      45-125.5844
      46-125.4763      47-124.0822      48-125.5623      49-125.0978      50-125.2597
      51-125.5907      52-125.3122      53-124.7093      54-124.9537      55-125.8305
      56-122.4590      57-125.8032      58-124.6752      59-126.8052      60-123.6532
      61-123.6589      62-126.6290      63-123.8780      64-125.1311      65-122.4023
      66-124.5231      67-124.7159      68-122.4845      69-126.6932      70-125.8607
      71-125.8954      72-125.2469      73-125.6234      74-124.5748      75-123.8848
      76-125.0756      77-126.2885      78-125.0726      79-125.0666      80-125.5576
      81-124.9810      82-125.1880      83-125.1584      84-123.4821      85-125.8004
      86-123.5432      87-125.9940      88-123.8308      89-124.5485      90-125.6167
      91-126.2235      92-124.6382      93-124.7972      94-125.5981      95-125.4212
      96-125.0579      97-125.4745      98-125.3819      99-125.4003     100-124.5848
     101-125.0119     102-125.1987     103-125.1891     104-124.9476     105-125.6621
     106-125.2277     107-125.0823     108-124.8996     109-125.2411
 
 
 
 E-fermi :   1.7675     XC(G=0):  -6.9118     alpha+bet : -6.3312

 Fermi energy:         1.7674870456

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -139.2594      1.00000
      2    -139.2288      1.00000
      3    -139.0030      1.00000
      4    -138.7900      1.00000
      5    -138.7448      1.00000
      6    -138.1993      1.00000
      7    -138.0840      1.00000
      8    -138.0066      1.00000
      9    -112.6367      1.00000
     10    -106.9029      1.00000
     11    -106.6704      1.00000
     12    -106.3431      1.00000
     13    -106.2812      1.00000
     14    -106.1556      1.00000
     15    -106.0158      1.00000
     16    -106.0154      1.00000
     17    -105.9528      1.00000
     18    -105.5466      1.00000
     19    -105.5424      1.00000
     20    -105.4352      1.00000
     21    -105.3228      1.00000
     22    -105.3115      1.00000
     23    -105.2872      1.00000
     24     -93.5121      1.00000
     25     -93.4810      1.00000
     26     -93.4758      1.00000
     27     -93.4572      1.00000
     28     -93.4341      1.00000
     29     -93.4039      1.00000
     30     -93.2470      1.00000
     31     -93.2310      1.00000
     32     -93.1831      1.00000
     33     -93.0446      1.00000
     34     -93.0113      1.00000
     35     -92.9968      1.00000
     36     -92.9708      1.00000
     37     -92.9660      1.00000
     38     -92.9122      1.00000
     39     -92.4709      1.00000
     40     -92.4048      1.00000
     41     -92.3609      1.00000
     42     -92.3536      1.00000
     43     -92.3072      1.00000
     44     -92.2779      1.00000
     45     -92.2371      1.00000
     46     -92.2175      1.00000
     47     -92.1677      1.00000
     48     -68.5707      1.00000
     49     -68.5377      1.00000
     50     -68.5111      1.00000
     51     -66.6443      1.00000
     52     -66.6317      1.00000
     53     -66.6194      1.00000
     54     -66.4162      1.00000
     55     -66.3971      1.00000
     56     -66.3835      1.00000
     57     -66.0999      1.00000
     58     -66.0768      1.00000
     59     -66.0417      1.00000
     60     -66.0362      1.00000
     61     -66.0049      1.00000
     62     -65.9840      1.00000
     63     -65.9088      1.00000
     64     -65.8849      1.00000
     65     -65.8611      1.00000
     66     -65.7840      1.00000
     67     -65.7778      1.00000
     68     -65.7497      1.00000
     69     -65.7378      1.00000
     70     -65.7168      1.00000
     71     -65.7134      1.00000
     72     -65.7056      1.00000
     73     -65.6829      1.00000
     74     -65.6456      1.00000
     75     -65.3213      1.00000
     76     -65.3104      1.00000
     77     -65.2877      1.00000
     78     -65.2856      1.00000
     79     -65.2181      1.00000
     80     -65.2147      1.00000
     81     -65.2125      1.00000
     82     -65.1699      1.00000
     83     -65.1019      1.00000
     84     -65.0942      1.00000
     85     -65.0817      1.00000
     86     -65.0723      1.00000
     87     -65.0705      1.00000
     88     -65.0540      1.00000
     89     -65.0180      1.00000
     90     -64.9980      1.00000
     91     -64.9692      1.00000
     92     -64.9531      1.00000
     93     -25.4958      1.00000
     94     -25.3775      1.00000
     95     -25.2815      1.00000
     96     -24.6027      1.00000
     97     -24.5930      1.00000
     98     -24.5496      1.00000
     99     -24.4104      1.00000
    100     -24.3634      1.00000
    101     -24.3348      1.00000
    102     -24.2036      1.00000
    103     -24.1683      1.00000
    104     -24.1323      1.00000
    105     -23.8376      1.00000
    106     -23.6851      1.00000
    107     -23.2718      1.00000
    108     -22.9355      1.00000
    109     -22.8971      1.00000
    110     -22.8365      1.00000
    111     -22.6956      1.00000
    112     -22.6878      1.00000
    113     -22.5820      1.00000
    114     -22.5002      1.00000
    115     -22.4632      1.00000
    116     -22.4465      1.00000
    117     -22.3824      1.00000
    118     -22.3375      1.00000
    119     -22.2654      1.00000
    120     -22.2607      1.00000
    121     -22.1840      1.00000
    122     -22.1450      1.00000
    123     -22.1431      1.00000
    124     -22.0887      1.00000
    125     -22.0623      1.00000
    126     -22.0440      1.00000
    127     -22.0321      1.00000
    128     -21.9893      1.00000
    129     -21.9526      1.00000
    130     -21.9396      1.00000
    131     -21.9204      1.00000
    132     -21.8612      1.00000
    133     -21.8366      1.00000
    134     -21.8247      1.00000
    135     -21.7887      1.00000
    136     -21.7200      1.00000
    137     -21.7178      1.00000
    138     -21.6812      1.00000
    139     -21.6169      1.00000
    140     -21.5865      1.00000
    141     -21.5257      1.00000
    142     -21.5157      1.00000
    143     -21.4462      1.00000
    144     -21.4394      1.00000
    145     -21.3810      1.00000
    146     -21.3218      1.00000
    147     -21.2446      1.00000
    148     -21.2206      1.00000
    149     -21.1348      1.00000
    150     -20.9492      1.00000
    151     -20.6998      1.00000
    152     -20.6593      1.00000
    153     -20.5694      1.00000
    154     -20.4873      1.00000
    155     -20.4664      1.00000
    156     -20.4355      1.00000
    157     -20.2251      1.00000
    158     -20.2014      1.00000
    159     -20.1237      1.00000
    160     -19.8750      1.00000
    161     -19.8123      1.00000
    162     -18.5667      1.00000
    163     -18.5401      1.00000
    164     -18.4689      1.00000
    165     -13.8842      1.00000
    166     -13.5535      1.00000
    167     -13.4191      1.00000
    168     -12.6664      1.00000
    169     -12.5229      1.00000
    170     -12.4115      1.00000
    171     -12.2510      1.00000
    172     -11.7361      1.00000
    173     -11.6308      1.00000
    174     -11.5635      1.00000
    175     -11.4702      1.00000
    176     -11.3407      1.00000
    177     -11.2198      1.00000
    178     -10.9224      1.00000
    179     -10.8312      1.00000
    180     -10.6082      1.00000
    181     -10.4999      1.00000
    182     -10.4245      1.00000
    183     -10.2183      1.00000
    184     -10.0964      1.00000
    185     -10.0400      1.00000
    186     -10.0237      1.00000
    187      -9.9489      1.00000
    188      -9.8742      1.00000
    189      -9.8178      1.00000
    190      -9.7398      1.00000
    191      -9.6986      1.00000
    192      -9.6444      1.00000
    193      -9.5701      1.00000
    194      -9.5111      1.00000
    195      -9.4546      1.00000
    196      -9.4143      1.00000
    197      -9.2874      1.00000
    198      -9.2665      1.00000
    199      -9.1699      1.00000
    200      -9.1545      1.00000
    201      -9.0612      1.00000
    202      -9.0272      1.00000
    203      -8.9877      1.00000
    204      -8.9600      1.00000
    205      -8.8397      1.00000
    206      -8.7846      1.00000
    207      -8.7113      1.00000
    208      -8.6659      1.00000
    209      -8.6200      1.00000
    210      -8.5990      1.00000
    211      -8.5920      1.00000
    212      -8.5475      1.00000
    213      -8.5249      1.00000
    214      -8.4992      1.00000
    215      -8.4229      1.00000
    216      -8.3159      1.00000
    217      -8.2486      1.00000
    218      -8.1784      1.00000
    219      -8.0125      1.00000
    220      -7.7878      1.00000
    221      -7.7405      1.00000
    222      -7.7079      1.00000
    223      -7.5665      1.00000
    224      -7.4787      1.00000
    225      -7.3921      1.00000
    226      -7.2994      1.00000
    227      -7.2557      1.00000
    228      -7.1639      1.00000
    229      -7.1466      1.00000
    230      -7.0336      1.00000
    231      -6.9247      1.00000
    232      -6.8749      1.00000
    233      -6.8609      1.00000
    234      -6.7577      1.00000
    235      -6.7444      1.00000
    236      -6.6611      1.00000
    237      -6.5729      1.00000
    238      -6.5699      1.00000
    239      -6.5455      1.00000
    240      -6.5307      1.00000
    241      -6.5035      1.00000
    242      -6.4416      1.00000
    243      -6.4150      1.00000
    244      -6.3935      1.00000
    245      -6.3799      1.00000
    246      -6.3553      1.00000
    247      -6.3362      1.00000
    248      -6.2984      1.00000
    249      -6.2732      1.00000
    250      -6.2557      1.00000
    251      -6.2527      1.00000
    252      -6.2150      1.00000
    253      -6.1910      1.00000
    254      -6.1500      1.00000
    255      -6.1400      1.00000
    256      -6.1023      1.00000
    257      -6.0688      1.00000
    258      -6.0143      1.00000
    259      -5.9913      1.00000
    260      -5.9563      1.00000
    261      -5.9374      1.00000
    262      -5.8820      1.00000
    263      -5.8138      1.00000
    264      -5.7427      1.00000
    265      -5.7214      1.00000
    266      -5.6887      1.00000
    267      -5.6824      1.00000
    268      -5.6750      1.00000
    269      -5.6321      1.00000
    270      -5.6069      1.00000
    271      -5.5327      1.00000
    272      -5.5112      1.00000
    273      -5.4736      1.00000
    274      -5.4427      1.00000
    275      -5.3347      1.00000
    276      -5.2959      1.00000
    277      -5.2589      1.00000
    278      -5.2338      1.00000
    279      -5.1856      1.00000
    280      -5.1589      1.00000
    281      -5.1433      1.00000
    282      -5.1229      1.00000
    283      -5.0772      1.00000
    284      -5.0687      1.00000
    285      -5.0452      1.00000
    286      -5.0215      1.00000
    287      -5.0022      1.00000
    288      -4.9512      1.00000
    289      -4.9440      1.00000
    290      -4.9325      1.00000
    291      -4.8832      1.00000
    292      -4.8781      1.00000
    293      -4.8484      1.00000
    294      -4.8164      1.00000
    295      -4.8033      1.00000
    296      -4.7791      1.00000
    297      -4.7618      1.00000
    298      -4.7171      1.00000
    299      -4.6856      1.00000
    300      -4.6301      1.00000
    301      -4.6137      1.00000
    302      -4.5880      1.00000
    303      -4.5657      1.00000
    304      -4.5538      1.00000
    305      -4.5300      1.00000
    306      -4.5177      1.00000
    307      -4.4760      1.00000
    308      -4.4663      1.00000
    309      -4.4488      1.00000
    310      -4.4307      1.00000
    311      -4.4094      1.00000
    312      -4.3978      1.00000
    313      -4.3656      1.00000
    314      -4.3313      1.00000
    315      -4.3125      1.00000
    316      -4.2442      1.00000
    317      -4.2274      1.00000
    318      -4.2229      1.00000
    319      -4.1601      1.00000
    320      -4.1317      1.00000
    321      -4.1230      1.00000
    322      -4.0798      1.00000
    323      -4.0670      1.00000
    324      -4.0573      1.00000
    325      -4.0237      1.00000
    326      -3.9945      1.00000
    327      -3.9762      1.00000
    328      -3.9591      1.00000
    329      -3.9459      1.00000
    330      -3.9235      1.00000
    331      -3.9146      1.00000
    332      -3.8944      1.00000
    333      -3.8685      1.00000
    334      -3.8554      1.00000
    335      -3.8273      1.00000
    336      -3.8045      1.00000
    337      -3.7753      1.00000
    338      -3.7361      1.00000
    339      -3.7295      1.00000
    340      -3.6577      1.00000
    341      -3.6431      1.00000
    342      -3.6319      1.00000
    343      -3.6141      1.00000
    344      -3.5974      1.00000
    345      -3.5670      1.00000
    346      -3.5378      1.00000
    347      -3.5062      1.00000
    348      -3.4920      1.00000
    349      -3.4520      1.00000
    350      -3.4381      1.00000
    351      -3.4106      1.00000
    352      -3.3905      1.00000
    353      -3.3259      1.00000
    354      -3.2938      1.00000
    355      -3.2842      1.00000
    356      -3.2452      1.00000
    357      -3.2205      1.00000
    358      -3.2115      1.00000
    359      -3.1448      1.00000
    360      -3.1241      1.00000
    361      -3.1159      1.00000
    362      -3.0851      1.00000
    363      -3.0394      1.00000
    364      -3.0307      1.00000
    365      -3.0185      1.00000
    366      -2.9773      1.00000
    367      -2.9513      1.00000
    368      -2.9377      1.00000
    369      -2.8710      1.00000
    370      -2.8285      1.00000
    371      -2.8050      1.00000
    372      -2.7374      1.00000
    373      -2.5552      1.00000
    374      -2.4733      1.00000
    375      -2.2777      1.00000
    376      -2.2138      1.00000
    377      -2.1521      1.00000
    378      -2.0484      1.00000
    379      -2.0175      1.00000
    380      -1.9601      1.00000
    381       0.8337      1.00000
    382       0.8733      1.00000
    383       0.8771      1.00000
    384       0.9202      1.00000
    385       1.0626      1.00000
    386       2.8117      0.00000
    387       3.7222      0.00000
    388       4.3625      0.00000
    389       4.4839      0.00000
    390       4.8913      0.00000
    391       4.9881      0.00000
    392       5.0394      0.00000
    393       5.0934      0.00000
    394       5.1626      0.00000
    395       5.4567      0.00000
    396       5.5310      0.00000
    397       5.6296      0.00000
    398       5.7244      0.00000
    399       5.7704      0.00000
    400       5.8294      0.00000
    401       5.9130      0.00000
    402       5.9176      0.00000
    403       5.9739      0.00000
    404       6.0149      0.00000
    405       6.0469      0.00000
    406       6.0858      0.00000
    407       6.2202      0.00000
    408       6.2846      0.00000
    409       6.4890      0.00000
    410       6.5209      0.00000
    411       6.5385      0.00000
    412       6.6019      0.00000
    413       6.6724      0.00000
    414       6.7108      0.00000
    415       6.7496      0.00000
    416       6.7861      0.00000
    417       6.8407      0.00000
    418       6.8669      0.00000
    419       6.8881      0.00000
    420       6.9090      0.00000
    421       6.9275      0.00000
    422       6.9837      0.00000
    423       7.0063      0.00000
    424       7.0283      0.00000
    425       7.0530      0.00000
    426       7.0980      0.00000
    427       7.1303      0.00000
    428       7.1450      0.00000
    429       7.1855      0.00000
    430       7.2045      0.00000
    431       7.2233      0.00000
    432       7.2463      0.00000
    433       7.3007      0.00000
    434       7.3080      0.00000
    435       7.3280      0.00000
    436       7.3567      0.00000
    437       7.3623      0.00000
    438       7.3968      0.00000
    439       7.4532      0.00000
    440       7.4679      0.00000
    441       7.4870      0.00000
    442       7.5026      0.00000
    443       7.5299      0.00000
    444       7.5854      0.00000
    445       7.6002      0.00000
    446       7.6135      0.00000
    447       7.6477      0.00000
    448       7.6533      0.00000
    449       7.7212      0.00000
    450       7.7425      0.00000
    451       7.7820      0.00000
    452       7.7893      0.00000
    453       7.8189      0.00000
    454       7.8377      0.00000
    455       7.8621      0.00000
    456       7.9256      0.00000
    457       7.9340      0.00000
    458       7.9570      0.00000
    459       7.9996      0.00000
    460       8.0190      0.00000
    461       8.0411      0.00000
    462       8.0635      0.00000
    463       8.0708      0.00000
    464       8.1016      0.00000
    465       8.1174      0.00000
    466       8.1751      0.00000
    467       8.2021      0.00000
    468       8.2239      0.00000
    469       8.2597      0.00000
    470       8.2928      0.00000
    471       8.3113      0.00000
    472       8.3440      0.00000
    473       8.3712      0.00000
    474       8.3898      0.00000
    475       8.4185      0.00000
    476       8.4380      0.00000
    477       8.4902      0.00000
    478       8.5144      0.00000
    479       8.5442      0.00000
    480       8.5904      0.00000
    481       8.6254      0.00000
    482       8.6388      0.00000
    483       8.6672      0.00000
    484       8.7054      0.00000
    485       8.7353      0.00000
    486       8.7473      0.00000
    487       8.7766      0.00000
    488       8.8403      0.00000
    489       8.8449      0.00000
    490       8.9216      0.00000
    491       8.9296      0.00000
    492       8.9906      0.00000
    493       9.0043      0.00000
    494       9.0251      0.00000
    495       9.0541      0.00000
    496       9.0964      0.00000
    497       9.1070      0.00000
    498       9.1231      0.00000
    499       9.1540      0.00000
    500       9.1810      0.00000
    501       9.1998      0.00000
    502       9.2697      0.00000
    503       9.2769      0.00000
    504       9.3247      0.00000
    505       9.3739      0.00000
    506       9.3799      0.00000
    507       9.3971      0.00000
    508       9.4649      0.00000
    509       9.4696      0.00000
    510       9.5272      0.00000
    511       9.5583      0.00000
    512       9.5953      0.00000
    513       9.6504      0.00000
    514       9.6705      0.00000
    515       9.6839      0.00000
    516       9.7402      0.00000
    517       9.7974      0.00000
    518       9.8199      0.00000
    519       9.8810      0.00000
    520       9.8970      0.00000
 Fermi energy:         1.7674870456

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -139.2593      1.00000
      2    -139.2288      1.00000
      3    -139.0030      1.00000
      4    -138.7910      1.00000
      5    -138.7448      1.00000
      6    -138.1993      1.00000
      7    -138.0840      1.00000
      8    -138.0068      1.00000
      9    -112.6772      1.00000
     10    -106.9029      1.00000
     11    -106.6704      1.00000
     12    -106.3431      1.00000
     13    -106.2813      1.00000
     14    -106.1560      1.00000
     15    -106.0158      1.00000
     16    -106.0154      1.00000
     17    -105.9529      1.00000
     18    -105.5466      1.00000
     19    -105.5424      1.00000
     20    -105.4352      1.00000
     21    -105.3228      1.00000
     22    -105.3115      1.00000
     23    -105.2872      1.00000
     24     -93.5122      1.00000
     25     -93.4812      1.00000
     26     -93.4758      1.00000
     27     -93.4573      1.00000
     28     -93.4342      1.00000
     29     -93.4039      1.00000
     30     -93.2470      1.00000
     31     -93.2310      1.00000
     32     -93.1831      1.00000
     33     -93.0446      1.00000
     34     -93.0117      1.00000
     35     -92.9968      1.00000
     36     -92.9708      1.00000
     37     -92.9657      1.00000
     38     -92.9122      1.00000
     39     -92.4710      1.00000
     40     -92.4048      1.00000
     41     -92.3609      1.00000
     42     -92.3536      1.00000
     43     -92.3072      1.00000
     44     -92.2778      1.00000
     45     -92.2371      1.00000
     46     -92.2174      1.00000
     47     -92.1677      1.00000
     48     -68.6219      1.00000
     49     -68.6067      1.00000
     50     -68.5602      1.00000
     51     -66.6444      1.00000
     52     -66.6317      1.00000
     53     -66.6195      1.00000
     54     -66.4162      1.00000
     55     -66.3971      1.00000
     56     -66.3835      1.00000
     57     -66.0999      1.00000
     58     -66.0768      1.00000
     59     -66.0417      1.00000
     60     -66.0362      1.00000
     61     -66.0050      1.00000
     62     -65.9841      1.00000
     63     -65.9093      1.00000
     64     -65.8853      1.00000
     65     -65.8617      1.00000
     66     -65.7840      1.00000
     67     -65.7779      1.00000
     68     -65.7497      1.00000
     69     -65.7378      1.00000
     70     -65.7170      1.00000
     71     -65.7134      1.00000
     72     -65.7056      1.00000
     73     -65.6831      1.00000
     74     -65.6457      1.00000
     75     -65.3213      1.00000
     76     -65.3104      1.00000
     77     -65.2877      1.00000
     78     -65.2856      1.00000
     79     -65.2181      1.00000
     80     -65.2147      1.00000
     81     -65.2125      1.00000
     82     -65.1699      1.00000
     83     -65.1020      1.00000
     84     -65.0942      1.00000
     85     -65.0817      1.00000
     86     -65.0723      1.00000
     87     -65.0705      1.00000
     88     -65.0540      1.00000
     89     -65.0180      1.00000
     90     -64.9980      1.00000
     91     -64.9692      1.00000
     92     -64.9531      1.00000
     93     -25.4960      1.00000
     94     -25.3775      1.00000
     95     -25.2819      1.00000
     96     -24.6058      1.00000
     97     -24.5942      1.00000
     98     -24.5502      1.00000
     99     -24.4109      1.00000
    100     -24.3637      1.00000
    101     -24.3352      1.00000
    102     -24.2040      1.00000
    103     -24.1683      1.00000
    104     -24.1329      1.00000
    105     -23.8380      1.00000
    106     -23.6855      1.00000
    107     -23.2726      1.00000
    108     -22.9368      1.00000
    109     -22.8982      1.00000
    110     -22.8374      1.00000
    111     -22.6966      1.00000
    112     -22.6884      1.00000
    113     -22.5821      1.00000
    114     -22.5024      1.00000
    115     -22.4638      1.00000
    116     -22.4482      1.00000
    117     -22.3827      1.00000
    118     -22.3379      1.00000
    119     -22.2703      1.00000
    120     -22.2614      1.00000
    121     -22.1848      1.00000
    122     -22.1455      1.00000
    123     -22.1435      1.00000
    124     -22.0889      1.00000
    125     -22.0624      1.00000
    126     -22.0446      1.00000
    127     -22.0329      1.00000
    128     -21.9922      1.00000
    129     -21.9553      1.00000
    130     -21.9407      1.00000
    131     -21.9258      1.00000
    132     -21.8622      1.00000
    133     -21.8404      1.00000
    134     -21.8258      1.00000
    135     -21.7895      1.00000
    136     -21.7202      1.00000
    137     -21.7181      1.00000
    138     -21.6813      1.00000
    139     -21.6196      1.00000
    140     -21.5866      1.00000
    141     -21.5258      1.00000
    142     -21.5157      1.00000
    143     -21.4485      1.00000
    144     -21.4411      1.00000
    145     -21.3820      1.00000
    146     -21.3227      1.00000
    147     -21.2451      1.00000
    148     -21.2229      1.00000
    149     -21.1354      1.00000
    150     -20.9879      1.00000
    151     -20.7098      1.00000
    152     -20.6608      1.00000
    153     -20.5702      1.00000
    154     -20.5065      1.00000
    155     -20.4664      1.00000
    156     -20.4357      1.00000
    157     -20.2257      1.00000
    158     -20.2018      1.00000
    159     -20.1237      1.00000
    160     -19.8756      1.00000
    161     -19.8126      1.00000
    162     -18.5667      1.00000
    163     -18.5401      1.00000
    164     -18.4689      1.00000
    165     -13.8846      1.00000
    166     -13.5544      1.00000
    167     -13.4194      1.00000
    168     -12.6670      1.00000
    169     -12.5241      1.00000
    170     -12.4126      1.00000
    171     -12.2520      1.00000
    172     -11.7369      1.00000
    173     -11.6331      1.00000
    174     -11.5643      1.00000
    175     -11.4705      1.00000
    176     -11.3420      1.00000
    177     -11.2207      1.00000
    178     -10.9237      1.00000
    179     -10.8321      1.00000
    180     -10.6092      1.00000
    181     -10.5016      1.00000
    182     -10.4250      1.00000
    183     -10.2200      1.00000
    184     -10.0982      1.00000
    185     -10.0406      1.00000
    186     -10.0244      1.00000
    187      -9.9493      1.00000
    188      -9.8746      1.00000
    189      -9.8182      1.00000
    190      -9.7404      1.00000
    191      -9.6995      1.00000
    192      -9.6453      1.00000
    193      -9.5721      1.00000
    194      -9.5120      1.00000
    195      -9.4556      1.00000
    196      -9.4158      1.00000
    197      -9.2879      1.00000
    198      -9.2687      1.00000
    199      -9.1704      1.00000
    200      -9.1553      1.00000
    201      -9.0618      1.00000
    202      -9.0277      1.00000
    203      -8.9884      1.00000
    204      -8.9609      1.00000
    205      -8.8411      1.00000
    206      -8.7851      1.00000
    207      -8.7121      1.00000
    208      -8.6680      1.00000
    209      -8.6216      1.00000
    210      -8.5999      1.00000
    211      -8.5927      1.00000
    212      -8.5481      1.00000
    213      -8.5267      1.00000
    214      -8.5006      1.00000
    215      -8.4240      1.00000
    216      -8.3172      1.00000
    217      -8.2492      1.00000
    218      -8.1792      1.00000
    219      -8.0142      1.00000
    220      -7.7887      1.00000
    221      -7.7428      1.00000
    222      -7.7089      1.00000
    223      -7.5722      1.00000
    224      -7.4835      1.00000
    225      -7.3922      1.00000
    226      -7.3003      1.00000
    227      -7.2566      1.00000
    228      -7.1773      1.00000
    229      -7.1561      1.00000
    230      -7.0373      1.00000
    231      -6.9259      1.00000
    232      -6.8762      1.00000
    233      -6.8620      1.00000
    234      -6.7599      1.00000
    235      -6.7467      1.00000
    236      -6.6624      1.00000
    237      -6.5737      1.00000
    238      -6.5707      1.00000
    239      -6.5466      1.00000
    240      -6.5318      1.00000
    241      -6.5047      1.00000
    242      -6.4425      1.00000
    243      -6.4156      1.00000
    244      -6.3958      1.00000
    245      -6.3814      1.00000
    246      -6.3571      1.00000
    247      -6.3367      1.00000
    248      -6.2994      1.00000
    249      -6.2739      1.00000
    250      -6.2581      1.00000
    251      -6.2534      1.00000
    252      -6.2157      1.00000
    253      -6.1919      1.00000
    254      -6.1520      1.00000
    255      -6.1417      1.00000
    256      -6.1035      1.00000
    257      -6.0722      1.00000
    258      -6.0171      1.00000
    259      -5.9933      1.00000
    260      -5.9576      1.00000
    261      -5.9425      1.00000
    262      -5.8829      1.00000
    263      -5.8165      1.00000
    264      -5.7439      1.00000
    265      -5.7246      1.00000
    266      -5.7087      1.00000
    267      -5.6860      1.00000
    268      -5.6760      1.00000
    269      -5.6501      1.00000
    270      -5.6087      1.00000
    271      -5.5339      1.00000
    272      -5.5118      1.00000
    273      -5.4761      1.00000
    274      -5.4440      1.00000
    275      -5.3374      1.00000
    276      -5.2963      1.00000
    277      -5.2619      1.00000
    278      -5.2344      1.00000
    279      -5.1883      1.00000
    280      -5.1611      1.00000
    281      -5.1449      1.00000
    282      -5.1270      1.00000
    283      -5.0801      1.00000
    284      -5.0710      1.00000
    285      -5.0533      1.00000
    286      -5.0234      1.00000
    287      -5.0078      1.00000
    288      -4.9535      1.00000
    289      -4.9464      1.00000
    290      -4.9344      1.00000
    291      -4.8884      1.00000
    292      -4.8808      1.00000
    293      -4.8497      1.00000
    294      -4.8204      1.00000
    295      -4.8066      1.00000
    296      -4.7815      1.00000
    297      -4.7646      1.00000
    298      -4.7180      1.00000
    299      -4.6940      1.00000
    300      -4.6476      1.00000
    301      -4.6264      1.00000
    302      -4.6070      1.00000
    303      -4.5712      1.00000
    304      -4.5565      1.00000
    305      -4.5307      1.00000
    306      -4.5183      1.00000
    307      -4.4764      1.00000
    308      -4.4687      1.00000
    309      -4.4499      1.00000
    310      -4.4314      1.00000
    311      -4.4124      1.00000
    312      -4.3984      1.00000
    313      -4.3665      1.00000
    314      -4.3320      1.00000
    315      -4.3147      1.00000
    316      -4.2465      1.00000
    317      -4.2294      1.00000
    318      -4.2266      1.00000
    319      -4.1639      1.00000
    320      -4.1373      1.00000
    321      -4.1254      1.00000
    322      -4.0833      1.00000
    323      -4.0685      1.00000
    324      -4.0589      1.00000
    325      -4.0271      1.00000
    326      -3.9954      1.00000
    327      -3.9770      1.00000
    328      -3.9616      1.00000
    329      -3.9489      1.00000
    330      -3.9245      1.00000
    331      -3.9162      1.00000
    332      -3.8961      1.00000
    333      -3.8699      1.00000
    334      -3.8582      1.00000
    335      -3.8285      1.00000
    336      -3.8053      1.00000
    337      -3.7787      1.00000
    338      -3.7376      1.00000
    339      -3.7302      1.00000
    340      -3.6586      1.00000
    341      -3.6482      1.00000
    342      -3.6328      1.00000
    343      -3.6145      1.00000
    344      -3.5992      1.00000
    345      -3.5715      1.00000
    346      -3.5391      1.00000
    347      -3.5126      1.00000
    348      -3.4935      1.00000
    349      -3.4562      1.00000
    350      -3.4392      1.00000
    351      -3.4123      1.00000
    352      -3.3931      1.00000
    353      -3.3280      1.00000
    354      -3.2963      1.00000
    355      -3.2848      1.00000
    356      -3.2484      1.00000
    357      -3.2217      1.00000
    358      -3.2132      1.00000
    359      -3.1485      1.00000
    360      -3.1281      1.00000
    361      -3.1189      1.00000
    362      -3.0878      1.00000
    363      -3.0406      1.00000
    364      -3.0325      1.00000
    365      -3.0197      1.00000
    366      -2.9781      1.00000
    367      -2.9538      1.00000
    368      -2.9396      1.00000
    369      -2.8750      1.00000
    370      -2.8292      1.00000
    371      -2.8064      1.00000
    372      -2.7384      1.00000
    373      -2.5562      1.00000
    374      -2.4738      1.00000
    375      -2.2779      1.00000
    376      -2.2138      1.00000
    377      -2.1522      1.00000
    378      -2.0484      1.00000
    379      -2.0175      1.00000
    380      -1.9601      1.00000
    381       0.6575      1.00000
    382       0.6807      1.00000
    383       0.7038      1.00000
    384       0.7307      1.00000
    385       0.7439      1.00000
    386       1.4953      1.00000
    387       3.6239      0.00000
    388       4.3382      0.00000
    389       4.4514      0.00000
    390       4.7352      0.00000
    391       4.9062      0.00000
    392       5.0090      0.00000
    393       5.0410      0.00000
    394       5.0931      0.00000
    395       5.4167      0.00000
    396       5.4589      0.00000
    397       5.4774      0.00000
    398       5.5595      0.00000
    399       5.7424      0.00000
    400       5.7725      0.00000
    401       5.8949      0.00000
    402       5.9077      0.00000
    403       5.9601      0.00000
    404       6.0112      0.00000
    405       6.0413      0.00000
    406       6.0758      0.00000
    407       6.2087      0.00000
    408       6.2364      0.00000
    409       6.4091      0.00000
    410       6.4273      0.00000
    411       6.4962      0.00000
    412       6.5676      0.00000
    413       6.6002      0.00000
    414       6.6636      0.00000
    415       6.7244      0.00000
    416       6.7797      0.00000
    417       6.8172      0.00000
    418       6.8566      0.00000
    419       6.8606      0.00000
    420       6.8957      0.00000
    421       6.9129      0.00000
    422       6.9701      0.00000
    423       6.9836      0.00000
    424       7.0160      0.00000
    425       7.0374      0.00000
    426       7.0824      0.00000
    427       7.1150      0.00000
    428       7.1351      0.00000
    429       7.1667      0.00000
    430       7.1919      0.00000
    431       7.2048      0.00000
    432       7.2302      0.00000
    433       7.2768      0.00000
    434       7.2907      0.00000
    435       7.3200      0.00000
    436       7.3397      0.00000
    437       7.3538      0.00000
    438       7.3864      0.00000
    439       7.4363      0.00000
    440       7.4628      0.00000
    441       7.4652      0.00000
    442       7.4951      0.00000
    443       7.5154      0.00000
    444       7.5518      0.00000
    445       7.5850      0.00000
    446       7.6076      0.00000
    447       7.6324      0.00000
    448       7.6422      0.00000
    449       7.7087      0.00000
    450       7.7240      0.00000
    451       7.7705      0.00000
    452       7.7717      0.00000
    453       7.8118      0.00000
    454       7.8248      0.00000
    455       7.8574      0.00000
    456       7.8852      0.00000
    457       7.9267      0.00000
    458       7.9409      0.00000
    459       7.9876      0.00000
    460       7.9896      0.00000
    461       8.0223      0.00000
    462       8.0378      0.00000
    463       8.0570      0.00000
    464       8.0888      0.00000
    465       8.0922      0.00000
    466       8.1644      0.00000
    467       8.1952      0.00000
    468       8.2130      0.00000
    469       8.2449      0.00000
    470       8.2761      0.00000
    471       8.2934      0.00000
    472       8.3203      0.00000
    473       8.3446      0.00000
    474       8.3779      0.00000
    475       8.3989      0.00000
    476       8.4321      0.00000
    477       8.4777      0.00000
    478       8.5055      0.00000
    479       8.5279      0.00000
    480       8.5835      0.00000
    481       8.6036      0.00000
    482       8.6311      0.00000
    483       8.6504      0.00000
    484       8.6793      0.00000
    485       8.7248      0.00000
    486       8.7373      0.00000
    487       8.7635      0.00000
    488       8.8310      0.00000
    489       8.8361      0.00000
    490       8.9053      0.00000
    491       8.9185      0.00000
    492       8.9712      0.00000
    493       8.9918      0.00000
    494       9.0091      0.00000
    495       9.0413      0.00000
    496       9.0798      0.00000
    497       9.0907      0.00000
    498       9.1149      0.00000
    499       9.1437      0.00000
    500       9.1744      0.00000
    501       9.1934      0.00000
    502       9.2577      0.00000
    503       9.2728      0.00000
    504       9.3081      0.00000
    505       9.3606      0.00000
    506       9.3725      0.00000
    507       9.3811      0.00000
    508       9.4597      0.00000
    509       9.4640      0.00000
    510       9.5201      0.00000
    511       9.5450      0.00000
    512       9.5883      0.00000
    513       9.6449      0.00000
    514       9.6649      0.00000
    515       9.6707      0.00000
    516       9.7200      0.00000
    517       9.7939      0.00000
    518       9.8037      0.00000
    519       9.8752      0.00000
    520       9.8916      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
-79.974  15.777 -16.166  -0.006   0.017   0.028  -0.005   0.015
 15.777   3.761  -6.487   0.001  -0.003  -0.004   0.000  -0.002
-16.166  -6.487  15.922   0.003   0.016  -0.018   0.002   0.012
 -0.006   0.001   0.003 -72.338   0.002   0.007 -63.093   0.004
  0.017  -0.003   0.016   0.002 -72.328   0.009   0.004 -63.079
  0.028  -0.004  -0.018   0.007   0.009 -72.333   0.004   0.000
 -0.005   0.000   0.002 -63.093   0.004   0.004 -55.078   0.005
  0.015  -0.002   0.012   0.004 -63.079   0.000   0.005 -55.061
  0.024  -0.003  -0.011   0.004   0.000 -63.079   0.001  -0.005
 -0.001   0.002  -0.007   9.147  -0.018   0.027   5.511  -0.020
  0.012   0.000  -0.004  -0.018   9.090   0.079  -0.020   5.449
  0.008  -0.006   0.027   0.027   0.079   9.043   0.029   0.086
  0.006  -0.014   0.015   0.040  -0.003  -0.003   0.037  -0.002
  0.004   0.010  -0.012   0.003  -0.004  -0.003   0.002  -0.004
  0.005   0.002  -0.004   0.006   0.003  -0.024   0.006   0.002
  0.005  -0.041   0.047  -0.003   0.029   0.015  -0.002   0.027
  0.005   0.028  -0.033   0.011   0.006   0.031   0.011   0.006
 -0.025   0.006   0.027  -0.024   0.001   0.003  -0.020   0.001
  0.012  -0.004  -0.019  -0.005   0.003   0.001  -0.004   0.003
 -0.002  -0.001  -0.001  -0.003  -0.005   0.015  -0.003  -0.004
 -0.064   0.019   0.080   0.001  -0.019  -0.010   0.001  -0.017
  0.037  -0.012  -0.053  -0.005  -0.003  -0.021  -0.004  -0.002
  0.042   0.016  -0.009  -0.010  -0.001   0.002  -0.013  -0.001
 -0.027  -0.013   0.007   0.013   0.002  -0.001   0.013   0.002
 -0.003  -0.002   0.002  -0.002   0.014   0.004  -0.003   0.014
  0.120   0.051  -0.029  -0.001  -0.012   0.017  -0.001  -0.014
 -0.078  -0.036   0.019  -0.003   0.002  -0.010  -0.005   0.001
  0.002   0.001  -0.002   0.015   0.004  -0.011   0.012   0.003
 -0.001  -0.001  -0.001  -0.017  -0.010   0.011  -0.013  -0.007
  0.001   0.000  -0.002   0.005   0.007  -0.000   0.004   0.006
 -0.002  -0.001  -0.001  -0.005  -0.003   0.019  -0.004  -0.002
 -0.002  -0.001  -0.000  -0.000  -0.025   0.004  -0.000  -0.019
  0.003   0.002   0.001  -0.001   0.022  -0.029  -0.001   0.017
 -0.002  -0.001   0.000   0.004  -0.005   0.022   0.003  -0.004
 -0.005  -0.002  -0.002  -0.020  -0.011   0.018  -0.025  -0.011
  0.003  -0.000   0.001   0.018   0.017  -0.024   0.025   0.019
 -0.003  -0.001  -0.001  -0.009  -0.013   0.004  -0.011  -0.014
  0.004   0.000   0.002   0.009   0.008  -0.031   0.010   0.008
  0.004   0.000   0.001   0.004   0.036  -0.017   0.003   0.044
 -0.007  -0.000  -0.002  -0.003  -0.042   0.052  -0.001  -0.046
  0.004   0.001   0.001   0.001   0.014  -0.040  -0.002   0.014
 pseudopotential strength for first ion, spin component:           2
-80.014  15.797 -16.151  -0.008   0.011   0.041  -0.007   0.009
 15.797   3.735  -6.568   0.002   0.002  -0.011   0.002   0.002
-16.151  -6.568  15.472  -0.003  -0.003   0.017  -0.002   0.000
 -0.008   0.002  -0.003 -72.409   0.015  -0.003 -63.143   0.012
  0.011   0.002  -0.003   0.015 -72.351  -0.018   0.012 -63.095
  0.041  -0.011   0.017  -0.003  -0.018 -72.340  -0.003  -0.015
 -0.007   0.002  -0.002 -63.143   0.012  -0.003 -55.117   0.010
  0.009   0.002   0.000   0.012 -63.095  -0.015   0.010 -55.077
  0.037  -0.011   0.007  -0.003  -0.015 -63.085  -0.002  -0.012
 -0.008  -0.001   0.004   9.101   0.007  -0.003   5.453   0.005
 -0.010  -0.009   0.028   0.007   9.135  -0.010   0.005   5.480
  0.049   0.008  -0.044  -0.003  -0.010   9.136  -0.001  -0.004
 -0.004   0.001  -0.013   0.040  -0.001  -0.006   0.035  -0.001
  0.016  -0.003   0.011   0.003  -0.006  -0.001   0.003  -0.005
  0.014  -0.004   0.006   0.005   0.005  -0.023   0.004   0.005
 -0.021   0.004  -0.038  -0.001   0.038   0.006  -0.001   0.031
  0.039  -0.007   0.031   0.008   0.001   0.037   0.008   0.002
 -0.002  -0.004   0.019  -0.031  -0.002   0.010  -0.030  -0.001
 -0.011   0.004  -0.013  -0.002   0.007  -0.002   0.000   0.006
 -0.015   0.003   0.001  -0.002  -0.004   0.017  -0.002  -0.002
  0.003  -0.012   0.052  -0.002  -0.039   0.009  -0.001  -0.035
 -0.024   0.011  -0.037  -0.002   0.005  -0.037  -0.003   0.003
  0.004   0.008  -0.005   0.024   0.005  -0.012   0.020   0.005
  0.007  -0.006   0.005  -0.004  -0.009   0.005  -0.004  -0.008
  0.014  -0.000   0.002   0.000  -0.002  -0.012  -0.000  -0.002
  0.008   0.025  -0.016   0.005   0.042  -0.025   0.005   0.038
  0.013  -0.018   0.014  -0.003  -0.011   0.038  -0.004  -0.011
  0.003   0.000  -0.009   0.004  -0.001   0.001   0.003  -0.001
 -0.002  -0.000   0.008  -0.003   0.001  -0.000  -0.002   0.001
  0.001   0.000  -0.004   0.001   0.001   0.001   0.001   0.000
 -0.003  -0.000   0.010  -0.001   0.001   0.001  -0.001   0.001
 -0.003  -0.000   0.009   0.001  -0.002  -0.002   0.001  -0.000
  0.006   0.000  -0.017  -0.002   0.001   0.001  -0.002  -0.000
 -0.003  -0.000   0.009   0.002   0.001   0.001   0.001   0.001
 -0.005  -0.005   0.001  -0.021   0.006  -0.006  -0.019   0.005
  0.003   0.004  -0.000   0.013  -0.006   0.003   0.013  -0.005
 -0.003  -0.002   0.001  -0.010  -0.005  -0.004  -0.008  -0.004
  0.004   0.005  -0.001   0.004  -0.013  -0.000   0.004  -0.010
  0.005   0.005  -0.001  -0.004   0.007   0.011  -0.004   0.008
 -0.008  -0.008   0.001   0.013  -0.001  -0.008   0.011  -0.003
  0.005   0.005  -0.000  -0.007  -0.009  -0.007  -0.007  -0.007
 total augmentation occupancy for first ion, spin component:           1
  2.002   0.007   0.005  -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
  0.007   1.063  -0.001   0.011   0.054  -0.138  -0.011  -0.057   0.147   0.001   0.002  -0.005   0.059  -0.048  -0.005   0.188
  0.005  -0.001   0.000  -0.000  -0.001   0.002   0.000   0.001  -0.001  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.011  -0.000   2.007   0.042  -0.071  -0.027  -0.045   0.076   0.002   0.001  -0.002   0.039  -0.003   0.020  -0.022
 -0.000   0.054  -0.001   0.042   2.128  -0.190  -0.045  -0.157   0.202   0.001   0.005  -0.005  -0.020   0.016  -0.007  -0.042
  0.000  -0.138   0.002  -0.071  -0.190   2.293   0.076   0.202  -0.333  -0.002  -0.005   0.009   0.034  -0.019  -0.026   0.098
  0.000  -0.011   0.000  -0.027  -0.045   0.076   0.055   0.048  -0.081  -0.001  -0.001   0.002  -0.043   0.003  -0.022   0.024
  0.000  -0.057   0.001  -0.045  -0.157   0.202   0.048   0.192  -0.214  -0.001  -0.005   0.006   0.022  -0.017   0.007   0.045
 -0.001   0.147  -0.001   0.076   0.202  -0.333  -0.081  -0.214   0.380   0.002   0.006  -0.010  -0.037   0.021   0.028  -0.107
 -0.000   0.001  -0.000   0.002   0.001  -0.002  -0.001  -0.001   0.002   0.000   0.000  -0.000   0.002  -0.001   0.001  -0.001
 -0.000   0.002  -0.000   0.001   0.005  -0.005  -0.001  -0.005   0.006   0.000   0.000  -0.000  -0.001   0.000  -0.001  -0.001
  0.000  -0.005   0.000  -0.002  -0.005   0.009   0.002   0.006  -0.010  -0.000  -0.000   0.000   0.001  -0.001  -0.001   0.003
  0.000   0.059  -0.000   0.039  -0.020   0.034  -0.043   0.022  -0.037   0.002  -0.001   0.001   1.995   0.004  -0.001  -0.015
 -0.000  -0.048   0.000  -0.003   0.016  -0.019   0.003  -0.017   0.021  -0.001   0.000  -0.001   0.004   2.001   0.003   0.010
  0.000  -0.005   0.000   0.020  -0.007  -0.026  -0.022   0.007   0.028   0.001  -0.001  -0.001  -0.001   0.003   2.003   0.001
  0.000   0.188  -0.000  -0.022  -0.042   0.098   0.024   0.045  -0.107  -0.001  -0.001   0.003  -0.015   0.010   0.001   1.963
 -0.000  -0.133   0.000   0.047   0.041  -0.032  -0.051  -0.045   0.034   0.002   0.001  -0.000   0.007  -0.009  -0.005   0.030
  0.000  -0.004  -0.000   0.004   0.005  -0.009  -0.005  -0.005   0.010   0.000   0.000  -0.000  -0.007   0.000   0.001   0.000
 -0.000   0.001   0.000  -0.002  -0.005   0.005   0.002   0.005  -0.005  -0.000  -0.000   0.000   0.000  -0.008  -0.002   0.000
  0.000  -0.002   0.000   0.000  -0.001  -0.001  -0.000   0.001   0.002   0.000  -0.000  -0.000   0.001  -0.002  -0.008   0.001
  0.001  -0.008  -0.000   0.005   0.018  -0.023  -0.005  -0.020   0.025   0.000   0.000  -0.001   0.000   0.000   0.001  -0.009
 -0.000   0.005   0.000  -0.003  -0.010   0.017   0.003   0.010  -0.018  -0.000  -0.000   0.000   0.001   0.001   0.002   0.000
  0.000  -0.000  -0.000   0.001   0.001  -0.001  -0.001  -0.001   0.001   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000  -0.001  -0.001   0.001   0.000   0.001  -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  -0.001   0.000
  0.000  -0.001  -0.000   0.001   0.003  -0.003  -0.001  -0.003   0.003   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.001
 -0.000   0.001   0.000  -0.000  -0.001   0.003   0.000   0.001  -0.003  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000
 -0.001  -0.001   0.000  -0.004  -0.003   0.006   0.002   0.003  -0.005  -0.000  -0.000   0.000  -0.005  -0.001   0.001   0.000
  0.000  -0.000  -0.000   0.005   0.005  -0.005  -0.002  -0.004   0.004   0.000   0.000  -0.000   0.000  -0.004   0.000  -0.001
 -0.000  -0.001   0.000  -0.001  -0.002   0.000   0.000   0.001  -0.001  -0.000  -0.000   0.000   0.003   0.002   0.001   0.000
  0.001   0.000  -0.000   0.002   0.005  -0.009  -0.001  -0.004   0.006   0.000   0.000  -0.000  -0.001  -0.000   0.001   0.003
  0.001   0.000  -0.000   0.001   0.008  -0.004  -0.001  -0.005   0.004   0.000   0.000  -0.000  -0.001   0.001  -0.004  -0.000
 -0.001  -0.000   0.000  -0.002  -0.009   0.013   0.002   0.007  -0.010  -0.000  -0.000   0.000  -0.000  -0.001   0.000  -0.002
  0.001   0.001  -0.000  -0.001   0.003  -0.007  -0.000  -0.003   0.005   0.000   0.000  -0.000  -0.002  -0.001  -0.002  -0.001
 -0.000   0.000   0.000  -0.001  -0.000   0.001   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   0.001   0.001  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.001   0.000  -0.000
 -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000  -0.000   0.000   0.001  -0.001  -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   0.002  -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  -0.001   0.002   0.000   0.000  -0.001  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.001
  0.000  -0.000  -0.000  -0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -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   0.001
 -0.000  -0.788   0.001  -0.053  -0.151   0.302   0.058   0.165  -0.330  -0.002  -0.005   0.009   0.060  -0.049  -0.018   0.187
  0.000   0.001  -0.000   0.000   0.000  -0.001  -0.000  -0.000   0.001   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.001
 -0.000  -0.053   0.000  -0.008  -0.010   0.019   0.007   0.012  -0.023  -0.000  -0.000   0.000   0.049  -0.023   0.002   0.008
 -0.000  -0.151   0.000  -0.010  -0.033   0.054   0.012   0.040  -0.064  -0.000  -0.001   0.001   0.009  -0.016  -0.021   0.079
  0.000   0.302  -0.001   0.019   0.054  -0.106  -0.023  -0.064   0.122   0.000   0.001  -0.003  -0.024   0.010  -0.018  -0.065
  0.000   0.058  -0.000   0.007   0.012  -0.023  -0.005  -0.015   0.027   0.000   0.000  -0.001  -0.053   0.025  -0.002  -0.009
  0.000   0.165  -0.000   0.012   0.040  -0.064  -0.015  -0.047   0.076   0.000   0.001  -0.002  -0.010   0.018   0.022  -0.086
 -0.000  -0.330   0.001  -0.023  -0.064   0.122   0.027   0.076  -0.139  -0.001  -0.002   0.004   0.026  -0.011   0.019   0.071
 -0.000  -0.002   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.001  -0.000  -0.000   0.000   0.002  -0.001   0.000   0.000
 -0.000  -0.005   0.000  -0.000  -0.001   0.001   0.000   0.001  -0.002  -0.000  -0.000   0.000   0.000  -0.001  -0.001   0.003
  0.000   0.009  -0.000   0.000   0.001  -0.003  -0.001  -0.002   0.004   0.000   0.000  -0.000  -0.001   0.000  -0.001  -0.002
  0.000   0.060  -0.000   0.049   0.009  -0.024  -0.053  -0.010   0.026   0.002   0.000  -0.001   0.002   0.003   0.001  -0.011
 -0.000  -0.049   0.000  -0.023  -0.016   0.010   0.025   0.018  -0.011  -0.001  -0.001   0.000   0.003   0.002  -0.001   0.010
 -0.000  -0.018   0.000   0.002  -0.021  -0.018  -0.002   0.022   0.019   0.000  -0.001  -0.001   0.001  -0.001   0.004   0.003
  0.001   0.187  -0.001   0.008   0.079  -0.065  -0.009  -0.086   0.071   0.000   0.003  -0.002  -0.011   0.010   0.003  -0.030
 -0.000  -0.135   0.001  -0.003  -0.022   0.071   0.003   0.024  -0.078  -0.000  -0.001   0.003   0.008  -0.007  -0.002   0.027
  0.000  -0.004   0.000  -0.001  -0.001   0.001   0.001   0.001  -0.001  -0.000  -0.000   0.000  -0.009   0.002  -0.001   0.001
 -0.000   0.003  -0.000   0.001   0.001  -0.001  -0.000  -0.001   0.001   0.000   0.000  -0.000   0.002  -0.007  -0.000  -0.000
 -0.000   0.002  -0.000   0.000   0.001  -0.000  -0.000  -0.001   0.001   0.000   0.000  -0.000  -0.001  -0.000  -0.009   0.001
  0.001  -0.011   0.000  -0.001  -0.003   0.004   0.001   0.002  -0.004  -0.000  -0.000   0.000   0.001  -0.000   0.001  -0.007
 -0.000   0.008  -0.000   0.000   0.001  -0.003  -0.000  -0.001   0.003   0.000   0.000  -0.000  -0.001   0.002   0.002  -0.001
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.001   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  -0.001  -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
 -0.001  -0.001   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   0.001
  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  -0.001
  0.000   0.002  -0.000  -0.003   0.001   0.000  -0.000  -0.001   0.001  -0.000   0.000  -0.000  -0.004   0.000  -0.000  -0.001
 -0.000  -0.002   0.000   0.003   0.000   0.000   0.000   0.001  -0.001  -0.000  -0.000   0.000   0.002  -0.004  -0.000   0.001
  0.000   0.001  -0.000  -0.001  -0.001  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.001   0.002   0.001  -0.000
 -0.000  -0.003   0.000   0.000  -0.001  -0.001   0.000   0.001  -0.001  -0.000  -0.000   0.000   0.000  -0.001   0.002   0.003
 -0.000  -0.003   0.000  -0.001   0.003   0.002   0.000   0.001  -0.001  -0.000  -0.000   0.000   0.000  -0.000  -0.004   0.003
  0.001   0.004  -0.000   0.001  -0.001   0.001  -0.000  -0.001   0.002   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.005
 -0.000  -0.002   0.000  -0.002  -0.000  -0.002   0.000   0.001  -0.001  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.001
  0.000   0.000  -0.000  -0.001   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.001   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   0.001   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


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


    FORLOC:  cpu time      0.0041: real time      0.0041
    FORNL :  cpu time      0.2415: real time      0.2421
    STRESS:  cpu time      2.9355: real time      2.9436
    FORCOR:  cpu time      0.4036: real time      0.4047
    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  1030.52587  1030.52587  1030.52587
  Ewald    -855.59821   -48.66177 -7384.37796 -1121.82219 -1699.58082 -3168.71596
  Hartree 22045.32821 22874.58596 16578.09659 -1041.51467 -1602.41425 -2931.74887
  E(xc)   -4579.27935 -4579.81702 -4579.60297     0.52144     0.05972     0.25883
  Local  -36617.59822-38247.27723-24608.86495  2151.78616  3302.62947  6096.62230
  n-local   430.23419   435.07794   420.29834    -3.94585    -0.47694    -2.55942
  augment  3756.87301  3755.60140  3754.95320     2.68691    -0.20013     1.18281
  Kinetic 14789.60862 14779.84590 14788.82132    12.19463     0.01232     4.85856
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.09412    -0.11894    -0.15055    -0.09358     0.02937    -0.10175
  in kB       0.06789    -0.08579    -0.10859    -0.06750     0.02118    -0.07339
  external pressure =       -0.04 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2221.23
      direct lattice vectors                 reciprocal lattice vectors
    13.883894640  0.036006260  0.096018831     0.071923565  0.041417285 -0.000733966
    -6.912032472 12.003012295 -0.007948611    -0.000213503  0.083189258 -0.000323760
     0.105839159  0.052071660 13.309873965    -0.000518992 -0.000249108  0.075137293

  length of vectors
    13.884273350 13.850940771 13.310396627     0.082999574  0.083190162  0.075139498


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.105E+04 0.256E+03 -.242E+03   0.105E+04 -.257E+03 0.240E+03   -.715E+01 0.107E+01 0.236E+01
   -.294E+01 -.122E+03 -.342E+03   0.135E+02 0.123E+03 0.342E+03   -.106E+02 -.813E+00 0.767E+00
   -.123E+03 -.318E+03 -.173E+03   0.128E+03 0.326E+03 0.175E+03   -.464E+01 -.774E+01 -.224E+01
   0.420E+01 -.146E+03 -.379E+03   -.113E+02 0.140E+03 0.380E+03   0.712E+01 0.615E+01 -.951E+00
   -.334E+03 0.149E+02 -.256E+03   0.322E+03 -.150E+02 0.253E+03   0.112E+02 0.996E-01 0.276E+01
   0.244E+03 0.650E+01 0.306E+03   -.254E+03 -.610E+01 -.309E+03   0.934E+01 -.402E+00 0.242E+01
   0.209E+03 -.977E+02 0.321E+03   -.218E+03 0.982E+02 -.322E+03   0.858E+01 -.504E+00 0.816E+00
   0.282E+03 0.164E+03 0.410E+03   -.276E+03 -.154E+03 -.407E+03   -.556E+01 -.976E+01 -.337E+01
   0.451E+02 0.251E+03 0.303E+03   -.410E+02 -.241E+03 -.302E+03   -.400E+01 -.989E+01 -.996E+00
   -.118E+03 -.196E+03 -.186E+03   0.113E+03 0.205E+03 0.187E+03   0.571E+01 -.881E+01 -.184E+01
   0.309E+03 0.555E+02 -.243E+03   -.306E+03 -.561E+02 0.246E+03   -.325E+01 0.624E+00 -.313E+01
   -.106E+03 -.346E+03 0.227E+03   0.110E+03 0.342E+03 -.232E+03   -.388E+01 0.388E+01 0.452E+01
   0.241E+03 0.145E+02 -.108E+03   -.240E+03 -.202E+02 0.111E+03   -.101E+01 0.583E+01 -.222E+01
   0.803E+02 -.180E+03 0.165E+03   -.919E+02 0.181E+03 -.169E+03   0.116E+02 -.863E+00 0.395E+01
   -.160E+03 -.243E+03 0.241E+03   0.170E+03 0.239E+03 -.248E+03   -.955E+01 0.421E+01 0.645E+01
   0.172E+03 -.110E+03 0.263E+03   -.182E+03 0.114E+03 -.268E+03   0.975E+01 -.447E+01 0.522E+01
   0.173E+03 -.398E+02 0.280E+03   -.173E+03 0.444E+02 -.281E+03   -.106E+00 -.459E+01 0.175E+01
   0.176E+03 -.730E+02 -.131E+03   -.180E+03 0.678E+02 0.135E+03   0.413E+01 0.520E+01 -.396E+01
   -.127E+03 0.223E+03 -.200E+03   0.126E+03 -.220E+03 0.200E+03   0.727E+00 -.361E+01 0.343E+00
   -.151E+02 -.194E+03 -.279E+03   0.171E+02 0.204E+03 0.284E+03   -.201E+01 -.100E+02 -.558E+01
   0.108E+03 0.197E+03 0.148E+03   -.107E+03 -.197E+03 -.148E+03   -.132E+01 0.618E+00 0.294E+00
   -.445E+02 0.883E+02 -.381E+02   0.428E+02 -.867E+02 0.376E+02   0.174E+01 -.161E+01 0.532E+00
   -.218E+02 -.226E+03 -.205E+03   0.219E+02 0.237E+03 0.211E+03   -.107E+00 -.108E+02 -.548E+01
   0.164E+02 0.122E+03 0.105E+03   -.173E+02 -.116E+03 -.102E+03   0.859E+00 -.649E+01 -.342E+01
   -.101E+03 0.807E+01 -.928E+02   0.992E+02 -.473E+01 0.896E+02   0.189E+01 -.346E+01 0.332E+01
   -.852E+01 -.277E+02 0.357E+02   0.719E+01 0.289E+02 -.343E+02   0.139E+01 -.125E+01 -.157E+01
   -.326E+01 0.136E+03 0.960E+02   0.182E-01 -.135E+03 -.946E+02   0.345E+01 -.143E+01 -.146E+01
   -.361E+02 0.768E+02 0.808E+02   0.378E+02 -.714E+02 -.782E+02   -.189E+01 -.569E+01 -.271E+01
   -.979E+02 -.556E+01 -.118E+03   0.929E+02 0.862E+01 0.115E+03   0.526E+01 -.325E+01 0.326E+01
   -.122E+03 0.543E+02 -.827E+02   0.117E+03 -.504E+02 0.789E+02   0.566E+01 -.415E+01 0.397E+01
   0.117E+03 0.142E+01 0.785E+02   -.117E+03 -.176E+01 -.780E+02   0.357E-02 0.289E+00 -.662E+00
   -.151E+03 -.229E+02 0.684E+02   0.151E+03 0.197E+02 -.661E+02   -.642E-01 0.337E+01 -.249E+01
   0.112E+03 0.105E+03 -.103E+03   -.113E+03 -.107E+03 0.101E+03   0.527E+00 0.208E+01 0.236E+01
   0.539E+02 -.640E+02 -.111E+03   -.545E+02 0.649E+02 0.112E+03   0.491E+00 -.961E+00 -.298E+00
   0.360E+02 0.823E+02 -.718E+02   -.324E+02 -.816E+02 0.706E+02   -.380E+01 -.751E+00 0.123E+01
   -.139E+03 -.629E+02 0.100E+03   0.139E+03 0.572E+02 -.976E+02   -.753E-01 0.600E+01 -.286E+01
   0.106E+03 0.111E+03 0.181E+02   -.104E+03 -.112E+03 -.198E+02   -.296E+01 0.173E+01 0.181E+01
   -.120E+03 0.120E+03 -.310E+03   0.137E+03 -.103E+03 0.337E+03   -.166E+02 -.170E+02 -.266E+02
   0.120E+02 0.218E+03 -.383E+03   -.380E+01 -.213E+03 0.414E+03   -.828E+01 -.490E+01 -.308E+02
   0.162E+03 -.218E+03 -.343E+03   -.172E+03 0.232E+03 0.356E+03   0.107E+02 -.137E+02 -.129E+02
   -.116E+03 0.729E+01 0.326E+03   0.113E+03 0.199E+02 -.351E+03   0.340E+01 -.274E+02 0.242E+02
   0.218E+03 -.253E+03 0.378E+03   -.227E+03 0.273E+03 -.393E+03   0.875E+01 -.198E+02 0.147E+02
   0.597E+02 -.242E+03 -.266E+03   -.725E+02 0.259E+03 0.278E+03   0.128E+02 -.170E+02 -.117E+02
   -.164E+03 -.199E+02 0.284E+03   0.160E+03 0.463E+02 -.307E+03   0.358E+01 -.265E+02 0.236E+02
   -.867E+02 -.187E+03 -.210E+03   0.632E+02 0.203E+03 0.223E+03   0.235E+02 -.160E+02 -.134E+02
   0.152E+03 -.109E+03 0.159E+03   -.177E+03 0.997E+02 -.167E+03   0.250E+02 0.925E+01 0.822E+01
   0.125E+03 -.195E+03 0.336E+03   -.133E+03 0.213E+03 -.349E+03   0.734E+01 -.183E+02 0.134E+02
   -.360E+02 0.129E+03 -.223E+03   0.454E+02 -.118E+03 0.253E+03   -.940E+01 -.103E+02 -.300E+02
   -.138E+03 0.335E+02 0.310E+03   0.138E+03 -.119E+02 -.336E+03   -.526E+00 -.216E+02 0.254E+02
   0.491E+02 0.100E+03 -.322E+03   -.698E+02 -.846E+02 0.347E+03   0.208E+02 -.154E+02 -.247E+02
   -.159E+03 0.116E+03 0.341E+03   0.146E+03 -.118E+03 -.371E+03   0.126E+02 0.256E+01 0.298E+02
   0.244E+02 0.101E+03 -.302E+03   -.439E+02 -.845E+02 0.328E+03   0.195E+02 -.170E+02 -.268E+02
   0.141E+03 0.180E+03 0.292E+03   -.122E+03 -.185E+03 -.319E+03   -.189E+02 0.481E+01 0.269E+02
   0.176E+03 0.425E+02 -.282E+03   -.175E+03 -.645E+02 0.301E+03   -.713E+00 0.221E+02 -.189E+02
   -.186E+03 0.606E+02 0.348E+03   0.173E+03 -.626E+02 -.378E+03   0.135E+02 0.195E+01 0.303E+02
   -.208E+03 -.407E+03 0.762E+02   0.217E+03 0.427E+03 -.813E+02   -.974E+01 -.204E+02 0.510E+01
   0.533E+02 -.324E+03 0.200E+02   -.396E+02 0.343E+03 -.431E+02   -.138E+02 -.189E+02 0.232E+02
   0.374E+03 0.324E+02 -.105E+03   -.401E+03 -.126E+02 0.107E+03   0.274E+02 -.198E+02 -.180E+01
   -.178E+03 0.290E+03 0.331E+02   0.198E+03 -.323E+03 -.370E+02   -.199E+02 0.331E+02 0.388E+01
   -.120E+03 -.504E+03 0.777E+02   0.122E+03 0.528E+03 -.824E+02   -.217E+01 -.248E+02 0.463E+01
   0.449E+03 -.109E+03 -.438E+02   -.471E+03 0.122E+03 0.507E+02   0.226E+02 -.128E+02 -.697E+01
   -.202E+03 0.199E+03 -.152E+02   0.222E+03 -.230E+03 0.121E+02   -.204E+02 0.316E+02 0.315E+01
   0.445E+03 -.162E+03 -.896E+01   -.469E+03 0.173E+03 0.127E+02   0.240E+02 -.110E+02 -.372E+01
   -.186E+03 0.346E+03 -.433E+02   0.185E+03 -.381E+03 0.373E+02   0.783E+00 0.347E+02 0.593E+01
   0.214E+03 -.390E+03 0.227E+02   -.224E+03 0.409E+03 -.234E+02   0.105E+02 -.193E+02 0.626E+00
   -.222E+03 0.362E+02 -.292E+03   0.243E+03 -.433E+02 0.301E+03   -.210E+02 0.707E+01 -.888E+01
   0.272E+03 -.244E+03 -.651E+01   -.270E+03 0.275E+03 0.179E+02   -.171E+01 -.314E+02 -.114E+02
   0.191E+03 -.382E+03 -.415E+02   -.202E+03 0.401E+03 0.425E+02   0.116E+02 -.194E+02 -.110E+01
   -.320E+03 -.900E+02 -.875E+02   0.351E+03 0.979E+02 0.107E+03   -.320E+02 -.794E+01 -.195E+02
   -.414E+03 0.724E+02 -.192E+03   0.443E+03 -.585E+02 0.202E+03   -.288E+02 -.140E+02 -.958E+01
   0.210E+03 0.375E+03 0.280E+03   -.238E+03 -.393E+03 -.290E+03   0.282E+02 0.180E+02 0.950E+01
   0.204E+03 0.305E+03 0.989E+02   -.236E+03 -.317E+03 -.103E+03   0.327E+02 0.118E+02 0.382E+01
   0.804E+02 0.386E+03 0.155E+03   -.105E+03 -.408E+03 -.160E+03   0.252E+02 0.214E+02 0.466E+01
   -.474E+02 -.859E+02 -.363E+03   0.257E+02 0.890E+02 0.389E+03   0.219E+02 -.318E+01 -.267E+02
   -.116E+03 -.960E+02 -.514E+03   0.127E+03 0.995E+02 0.541E+03   -.110E+02 -.357E+01 -.264E+02
   0.208E+03 0.618E+02 -.357E+03   -.207E+03 -.849E+02 0.384E+03   -.111E+01 0.231E+02 -.272E+02
   0.204E+03 0.259E+03 0.319E+03   -.191E+03 -.278E+03 -.339E+03   -.131E+02 0.189E+02 0.195E+02
   -.174E+03 -.157E+03 0.315E+03   0.195E+03 0.146E+03 -.341E+03   -.211E+02 0.114E+02 0.262E+02
   0.218E+03 0.123E+03 -.168E+03   -.219E+03 -.148E+03 0.195E+03   0.123E+01 0.250E+02 -.271E+02
   0.520E+02 0.136E+03 0.267E+03   -.301E+02 -.146E+03 -.285E+03   -.219E+02 0.104E+02 0.187E+02
   0.120E+03 0.108E+02 -.320E+03   -.117E+03 -.324E+02 0.346E+03   -.245E+01 0.216E+02 -.264E+02
   -.580E+02 0.985E+02 0.219E+03   0.527E+02 -.758E+02 -.241E+03   0.530E+01 -.228E+02 0.225E+02
   -.145E+03 -.139E+03 0.345E+03   0.165E+03 0.125E+03 -.373E+03   -.210E+02 0.140E+02 0.283E+02
   -.145E+03 -.107E+03 -.449E+03   0.154E+03 0.105E+03 0.474E+03   -.897E+01 0.201E+01 -.248E+02
   0.152E+03 0.275E+03 0.305E+03   -.141E+03 -.293E+03 -.324E+03   -.109E+02 0.178E+02 0.195E+02
   0.133E+03 0.694E+02 0.510E+03   -.137E+03 -.784E+02 -.536E+03   0.430E+01 0.911E+01 0.258E+02
   -.206E+03 -.137E+03 -.381E+03   0.212E+03 0.118E+03 0.404E+03   -.626E+01 0.190E+02 -.229E+02
   0.126E+03 0.365E+02 0.496E+03   -.131E+03 -.438E+02 -.522E+03   0.496E+01 0.726E+01 0.263E+02
   0.604E+02 -.834E+02 0.351E+03   -.744E+02 0.684E+02 -.379E+03   0.141E+02 0.151E+02 0.278E+02
   -.974E+02 0.132E+03 -.264E+03   0.117E+03 -.117E+03 0.280E+03   -.196E+02 -.152E+02 -.162E+02
   -.328E+03 -.113E+02 -.304E+03   0.338E+03 -.803E+01 0.327E+03   -.103E+02 0.193E+02 -.230E+02
   0.419E+02 -.390E+02 0.493E+02   -.366E+02 0.302E+02 -.256E+02   -.532E+01 0.874E+01 -.237E+02
   0.192E+02 0.136E+02 0.949E+01   -.136E+02 -.225E+02 -.127E+02   -.557E+01 0.889E+01 0.314E+01
   0.200E+03 0.229E+03 0.462E+02   -.211E+03 -.239E+03 -.201E+02   0.114E+02 0.989E+01 -.261E+02
   -.247E+03 -.122E+03 -.683E+02   0.256E+03 0.126E+03 0.416E+02   -.981E+01 -.434E+01 0.267E+02
   0.169E+03 0.208E+03 0.104E+03   -.177E+03 -.212E+03 -.785E+02   0.836E+01 0.421E+01 -.257E+02
   0.142E+03 0.165E+03 0.590E+02   -.154E+03 -.174E+03 -.349E+02   0.121E+02 0.935E+01 -.242E+02
   -.259E+03 -.165E+01 0.168E+02   0.280E+03 0.441E+01 0.324E+01   -.218E+02 -.276E+01 -.200E+02
   -.248E+03 -.560E+02 -.320E+02   0.255E+03 0.605E+02 0.341E+01   -.699E+01 -.447E+01 0.287E+02
   -.310E+01 -.418E+02 0.326E+02   0.844E+01 0.319E+02 -.316E+02   -.536E+01 0.993E+01 -.955E+00
   0.145E+03 0.582E+02 -.643E+02   -.138E+03 -.591E+02 0.379E+02   -.781E+01 0.872E+00 0.265E+02
   -.282E+02 0.171E+03 0.399E+02   0.394E+02 -.183E+03 -.392E+02   -.113E+02 0.121E+02 -.792E+00
   0.190E+03 0.501E+02 -.253E+00   -.188E+03 -.511E+02 -.248E+02   -.280E+01 0.102E+01 0.252E+02
   0.104E+03 0.112E+02 -.553E+02   -.101E+03 -.117E+02 0.305E+02   -.233E+01 0.446E+00 0.249E+02
   -.144E+03 0.265E+03 -.664E+02   0.153E+03 -.288E+03 0.453E+02   -.875E+01 0.231E+02 0.212E+02
   -.230E+03 0.298E+03 0.115E+02   0.241E+03 -.315E+03 -.116E+02   -.114E+02 0.164E+02 0.135E+00
   -.138E+03 -.118E+03 0.320E+02   0.136E+03 0.113E+03 -.526E+01   0.140E+01 0.438E+01 -.268E+02
   -.357E+02 -.134E+03 -.143E+03   0.360E+02 0.139E+03 0.121E+03   -.305E+00 -.561E+01 0.214E+02
   -.128E+03 -.129E+03 0.738E+02   0.127E+03 0.124E+03 -.453E+02   0.101E+01 0.408E+01 -.287E+02
 -----------------------------------------------------------------------------------------------
   -.675E+01 0.212E+02 -.548E+00   -.426E-12 0.209E-11 -.313E-12   0.686E+01 -.211E+02 0.338E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.20289      3.76117      9.71890         0.027373      0.029659      0.293529
     -1.49597     10.50468     10.46845        -0.004010     -0.015396      0.035045
      5.39012      6.65975      6.02520         0.046472     -0.015638      0.002583
      1.75341      5.46930     10.34147         0.009265      0.013042      0.045488
      8.55340      1.56819      6.11765        -0.022342     -0.009108     -0.018573
     -1.41569     10.72901      7.30450        -0.011303     -0.008598      0.008628
      5.38474      6.61096      2.84775         0.009828      0.000842      0.018250
      1.52503      5.53255      7.20061        -0.014111     -0.014124      0.012018
      8.52152      1.40731      3.00891         0.003459     -0.004482     -0.014033
     -1.45227      2.69003      1.57838         0.009153      0.015981     -0.009442
     -1.40556      5.41823     10.47717        -0.000275     -0.004299      0.011374
      3.03221      8.24006      7.15265         0.001619      0.020069     -0.081791
      5.41044      1.56127      6.24223         0.036171      0.050141     -0.036916
     10.88505      0.19463     11.78533        -0.019811      0.020113      0.034109
     10.01787      4.17484      2.80606        -0.026142     -0.016510     -0.024485
     -2.94375      8.12685      7.14215        -0.003392      0.007126     -0.007268
      4.05812      3.92440      2.75697         0.037414      0.028570     -0.009382
      5.29083      9.39871      1.67025        -0.007545     -0.008619     -0.021882
     -3.67664     11.92357      1.52655        -0.009305     -0.016134      0.008305
      1.49910     10.80608     10.65246         0.006296      0.019781      0.009749
      8.52721      9.29913     11.84507        -0.019140     -0.036551      0.005018
      1.72625      2.75328     11.70865         0.000583     -0.007283      0.009465
      8.42319      6.72427      6.23266         0.002794      0.000027      0.000474
     -1.50516      5.36185      7.27095        -0.067088      0.058394     -0.019013
      8.46750      9.31768      1.63442         0.060085      0.026914     -0.001395
     -3.75849     12.00408     11.69733         0.007736      0.038528     -0.096994
      5.48558      1.21206      3.01447         0.047868     -0.055555     -0.039829
      5.40249      9.43935     11.77443        -0.041032     -0.017002      0.030509
      3.15775      8.16730     10.39103         0.017124     -0.039440     -0.004580
     10.11422      4.13547      6.06395         0.007738     -0.013544     -0.008668
     -1.28921      2.65097     11.67013        -0.048117     -0.070836     -0.145222
      1.58121     10.90624      7.39091         0.012010     -0.014137     -0.025882
     -3.02718      7.96068     10.38713         0.020345      0.046889     -0.011952
      1.58584      2.56283      1.63603        -0.144011      0.010204      0.051934
     10.85786      0.11809      1.73026        -0.019061     -0.011113      0.040307
      8.37856      6.72231      2.96420         0.028545     -0.007529      0.057912
      3.79611      4.11893      5.98868         0.044727     -0.081904     -0.025273
     11.66629      1.25562      2.32280         0.000292      0.017315     -0.004824
     -2.24658      9.14874     11.04221        -0.017314     -0.017638      0.020280
      0.24910      5.80736     10.73103         0.027436     -0.037833      0.038886
     -1.96504      6.66846      6.69956         0.023613     -0.077687      0.002933
      1.82470      7.02885      6.79847         0.006067      0.006584     -0.030759
      7.08131      2.02375      6.46309        -0.042806     -0.011958      0.008283
      4.92390     10.76617     11.25027        -0.010787      0.029002     -0.008365
      7.02843      9.68025      1.92692        -0.044737      0.013564      0.027863
     -4.81427     10.90703     11.54729        -0.020394     -0.029173     -0.004452
      8.85852      2.88835      2.58236         0.010935      0.031193     -0.031736
      4.56089      5.30797      6.58834         0.003050      0.017556      0.014525
      5.04373      2.51900      2.36716        -0.044161      0.076649     -0.003502
      2.27442      9.21111     11.01191        -0.020564      0.026070      0.039920
      0.17735     10.81452      6.76109        -0.008401     -0.016252      0.002463
      9.26171      5.18898      6.70585        -0.016221      0.022918      0.019703
      0.11899      2.59575     11.06021         0.015529      0.017480     -0.049840
      2.16978      1.19277      2.01603         0.007512     -0.013973     -0.009776
      6.98975      6.67723      2.31681        -0.010955     -0.001490     -0.014411
     11.52430      4.07201      2.08339        -0.015449      0.007046     -0.003235
     -2.56231     11.71713     10.76549        -0.019533      0.019338      0.016651
     -1.92429      3.99566     11.31590        -0.047796      0.021233      0.013851
     -2.28646      4.17192      6.55859         0.008784      0.017213     -0.000620
      4.49937      7.93112      6.35208         0.011467     -0.004513     -0.005653
      4.88736      0.16694      7.07380        -0.013602      0.043554     -0.022591
      4.61087      8.27106     11.03012        -0.004859     -0.004150      0.011348
      4.74511      8.00854      2.46726         0.007104     -0.028553     -0.000391
      4.73477      0.03213      2.40418        -0.024153     -0.017980      0.000380
     -4.52808      7.98904      6.62054        -0.015490     -0.007881     -0.000843
      2.43231      4.18834     11.03365         0.017821     -0.053467     -0.016563
      2.43007      3.67374      2.23623         0.065937      0.050636      0.024835
      9.30386      0.08610     11.25650         0.002534     -0.020413     -0.007963
      8.95214      8.16717      2.60700        -0.010255      0.014867     -0.014217
      9.06806      0.30425      7.03595         0.023064     -0.023932      0.013186
      2.29555      4.37360      6.31687        -0.032108     -0.006833      0.001744
     -4.49571      8.14029     10.75745         0.004274     -0.000474      0.012836
      9.37176      0.26653      2.18884         0.015404      0.008301     -0.033451
      0.18132      2.66263      2.19748         0.130649     -0.015882     -0.056446
     -0.12871     10.69755     11.21208         0.024139      0.005569      0.020801
     -2.49070      6.68290     10.99804         0.016226     -0.016799      0.024040
     -0.04176      5.08599      6.88557         0.075407      0.008246     -0.043504
      2.46586      9.85631      6.75631        -0.003443      0.011698     -0.006053
      4.25260      2.83381      6.63912         0.002433      0.030847     -0.008204
      6.84893      9.17992     11.41548         0.031702     -0.006246     -0.025470
      4.43682     10.78782      2.26386         0.011148     -0.024628     -0.015585
      2.60179      1.32439     11.24069         0.005119     -0.053370     -0.008181
      9.27566      5.71024      2.31740         0.004229     -0.003946     -0.033782
      6.79837      6.62426      6.73958        -0.043079      0.003487     -0.014467
      6.97865      0.97819      2.66129        -0.051153      0.013817     -0.008756
     -2.09079      9.50295      6.57434         0.026406      0.015855      0.000653
      2.71341      6.75476     10.79122        -0.003753     -0.002714      0.037900
      4.73727      5.35445      2.13410        -0.005577      0.002109     -0.000216
     11.75853      1.56643     11.16483         0.052573      0.062575      0.028584
     -4.47185     10.41009      1.86168        -0.026041     -0.022588     -0.011879
      9.67077      2.72660      6.51021        -0.010824     -0.018568      0.007258
     -1.18677      2.47805     13.17161        -0.019113     -0.008943      0.075069
     -1.33151     10.40792      8.89148         0.023720     -0.027952     -0.054596
     -1.70963      5.17883      8.74873         0.024745      0.019303      0.022903
      3.31364      8.27906      8.90265        -0.009394     -0.006579     -0.001640
      5.29273      1.24467      4.50985         0.015442      0.007762     -0.012994
      5.15171      9.26034     13.25441         0.005041      0.014158     -0.064243
     -3.24342     12.04771     13.12769        -0.001752      0.016255      0.064168
     10.21849      4.24448      4.57948        -0.002617      0.000607      0.012863
      5.50926      6.40703      4.43436        -0.001770     -0.001527      0.048733
     -2.82022      7.99434      8.90130         0.008292     -0.010849     -0.011759
      1.87198      5.25937      8.73970        -0.066458      0.040796     -0.065010
      3.94728      4.03894      4.49559        -0.007569      0.004519      0.035522
     10.90211      0.11524      0.22177         0.018444     -0.007665      0.000330
      8.63450      8.79966      0.21494         0.002926      0.000644      0.036025
      8.78018      1.14310      4.58368        -0.008978      0.010762      0.028390
      1.51677     10.77448      8.88234        -0.003502      0.003947      0.003728
      1.59915      2.71657      0.12123        -0.002612     -0.025298     -0.027397
      8.36390      6.62414      4.45248        -0.022170     -0.004201     -0.055400
 -----------------------------------------------------------------------------------
    total drift:                                0.104409      0.021600     -0.210077


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1006.20285157 eV

  energy  without entropy=    -1006.20285157  energy(sigma->0) =    -1006.20285157
 
 d Force = 0.1474534E-03[ 0.372E-04, 0.258E-03]  d Energy = 0.9838428E-04 0.491E-04
 d Force =-0.1790008E+01[-0.179E+01,-0.179E+01]  d Ewald  =-0.2145650E+01 0.356E+00


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


    POTLOK:  cpu time      2.2120: real time      2.2206


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


 stress matrix after NEB project (eV)
      0.09412     -0.09362     -0.10175
     -0.09358     -0.11894      0.03172
     -0.10079      0.02937     -0.15055
  FORCES: max atom, RMS     0.296290    0.059680
  FORCE total and by dimension    0.623076    0.293529
  Stress total and by dimension    0.292528    0.150551


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


    WAVPRE:  cpu time      0.0193: real time      0.0195
    FEWALD:  cpu time      0.0019: real time      0.0019
    GENKIN:  cpu time      0.0020: real time      0.0020

 real space projection operators:
  total allocation   :      43094.59 KBytes
  max/ min on nodes  :       1521.86        918.49

    ORTHCH:  cpu time      0.1580: real time      0.1584
    POTLOK:  cpu time      2.2029: real time      2.2089
    EDDIAG:  cpu time      0.5226: real time      0.5239
     LOOP+:  cpu time    149.6090: real time    150.0208


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




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


    TRIAL :  cpu time      2.6986: real time      2.7061
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.7075: real time      2.7150

 eigenvalue-minimisations  :  2900
 total energy-change (2. order) : 0.1141068E-01  (-0.6644065E+00)
 number of electron     771.0000096 magnetization      -0.9999999
 augmentation part      164.2008863 magnetization       0.0024206

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.67972700
  Ewald energy   TEWEN  =     -8301.31185913
  -Hartree energ DENC   =    -61489.39388207
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.46468779
  PAW double counting   =     84677.26389625   -92110.73432923
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21600.43652311
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.19144088 eV

  energy without entropy =    -1006.19144088  energy(sigma->0) =    -1006.19144088


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




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


    TRIAL :  cpu time      2.8691: real time      2.8770
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.8699: real time      2.8784

 eigenvalue-minimisations  :  3350
 total energy-change (2. order) :-0.1002728E-01  (-0.1002728E-01)
 number of electron     771.0000096 magnetization      -0.9999999
 augmentation part      164.2008863 magnetization       0.0024206

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.67972700
  Ewald energy   TEWEN  =     -8301.31185913
  -Hartree energ DENC   =    -61489.39388207
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.46468779
  PAW double counting   =     84677.26389625   -92110.73432923
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21600.44655039
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20146817 eV

  energy without entropy =    -1006.20146817  energy(sigma->0) =    -1006.20146817


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




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


    TRIAL :  cpu time      3.1805: real time      3.1891
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.1817: real time      3.1905

 eigenvalue-minimisations  :  3970
 total energy-change (2. order) :-0.2052228E-02  (-0.2052228E-02)
 number of electron     771.0000096 magnetization      -0.9999999
 augmentation part      164.2008863 magnetization       0.0024206

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.67972700
  Ewald energy   TEWEN  =     -8301.31185913
  -Hartree energ DENC   =    -61489.39388207
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.46468779
  PAW double counting   =     84677.26389625   -92110.73432923
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21600.44860262
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20352039 eV

  energy without entropy =    -1006.20352039  energy(sigma->0) =    -1006.20352039


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




--------------------------------------- Iteration     10(   4)  ---------------------------------------


    TRIAL :  cpu time      3.0025: real time      3.0108
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.0033: real time      3.0121

 eigenvalue-minimisations  :  3660
 total energy-change (2. order) :-0.4787158E-04  (-0.4787193E-04)
 number of electron     771.0000096 magnetization      -0.9999999
 augmentation part      164.2008863 magnetization       0.0024206

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.67972700
  Ewald energy   TEWEN  =     -8301.31185913
  -Hartree energ DENC   =    -61489.39388207
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.46468779
  PAW double counting   =     84677.26389625   -92110.73432923
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21600.44865049
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20356826 eV

  energy without entropy =    -1006.20356826  energy(sigma->0) =    -1006.20356826


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




--------------------------------------- Iteration     10(   5)  ---------------------------------------


    TRIAL :  cpu time      3.2760: real time      3.2851
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1449: real time      0.1452
    --------------------------------------------
      LOOP:  cpu time      3.4220: real time      3.4318

 eigenvalue-minimisations  :  3990
 total energy-change (2. order) :-0.5993730E-05  (-0.5993688E-05)
 number of electron     771.0000105 magnetization      -0.9999999
 augmentation part      164.2016641 magnetization       0.0002764

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.67972700
  Ewald energy   TEWEN  =     -8301.31185913
  -Hartree energ DENC   =    -61489.39388207
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.46468779
  PAW double counting   =     84677.26389625   -92110.73432923
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21600.44865648
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20357426 eV

  energy without entropy =    -1006.20357426  energy(sigma->0) =    -1006.20357426


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




--------------------------------------- Iteration     10(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4175: real time      0.4187
    SETDIJ:  cpu time      1.7451: real time      1.7498
    TRIAL :  cpu time      1.6826: real time      1.6873
    CORREC:  cpu time      3.0381: real time      3.0464
    CHARGE:  cpu time      0.1759: real time      0.1766
    --------------------------------------------
      LOOP:  cpu time      7.0602: real time      7.0801

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1297893E-02  (-0.2144971E-03)
 number of electron     771.0000105 magnetization      -0.9999999
 augmentation part      164.2051557 magnetization       0.0000727

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.67972700
  Ewald energy   TEWEN  =     -8301.31185913
  -Hartree energ DENC   =    -61480.74802363
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.06316959
  PAW double counting   =     84682.39828079   -92116.08796462
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21608.47504376
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20487215 eV

  energy without entropy =    -1006.20487215  energy(sigma->0) =    -1006.20487215


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




--------------------------------------- Iteration     10(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4710: real time      0.4721
    SETDIJ:  cpu time      1.7253: real time      1.7300
    TRIAL :  cpu time      1.7590: real time      1.7639
    CORREC:  cpu time     12.4671: real time     12.5018
    CHARGE:  cpu time      0.1374: real time      0.1378
    --------------------------------------------
      LOOP:  cpu time     16.5607: real time     16.6069

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2123512E-03  (-0.3458318E-03)
 number of electron     771.0000105 magnetization      -0.9999999
 augmentation part      164.2071805 magnetization      -0.0029139

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.67972700
  Ewald energy   TEWEN  =     -8301.31185913
  -Hartree energ DENC   =    -61481.56911807
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.09812554
  PAW double counting   =     84682.95344794   -92116.95948014
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21607.37276924
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20508450 eV

  energy without entropy =    -1006.20508450  energy(sigma->0) =    -1006.20508450


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




--------------------------------------- Iteration     10(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4214: real time      0.4227
    SETDIJ:  cpu time      1.7980: real time      1.8035
    TRIAL :  cpu time      1.7955: real time      1.7999
    CORREC:  cpu time      3.1569: real time      3.1646
    CHARGE:  cpu time      0.1386: real time      0.1389
    --------------------------------------------
      LOOP:  cpu time      7.3115: real time      7.3310

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2260403E-03  (-0.1342539E-02)
 number of electron     771.0000105 magnetization      -0.9999999
 augmentation part      164.2129116 magnetization      -0.0012549

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.67972700
  Ewald energy   TEWEN  =     -8301.31185913
  -Hartree energ DENC   =    -61487.03339129
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.41737109
  PAW double counting   =     84674.63706427   -92107.91686394
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21602.95374807
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20485846 eV

  energy without entropy =    -1006.20485846  energy(sigma->0) =    -1006.20485846


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




--------------------------------------- Iteration     10(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4207: real time      0.4217
    SETDIJ:  cpu time      1.8129: real time      1.8172
    TRIAL :  cpu time      1.6865: real time      1.6908
    CORREC:  cpu time      3.0984: real time      3.1060
    CHARGE:  cpu time      0.1722: real time      0.1726
    --------------------------------------------
      LOOP:  cpu time      7.1919: real time      7.2095

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1316706E-02  (-0.3472900E-03)
 number of electron     771.0000105 magnetization      -0.9999999
 augmentation part      164.2133070 magnetization       0.0001165

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.67972700
  Ewald energy   TEWEN  =     -8301.31185913
  -Hartree energ DENC   =    -61487.32862255
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.42181671
  PAW double counting   =     84675.63799776   -92109.34204948
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21602.24002709
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20617517 eV

  energy without entropy =    -1006.20617517  energy(sigma->0) =    -1006.20617517


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




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


    POTLOK:  cpu time      0.5012: real time      0.5024
    SETDIJ:  cpu time      1.7963: real time      1.8005
    TRIAL :  cpu time      1.7631: real time      1.7675
    CORREC:  cpu time      3.1252: real time      3.1328
    CHARGE:  cpu time      0.1665: real time      0.1669
    --------------------------------------------
      LOOP:  cpu time      7.3535: real time      7.3714

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3422169E-03  (-0.1975738E-03)
 number of electron     771.0000105 magnetization      -0.9999999
 augmentation part      164.2164175 magnetization       0.0007884

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.67972700
  Ewald energy   TEWEN  =     -8301.31185913
  -Hartree energ DENC   =    -61486.58180249
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.38341484
  PAW double counting   =     84675.64170606   -92109.27178533
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.02275994
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20651739 eV

  energy without entropy =    -1006.20651739  energy(sigma->0) =    -1006.20651739


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




--------------------------------------- Iteration     10(  11)  ---------------------------------------


    POTLOK:  cpu time      0.4546: real time      0.4557
    SETDIJ:  cpu time      1.8040: real time      1.8083
    TRIAL :  cpu time      1.8826: real time      1.8873
    CORREC:  cpu time      3.0692: real time      3.0767
    CHARGE:  cpu time      0.1382: real time      0.1385
    --------------------------------------------
      LOOP:  cpu time      7.3499: real time      7.3677

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1750339E-03  (-0.1231412E-03)
 number of electron     771.0000105 magnetization      -0.9999999
 augmentation part      164.2148739 magnetization       0.0006754

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.67972700
  Ewald energy   TEWEN  =     -8301.31185913
  -Hartree energ DENC   =    -61486.13625456
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.34837072
  PAW double counting   =     84676.93147193   -92110.80215450
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.19283548
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20669242 eV

  energy without entropy =    -1006.20669242  energy(sigma->0) =    -1006.20669242


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




--------------------------------------- Iteration     10(  12)  ---------------------------------------


    POTLOK:  cpu time      0.4191: real time      0.4201
    SETDIJ:  cpu time      1.7838: real time      1.7881
    TRIAL :  cpu time      1.8373: real time      1.8419
    CORREC:  cpu time      3.1164: real time      3.1240
    CHARGE:  cpu time      0.1381: real time      0.1385
    --------------------------------------------
      LOOP:  cpu time      7.2960: real time      7.3138

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9225542E-04  (-0.4592224E-04)
 number of electron     771.0000105 magnetization      -0.9999999
 augmentation part      164.2120980 magnetization       0.0001559

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.67972700
  Ewald energy   TEWEN  =     -8301.31185913
  -Hartree energ DENC   =    -61485.46696543
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30918048
  PAW double counting   =     84677.56566597   -92111.37061510
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.88876007
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20678468 eV

  energy without entropy =    -1006.20678468  energy(sigma->0) =    -1006.20678468


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




--------------------------------------- Iteration     10(  13)  ---------------------------------------


    POTLOK:  cpu time      0.4229: real time      0.4239
    SETDIJ:  cpu time      1.7958: real time      1.8000
    TRIAL :  cpu time      1.6885: real time      1.6927
    CORREC:  cpu time      3.0667: real time      3.0742
    CHARGE:  cpu time      0.1593: real time      0.1597
    --------------------------------------------
      LOOP:  cpu time      7.1348: real time      7.1521

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2628594E-04  (-0.3009395E-04)
 number of electron     771.0000105 magnetization      -0.9999999
 augmentation part      164.2091425 magnetization      -0.0001094

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.67972700
  Ewald energy   TEWEN  =     -8301.31185913
  -Hartree energ DENC   =    -61485.23079690
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.29289892
  PAW double counting   =     84678.13875970   -92111.88821379
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.16416836
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20681096 eV

  energy without entropy =    -1006.20681096  energy(sigma->0) =    -1006.20681096


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




--------------------------------------- Iteration     10(  14)  ---------------------------------------


    POTLOK:  cpu time      0.4877: real time      0.4888
    SETDIJ:  cpu time      1.8161: real time      1.8204
    TRIAL :  cpu time      1.7553: real time      1.7597
    CORREC:  cpu time      3.2072: real time      3.2150
    CHARGE:  cpu time      0.1540: real time      0.1543
    --------------------------------------------
      LOOP:  cpu time      7.4216: real time      7.4396

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1437053E-04  (-0.2090843E-04)
 number of electron     771.0000105 magnetization      -0.9999999
 augmentation part      164.2077611 magnetization       0.0001793

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.67972700
  Ewald energy   TEWEN  =     -8301.31185913
  -Hartree energ DENC   =    -61485.13339039
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28448391
  PAW double counting   =     84678.61438429   -92112.32017606
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.29683655
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20682533 eV

  energy without entropy =    -1006.20682533  energy(sigma->0) =    -1006.20682533


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




--------------------------------------- Iteration     10(  15)  ---------------------------------------


    POTLOK:  cpu time      0.4978: real time      0.4990
    SETDIJ:  cpu time      1.8002: real time      1.8045
    TRIAL :  cpu time      1.7610: real time      1.7654
    CORREC:  cpu time      3.1217: real time      3.1294
    CHARGE:  cpu time      0.1399: real time      0.1402
    --------------------------------------------
      LOOP:  cpu time      7.3218: real time      7.3399

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2237040E-04  (-0.4764508E-04)
 number of electron     771.0000105 magnetization      -0.9999999
 augmentation part      164.2053407 magnetization       0.0010592

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.67972700
  Ewald energy   TEWEN  =     -8301.31185913
  -Hartree energ DENC   =    -61485.00686865
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.27925581
  PAW double counting   =     84678.49358464   -92112.13537208
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.48215690
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20684770 eV

  energy without entropy =    -1006.20684770  energy(sigma->0) =    -1006.20684770


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




--------------------------------------- Iteration     10(  16)  ---------------------------------------


    POTLOK:  cpu time      0.4227: real time      0.4237
    SETDIJ:  cpu time      1.7881: real time      1.7923
    TRIAL :  cpu time      1.7916: real time      1.7961
    CORREC:  cpu time      3.0977: real time      3.1053
    CHARGE:  cpu time      0.1523: real time      0.1527
    --------------------------------------------
      LOOP:  cpu time      7.2532: real time      7.2715

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4674865E-04  (-0.8331802E-04)
 number of electron     771.0000105 magnetization      -0.9999999
 augmentation part      164.2020710 magnetization       0.0012646

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.67972700
  Ewald energy   TEWEN  =     -8301.31185913
  -Hartree energ DENC   =    -61485.03102885
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.27861418
  PAW double counting   =     84678.63292724   -92112.29213718
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.43997931
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20689445 eV

  energy without entropy =    -1006.20689445  energy(sigma->0) =    -1006.20689445


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




--------------------------------------- Iteration     10(  17)  ---------------------------------------


    POTLOK:  cpu time      0.4241: real time      0.4251
    SETDIJ:  cpu time      1.7865: real time      1.7907
    TRIAL :  cpu time      1.6868: real time      1.6911
    CORREC:  cpu time      3.0460: real time      3.0534
    CHARGE:  cpu time      0.1593: real time      0.1597
    --------------------------------------------
      LOOP:  cpu time      7.1035: real time      7.1214

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8017549E-04  (-0.5308173E-04)
 number of electron     771.0000105 magnetization      -0.9999999
 augmentation part      164.1986980 magnetization       0.0005169

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.67972700
  Ewald energy   TEWEN  =     -8301.31185913
  -Hartree energ DENC   =    -61485.07351900
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.27650613
  PAW double counting   =     84678.84843097   -92112.56042397
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.34267823
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20697463 eV

  energy without entropy =    -1006.20697463  energy(sigma->0) =    -1006.20697463


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




--------------------------------------- Iteration     10(  18)  ---------------------------------------


    POTLOK:  cpu time      0.4572: real time      0.4582
    SETDIJ:  cpu time      1.7950: real time      1.7992
    TRIAL :  cpu time      1.8164: real time      1.8209
    CORREC:  cpu time      3.1380: real time      3.1457
    CHARGE:  cpu time      0.1380: real time      0.1384
    --------------------------------------------
      LOOP:  cpu time      7.3455: real time      7.3637

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6670959E-04  (-0.2697677E-04)
 number of electron     771.0000105 magnetization      -0.9999999
 augmentation part      164.1991126 magnetization       0.0000660

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.67972700
  Ewald energy   TEWEN  =     -8301.31185913
  -Hartree energ DENC   =    -61484.75684077
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.26074570
  PAW double counting   =     84678.50347561   -92112.09695357
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.76217778
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20704134 eV

  energy without entropy =    -1006.20704134  energy(sigma->0) =    -1006.20704134


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




--------------------------------------- Iteration     10(  19)  ---------------------------------------


    POTLOK:  cpu time      0.4431: real time      0.4442
    SETDIJ:  cpu time      1.7962: real time      1.8005
    TRIAL :  cpu time      1.6945: real time      1.6988
    CORREC:  cpu time      3.1328: real time      3.1405
    CHARGE:  cpu time      0.1397: real time      0.1400
    --------------------------------------------
      LOOP:  cpu time      7.2074: real time      7.2253

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3290118E-04  (-0.2681436E-04)
 number of electron     771.0000105 magnetization      -0.9999999
 augmentation part      164.2004555 magnetization       0.0000362

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.67972700
  Ewald energy   TEWEN  =     -8301.31185913
  -Hartree energ DENC   =    -61484.79280885
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.26060909
  PAW double counting   =     84678.38545045   -92112.01770281
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.68733159
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20707424 eV

  energy without entropy =    -1006.20707424  energy(sigma->0) =    -1006.20707424


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




--------------------------------------- Iteration     10(  20)  ---------------------------------------


    POTLOK:  cpu time      0.4216: real time      0.4226
    SETDIJ:  cpu time      1.8137: real time      1.8180
    TRIAL :  cpu time      1.6960: real time      1.7003
    CORREC:  cpu time      3.1247: real time      3.1323
    CHARGE:  cpu time      0.1450: real time      0.1453
    --------------------------------------------
      LOOP:  cpu time      7.2020: real time      7.2197

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2625558E-04  (-0.1595833E-04)
 number of electron     771.0000105 magnetization      -0.9999999
 augmentation part      164.2007335 magnetization       0.0002199

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.67972700
  Ewald energy   TEWEN  =     -8301.31185913
  -Hartree energ DENC   =    -61484.87062031
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.26338588
  PAW double counting   =     84678.18280665   -92111.84908926
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.57829293
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20710049 eV

  energy without entropy =    -1006.20710049  energy(sigma->0) =    -1006.20710049


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




--------------------------------------- Iteration     10(  21)  ---------------------------------------


    POTLOK:  cpu time      0.4510: real time      0.4520
    SETDIJ:  cpu time      1.7916: real time      1.7958
    TRIAL :  cpu time      1.6974: real time      1.7016
    CORREC:  cpu time      3.0417: real time      3.0491
    CHARGE:  cpu time      0.1391: real time      0.1395
    --------------------------------------------
      LOOP:  cpu time      7.1220: real time      7.1394

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1446054E-04  (-0.6405574E-05)
 number of electron     771.0000105 magnetization      -0.9999999
 augmentation part      164.2009503 magnetization       0.0004050

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.67972700
  Ewald energy   TEWEN  =     -8301.31185913
  -Hartree energ DENC   =    -61484.81550494
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.26199160
  PAW double counting   =     84677.87351212   -92111.48363707
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.68818615
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20711495 eV

  energy without entropy =    -1006.20711495  energy(sigma->0) =    -1006.20711495


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




--------------------------------------- Iteration     10(  22)  ---------------------------------------


    POTLOK:  cpu time      0.4223: real time      0.4233
    SETDIJ:  cpu time      1.7965: real time      1.8008
    TRIAL :  cpu time      1.8848: real time      1.8896
    CORREC:  cpu time      3.1062: real time      3.1138
    CHARGE:  cpu time      0.1394: real time      0.1397
    --------------------------------------------
      LOOP:  cpu time      7.3504: real time      7.3683

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2851782E-05  (-0.3353589E-05)
 number of electron     771.0000105 magnetization      -0.9999999
 augmentation part      164.2011614 magnetization       0.0004469

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.67972700
  Ewald energy   TEWEN  =     -8301.31185913
  -Hartree energ DENC   =    -61484.83357494
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.26367263
  PAW double counting   =     84677.74046029   -92111.32676844
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.69561683
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20711780 eV

  energy without entropy =    -1006.20711780  energy(sigma->0) =    -1006.20711780


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




--------------------------------------- Iteration     10(  23)  ---------------------------------------


    POTLOK:  cpu time      0.4232: real time      0.4242
    SETDIJ:  cpu time      1.7995: real time      1.8037
    TRIAL :  cpu time      1.8130: real time      1.8176
    CORREC:  cpu time      3.1075: real time      3.1151
    CHARGE:  cpu time      0.1487: real time      0.1491
    --------------------------------------------
      LOOP:  cpu time      7.2930: real time      7.3110

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1055087E-05  (-0.2291982E-05)
 number of electron     771.0000105 magnetization      -0.9999999
 augmentation part      164.2012042 magnetization       0.0004603

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.67972700
  Ewald energy   TEWEN  =     -8301.31185913
  -Hartree energ DENC   =    -61484.89464833
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.26668187
  PAW double counting   =     84677.75769437   -92111.35477739
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.62677886
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20711886 eV

  energy without entropy =    -1006.20711886  energy(sigma->0) =    -1006.20711886


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




--------------------------------------- Iteration     10(  24)  ---------------------------------------


    POTLOK:  cpu time      0.4923: real time      0.4934
    SETDIJ:  cpu time      1.9111: real time      1.9156
    TRIAL :  cpu time      1.6852: real time      1.6894
    CORREC:  cpu time      3.0685: real time      3.0760
    CHARGE:  cpu time      0.1500: real time      0.1503
    --------------------------------------------
      LOOP:  cpu time      7.3078: real time      7.3260

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1009626E-05  (-0.1620144E-05)
 number of electron     771.0000105 magnetization      -0.9999999
 augmentation part      164.2012907 magnetization       0.0004696

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.67972700
  Ewald energy   TEWEN  =     -8301.31185913
  -Hartree energ DENC   =    -61484.92142918
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.26841777
  PAW double counting   =     84677.72973353   -92111.31929439
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.60925708
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20711987 eV

  energy without entropy =    -1006.20711987  energy(sigma->0) =    -1006.20711987


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




--------------------------------------- Iteration     10(  25)  ---------------------------------------


    POTLOK:  cpu time      0.4281: real time      0.4291
    SETDIJ:  cpu time      1.8238: real time      1.8281
    TRIAL :  cpu time      1.7550: real time      1.7594
    CORREC:  cpu time      3.0605: real time      3.0679
    CHARGE:  cpu time      0.1379: real time      0.1382
    --------------------------------------------
      LOOP:  cpu time      7.2067: real time      7.2243

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4832254E-06  (-0.1372466E-05)
 number of electron     771.0000105 magnetization      -0.9999999
 augmentation part      164.2013630 magnetization       0.0004726

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.67972700
  Ewald energy   TEWEN  =     -8301.31185913
  -Hartree energ DENC   =    -61484.95084825
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.27012665
  PAW double counting   =     84677.71653135   -92111.30420415
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.58343542
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20712035 eV

  energy without entropy =    -1006.20712035  energy(sigma->0) =    -1006.20712035


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




--------------------------------------- Iteration     10(  26)  ---------------------------------------


    POTLOK:  cpu time      0.4226: real time      0.4236
    SETDIJ:  cpu time      1.8098: real time      1.8141
    TRIAL :  cpu time      1.8563: real time      1.8609
    CORREC:  cpu time      3.2188: real time      3.2290
    CHARGE:  cpu time      0.1531: real time      0.1535
    --------------------------------------------
      LOOP:  cpu time      7.4617: real time      7.4825

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4737376E-06  (-0.1159983E-05)
 number of electron     771.0000105 magnetization      -0.9999999
 augmentation part      164.2014361 magnetization       0.0004733

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.67972700
  Ewald energy   TEWEN  =     -8301.31185913
  -Hartree energ DENC   =    -61484.97497531
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.27158054
  PAW double counting   =     84677.70198573   -92111.28678097
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.56364030
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20712083 eV

  energy without entropy =    -1006.20712083  energy(sigma->0) =    -1006.20712083


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




--------------------------------------- Iteration     10(  27)  ---------------------------------------


    POTLOK:  cpu time      0.4234: real time      0.4244
    SETDIJ:  cpu time      1.8033: real time      1.8076
    TRIAL :  cpu time      1.7809: real time      1.7853
    CORREC:  cpu time      3.1495: real time      3.1572
    CHARGE:  cpu time      0.1676: real time      0.1680
    --------------------------------------------
      LOOP:  cpu time      7.3259: real time      7.3438

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4244357E-06  (-0.1008733E-05)
 number of electron     771.0000105 magnetization      -0.9999999
 augmentation part      164.2015074 magnetization       0.0004728

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.67972700
  Ewald energy   TEWEN  =     -8301.31185913
  -Hartree energ DENC   =    -61484.99720488
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.27290963
  PAW double counting   =     84677.69024980   -92111.27281808
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.54496720
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20712125 eV

  energy without entropy =    -1006.20712125  energy(sigma->0) =    -1006.20712125


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




--------------------------------------- Iteration     10(  28)  ---------------------------------------


    POTLOK:  cpu time      0.4584: real time      0.4595
    SETDIJ:  cpu time      1.8025: real time      1.8068
    TRIAL :  cpu time      1.6885: real time      1.6927
    CORREC:  cpu time      3.0948: real time      3.1024
    CHARGE:  cpu time      0.1636: real time      0.1640
    --------------------------------------------
      LOOP:  cpu time      7.2090: real time      7.2266

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4172907E-06  (-0.8725943E-06)
 number of electron     771.0000105 magnetization      -0.9999999
 augmentation part      164.2015756 magnetization       0.0004715

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.67972700
  Ewald energy   TEWEN  =     -8301.31185913
  -Hartree energ DENC   =    -61485.01771630
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.27413301
  PAW double counting   =     84677.68047604   -92111.26112693
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.52759696
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20712167 eV

  energy without entropy =    -1006.20712167  energy(sigma->0) =    -1006.20712167


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




--------------------------------------- Iteration     10(  29)  ---------------------------------------


    POTLOK:  cpu time      0.4340: real time      0.4351
    SETDIJ:  cpu time      1.7964: real time      1.8007
    TRIAL :  cpu time      1.7262: real time      1.7305
    CORREC:  cpu time      3.0545: real time      3.0619
    CHARGE:  cpu time      0.1384: real time      0.1387
    --------------------------------------------
      LOOP:  cpu time      7.1506: real time      7.1683

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3850146E-06  (-0.7512026E-06)
 number of electron     771.0000105 magnetization      -0.9999999
 augmentation part      164.2016388 magnetization       0.0004699

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.67972700
  Ewald energy   TEWEN  =     -8301.31185913
  -Hartree energ DENC   =    -61485.03649679
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.27525011
  PAW double counting   =     84677.67252038   -92111.25153470
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.51157053
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20712205 eV

  energy without entropy =    -1006.20712205  energy(sigma->0) =    -1006.20712205


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




--------------------------------------- Iteration     10(  30)  ---------------------------------------


    POTLOK:  cpu time      0.4228: real time      0.4238
    SETDIJ:  cpu time      1.7820: real time      1.7862
    TRIAL :  cpu time      1.8366: real time      1.8412
    CORREC:  cpu time      3.2002: real time      3.2080
    CHARGE:  cpu time      0.1443: real time      0.1446
    --------------------------------------------
      LOOP:  cpu time      7.3870: real time      7.4052

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3415189E-06  (-0.6450343E-06)
 number of electron     771.0000105 magnetization      -0.9999999
 augmentation part      164.2016961 magnetization       0.0004680

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.67972700
  Ewald energy   TEWEN  =     -8301.31185913
  -Hartree energ DENC   =    -61485.05349664
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.27625968
  PAW double counting   =     84677.66611642   -92111.24371779
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.49699354
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20712239 eV

  energy without entropy =    -1006.20712239  energy(sigma->0) =    -1006.20712239


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




--------------------------------------- Iteration     10(  31)  ---------------------------------------


    POTLOK:  cpu time      0.4865: real time      0.4876
    SETDIJ:  cpu time      1.8071: real time      1.8114
    TRIAL :  cpu time      1.7636: real time      1.7680
    CORREC:  cpu time      3.1509: real time      3.1586
    CHARGE:  cpu time      0.1459: real time      0.1462
    --------------------------------------------
      LOOP:  cpu time      7.3552: real time      7.3731

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2949091E-06  (-0.5572954E-06)
 number of electron     771.0000105 magnetization      -0.9999999
 augmentation part      164.2017468 magnetization       0.0004662

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.67972700
  Ewald energy   TEWEN  =     -8301.31185913
  -Hartree energ DENC   =    -61485.06871457
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.27716282
  PAW double counting   =     84677.66102611   -92111.23739774
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.48390878
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20712269 eV

  energy without entropy =    -1006.20712269  energy(sigma->0) =    -1006.20712269


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




--------------------------------------- Iteration     10(  32)  ---------------------------------------


    POTLOK:  cpu time      0.4504: real time      0.4515
    SETDIJ:  cpu time      1.8207: real time      1.8250
    TRIAL :  cpu time      1.7416: real time      1.7460
    CORREC:  cpu time      3.0687: real time      3.0762
    CHARGE:  cpu time      0.1415: real time      0.1418
    --------------------------------------------
      LOOP:  cpu time      7.2238: real time      7.2417

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2484594E-06  (-0.4769480E-06)
 number of electron     771.0000105 magnetization      -0.9999999
 augmentation part      164.2017907 magnetization       0.0004644

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.67972700
  Ewald energy   TEWEN  =     -8301.31185913
  -Hartree energ DENC   =    -61485.08223271
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.27796512
  PAW double counting   =     84677.65702142   -92111.23231787
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.47226839
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20712294 eV

  energy without entropy =    -1006.20712294  energy(sigma->0) =    -1006.20712294


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




--------------------------------------- Iteration     10(  33)  ---------------------------------------


    POTLOK:  cpu time      0.4370: real time      0.4381
    SETDIJ:  cpu time      1.7909: real time      1.7951
    TRIAL :  cpu time      1.7442: real time      1.7486
    CORREC:  cpu time      3.0436: real time      3.0511
    CHARGE:  cpu time      0.1382: real time      0.1386
    --------------------------------------------
      LOOP:  cpu time      7.1549: real time      7.1727

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1908338E-06  (-0.4090448E-06)
 number of electron     771.0000105 magnetization      -0.9999999
 augmentation part      164.2018284 magnetization       0.0004626

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.67972700
  Ewald energy   TEWEN  =     -8301.31185913
  -Hartree energ DENC   =    -61485.09405321
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.27866670
  PAW double counting   =     84677.65398786   -92111.22835224
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.46208172
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20712313 eV

  energy without entropy =    -1006.20712313  energy(sigma->0) =    -1006.20712313


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




--------------------------------------- Iteration     10(  34)  ---------------------------------------


    POTLOK:  cpu time      0.4240: real time      0.4251
    SETDIJ:  cpu time      1.7994: real time      1.8036
    TRIAL :  cpu time      1.7205: real time      1.7248
    CORREC:  cpu time      3.1072: real time      3.1148
    CHARGE:  cpu time      0.1576: real time      0.1580
    --------------------------------------------
      LOOP:  cpu time      7.2100: real time      7.2276

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1329463E-06  (-0.3570381E-06)
 number of electron     771.0000105 magnetization      -0.9999999
 augmentation part      164.2018610 magnetization       0.0004609

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.67972700
  Ewald energy   TEWEN  =     -8301.31185913
  -Hartree energ DENC   =    -61485.10435320
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.27927748
  PAW double counting   =     84677.65177586   -92111.22534181
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.45319106
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20712326 eV

  energy without entropy =    -1006.20712326  energy(sigma->0) =    -1006.20712326


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




--------------------------------------- Iteration     10(  35)  ---------------------------------------


    POTLOK:  cpu time      0.4935: real time      0.4947
    SETDIJ:  cpu time      1.8007: real time      1.8049
    TRIAL :  cpu time      1.7006: real time      1.7048
    CORREC:  cpu time      3.1242: real time      3.1319
    CHARGE:  cpu time      0.1389: real time      0.1393
    --------------------------------------------
      LOOP:  cpu time      7.2593: real time      7.2770

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8780626E-07  (-0.3153792E-06)
 number of electron     771.0000105 magnetization      -0.9999999
 augmentation part      164.2018891 magnetization       0.0004592

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.67972700
  Ewald energy   TEWEN  =     -8301.31185913
  -Hartree energ DENC   =    -61485.11343048
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.27981487
  PAW double counting   =     84677.65021621   -92111.22308757
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.44534586
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20712335 eV

  energy without entropy =    -1006.20712335  energy(sigma->0) =    -1006.20712335


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




--------------------------------------- Iteration     10(  36)  ---------------------------------------


    POTLOK:  cpu time      0.4211: real time      0.4221
    SETDIJ:  cpu time      1.7958: real time      1.8001
    TRIAL :  cpu time      1.7845: real time      1.7890
    CORREC:  cpu time      3.0476: real time      3.0551
    CHARGE:  cpu time      0.1381: real time      0.1384
    --------------------------------------------
      LOOP:  cpu time      7.1880: real time      7.2060

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5058246E-07  (-0.2813609E-06)
 number of electron     771.0000105 magnetization      -0.9999999
 augmentation part      164.2019133 magnetization       0.0004577

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.67972700
  Ewald energy   TEWEN  =     -8301.31185913
  -Hartree energ DENC   =    -61485.12147490
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28029032
  PAW double counting   =     84677.64917402   -92111.22142885
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.43839346
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20712340 eV

  energy without entropy =    -1006.20712340  energy(sigma->0) =    -1006.20712340


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




--------------------------------------- Iteration     10(  37)  ---------------------------------------


    POTLOK:  cpu time      0.4354: real time      0.4364
    SETDIJ:  cpu time      1.7862: real time      1.7904
    TRIAL :  cpu time      1.7792: real time      1.7836
    CORREC:  cpu time      3.2640: real time      3.2719
    CHARGE:  cpu time      0.1443: real time      0.1446
    --------------------------------------------
      LOOP:  cpu time      7.4099: real time      7.4283

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2053275E-07  (-0.2554773E-06)
 number of electron     771.0000105 magnetization      -0.9999999
 augmentation part      164.2019345 magnetization       0.0004562

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.67972700
  Ewald energy   TEWEN  =     -8301.31185913
  -Hartree energ DENC   =    -61485.12865530
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28071413
  PAW double counting   =     84677.64852603   -92111.22022235
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.43219541
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20712342 eV

  energy without entropy =    -1006.20712342  energy(sigma->0) =    -1006.20712342


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




--------------------------------------- Iteration     10(  38)  ---------------------------------------


    POTLOK:  cpu time      0.4241: real time      0.4251
    SETDIJ:  cpu time      1.8101: real time      1.8144
    TRIAL :  cpu time      1.6929: real time      1.6972
    CORREC:  cpu time      3.1477: real time      3.1554
    CHARGE:  cpu time      0.1611: real time      0.1615
    --------------------------------------------
      LOOP:  cpu time      7.2372: real time      7.2549

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2473826E-09  (-0.2353107E-06)
 number of electron     771.0000105 magnetization      -0.9999999
 augmentation part      164.2019530 magnetization       0.0004548

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.67972700
  Ewald energy   TEWEN  =     -8301.31185913
  -Hartree energ DENC   =    -61485.13516779
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28109804
  PAW double counting   =     84677.64817777   -92111.21935609
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.42658484
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20712342 eV

  energy without entropy =    -1006.20712342  energy(sigma->0) =    -1006.20712342


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




--------------------------------------- Iteration     10(  39)  ---------------------------------------


    POTLOK:  cpu time      0.4532: real time      0.4543
    SETDIJ:  cpu time      1.7960: real time      1.8003
    TRIAL :  cpu time      1.8024: real time      1.8069
    CORREC:  cpu time      3.0616: real time      3.0691
    CHARGE:  cpu time      0.1504: real time      0.1507
    --------------------------------------------
      LOOP:  cpu time      7.2648: real time      7.2825

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1271837E-07  (-0.2191218E-06)
 number of electron     771.0000105 magnetization      -0.9999999
 augmentation part      164.2019692 magnetization       0.0004534

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.67972700
  Ewald energy   TEWEN  =     -8301.31185913
  -Hartree energ DENC   =    -61485.14115357
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28145051
  PAW double counting   =     84677.64806582   -92111.21875340
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.42144224
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20712341 eV

  energy without entropy =    -1006.20712341  energy(sigma->0) =    -1006.20712341


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




--------------------------------------- Iteration     10(  40)  ---------------------------------------


    POTLOK:  cpu time      0.4245: real time      0.4255
    SETDIJ:  cpu time      1.7915: real time      1.7957
    TRIAL :  cpu time      1.7708: real time      1.7752
    CORREC:  cpu time      3.1851: real time      3.1928
    CHARGE:  cpu time      0.1399: real time      0.1402
    --------------------------------------------
      LOOP:  cpu time      7.3132: real time      7.3310

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2112938E-07  (-0.2059317E-06)
 number of electron     771.0000105 magnetization      -0.9999999
 augmentation part      164.2019835 magnetization       0.0004521

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.67972700
  Ewald energy   TEWEN  =     -8301.31185913
  -Hartree energ DENC   =    -61485.14671111
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28177738
  PAW double counting   =     84677.64814676   -92111.21836213
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.41668376
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20712339 eV

  energy without entropy =    -1006.20712339  energy(sigma->0) =    -1006.20712339


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




--------------------------------------- Iteration     10(  41)  ---------------------------------------


    POTLOK:  cpu time      0.4215: real time      0.4225
    SETDIJ:  cpu time      1.8192: real time      1.8235
    TRIAL :  cpu time      1.7586: real time      1.7630
    CORREC:  cpu time      3.0723: real time      3.0798
    CHARGE:  cpu time      0.1383: real time      0.1386
    --------------------------------------------
      LOOP:  cpu time      7.2108: real time      7.2288

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2622255E-07  (-0.1942748E-06)
 number of electron     771.0000105 magnetization      -0.9999999
 augmentation part      164.2019960 magnetization       0.0004508

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.67972700
  Ewald energy   TEWEN  =     -8301.31185913
  -Hartree energ DENC   =    -61485.15191873
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28208326
  PAW double counting   =     84677.64839226   -92111.21814719
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.41224244
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20712336 eV

  energy without entropy =    -1006.20712336  energy(sigma->0) =    -1006.20712336


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




--------------------------------------- Iteration     10(  42)  ---------------------------------------


    POTLOK:  cpu time      0.4258: real time      0.4268
    SETDIJ:  cpu time      1.7932: real time      1.7974
    TRIAL :  cpu time      1.6938: real time      1.6980
    CORREC:  cpu time      3.0932: real time      3.1008
    CHARGE:  cpu time      0.1828: real time      0.1832
    --------------------------------------------
      LOOP:  cpu time      7.1898: real time      7.2076

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2991874E-07  (-0.1842764E-06)
 number of electron     771.0000105 magnetization      -0.9999999
 augmentation part      164.2020070 magnetization       0.0004495

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.67972700
  Ewald energy   TEWEN  =     -8301.31185913
  -Hartree energ DENC   =    -61485.15682324
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28237096
  PAW double counting   =     84677.64877907   -92111.21808161
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.40807799
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20712333 eV

  energy without entropy =    -1006.20712333  energy(sigma->0) =    -1006.20712333


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




--------------------------------------- Iteration     10(  43)  ---------------------------------------


    POTLOK:  cpu time      0.5019: real time      0.5031
    SETDIJ:  cpu time      1.8187: real time      1.8230
    TRIAL :  cpu time      1.7888: real time      1.7958
    CORREC:  cpu time      3.0950: real time      3.1035
    CHARGE:  cpu time      0.1691: real time      0.1695
    --------------------------------------------
      LOOP:  cpu time      7.3746: real time      7.3964

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3191235E-07  (-0.1748308E-06)
 number of electron     771.0000105 magnetization      -0.9999999
 augmentation part      164.2020164 magnetization       0.0004483

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.67972700
  Ewald energy   TEWEN  =     -8301.31185913
  -Hartree energ DENC   =    -61485.16147247
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28264329
  PAW double counting   =     84677.64928881   -92111.21814292
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.40414947
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20712330 eV

  energy without entropy =    -1006.20712330  energy(sigma->0) =    -1006.20712330


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




--------------------------------------- Iteration     10(  44)  ---------------------------------------


    POTLOK:  cpu time      0.4677: real time      0.4691
    SETDIJ:  cpu time      1.7968: real time      1.8017
    TRIAL :  cpu time      1.7495: real time      1.7544
    CORREC:  cpu time      3.0656: real time      3.0744
    CHARGE:  cpu time      0.1378: real time      0.1381
    --------------------------------------------
      LOOP:  cpu time      7.2188: real time      7.2390

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3422610E-07  (-0.1665994E-06)
 number of electron     771.0000105 magnetization      -0.9999999
 augmentation part      164.2020245 magnetization       0.0004472

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.67972700
  Ewald energy   TEWEN  =     -8301.31185913
  -Hartree energ DENC   =    -61485.16588674
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28290145
  PAW double counting   =     84677.64990550   -92111.21831316
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.40043979
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20712326 eV

  energy without entropy =    -1006.20712326  energy(sigma->0) =    -1006.20712326


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




--------------------------------------- Iteration     10(  45)  ---------------------------------------


    POTLOK:  cpu time      0.4229: real time      0.4240
    SETDIJ:  cpu time      1.7944: real time      1.7992
    TRIAL :  cpu time      1.8381: real time      1.8437
    CORREC:  cpu time      3.1107: real time      3.1192
    CHARGE:  cpu time      0.1375: real time      0.1379
    --------------------------------------------
      LOOP:  cpu time      7.3048: real time      7.3252

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3592868E-07  (-0.1593681E-06)
 number of electron     771.0000105 magnetization      -0.9999999
 augmentation part      164.2020314 magnetization       0.0004463

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.67972700
  Ewald energy   TEWEN  =     -8301.31185913
  -Hartree energ DENC   =    -61485.17010248
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28314758
  PAW double counting   =     84677.65061860   -92111.21857991
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.39691650
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20712323 eV

  energy without entropy =    -1006.20712323  energy(sigma->0) =    -1006.20712323


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




--------------------------------------- Iteration     10(  46)  ---------------------------------------


    POTLOK:  cpu time      0.4238: real time      0.4248
    SETDIJ:  cpu time      1.8485: real time      1.8535
    TRIAL :  cpu time      1.6839: real time      1.6890
    CORREC:  cpu time      3.1309: real time      3.1397
    CHARGE:  cpu time      0.1653: real time      0.1657
    --------------------------------------------
      LOOP:  cpu time      7.2539: real time      7.2741

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3600144E-07  (-0.1526870E-06)
 number of electron     771.0000105 magnetization      -0.9999999
 augmentation part      164.2020371 magnetization       0.0004454

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.67972700
  Ewald energy   TEWEN  =     -8301.31185913
  -Hartree energ DENC   =    -61485.17415505
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28338377
  PAW double counting   =     84677.65142401   -92111.21893605
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.39354934
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20712319 eV

  energy without entropy =    -1006.20712319  energy(sigma->0) =    -1006.20712319


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




--------------------------------------- Iteration     10(  47)  ---------------------------------------


    POTLOK:  cpu time      0.4923: real time      0.4937
    SETDIJ:  cpu time      1.8162: real time      1.8211
    TRIAL :  cpu time      1.7433: real time      1.7482
    CORREC:  cpu time      3.1296: real time      3.1388
    CHARGE:  cpu time      0.1695: real time      0.1699
    --------------------------------------------
      LOOP:  cpu time      7.3521: real time      7.3730

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3441528E-07  (-0.1463938E-06)
 number of electron     771.0000105 magnetization      -0.9999999
 augmentation part      164.2020417 magnetization       0.0004446

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.67972700
  Ewald energy   TEWEN  =     -8301.31185913
  -Hartree energ DENC   =    -61485.17806103
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28361104
  PAW double counting   =     84677.65231431   -92111.21937125
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.39032569
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20712316 eV

  energy without entropy =    -1006.20712316  energy(sigma->0) =    -1006.20712316


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




--------------------------------------- Iteration     10(  48)  ---------------------------------------


    POTLOK:  cpu time      0.4861: real time      0.4874
    SETDIJ:  cpu time      1.7962: real time      1.8010
    TRIAL :  cpu time      1.7261: real time      1.7312
    CORREC:  cpu time      3.0948: real time      3.1034
    CHARGE:  cpu time      0.1379: real time      0.1383
    --------------------------------------------
      LOOP:  cpu time      7.2423: real time      7.2627

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3293098E-07  (-0.1411353E-06)
 number of electron     771.0000105 magnetization      -0.9999999
 augmentation part      164.2020452 magnetization       0.0004438

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.67972700
  Ewald energy   TEWEN  =     -8301.31185913
  -Hartree energ DENC   =    -61485.18183322
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28383016
  PAW double counting   =     84677.65328505   -92111.21987886
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.38723573
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20712313 eV

  energy without entropy =    -1006.20712313  energy(sigma->0) =    -1006.20712313


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




--------------------------------------- Iteration     10(  49)  ---------------------------------------


    POTLOK:  cpu time      0.4226: real time      0.4237
    SETDIJ:  cpu time      1.8101: real time      1.8150
    TRIAL :  cpu time      1.7446: real time      1.7497
    CORREC:  cpu time      3.0784: real time      3.0870
    CHARGE:  cpu time      0.1435: real time      0.1438
    --------------------------------------------
      LOOP:  cpu time      7.2003: real time      7.2205

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3007881E-07  (-0.1365104E-06)
 number of electron     771.0000105 magnetization      -0.9999999
 augmentation part      164.2020477 magnetization       0.0004432

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.67972700
  Ewald energy   TEWEN  =     -8301.31185913
  -Hartree energ DENC   =    -61485.18550081
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28404285
  PAW double counting   =     84677.65433652   -92111.22045671
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.38425442
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20712310 eV

  energy without entropy =    -1006.20712310  energy(sigma->0) =    -1006.20712310


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




--------------------------------------- Iteration     10(  50)  ---------------------------------------


    POTLOK:  cpu time      0.4282: real time      0.4294
    SETDIJ:  cpu time      1.7867: real time      1.7913
    TRIAL :  cpu time      1.6903: real time      1.6953
    CORREC:  cpu time      3.0625: real time      3.0704
    CHARGE:  cpu time      0.1576: real time      0.1580
    --------------------------------------------
      LOOP:  cpu time      7.1259: real time      7.1479

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2655725E-07  (-0.1329085E-06)
 number of electron     771.0000105 magnetization      -0.9999999
 augmentation part      164.2020493 magnetization       0.0004426

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.67972700
  Ewald energy   TEWEN  =     -8301.31185913
  -Hartree energ DENC   =    -61485.18908322
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28425023
  PAW double counting   =     84677.65547020   -92111.22110393
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.38136581
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20712307 eV

  energy without entropy =    -1006.20712307  energy(sigma->0) =    -1006.20712307


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




--------------------------------------- Iteration     10(  51)  ---------------------------------------


    POTLOK:  cpu time      0.4454: real time      0.4465
    SETDIJ:  cpu time      1.8269: real time      1.8312
    TRIAL :  cpu time      1.7972: real time      1.8028
    CORREC:  cpu time      3.1593: real time      3.1688
    CHARGE:  cpu time      0.1392: real time      0.1395
    --------------------------------------------
      LOOP:  cpu time      7.3690: real time      7.3902

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2162415E-07  (-0.1305041E-06)
 number of electron     771.0000105 magnetization      -0.9999999
 augmentation part      164.2020501 magnetization       0.0004421

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.67972700
  Ewald energy   TEWEN  =     -8301.31185913
  -Hartree energ DENC   =    -61485.19260889
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28445392
  PAW double counting   =     84677.65668835   -92111.22181976
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.37854615
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20712305 eV

  energy without entropy =    -1006.20712305  energy(sigma->0) =    -1006.20712305


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




--------------------------------------- Iteration     10(  52)  ---------------------------------------


    POTLOK:  cpu time      0.4218: real time      0.4229
    SETDIJ:  cpu time      1.8083: real time      1.8131
    TRIAL :  cpu time      1.7229: real time      1.7280
    CORREC:  cpu time      3.0642: real time      3.0727
    CHARGE:  cpu time      0.1375: real time      0.1378
    --------------------------------------------
      LOOP:  cpu time      7.1560: real time      7.1758

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1554145E-07  (-0.1287105E-06)
 number of electron     771.0000105 magnetization      -0.9999999
 augmentation part      164.2020502 magnetization       0.0004416

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.67972700
  Ewald energy   TEWEN  =     -8301.31185913
  -Hartree energ DENC   =    -61485.19611619
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28465606
  PAW double counting   =     84677.65799911   -92111.22260946
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.37576202
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20712303 eV

  energy without entropy =    -1006.20712303  energy(sigma->0) =    -1006.20712303


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




--------------------------------------- Iteration     10(  53)  ---------------------------------------


    POTLOK:  cpu time      0.4248: real time      0.4259
    SETDIJ:  cpu time      1.8574: real time      1.8624
    TRIAL :  cpu time      1.7590: real time      1.7641
    CORREC:  cpu time      3.1548: real time      3.1636
    CHARGE:  cpu time      0.1414: real time      0.1418
    --------------------------------------------
      LOOP:  cpu time      7.3385: real time      7.3590

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8789357E-08  (-0.1270868E-06)
 number of electron     771.0000105 magnetization      -0.9999999
 augmentation part      164.2020495 magnetization       0.0004412

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.67972700
  Ewald energy   TEWEN  =     -8301.31185913
  -Hartree energ DENC   =    -61485.19962238
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28485761
  PAW double counting   =     84677.65940722   -92111.22347613
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.37299882
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20712302 eV

  energy without entropy =    -1006.20712302  energy(sigma->0) =    -1006.20712302


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




--------------------------------------- Iteration     10(  54)  ---------------------------------------


    POTLOK:  cpu time      0.4464: real time      0.4478
    SETDIJ:  cpu time      1.8043: real time      1.8089
    TRIAL :  cpu time      1.6868: real time      1.6917
    CORREC:  cpu time      3.0448: real time      3.0532
    CHARGE:  cpu time      0.1378: real time      0.1381
    --------------------------------------------
      LOOP:  cpu time      7.1209: real time      7.1411

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1818989E-08  (-0.1246582E-06)
 number of electron     771.0000105 magnetization      -0.9999999
 augmentation part      164.2020481 magnetization       0.0004410

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.67972700
  Ewald energy   TEWEN  =     -8301.31185913
  -Hartree energ DENC   =    -61485.20313263
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28505888
  PAW double counting   =     84677.66091003   -92111.22441701
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.37025177
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20712302 eV

  energy without entropy =    -1006.20712302  energy(sigma->0) =    -1006.20712302


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




--------------------------------------- Iteration     10(  55)  ---------------------------------------


    POTLOK:  cpu time      0.4220: real time      0.4233
    SETDIJ:  cpu time      1.8546: real time      1.8596
    TRIAL :  cpu time      1.8231: real time      1.8282
    CORREC:  cpu time      3.1662: real time      3.1753
    CHARGE:  cpu time      0.1403: real time      0.1406
    --------------------------------------------
      LOOP:  cpu time      7.4073: real time      7.4282

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3710738E-08  (-0.1201326E-06)
 number of electron     771.0000105 magnetization      -0.9999999
 augmentation part      164.2020461 magnetization       0.0004408

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.67972700
  Ewald energy   TEWEN  =     -8301.31185913
  -Hartree energ DENC   =    -61485.20662572
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28525864
  PAW double counting   =     84677.66249833   -92111.22542687
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.36753687
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20712302 eV

  energy without entropy =    -1006.20712302  energy(sigma->0) =    -1006.20712302


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




--------------------------------------- Iteration     10(  56)  ---------------------------------------


    POTLOK:  cpu time      0.4271: real time      0.4282
    SETDIJ:  cpu time      1.8364: real time      1.8413
    TRIAL :  cpu time      1.7838: real time      1.7891
    CORREC:  cpu time      3.1188: real time      3.1274
    CHARGE:  cpu time      0.1671: real time      0.1676
    --------------------------------------------
      LOOP:  cpu time      7.3345: real time      7.3549

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5427864E-08  (-0.1117568E-06)
 number of electron     771.0000105 magnetization      -0.9999999
 augmentation part      164.2020436 magnetization       0.0004407

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.67972700
  Ewald energy   TEWEN  =     -8301.31185913
  -Hartree energ DENC   =    -61485.21004308
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28545353
  PAW double counting   =     84677.66414102   -92111.22648652
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.36489747
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20712303 eV

  energy without entropy =    -1006.20712303  energy(sigma->0) =    -1006.20712303


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




--------------------------------------- Iteration     10(  57)  ---------------------------------------


    POTLOK:  cpu time      0.4853: real time      0.4867
    SETDIJ:  cpu time      1.7974: real time      1.8021
    TRIAL :  cpu time      1.6859: real time      1.6909
    CORREC:  cpu time      3.0934: real time      3.1020
    CHARGE:  cpu time      0.1590: real time      0.1594
    --------------------------------------------
      LOOP:  cpu time      7.2219: real time      7.2423

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3929017E-09  (-0.1001650E-06)
 number of electron     771.0000105 magnetization      -0.9999999
 augmentation part      164.2020409 magnetization       0.0004408

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.67972700
  Ewald energy   TEWEN  =     -8301.31185913
  -Hartree energ DENC   =    -61485.21327127
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28563713
  PAW double counting   =     84677.66577287   -92111.22755189
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.36241935
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20712303 eV

  energy without entropy =    -1006.20712303  energy(sigma->0) =    -1006.20712303


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




--------------------------------------- Iteration     10(  58)  ---------------------------------------


    POTLOK:  cpu time      0.4488: real time      0.4501
    SETDIJ:  cpu time      1.7862: real time      1.7910
    TRIAL :  cpu time      1.6849: real time      1.6896
    CORREC:  cpu time      3.0545: real time      3.0630
    EDDIAG:  cpu time      0.4644: real time      0.4658
    CHARGE:  cpu time      0.1364: real time      0.1367
    --------------------------------------------
      LOOP:  cpu time      7.5760: real time      7.5974

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1159788E-07  (-0.8814189E-07)
 number of electron     771.0000105 magnetization      -0.9999999
 augmentation part      164.2020383 magnetization       0.0004409

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.67972700
  Ewald energy   TEWEN  =     -8301.31185913
  -Hartree energ DENC   =    -61485.21620746
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28580366
  PAW double counting   =     84677.66732567   -92111.22857661
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.36017776
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20712302 eV

  energy without entropy =    -1006.20712302  energy(sigma->0) =    -1006.20712302


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


  average scaling for gradient   0.8140


 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 -85.3643       2 -52.8068       3 -52.0702       4 -52.8510       5 -53.2870
       6 -52.1511       7 -52.2634       8 -53.3125       9 -53.0618      10-104.5005
      11-105.4585      12-105.1924      13-105.1295      14-104.7222      15-104.7251
      16-104.4665      17-105.1925      18-105.5170      19-105.8445      20-104.6167
      21-106.0745      22-105.3303      23-104.4837      24 -85.6934      25 -85.5808
      26 -85.1696      27 -84.9955      28 -85.4059      29 -85.5111      30 -85.6037
      31 -84.3373      32 -85.1041      33 -84.9573      34 -84.4897      35 -84.7886
      36 -85.3554      37 -85.1189      38-124.8064      39-125.7770      40-124.2445
      41-125.3412      42-124.3282      43-124.2656      44-125.2348      45-125.5827
      46-125.4718      47-124.0890      48-125.5592      49-125.0977      50-125.2579
      51-125.5947      52-125.3097      53-124.7088      54-124.9501      55-125.8235
      56-122.4631      57-125.8008      58-124.6755      59-126.8063      60-123.6531
      61-123.6527      62-126.6275      63-123.8757      64-125.1306      65-122.4002
      66-124.5311      67-124.7118      68-122.4902      69-126.6911      70-125.8625
      71-125.8893      72-125.2453      73-125.6263      74-124.5777      75-123.8830
      76-125.0756      77-126.2902      78-125.0750      79-125.0659      80-125.5563
      81-124.9828      82-125.1872      83-125.1592      84-123.4809      85-125.8001
      86-123.5444      87-125.9949      88-123.8301      89-124.5498      90-125.6167
      91-126.2212      92-124.6424      93-124.7931      94-125.6014      95-125.4120
      96-125.0573      97-125.4740      98-125.3791      99-125.4029     100-124.5837
     101-125.0145     102-125.1970     103-125.1836     104-124.9501     105-125.6595
     106-125.2312     107-125.0809     108-124.9005     109-125.2385
 
 
 
 E-fermi :   1.7699     XC(G=0):  -6.9132     alpha+bet : -6.3321

 Fermi energy:         1.7699215148

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -139.2580      1.00000
      2    -139.2329      1.00000
      3    -139.0061      1.00000
      4    -138.7922      1.00000
      5    -138.7413      1.00000
      6    -138.1979      1.00000
      7    -138.0838      1.00000
      8    -138.0050      1.00000
      9    -112.6391      1.00000
     10    -106.8992      1.00000
     11    -106.6695      1.00000
     12    -106.3431      1.00000
     13    -106.2824      1.00000
     14    -106.1528      1.00000
     15    -106.0148      1.00000
     16    -106.0144      1.00000
     17    -105.9523      1.00000
     18    -105.5491      1.00000
     19    -105.5448      1.00000
     20    -105.4386      1.00000
     21    -105.3240      1.00000
     22    -105.3065      1.00000
     23    -105.2896      1.00000
     24     -93.5108      1.00000
     25     -93.4802      1.00000
     26     -93.4799      1.00000
     27     -93.4614      1.00000
     28     -93.4327      1.00000
     29     -93.4079      1.00000
     30     -93.2500      1.00000
     31     -93.2341      1.00000
     32     -93.1862      1.00000
     33     -93.0467      1.00000
     34     -93.0132      1.00000
     35     -92.9931      1.00000
     36     -92.9683      1.00000
     37     -92.9673      1.00000
     38     -92.9087      1.00000
     39     -92.4697      1.00000
     40     -92.4035      1.00000
     41     -92.3594      1.00000
     42     -92.3534      1.00000
     43     -92.3072      1.00000
     44     -92.2763      1.00000
     45     -92.2370      1.00000
     46     -92.2158      1.00000
     47     -92.1662      1.00000
     48     -68.5734      1.00000
     49     -68.5401      1.00000
     50     -68.5127      1.00000
     51     -66.6406      1.00000
     52     -66.6280      1.00000
     53     -66.6157      1.00000
     54     -66.4154      1.00000
     55     -66.3962      1.00000
     56     -66.3826      1.00000
     57     -66.0999      1.00000
     58     -66.0767      1.00000
     59     -66.0427      1.00000
     60     -66.0363      1.00000
     61     -66.0061      1.00000
     62     -65.9851      1.00000
     63     -65.9056      1.00000
     64     -65.8819      1.00000
     65     -65.8585      1.00000
     66     -65.7830      1.00000
     67     -65.7768      1.00000
     68     -65.7488      1.00000
     69     -65.7368      1.00000
     70     -65.7165      1.00000
     71     -65.7124      1.00000
     72     -65.7047      1.00000
     73     -65.6825      1.00000
     74     -65.6450      1.00000
     75     -65.3241      1.00000
     76     -65.3129      1.00000
     77     -65.2902      1.00000
     78     -65.2880      1.00000
     79     -65.2214      1.00000
     80     -65.2171      1.00000
     81     -65.2150      1.00000
     82     -65.1732      1.00000
     83     -65.1053      1.00000
     84     -65.0891      1.00000
     85     -65.0828      1.00000
     86     -65.0746      1.00000
     87     -65.0717      1.00000
     88     -65.0490      1.00000
     89     -65.0204      1.00000
     90     -64.9992      1.00000
     91     -64.9645      1.00000
     92     -64.9551      1.00000
     93     -25.4964      1.00000
     94     -25.3755      1.00000
     95     -25.2793      1.00000
     96     -24.5992      1.00000
     97     -24.5908      1.00000
     98     -24.5500      1.00000
     99     -24.4103      1.00000
    100     -24.3622      1.00000
    101     -24.3343      1.00000
    102     -24.2030      1.00000
    103     -24.1678      1.00000
    104     -24.1321      1.00000
    105     -23.8349      1.00000
    106     -23.6855      1.00000
    107     -23.2715      1.00000
    108     -22.9342      1.00000
    109     -22.8948      1.00000
    110     -22.8369      1.00000
    111     -22.6944      1.00000
    112     -22.6871      1.00000
    113     -22.5822      1.00000
    114     -22.4970      1.00000
    115     -22.4623      1.00000
    116     -22.4441      1.00000
    117     -22.3809      1.00000
    118     -22.3365      1.00000
    119     -22.2632      1.00000
    120     -22.2592      1.00000
    121     -22.1873      1.00000
    122     -22.1455      1.00000
    123     -22.1438      1.00000
    124     -22.0867      1.00000
    125     -22.0624      1.00000
    126     -22.0441      1.00000
    127     -22.0278      1.00000
    128     -21.9881      1.00000
    129     -21.9513      1.00000
    130     -21.9364      1.00000
    131     -21.9184      1.00000
    132     -21.8597      1.00000
    133     -21.8348      1.00000
    134     -21.8231      1.00000
    135     -21.7912      1.00000
    136     -21.7192      1.00000
    137     -21.7169      1.00000
    138     -21.6827      1.00000
    139     -21.6150      1.00000
    140     -21.5888      1.00000
    141     -21.5243      1.00000
    142     -21.5186      1.00000
    143     -21.4449      1.00000
    144     -21.4379      1.00000
    145     -21.3766      1.00000
    146     -21.3233      1.00000
    147     -21.2445      1.00000
    148     -21.2218      1.00000
    149     -21.1374      1.00000
    150     -20.9528      1.00000
    151     -20.7029      1.00000
    152     -20.6621      1.00000
    153     -20.5675      1.00000
    154     -20.4870      1.00000
    155     -20.4731      1.00000
    156     -20.4334      1.00000
    157     -20.2209      1.00000
    158     -20.2010      1.00000
    159     -20.1220      1.00000
    160     -19.8725      1.00000
    161     -19.8122      1.00000
    162     -18.5737      1.00000
    163     -18.5444      1.00000
    164     -18.4662      1.00000
    165     -13.8846      1.00000
    166     -13.5519      1.00000
    167     -13.4177      1.00000
    168     -12.6663      1.00000
    169     -12.5208      1.00000
    170     -12.4094      1.00000
    171     -12.2508      1.00000
    172     -11.7354      1.00000
    173     -11.6303      1.00000
    174     -11.5620      1.00000
    175     -11.4692      1.00000
    176     -11.3398      1.00000
    177     -11.2196      1.00000
    178     -10.9217      1.00000
    179     -10.8316      1.00000
    180     -10.6063      1.00000
    181     -10.4999      1.00000
    182     -10.4229      1.00000
    183     -10.2170      1.00000
    184     -10.0950      1.00000
    185     -10.0392      1.00000
    186     -10.0217      1.00000
    187      -9.9485      1.00000
    188      -9.8737      1.00000
    189      -9.8193      1.00000
    190      -9.7373      1.00000
    191      -9.6969      1.00000
    192      -9.6438      1.00000
    193      -9.5685      1.00000
    194      -9.5112      1.00000
    195      -9.4546      1.00000
    196      -9.4133      1.00000
    197      -9.2872      1.00000
    198      -9.2651      1.00000
    199      -9.1690      1.00000
    200      -9.1538      1.00000
    201      -9.0599      1.00000
    202      -9.0265      1.00000
    203      -8.9865      1.00000
    204      -8.9600      1.00000
    205      -8.8385      1.00000
    206      -8.7849      1.00000
    207      -8.7092      1.00000
    208      -8.6644      1.00000
    209      -8.6194      1.00000
    210      -8.6000      1.00000
    211      -8.5918      1.00000
    212      -8.5472      1.00000
    213      -8.5244      1.00000
    214      -8.4984      1.00000
    215      -8.4225      1.00000
    216      -8.3154      1.00000
    217      -8.2463      1.00000
    218      -8.1792      1.00000
    219      -8.0134      1.00000
    220      -7.7880      1.00000
    221      -7.7409      1.00000
    222      -7.7091      1.00000
    223      -7.5665      1.00000
    224      -7.4786      1.00000
    225      -7.3925      1.00000
    226      -7.2998      1.00000
    227      -7.2558      1.00000
    228      -7.1642      1.00000
    229      -7.1484      1.00000
    230      -7.0315      1.00000
    231      -6.9222      1.00000
    232      -6.8736      1.00000
    233      -6.8599      1.00000
    234      -6.7559      1.00000
    235      -6.7445      1.00000
    236      -6.6613      1.00000
    237      -6.5714      1.00000
    238      -6.5689      1.00000
    239      -6.5440      1.00000
    240      -6.5292      1.00000
    241      -6.5027      1.00000
    242      -6.4413      1.00000
    243      -6.4145      1.00000
    244      -6.3927      1.00000
    245      -6.3793      1.00000
    246      -6.3549      1.00000
    247      -6.3364      1.00000
    248      -6.2977      1.00000
    249      -6.2732      1.00000
    250      -6.2544      1.00000
    251      -6.2515      1.00000
    252      -6.2137      1.00000
    253      -6.1910      1.00000
    254      -6.1487      1.00000
    255      -6.1381      1.00000
    256      -6.1016      1.00000
    257      -6.0666      1.00000
    258      -6.0121      1.00000
    259      -5.9899      1.00000
    260      -5.9564      1.00000
    261      -5.9384      1.00000
    262      -5.8843      1.00000
    263      -5.8132      1.00000
    264      -5.7413      1.00000
    265      -5.7211      1.00000
    266      -5.6899      1.00000
    267      -5.6808      1.00000
    268      -5.6755      1.00000
    269      -5.6351      1.00000
    270      -5.6055      1.00000
    271      -5.5329      1.00000
    272      -5.5105      1.00000
    273      -5.4727      1.00000
    274      -5.4428      1.00000
    275      -5.3340      1.00000
    276      -5.2946      1.00000
    277      -5.2584      1.00000
    278      -5.2320      1.00000
    279      -5.1851      1.00000
    280      -5.1589      1.00000
    281      -5.1427      1.00000
    282      -5.1224      1.00000
    283      -5.0766      1.00000
    284      -5.0682      1.00000
    285      -5.0442      1.00000
    286      -5.0214      1.00000
    287      -5.0013      1.00000
    288      -4.9515      1.00000
    289      -4.9428      1.00000
    290      -4.9326      1.00000
    291      -4.8832      1.00000
    292      -4.8765      1.00000
    293      -4.8496      1.00000
    294      -4.8164      1.00000
    295      -4.8019      1.00000
    296      -4.7784      1.00000
    297      -4.7602      1.00000
    298      -4.7182      1.00000
    299      -4.6858      1.00000
    300      -4.6291      1.00000
    301      -4.6143      1.00000
    302      -4.5910      1.00000
    303      -4.5664      1.00000
    304      -4.5530      1.00000
    305      -4.5286      1.00000
    306      -4.5187      1.00000
    307      -4.4756      1.00000
    308      -4.4652      1.00000
    309      -4.4475      1.00000
    310      -4.4311      1.00000
    311      -4.4095      1.00000
    312      -4.3968      1.00000
    313      -4.3650      1.00000
    314      -4.3303      1.00000
    315      -4.3114      1.00000
    316      -4.2438      1.00000
    317      -4.2280      1.00000
    318      -4.2229      1.00000
    319      -4.1600      1.00000
    320      -4.1317      1.00000
    321      -4.1219      1.00000
    322      -4.0785      1.00000
    323      -4.0662      1.00000
    324      -4.0583      1.00000
    325      -4.0243      1.00000
    326      -3.9939      1.00000
    327      -3.9762      1.00000
    328      -3.9585      1.00000
    329      -3.9457      1.00000
    330      -3.9224      1.00000
    331      -3.9132      1.00000
    332      -3.8942      1.00000
    333      -3.8683      1.00000
    334      -3.8544      1.00000
    335      -3.8267      1.00000
    336      -3.8038      1.00000
    337      -3.7738      1.00000
    338      -3.7361      1.00000
    339      -3.7281      1.00000
    340      -3.6566      1.00000
    341      -3.6414      1.00000
    342      -3.6321      1.00000
    343      -3.6139      1.00000
    344      -3.5990      1.00000
    345      -3.5671      1.00000
    346      -3.5384      1.00000
    347      -3.5055      1.00000
    348      -3.4921      1.00000
    349      -3.4525      1.00000
    350      -3.4379      1.00000
    351      -3.4103      1.00000
    352      -3.3897      1.00000
    353      -3.3258      1.00000
    354      -3.2935      1.00000
    355      -3.2855      1.00000
    356      -3.2465      1.00000
    357      -3.2217      1.00000
    358      -3.2111      1.00000
    359      -3.1448      1.00000
    360      -3.1263      1.00000
    361      -3.1156      1.00000
    362      -3.0849      1.00000
    363      -3.0400      1.00000
    364      -3.0304      1.00000
    365      -3.0182      1.00000
    366      -2.9765      1.00000
    367      -2.9521      1.00000
    368      -2.9376      1.00000
    369      -2.8724      1.00000
    370      -2.8272      1.00000
    371      -2.8040      1.00000
    372      -2.7359      1.00000
    373      -2.5525      1.00000
    374      -2.4725      1.00000
    375      -2.2832      1.00000
    376      -2.2186      1.00000
    377      -2.1508      1.00000
    378      -2.0537      1.00000
    379      -2.0215      1.00000
    380      -1.9580      1.00000
    381       0.8309      1.00000
    382       0.8714      1.00000
    383       0.8755      1.00000
    384       0.9182      1.00000
    385       1.0637      1.00000
    386       2.8216      0.00000
    387       3.7238      0.00000
    388       4.3626      0.00000
    389       4.4829      0.00000
    390       4.8933      0.00000
    391       4.9892      0.00000
    392       5.0398      0.00000
    393       5.0929      0.00000
    394       5.1628      0.00000
    395       5.4568      0.00000
    396       5.5305      0.00000
    397       5.6301      0.00000
    398       5.7257      0.00000
    399       5.7704      0.00000
    400       5.8296      0.00000
    401       5.9137      0.00000
    402       5.9183      0.00000
    403       5.9751      0.00000
    404       6.0150      0.00000
    405       6.0469      0.00000
    406       6.0852      0.00000
    407       6.2204      0.00000
    408       6.2854      0.00000
    409       6.4894      0.00000
    410       6.5216      0.00000
    411       6.5399      0.00000
    412       6.6045      0.00000
    413       6.6729      0.00000
    414       6.7117      0.00000
    415       6.7487      0.00000
    416       6.7860      0.00000
    417       6.8410      0.00000
    418       6.8686      0.00000
    419       6.8891      0.00000
    420       6.9103      0.00000
    421       6.9275      0.00000
    422       6.9843      0.00000
    423       7.0077      0.00000
    424       7.0290      0.00000
    425       7.0540      0.00000
    426       7.0984      0.00000
    427       7.1319      0.00000
    428       7.1450      0.00000
    429       7.1857      0.00000
    430       7.2043      0.00000
    431       7.2236      0.00000
    432       7.2468      0.00000
    433       7.3010      0.00000
    434       7.3090      0.00000
    435       7.3283      0.00000
    436       7.3585      0.00000
    437       7.3625      0.00000
    438       7.3961      0.00000
    439       7.4537      0.00000
    440       7.4681      0.00000
    441       7.4874      0.00000
    442       7.5026      0.00000
    443       7.5306      0.00000
    444       7.5859      0.00000
    445       7.6019      0.00000
    446       7.6143      0.00000
    447       7.6480      0.00000
    448       7.6532      0.00000
    449       7.7209      0.00000
    450       7.7437      0.00000
    451       7.7836      0.00000
    452       7.7898      0.00000
    453       7.8188      0.00000
    454       7.8400      0.00000
    455       7.8626      0.00000
    456       7.9250      0.00000
    457       7.9340      0.00000
    458       7.9572      0.00000
    459       7.9992      0.00000
    460       8.0190      0.00000
    461       8.0407      0.00000
    462       8.0638      0.00000
    463       8.0701      0.00000
    464       8.1027      0.00000
    465       8.1188      0.00000
    466       8.1757      0.00000
    467       8.2021      0.00000
    468       8.2255      0.00000
    469       8.2595      0.00000
    470       8.2936      0.00000
    471       8.3119      0.00000
    472       8.3451      0.00000
    473       8.3723      0.00000
    474       8.3907      0.00000
    475       8.4189      0.00000
    476       8.4385      0.00000
    477       8.4898      0.00000
    478       8.5135      0.00000
    479       8.5446      0.00000
    480       8.5906      0.00000
    481       8.6249      0.00000
    482       8.6392      0.00000
    483       8.6673      0.00000
    484       8.7065      0.00000
    485       8.7359      0.00000
    486       8.7481      0.00000
    487       8.7775      0.00000
    488       8.8409      0.00000
    489       8.8452      0.00000
    490       8.9218      0.00000
    491       8.9297      0.00000
    492       8.9911      0.00000
    493       9.0045      0.00000
    494       9.0249      0.00000
    495       9.0548      0.00000
    496       9.0968      0.00000
    497       9.1075      0.00000
    498       9.1241      0.00000
    499       9.1544      0.00000
    500       9.1793      0.00000
    501       9.2001      0.00000
    502       9.2701      0.00000
    503       9.2774      0.00000
    504       9.3246      0.00000
    505       9.3745      0.00000
    506       9.3803      0.00000
    507       9.3982      0.00000
    508       9.4652      0.00000
    509       9.4701      0.00000
    510       9.5278      0.00000
    511       9.5590      0.00000
    512       9.5955      0.00000
    513       9.6511      0.00000
    514       9.6708      0.00000
    515       9.6833      0.00000
    516       9.7400      0.00000
    517       9.7970      0.00000
    518       9.8204      0.00000
    519       9.8820      0.00000
    520       9.8983      0.00000
 Fermi energy:         1.7699215148

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -139.2580      1.00000
      2    -139.2329      1.00000
      3    -139.0061      1.00000
      4    -138.7932      1.00000
      5    -138.7413      1.00000
      6    -138.1979      1.00000
      7    -138.0839      1.00000
      8    -138.0053      1.00000
      9    -112.6831      1.00000
     10    -106.8993      1.00000
     11    -106.6695      1.00000
     12    -106.3431      1.00000
     13    -106.2824      1.00000
     14    -106.1531      1.00000
     15    -106.0149      1.00000
     16    -106.0145      1.00000
     17    -105.9524      1.00000
     18    -105.5491      1.00000
     19    -105.5448      1.00000
     20    -105.4386      1.00000
     21    -105.3240      1.00000
     22    -105.3065      1.00000
     23    -105.2896      1.00000
     24     -93.5109      1.00000
     25     -93.4803      1.00000
     26     -93.4799      1.00000
     27     -93.4615      1.00000
     28     -93.4328      1.00000
     29     -93.4080      1.00000
     30     -93.2500      1.00000
     31     -93.2341      1.00000
     32     -93.1862      1.00000
     33     -93.0468      1.00000
     34     -93.0136      1.00000
     35     -92.9931      1.00000
     36     -92.9680      1.00000
     37     -92.9673      1.00000
     38     -92.9087      1.00000
     39     -92.4698      1.00000
     40     -92.4035      1.00000
     41     -92.3594      1.00000
     42     -92.3534      1.00000
     43     -92.3073      1.00000
     44     -92.2762      1.00000
     45     -92.2369      1.00000
     46     -92.2157      1.00000
     47     -92.1662      1.00000
     48     -68.6272      1.00000
     49     -68.6132      1.00000
     50     -68.5653      1.00000
     51     -66.6407      1.00000
     52     -66.6280      1.00000
     53     -66.6157      1.00000
     54     -66.4154      1.00000
     55     -66.3962      1.00000
     56     -66.3826      1.00000
     57     -66.0999      1.00000
     58     -66.0767      1.00000
     59     -66.0428      1.00000
     60     -66.0363      1.00000
     61     -66.0062      1.00000
     62     -65.9852      1.00000
     63     -65.9062      1.00000
     64     -65.8823      1.00000
     65     -65.8591      1.00000
     66     -65.7830      1.00000
     67     -65.7769      1.00000
     68     -65.7488      1.00000
     69     -65.7368      1.00000
     70     -65.7166      1.00000
     71     -65.7124      1.00000
     72     -65.7048      1.00000
     73     -65.6827      1.00000
     74     -65.6451      1.00000
     75     -65.3241      1.00000
     76     -65.3129      1.00000
     77     -65.2902      1.00000
     78     -65.2880      1.00000
     79     -65.2215      1.00000
     80     -65.2171      1.00000
     81     -65.2150      1.00000
     82     -65.1733      1.00000
     83     -65.1053      1.00000
     84     -65.0891      1.00000
     85     -65.0828      1.00000
     86     -65.0746      1.00000
     87     -65.0717      1.00000
     88     -65.0490      1.00000
     89     -65.0204      1.00000
     90     -64.9992      1.00000
     91     -64.9645      1.00000
     92     -64.9551      1.00000
     93     -25.4965      1.00000
     94     -25.3756      1.00000
     95     -25.2797      1.00000
     96     -24.6021      1.00000
     97     -24.5920      1.00000
     98     -24.5507      1.00000
     99     -24.4108      1.00000
    100     -24.3625      1.00000
    101     -24.3347      1.00000
    102     -24.2033      1.00000
    103     -24.1678      1.00000
    104     -24.1327      1.00000
    105     -23.8352      1.00000
    106     -23.6860      1.00000
    107     -23.2722      1.00000
    108     -22.9356      1.00000
    109     -22.8958      1.00000
    110     -22.8378      1.00000
    111     -22.6954      1.00000
    112     -22.6877      1.00000
    113     -22.5823      1.00000
    114     -22.4993      1.00000
    115     -22.4629      1.00000
    116     -22.4459      1.00000
    117     -22.3813      1.00000
    118     -22.3368      1.00000
    119     -22.2675      1.00000
    120     -22.2604      1.00000
    121     -22.1881      1.00000
    122     -22.1459      1.00000
    123     -22.1443      1.00000
    124     -22.0868      1.00000
    125     -22.0625      1.00000
    126     -22.0446      1.00000
    127     -22.0286      1.00000
    128     -21.9911      1.00000
    129     -21.9541      1.00000
    130     -21.9374      1.00000
    131     -21.9238      1.00000
    132     -21.8605      1.00000
    133     -21.8385      1.00000
    134     -21.8242      1.00000
    135     -21.7921      1.00000
    136     -21.7194      1.00000
    137     -21.7172      1.00000
    138     -21.6828      1.00000
    139     -21.6177      1.00000
    140     -21.5889      1.00000
    141     -21.5244      1.00000
    142     -21.5186      1.00000
    143     -21.4472      1.00000
    144     -21.4396      1.00000
    145     -21.3776      1.00000
    146     -21.3241      1.00000
    147     -21.2449      1.00000
    148     -21.2242      1.00000
    149     -21.1380      1.00000
    150     -20.9921      1.00000
    151     -20.7130      1.00000
    152     -20.6636      1.00000
    153     -20.5682      1.00000
    154     -20.5059      1.00000
    155     -20.4732      1.00000
    156     -20.4336      1.00000
    157     -20.2215      1.00000
    158     -20.2014      1.00000
    159     -20.1221      1.00000
    160     -19.8731      1.00000
    161     -19.8125      1.00000
    162     -18.5737      1.00000
    163     -18.5444      1.00000
    164     -18.4662      1.00000
    165     -13.8850      1.00000
    166     -13.5528      1.00000
    167     -13.4180      1.00000
    168     -12.6669      1.00000
    169     -12.5221      1.00000
    170     -12.4105      1.00000
    171     -12.2518      1.00000
    172     -11.7362      1.00000
    173     -11.6326      1.00000
    174     -11.5629      1.00000
    175     -11.4694      1.00000
    176     -11.3411      1.00000
    177     -11.2205      1.00000
    178     -10.9230      1.00000
    179     -10.8324      1.00000
    180     -10.6073      1.00000
    181     -10.5017      1.00000
    182     -10.4233      1.00000
    183     -10.2187      1.00000
    184     -10.0967      1.00000
    185     -10.0398      1.00000
    186     -10.0225      1.00000
    187      -9.9490      1.00000
    188      -9.8741      1.00000
    189      -9.8198      1.00000
    190      -9.7378      1.00000
    191      -9.6978      1.00000
    192      -9.6447      1.00000
    193      -9.5704      1.00000
    194      -9.5121      1.00000
    195      -9.4556      1.00000
    196      -9.4147      1.00000
    197      -9.2877      1.00000
    198      -9.2673      1.00000
    199      -9.1695      1.00000
    200      -9.1546      1.00000
    201      -9.0606      1.00000
    202      -9.0270      1.00000
    203      -8.9872      1.00000
    204      -8.9609      1.00000
    205      -8.8398      1.00000
    206      -8.7854      1.00000
    207      -8.7100      1.00000
    208      -8.6664      1.00000
    209      -8.6210      1.00000
    210      -8.6009      1.00000
    211      -8.5925      1.00000
    212      -8.5477      1.00000
    213      -8.5263      1.00000
    214      -8.4997      1.00000
    215      -8.4235      1.00000
    216      -8.3166      1.00000
    217      -8.2469      1.00000
    218      -8.1800      1.00000
    219      -8.0152      1.00000
    220      -7.7889      1.00000
    221      -7.7433      1.00000
    222      -7.7101      1.00000
    223      -7.5722      1.00000
    224      -7.4836      1.00000
    225      -7.3926      1.00000
    226      -7.3008      1.00000
    227      -7.2567      1.00000
    228      -7.1802      1.00000
    229      -7.1555      1.00000
    230      -7.0351      1.00000
    231      -6.9234      1.00000
    232      -6.8749      1.00000
    233      -6.8610      1.00000
    234      -6.7581      1.00000
    235      -6.7467      1.00000
    236      -6.6626      1.00000
    237      -6.5722      1.00000
    238      -6.5696      1.00000
    239      -6.5451      1.00000
    240      -6.5303      1.00000
    241      -6.5039      1.00000
    242      -6.4421      1.00000
    243      -6.4150      1.00000
    244      -6.3949      1.00000
    245      -6.3808      1.00000
    246      -6.3566      1.00000
    247      -6.3369      1.00000
    248      -6.2986      1.00000
    249      -6.2739      1.00000
    250      -6.2564      1.00000
    251      -6.2526      1.00000
    252      -6.2144      1.00000
    253      -6.1918      1.00000
    254      -6.1508      1.00000
    255      -6.1400      1.00000
    256      -6.1028      1.00000
    257      -6.0699      1.00000
    258      -6.0148      1.00000
    259      -5.9918      1.00000
    260      -5.9577      1.00000
    261      -5.9437      1.00000
    262      -5.8852      1.00000
    263      -5.8160      1.00000
    264      -5.7428      1.00000
    265      -5.7248      1.00000
    266      -5.7105      1.00000
    267      -5.6844      1.00000
    268      -5.6766      1.00000
    269      -5.6527      1.00000
    270      -5.6073      1.00000
    271      -5.5341      1.00000
    272      -5.5111      1.00000
    273      -5.4752      1.00000
    274      -5.4441      1.00000
    275      -5.3367      1.00000
    276      -5.2951      1.00000
    277      -5.2615      1.00000
    278      -5.2326      1.00000
    279      -5.1877      1.00000
    280      -5.1610      1.00000
    281      -5.1444      1.00000
    282      -5.1265      1.00000
    283      -5.0795      1.00000
    284      -5.0703      1.00000
    285      -5.0523      1.00000
    286      -5.0232      1.00000
    287      -5.0070      1.00000
    288      -4.9532      1.00000
    289      -4.9456      1.00000
    290      -4.9345      1.00000
    291      -4.8869      1.00000
    292      -4.8804      1.00000
    293      -4.8508      1.00000
    294      -4.8207      1.00000
    295      -4.8051      1.00000
    296      -4.7810      1.00000
    297      -4.7629      1.00000
    298      -4.7191      1.00000
    299      -4.6957      1.00000
    300      -4.6500      1.00000
    301      -4.6255      1.00000
    302      -4.6079      1.00000
    303      -4.5706      1.00000
    304      -4.5554      1.00000
    305      -4.5293      1.00000
    306      -4.5192      1.00000
    307      -4.4760      1.00000
    308      -4.4674      1.00000
    309      -4.4487      1.00000
    310      -4.4318      1.00000
    311      -4.4124      1.00000
    312      -4.3975      1.00000
    313      -4.3659      1.00000
    314      -4.3311      1.00000
    315      -4.3136      1.00000
    316      -4.2461      1.00000
    317      -4.2296      1.00000
    318      -4.2272      1.00000
    319      -4.1638      1.00000
    320      -4.1371      1.00000
    321      -4.1242      1.00000
    322      -4.0819      1.00000
    323      -4.0678      1.00000
    324      -4.0599      1.00000
    325      -4.0276      1.00000
    326      -3.9947      1.00000
    327      -3.9771      1.00000
    328      -3.9610      1.00000
    329      -3.9487      1.00000
    330      -3.9233      1.00000
    331      -3.9148      1.00000
    332      -3.8958      1.00000
    333      -3.8699      1.00000
    334      -3.8570      1.00000
    335      -3.8279      1.00000
    336      -3.8046      1.00000
    337      -3.7771      1.00000
    338      -3.7375      1.00000
    339      -3.7289      1.00000
    340      -3.6575      1.00000
    341      -3.6464      1.00000
    342      -3.6329      1.00000
    343      -3.6143      1.00000
    344      -3.6007      1.00000
    345      -3.5718      1.00000
    346      -3.5397      1.00000
    347      -3.5120      1.00000
    348      -3.4934      1.00000
    349      -3.4568      1.00000
    350      -3.4391      1.00000
    351      -3.4120      1.00000
    352      -3.3921      1.00000
    353      -3.3280      1.00000
    354      -3.2961      1.00000
    355      -3.2859      1.00000
    356      -3.2496      1.00000
    357      -3.2229      1.00000
    358      -3.2128      1.00000
    359      -3.1483      1.00000
    360      -3.1304      1.00000
    361      -3.1184      1.00000
    362      -3.0877      1.00000
    363      -3.0412      1.00000
    364      -3.0323      1.00000
    365      -3.0191      1.00000
    366      -2.9772      1.00000
    367      -2.9544      1.00000
    368      -2.9397      1.00000
    369      -2.8764      1.00000
    370      -2.8279      1.00000
    371      -2.8053      1.00000
    372      -2.7369      1.00000
    373      -2.5535      1.00000
    374      -2.4730      1.00000
    375      -2.2834      1.00000
    376      -2.2186      1.00000
    377      -2.1509      1.00000
    378      -2.0538      1.00000
    379      -2.0215      1.00000
    380      -1.9580      1.00000
    381       0.6547      1.00000
    382       0.6781      1.00000
    383       0.7014      1.00000
    384       0.7281      1.00000
    385       0.7419      1.00000
    386       1.5041      1.00000
    387       3.6240      0.00000
    388       4.3383      0.00000
    389       4.4509      0.00000
    390       4.7387      0.00000
    391       4.9090      0.00000
    392       5.0095      0.00000
    393       5.0410      0.00000
    394       5.0921      0.00000
    395       5.4170      0.00000
    396       5.4617      0.00000
    397       5.4768      0.00000
    398       5.5591      0.00000
    399       5.7435      0.00000
    400       5.7722      0.00000
    401       5.8953      0.00000
    402       5.9081      0.00000
    403       5.9613      0.00000
    404       6.0111      0.00000
    405       6.0412      0.00000
    406       6.0751      0.00000
    407       6.2087      0.00000
    408       6.2375      0.00000
    409       6.4101      0.00000
    410       6.4289      0.00000
    411       6.4972      0.00000
    412       6.5687      0.00000
    413       6.6017      0.00000
    414       6.6648      0.00000
    415       6.7244      0.00000
    416       6.7793      0.00000
    417       6.8175      0.00000
    418       6.8578      0.00000
    419       6.8620      0.00000
    420       6.8966      0.00000
    421       6.9126      0.00000
    422       6.9709      0.00000
    423       6.9854      0.00000
    424       7.0166      0.00000
    425       7.0386      0.00000
    426       7.0826      0.00000
    427       7.1169      0.00000
    428       7.1351      0.00000
    429       7.1664      0.00000
    430       7.1912      0.00000
    431       7.2051      0.00000
    432       7.2307      0.00000
    433       7.2766      0.00000
    434       7.2915      0.00000
    435       7.3204      0.00000
    436       7.3409      0.00000
    437       7.3548      0.00000
    438       7.3853      0.00000
    439       7.4370      0.00000
    440       7.4630      0.00000
    441       7.4658      0.00000
    442       7.4951      0.00000
    443       7.5156      0.00000
    444       7.5532      0.00000
    445       7.5868      0.00000
    446       7.6084      0.00000
    447       7.6322      0.00000
    448       7.6426      0.00000
    449       7.7085      0.00000
    450       7.7246      0.00000
    451       7.7720      0.00000
    452       7.7731      0.00000
    453       7.8117      0.00000
    454       7.8270      0.00000
    455       7.8580      0.00000
    456       7.8871      0.00000
    457       7.9262      0.00000
    458       7.9412      0.00000
    459       7.9877      0.00000
    460       7.9892      0.00000
    461       8.0239      0.00000
    462       8.0376      0.00000
    463       8.0559      0.00000
    464       8.0886      0.00000
    465       8.0932      0.00000
    466       8.1650      0.00000
    467       8.1953      0.00000
    468       8.2143      0.00000
    469       8.2448      0.00000
    470       8.2768      0.00000
    471       8.2941      0.00000
    472       8.3216      0.00000
    473       8.3452      0.00000
    474       8.3789      0.00000
    475       8.3993      0.00000
    476       8.4326      0.00000
    477       8.4775      0.00000
    478       8.5045      0.00000
    479       8.5278      0.00000
    480       8.5839      0.00000
    481       8.6036      0.00000
    482       8.6314      0.00000
    483       8.6505      0.00000
    484       8.6806      0.00000
    485       8.7256      0.00000
    486       8.7379      0.00000
    487       8.7643      0.00000
    488       8.8314      0.00000
    489       8.8362      0.00000
    490       8.9057      0.00000
    491       8.9182      0.00000
    492       8.9719      0.00000
    493       8.9921      0.00000
    494       9.0094      0.00000
    495       9.0416      0.00000
    496       9.0800      0.00000
    497       9.0913      0.00000
    498       9.1159      0.00000
    499       9.1443      0.00000
    500       9.1726      0.00000
    501       9.1937      0.00000
    502       9.2584      0.00000
    503       9.2734      0.00000
    504       9.3082      0.00000
    505       9.3612      0.00000
    506       9.3728      0.00000
    507       9.3823      0.00000
    508       9.4599      0.00000
    509       9.4646      0.00000
    510       9.5205      0.00000
    511       9.5455      0.00000
    512       9.5885      0.00000
    513       9.6454      0.00000
    514       9.6652      0.00000
    515       9.6702      0.00000
    516       9.7198      0.00000
    517       9.7935      0.00000
    518       9.8043      0.00000
    519       9.8761      0.00000
    520       9.8929      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
-79.972  15.777 -16.166  -0.005   0.016   0.027  -0.004   0.015
 15.777   3.760  -6.488   0.001  -0.002  -0.004   0.000  -0.002
-16.166  -6.488  15.920   0.004   0.016  -0.019   0.002   0.012
 -0.005   0.001   0.004 -72.339   0.003   0.007 -63.094   0.004
  0.016  -0.002   0.016   0.003 -72.329   0.010   0.004 -63.080
  0.027  -0.004  -0.019   0.007   0.010 -72.335   0.004   0.000
 -0.004   0.000   0.002 -63.094   0.004   0.004 -55.079   0.005
  0.015  -0.002   0.012   0.004 -63.080   0.000   0.005 -55.062
  0.023  -0.002  -0.012   0.004   0.000 -63.080   0.001  -0.005
 -0.000   0.002  -0.007   9.146  -0.018   0.027   5.511  -0.020
  0.011   0.000  -0.005  -0.018   9.090   0.080  -0.020   5.448
  0.007  -0.006   0.027   0.027   0.080   9.040   0.029   0.087
  0.006  -0.014   0.015   0.039  -0.003  -0.003   0.036  -0.003
  0.004   0.010  -0.012   0.002  -0.004  -0.003   0.001  -0.003
  0.005   0.001  -0.004   0.006   0.002  -0.024   0.006   0.001
  0.005  -0.042   0.047  -0.003   0.028   0.015  -0.003   0.026
  0.005   0.028  -0.033   0.011   0.006   0.030   0.011   0.006
 -0.025   0.006   0.027  -0.023   0.001   0.003  -0.020   0.001
  0.012  -0.004  -0.019  -0.004   0.003   0.001  -0.003   0.002
 -0.002  -0.001  -0.000  -0.003  -0.004   0.015  -0.002  -0.004
 -0.065   0.019   0.081   0.001  -0.019  -0.010   0.001  -0.016
  0.038  -0.012  -0.054  -0.005  -0.003  -0.021  -0.004  -0.002
  0.042   0.017  -0.009  -0.011  -0.001   0.003  -0.014  -0.001
 -0.027  -0.013   0.007   0.013   0.002  -0.001   0.013   0.002
 -0.002  -0.001   0.001  -0.002   0.014   0.005  -0.003   0.014
  0.121   0.052  -0.029  -0.001  -0.013   0.017  -0.001  -0.015
 -0.079  -0.037   0.019  -0.003   0.002  -0.011  -0.005   0.001
  0.002   0.001  -0.002   0.015   0.004  -0.011   0.012   0.003
 -0.001  -0.001  -0.001  -0.017  -0.010   0.011  -0.013  -0.007
  0.001   0.000  -0.002   0.005   0.007  -0.000   0.004   0.006
 -0.002  -0.001  -0.001  -0.005  -0.003   0.019  -0.004  -0.002
 -0.002  -0.001  -0.000  -0.000  -0.025   0.004  -0.000  -0.019
  0.003   0.002   0.001  -0.001   0.022  -0.029  -0.001   0.017
 -0.002  -0.001   0.001   0.004  -0.005   0.022   0.003  -0.004
 -0.005  -0.002  -0.002  -0.020  -0.012   0.019  -0.026  -0.011
  0.003  -0.000   0.001   0.018   0.017  -0.025   0.025   0.019
 -0.003  -0.001  -0.001  -0.009  -0.013   0.004  -0.011  -0.014
  0.004  -0.000   0.002   0.009   0.009  -0.031   0.010   0.009
  0.004   0.000   0.001   0.004   0.035  -0.017   0.003   0.043
 -0.007  -0.000  -0.002  -0.003  -0.043   0.053  -0.001  -0.047
  0.004   0.001   0.001   0.001   0.015  -0.040  -0.002   0.014
 pseudopotential strength for first ion, spin component:           2
-80.012  15.798 -16.152  -0.007   0.010   0.040  -0.006   0.008
 15.798   3.735  -6.568   0.002   0.002  -0.011   0.002   0.002
-16.152  -6.568  15.472  -0.003  -0.003   0.017  -0.002   0.000
 -0.007   0.002  -0.003 -72.412   0.015  -0.003 -63.146   0.012
  0.010   0.002  -0.003   0.015 -72.356  -0.018   0.012 -63.099
  0.040  -0.011   0.017  -0.003  -0.018 -72.344  -0.003  -0.015
 -0.006   0.002  -0.002 -63.146   0.012  -0.003 -55.120   0.010
  0.008   0.002   0.000   0.012 -63.099  -0.015   0.010 -55.080
  0.036  -0.011   0.007  -0.003  -0.015 -63.089  -0.002  -0.012
 -0.008  -0.001   0.004   9.098   0.007  -0.002   5.451   0.005
 -0.011  -0.009   0.028   0.007   9.131  -0.010   0.005   5.476
  0.048   0.009  -0.044  -0.002  -0.010   9.133  -0.001  -0.004
 -0.004   0.001  -0.013   0.040  -0.001  -0.006   0.035  -0.001
  0.016  -0.003   0.011   0.003  -0.006  -0.001   0.003  -0.004
  0.014  -0.004   0.006   0.005   0.004  -0.023   0.004   0.004
 -0.021   0.004  -0.038  -0.001   0.037   0.005  -0.001   0.030
  0.038  -0.007   0.031   0.008   0.001   0.037   0.008   0.002
 -0.002  -0.003   0.019  -0.030  -0.002   0.010  -0.029  -0.001
 -0.011   0.004  -0.013  -0.001   0.007  -0.002   0.000   0.006
 -0.014   0.003   0.002  -0.002  -0.003   0.016  -0.002  -0.001
  0.003  -0.012   0.052  -0.002  -0.038   0.010  -0.001  -0.034
 -0.023   0.011  -0.038  -0.002   0.006  -0.037  -0.003   0.004
  0.005   0.008  -0.005   0.024   0.005  -0.012   0.020   0.005
  0.007  -0.006   0.005  -0.004  -0.009   0.005  -0.004  -0.008
  0.014   0.000   0.002  -0.000  -0.002  -0.012  -0.000  -0.003
  0.008   0.025  -0.015   0.005   0.042  -0.026   0.005   0.038
  0.012  -0.018   0.014  -0.004  -0.011   0.038  -0.004  -0.011
  0.003   0.000  -0.009   0.004  -0.001   0.001   0.003  -0.001
 -0.003  -0.000   0.008  -0.003   0.001  -0.000  -0.002   0.001
  0.001   0.000  -0.004   0.001   0.001   0.001   0.001   0.000
 -0.003  -0.000   0.010  -0.001   0.001   0.001  -0.001   0.001
 -0.003  -0.000   0.009   0.001  -0.002  -0.002   0.001  -0.000
  0.006   0.000  -0.017  -0.002   0.001   0.001  -0.002  -0.000
 -0.003  -0.000   0.009   0.002   0.002   0.001   0.001   0.001
 -0.005  -0.005   0.001  -0.021   0.007  -0.006  -0.020   0.006
  0.004   0.004  -0.000   0.013  -0.006   0.003   0.013  -0.005
 -0.003  -0.002   0.001  -0.009  -0.005  -0.004  -0.008  -0.005
  0.004   0.005  -0.000   0.004  -0.013   0.000   0.004  -0.010
  0.005   0.005  -0.001  -0.004   0.007   0.011  -0.004   0.008
 -0.008  -0.009   0.001   0.013  -0.001  -0.009   0.011  -0.002
  0.005   0.005  -0.000  -0.007  -0.009  -0.007  -0.007  -0.007
 total augmentation occupancy for first ion, spin component:           1
  2.002   0.007   0.005  -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
  0.007   1.064  -0.001   0.010   0.053  -0.137  -0.011  -0.056   0.146   0.001   0.002  -0.005   0.060  -0.049  -0.003   0.190
  0.005  -0.001   0.000  -0.000  -0.001   0.002   0.000   0.001  -0.001  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.010  -0.000   2.008   0.044  -0.073  -0.028  -0.046   0.078   0.002   0.001  -0.002   0.040  -0.003   0.021  -0.022
 -0.000   0.053  -0.001   0.044   2.131  -0.195  -0.046  -0.159   0.207   0.001   0.005  -0.005  -0.021   0.017  -0.007  -0.042
  0.000  -0.137   0.002  -0.073  -0.195   2.304   0.078   0.207  -0.344  -0.002  -0.005   0.010   0.034  -0.019  -0.025   0.099
  0.000  -0.011   0.000  -0.028  -0.046   0.078   0.056   0.049  -0.083  -0.001  -0.001   0.002  -0.044   0.004  -0.023   0.024
  0.000  -0.056   0.001  -0.046  -0.159   0.207   0.049   0.195  -0.220  -0.001  -0.005   0.006   0.023  -0.018   0.007   0.045
 -0.001   0.146  -0.001   0.078   0.207  -0.344  -0.083  -0.220   0.392   0.002   0.006  -0.010  -0.037   0.021   0.028  -0.108
 -0.000   0.001  -0.000   0.002   0.001  -0.002  -0.001  -0.001   0.002   0.000   0.000  -0.000   0.002  -0.001   0.001  -0.001
 -0.000   0.002  -0.000   0.001   0.005  -0.005  -0.001  -0.005   0.006   0.000   0.000  -0.000  -0.001   0.000  -0.001  -0.001
  0.000  -0.005   0.000  -0.002  -0.005   0.010   0.002   0.006  -0.010  -0.000  -0.000   0.000   0.001  -0.001  -0.001   0.003
  0.000   0.060  -0.000   0.040  -0.021   0.034  -0.044   0.023  -0.037   0.002  -0.001   0.001   1.995   0.004  -0.001  -0.015
 -0.000  -0.049   0.000  -0.003   0.017  -0.019   0.004  -0.018   0.021  -0.001   0.000  -0.001   0.004   2.001   0.004   0.010
  0.000  -0.003   0.000   0.021  -0.007  -0.025  -0.023   0.007   0.028   0.001  -0.001  -0.001  -0.001   0.004   2.003   0.000
  0.000   0.190  -0.000  -0.022  -0.042   0.099   0.024   0.045  -0.108  -0.001  -0.001   0.003  -0.015   0.010   0.000   1.962
 -0.000  -0.136   0.000   0.047   0.042  -0.033  -0.051  -0.045   0.036   0.002   0.001  -0.001   0.007  -0.009  -0.005   0.031
  0.000  -0.004  -0.000   0.004   0.005  -0.009  -0.005  -0.005   0.010   0.000   0.000  -0.000  -0.007   0.000   0.001   0.000
 -0.000   0.001   0.000  -0.002  -0.005   0.005   0.002   0.005  -0.005  -0.000  -0.000   0.000   0.000  -0.008  -0.002   0.000
  0.000  -0.002   0.000   0.000  -0.001  -0.001  -0.000   0.001   0.002   0.000  -0.000  -0.000   0.001  -0.002  -0.008   0.001
  0.001  -0.009  -0.000   0.005   0.018  -0.024  -0.005  -0.020   0.025   0.000   0.000  -0.001   0.000   0.000   0.001  -0.009
 -0.000   0.005   0.000  -0.003  -0.010   0.017   0.003   0.011  -0.019  -0.000  -0.000   0.000   0.001   0.001   0.002   0.000
  0.000  -0.000  -0.000   0.001   0.001  -0.001  -0.001  -0.001   0.001   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000   0.000  -0.001  -0.001   0.001   0.000   0.001  -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  -0.001   0.000
  0.000  -0.001  -0.000   0.001   0.003  -0.003  -0.001  -0.003   0.004   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.001
 -0.000   0.001   0.000  -0.000  -0.001   0.003   0.000   0.001  -0.003  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000
 -0.001  -0.001   0.000  -0.004  -0.003   0.006   0.002   0.003  -0.005  -0.000  -0.000   0.000  -0.005  -0.001   0.001   0.000
  0.000  -0.000  -0.000   0.005   0.005  -0.006  -0.002  -0.004   0.005   0.000   0.000  -0.000   0.000  -0.004   0.000  -0.001
 -0.000  -0.001   0.000  -0.001  -0.002   0.000   0.000   0.001  -0.001  -0.000  -0.000   0.000   0.003   0.002   0.001   0.000
  0.001  -0.000  -0.000   0.002   0.005  -0.009  -0.001  -0.004   0.006   0.000   0.000  -0.000  -0.001  -0.001   0.000   0.003
  0.001   0.000  -0.000   0.001   0.008  -0.004  -0.001  -0.005   0.004   0.000   0.000  -0.000  -0.001   0.001  -0.004  -0.000
 -0.001   0.000   0.000  -0.002  -0.009   0.014   0.002   0.007  -0.010  -0.000  -0.000   0.000  -0.000  -0.001   0.000  -0.003
  0.001   0.000  -0.000  -0.001   0.003  -0.007  -0.000  -0.003   0.005   0.000   0.000  -0.000  -0.002  -0.001  -0.002  -0.001
 -0.000   0.000   0.000  -0.001  -0.000   0.001   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   0.001   0.001  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.001   0.000  -0.000
 -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.000   0.000   0.001  -0.001  -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   0.002  -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  -0.001   0.002   0.000   0.000  -0.001  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.001
  0.000  -0.000  -0.000  -0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -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   0.001
 -0.000  -0.783   0.001  -0.054  -0.152   0.306   0.059   0.166  -0.334  -0.002  -0.005   0.009   0.060  -0.049  -0.016   0.189
  0.000   0.001  -0.000   0.000   0.000  -0.001  -0.000  -0.000   0.001   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.001
 -0.000  -0.054   0.000  -0.008  -0.010   0.020   0.007   0.013  -0.023  -0.000  -0.000   0.000   0.049  -0.024   0.002   0.008
 -0.000  -0.152   0.000  -0.010  -0.034   0.055   0.013   0.041  -0.066  -0.000  -0.001   0.001   0.009  -0.016  -0.021   0.080
  0.000   0.306  -0.001   0.020   0.055  -0.109  -0.023  -0.066   0.125   0.000   0.001  -0.003  -0.024   0.011  -0.018  -0.066
  0.000   0.059  -0.000   0.007   0.013  -0.023  -0.005  -0.015   0.027   0.000   0.000  -0.001  -0.054   0.026  -0.002  -0.009
  0.000   0.166  -0.000   0.013   0.041  -0.066  -0.015  -0.048   0.078   0.000   0.001  -0.002  -0.010   0.018   0.023  -0.087
 -0.000  -0.334   0.001  -0.023  -0.066   0.125   0.027   0.078  -0.143  -0.001  -0.002   0.004   0.026  -0.012   0.020   0.072
 -0.000  -0.002   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.001  -0.000  -0.000   0.000   0.002  -0.001   0.000   0.000
 -0.000  -0.005   0.000  -0.000  -0.001   0.001   0.000   0.001  -0.002  -0.000  -0.000   0.000   0.000  -0.001  -0.001   0.003
  0.000   0.009  -0.000   0.000   0.001  -0.003  -0.001  -0.002   0.004   0.000   0.000  -0.000  -0.001   0.000  -0.001  -0.003
  0.000   0.060  -0.000   0.049   0.009  -0.024  -0.054  -0.010   0.026   0.002   0.000  -0.001   0.002   0.003   0.001  -0.012
 -0.000  -0.049   0.000  -0.024  -0.016   0.011   0.026   0.018  -0.012  -0.001  -0.001   0.000   0.003   0.002  -0.001   0.010
 -0.000  -0.016   0.000   0.002  -0.021  -0.018  -0.002   0.023   0.020   0.000  -0.001  -0.001   0.001  -0.001   0.005   0.003
  0.001   0.189  -0.001   0.008   0.080  -0.066  -0.009  -0.087   0.072   0.000   0.003  -0.003  -0.012   0.010   0.003  -0.031
 -0.000  -0.137   0.001  -0.003  -0.023   0.073   0.003   0.025  -0.079  -0.000  -0.001   0.003   0.009  -0.007  -0.002   0.028
  0.000  -0.004   0.000  -0.001  -0.001   0.001   0.001   0.001  -0.001  -0.000  -0.000   0.000  -0.009   0.002  -0.001   0.001
 -0.000   0.003  -0.000   0.001   0.001  -0.001  -0.000  -0.001   0.001   0.000   0.000  -0.000   0.002  -0.007  -0.000  -0.001
 -0.000   0.002  -0.000   0.000   0.001  -0.000  -0.000  -0.001   0.001   0.000   0.000  -0.000  -0.001  -0.000  -0.009   0.001
  0.001  -0.012   0.000  -0.001  -0.003   0.004   0.001   0.002  -0.004  -0.000  -0.000   0.000   0.001  -0.000   0.001  -0.006
 -0.000   0.008  -0.000   0.000   0.001  -0.003  -0.000  -0.001   0.003   0.000   0.000  -0.000  -0.001   0.002   0.002  -0.001
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.001   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  -0.001  -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
 -0.001  -0.001   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   0.001
  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  -0.001
  0.000   0.002  -0.000  -0.003   0.001   0.000  -0.000  -0.001   0.001  -0.000   0.000  -0.000  -0.004   0.000  -0.000  -0.001
 -0.000  -0.002   0.000   0.003   0.000   0.000   0.000   0.001  -0.001  -0.000  -0.000   0.000   0.002  -0.004  -0.000   0.001
  0.000   0.001  -0.000  -0.001  -0.001  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.001   0.002   0.001  -0.000
 -0.001  -0.003   0.000   0.000  -0.001  -0.001   0.000   0.001  -0.001  -0.000  -0.000   0.000   0.000  -0.001   0.002   0.003
 -0.000  -0.003   0.000  -0.001   0.003   0.002   0.000   0.001  -0.001  -0.000  -0.000   0.000   0.000  -0.000  -0.004   0.003
  0.001   0.004  -0.000   0.001  -0.001   0.001  -0.000  -0.001   0.002   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.005
 -0.000  -0.002   0.000  -0.002  -0.001  -0.002   0.000   0.001  -0.001  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.001
  0.000   0.000  -0.000  -0.001   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.001   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   0.001   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


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


    FORLOC:  cpu time      0.0051: real time      0.0051
    FORNL :  cpu time      0.2428: real time      0.2434
    STRESS:  cpu time      2.7698: real time      2.7767
    FORCOR:  cpu time      0.4489: real time      0.4499
    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  1030.67973  1030.67973  1030.67973
  Ewald    -849.61062   -49.41810 -7402.63092 -1116.87909 -1702.74146 -3167.75166
  Hartree 22048.47170 22872.98625 16563.76088 -1036.86953 -1605.18693 -2929.92313
  E(xc)   -4579.25483 -4579.79334 -4579.57363     0.52174     0.06192     0.25682
  Local  -36626.86340-38245.15722-24576.74221  2142.18121  3308.54233  6093.78660
  n-local   430.29315   435.12903   420.37081    -3.94937    -0.50236    -2.52911
  augment  3756.92453  3755.69091  3755.03003     2.69277    -0.18265     1.18837
  Kinetic 14789.29145 14779.58260 14788.83772    12.22169     0.02244     4.88578
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.06829    -0.30015    -0.26759    -0.08058     0.01328    -0.08632
  in kB      -0.04926    -0.21653    -0.19304    -0.05813     0.00958    -0.06227
  external pressure =       -0.15 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2220.90
      direct lattice vectors                 reciprocal lattice vectors
    13.884329425  0.035995940  0.095952127     0.071921348  0.041414636 -0.000734257
    -6.912260399 12.003808070 -0.007824707    -0.000213417  0.083183792 -0.000324444
     0.105807249  0.052171529 13.306595339    -0.000518741 -0.000249721  0.075155807

  length of vectors
    13.884707634 13.851744050 13.307118267     0.082996335  0.083184698  0.075158012


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.105E+04 0.254E+03 -.237E+03   0.106E+04 -.255E+03 0.234E+03   -.711E+01 0.106E+01 0.235E+01
   -.328E+01 -.121E+03 -.342E+03   0.138E+02 0.122E+03 0.342E+03   -.106E+02 -.819E+00 0.788E+00
   -.123E+03 -.318E+03 -.173E+03   0.128E+03 0.325E+03 0.175E+03   -.465E+01 -.775E+01 -.226E+01
   0.553E+01 -.147E+03 -.377E+03   -.126E+02 0.141E+03 0.378E+03   0.712E+01 0.614E+01 -.932E+00
   -.333E+03 0.145E+02 -.256E+03   0.322E+03 -.146E+02 0.253E+03   0.112E+02 0.901E-01 0.279E+01
   0.244E+03 0.696E+01 0.307E+03   -.253E+03 -.651E+01 -.310E+03   0.938E+01 -.434E+00 0.238E+01
   0.209E+03 -.974E+02 0.321E+03   -.218E+03 0.979E+02 -.322E+03   0.857E+01 -.519E+00 0.806E+00
   0.281E+03 0.164E+03 0.410E+03   -.276E+03 -.154E+03 -.407E+03   -.559E+01 -.974E+01 -.335E+01
   0.455E+02 0.251E+03 0.303E+03   -.415E+02 -.241E+03 -.302E+03   -.401E+01 -.987E+01 -.100E+01
   -.118E+03 -.196E+03 -.186E+03   0.112E+03 0.205E+03 0.188E+03   0.569E+01 -.882E+01 -.184E+01
   0.309E+03 0.549E+02 -.242E+03   -.306E+03 -.555E+02 0.245E+03   -.324E+01 0.640E+00 -.315E+01
   -.106E+03 -.345E+03 0.227E+03   0.109E+03 0.342E+03 -.232E+03   -.389E+01 0.385E+01 0.453E+01
   0.242E+03 0.142E+02 -.109E+03   -.241E+03 -.200E+02 0.111E+03   -.105E+01 0.581E+01 -.226E+01
   0.796E+02 -.180E+03 0.165E+03   -.913E+02 0.181E+03 -.169E+03   0.117E+02 -.887E+00 0.395E+01
   -.160E+03 -.243E+03 0.241E+03   0.170E+03 0.239E+03 -.248E+03   -.954E+01 0.420E+01 0.642E+01
   0.172E+03 -.109E+03 0.263E+03   -.182E+03 0.114E+03 -.269E+03   0.974E+01 -.450E+01 0.520E+01
   0.173E+03 -.396E+02 0.279E+03   -.173E+03 0.442E+02 -.280E+03   -.108E+00 -.458E+01 0.178E+01
   0.176E+03 -.731E+02 -.131E+03   -.180E+03 0.679E+02 0.135E+03   0.412E+01 0.518E+01 -.395E+01
   -.126E+03 0.223E+03 -.201E+03   0.125E+03 -.220E+03 0.201E+03   0.720E+00 -.361E+01 0.361E+00
   -.150E+02 -.194E+03 -.279E+03   0.170E+02 0.204E+03 0.284E+03   -.199E+01 -.100E+02 -.556E+01
   0.108E+03 0.197E+03 0.148E+03   -.107E+03 -.197E+03 -.149E+03   -.129E+01 0.624E+00 0.272E+00
   -.433E+02 0.895E+02 -.380E+02   0.415E+02 -.879E+02 0.374E+02   0.177E+01 -.160E+01 0.526E+00
   -.217E+02 -.225E+03 -.206E+03   0.219E+02 0.236E+03 0.211E+03   -.864E-01 -.108E+02 -.547E+01
   0.164E+02 0.122E+03 0.105E+03   -.173E+02 -.116E+03 -.102E+03   0.863E+00 -.654E+01 -.339E+01
   -.101E+03 0.795E+01 -.929E+02   0.993E+02 -.463E+01 0.897E+02   0.190E+01 -.346E+01 0.332E+01
   -.850E+01 -.274E+02 0.355E+02   0.717E+01 0.286E+02 -.341E+02   0.140E+01 -.125E+01 -.155E+01
   -.332E+01 0.136E+03 0.958E+02   0.790E-01 -.134E+03 -.945E+02   0.345E+01 -.142E+01 -.147E+01
   -.360E+02 0.768E+02 0.809E+02   0.377E+02 -.713E+02 -.783E+02   -.189E+01 -.572E+01 -.271E+01
   -.978E+02 -.576E+01 -.118E+03   0.928E+02 0.883E+01 0.115E+03   0.527E+01 -.323E+01 0.326E+01
   -.122E+03 0.544E+02 -.830E+02   0.116E+03 -.504E+02 0.792E+02   0.563E+01 -.415E+01 0.402E+01
   0.117E+03 0.143E+01 0.785E+02   -.117E+03 -.178E+01 -.781E+02   0.120E-01 0.291E+00 -.668E+00
   -.151E+03 -.229E+02 0.685E+02   0.151E+03 0.196E+02 -.662E+02   -.798E-01 0.334E+01 -.249E+01
   0.112E+03 0.105E+03 -.103E+03   -.112E+03 -.107E+03 0.100E+03   0.528E+00 0.209E+01 0.237E+01
   0.539E+02 -.639E+02 -.112E+03   -.545E+02 0.649E+02 0.112E+03   0.513E+00 -.962E+00 -.284E+00
   0.361E+02 0.824E+02 -.717E+02   -.325E+02 -.817E+02 0.706E+02   -.381E+01 -.770E+00 0.123E+01
   -.138E+03 -.629E+02 0.100E+03   0.138E+03 0.572E+02 -.976E+02   -.946E-01 0.601E+01 -.286E+01
   0.106E+03 0.111E+03 0.175E+02   -.103E+03 -.112E+03 -.192E+02   -.294E+01 0.174E+01 0.179E+01
   -.120E+03 0.120E+03 -.310E+03   0.137E+03 -.103E+03 0.337E+03   -.166E+02 -.169E+02 -.266E+02
   0.119E+02 0.218E+03 -.383E+03   -.369E+01 -.213E+03 0.414E+03   -.830E+01 -.488E+01 -.308E+02
   0.162E+03 -.218E+03 -.344E+03   -.172E+03 0.232E+03 0.358E+03   0.107E+02 -.137E+02 -.131E+02
   -.116E+03 0.698E+01 0.326E+03   0.113E+03 0.203E+02 -.351E+03   0.341E+01 -.274E+02 0.243E+02
   0.218E+03 -.253E+03 0.379E+03   -.226E+03 0.273E+03 -.394E+03   0.870E+01 -.198E+02 0.147E+02
   0.593E+02 -.242E+03 -.266E+03   -.721E+02 0.259E+03 0.278E+03   0.128E+02 -.170E+02 -.117E+02
   -.164E+03 -.203E+02 0.284E+03   0.160E+03 0.468E+02 -.307E+03   0.356E+01 -.265E+02 0.236E+02
   -.866E+02 -.187E+03 -.210E+03   0.631E+02 0.203E+03 0.224E+03   0.235E+02 -.160E+02 -.134E+02
   0.152E+03 -.109E+03 0.159E+03   -.177E+03 0.994E+02 -.167E+03   0.250E+02 0.925E+01 0.825E+01
   0.125E+03 -.195E+03 0.336E+03   -.133E+03 0.213E+03 -.349E+03   0.733E+01 -.183E+02 0.134E+02
   -.360E+02 0.129E+03 -.224E+03   0.454E+02 -.119E+03 0.253E+03   -.938E+01 -.103E+02 -.300E+02
   -.138E+03 0.337E+02 0.310E+03   0.138E+03 -.121E+02 -.335E+03   -.476E+00 -.216E+02 0.254E+02
   0.492E+02 0.998E+02 -.322E+03   -.699E+02 -.845E+02 0.347E+03   0.208E+02 -.154E+02 -.247E+02
   -.159E+03 0.116E+03 0.341E+03   0.146E+03 -.118E+03 -.371E+03   0.126E+02 0.248E+01 0.298E+02
   0.244E+02 0.102E+03 -.302E+03   -.438E+02 -.848E+02 0.329E+03   0.195E+02 -.170E+02 -.269E+02
   0.142E+03 0.180E+03 0.292E+03   -.123E+03 -.184E+03 -.319E+03   -.189E+02 0.475E+01 0.269E+02
   0.176E+03 0.425E+02 -.283E+03   -.175E+03 -.645E+02 0.302E+03   -.703E+00 0.221E+02 -.190E+02
   -.186E+03 0.607E+02 0.348E+03   0.173E+03 -.626E+02 -.378E+03   0.135E+02 0.194E+01 0.303E+02
   -.208E+03 -.407E+03 0.759E+02   0.218E+03 0.427E+03 -.810E+02   -.978E+01 -.204E+02 0.509E+01
   0.533E+02 -.324E+03 0.202E+02   -.396E+02 0.343E+03 -.433E+02   -.138E+02 -.189E+02 0.232E+02
   0.374E+03 0.327E+02 -.105E+03   -.402E+03 -.129E+02 0.106E+03   0.275E+02 -.198E+02 -.173E+01
   -.178E+03 0.290E+03 0.330E+02   0.198E+03 -.323E+03 -.369E+02   -.199E+02 0.331E+02 0.391E+01
   -.120E+03 -.504E+03 0.774E+02   0.123E+03 0.528E+03 -.820E+02   -.220E+01 -.248E+02 0.459E+01
   0.449E+03 -.109E+03 -.438E+02   -.471E+03 0.122E+03 0.508E+02   0.227E+02 -.128E+02 -.706E+01
   -.202E+03 0.198E+03 -.150E+02   0.222E+03 -.230E+03 0.118E+02   -.205E+02 0.316E+02 0.323E+01
   0.445E+03 -.162E+03 -.907E+01   -.469E+03 0.173E+03 0.128E+02   0.239E+02 -.110E+02 -.375E+01
   -.186E+03 0.346E+03 -.434E+02   0.185E+03 -.381E+03 0.375E+02   0.743E+00 0.347E+02 0.594E+01
   0.213E+03 -.390E+03 0.226E+02   -.224E+03 0.410E+03 -.233E+02   0.105E+02 -.193E+02 0.662E+00
   -.219E+03 0.358E+02 -.292E+03   0.240E+03 -.429E+02 0.300E+03   -.208E+02 0.707E+01 -.888E+01
   0.272E+03 -.244E+03 -.674E+01   -.270E+03 0.275E+03 0.181E+02   -.173E+01 -.314E+02 -.113E+02
   0.191E+03 -.382E+03 -.412E+02   -.203E+03 0.401E+03 0.423E+02   0.117E+02 -.194E+02 -.112E+01
   -.320E+03 -.900E+02 -.876E+02   0.351E+03 0.979E+02 0.107E+03   -.320E+02 -.794E+01 -.195E+02
   -.414E+03 0.722E+02 -.192E+03   0.443E+03 -.582E+02 0.202E+03   -.288E+02 -.140E+02 -.956E+01
   0.209E+03 0.375E+03 0.279E+03   -.237E+03 -.393E+03 -.289E+03   0.282E+02 0.181E+02 0.945E+01
   0.203E+03 0.305E+03 0.987E+02   -.236E+03 -.317E+03 -.102E+03   0.327E+02 0.119E+02 0.379E+01
   0.804E+02 0.386E+03 0.155E+03   -.106E+03 -.408E+03 -.160E+03   0.252E+02 0.214E+02 0.465E+01
   -.477E+02 -.858E+02 -.363E+03   0.259E+02 0.890E+02 0.389E+03   0.219E+02 -.316E+01 -.267E+02
   -.116E+03 -.959E+02 -.514E+03   0.127E+03 0.994E+02 0.540E+03   -.110E+02 -.356E+01 -.263E+02
   0.208E+03 0.617E+02 -.357E+03   -.207E+03 -.847E+02 0.384E+03   -.113E+01 0.231E+02 -.272E+02
   0.204E+03 0.259E+03 0.319E+03   -.191E+03 -.278E+03 -.339E+03   -.131E+02 0.189E+02 0.195E+02
   -.174E+03 -.157E+03 0.315E+03   0.195E+03 0.146E+03 -.341E+03   -.211E+02 0.114E+02 0.261E+02
   0.218E+03 0.123E+03 -.169E+03   -.219E+03 -.148E+03 0.196E+03   0.128E+01 0.250E+02 -.271E+02
   0.522E+02 0.136E+03 0.267E+03   -.304E+02 -.146E+03 -.285E+03   -.219E+02 0.104E+02 0.186E+02
   0.120E+03 0.107E+02 -.320E+03   -.117E+03 -.323E+02 0.347E+03   -.245E+01 0.216E+02 -.264E+02
   -.573E+02 0.994E+02 0.219E+03   0.519E+02 -.767E+02 -.242E+03   0.533E+01 -.227E+02 0.226E+02
   -.145E+03 -.139E+03 0.345E+03   0.166E+03 0.125E+03 -.373E+03   -.210E+02 0.140E+02 0.282E+02
   -.145E+03 -.107E+03 -.449E+03   0.154E+03 0.105E+03 0.474E+03   -.895E+01 0.199E+01 -.248E+02
   0.152E+03 0.275E+03 0.305E+03   -.141E+03 -.293E+03 -.324E+03   -.109E+02 0.179E+02 0.196E+02
   0.133E+03 0.690E+02 0.510E+03   -.137E+03 -.780E+02 -.536E+03   0.436E+01 0.909E+01 0.257E+02
   -.206E+03 -.138E+03 -.381E+03   0.212E+03 0.119E+03 0.404E+03   -.620E+01 0.190E+02 -.228E+02
   0.126E+03 0.365E+02 0.496E+03   -.131E+03 -.438E+02 -.522E+03   0.494E+01 0.728E+01 0.264E+02
   0.602E+02 -.831E+02 0.352E+03   -.742E+02 0.681E+02 -.379E+03   0.140E+02 0.151E+02 0.279E+02
   -.974E+02 0.132E+03 -.264E+03   0.117E+03 -.117E+03 0.280E+03   -.196E+02 -.152E+02 -.161E+02
   -.328E+03 -.112E+02 -.304E+03   0.338E+03 -.810E+01 0.327E+03   -.103E+02 0.194E+02 -.230E+02
   0.418E+02 -.387E+02 0.493E+02   -.364E+02 0.300E+02 -.256E+02   -.541E+01 0.876E+01 -.237E+02
   0.192E+02 0.135E+02 0.971E+01   -.137E+02 -.223E+02 -.129E+02   -.551E+01 0.881E+01 0.313E+01
   0.199E+03 0.229E+03 0.465E+02   -.211E+03 -.238E+03 -.205E+02   0.114E+02 0.988E+01 -.261E+02
   -.246E+03 -.122E+03 -.681E+02   0.256E+03 0.126E+03 0.414E+02   -.978E+01 -.427E+01 0.267E+02
   0.168E+03 0.208E+03 0.104E+03   -.177E+03 -.212E+03 -.782E+02   0.832E+01 0.419E+01 -.257E+02
   0.142E+03 0.164E+03 0.591E+02   -.154E+03 -.174E+03 -.350E+02   0.121E+02 0.938E+01 -.242E+02
   -.258E+03 -.149E+01 0.167E+02   0.280E+03 0.427E+01 0.331E+01   -.218E+02 -.277E+01 -.200E+02
   -.248E+03 -.560E+02 -.320E+02   0.255E+03 0.604E+02 0.340E+01   -.697E+01 -.447E+01 0.287E+02
   -.342E+01 -.414E+02 0.322E+02   0.881E+01 0.315E+02 -.312E+02   -.541E+01 0.993E+01 -.946E+00
   0.145E+03 0.582E+02 -.643E+02   -.137E+03 -.590E+02 0.378E+02   -.782E+01 0.831E+00 0.265E+02
   -.285E+02 0.171E+03 0.408E+02   0.398E+02 -.183E+03 -.402E+02   -.114E+02 0.122E+02 -.748E+00
   0.190E+03 0.502E+02 -.476E+00   -.188E+03 -.512E+02 -.246E+02   -.274E+01 0.978E+00 0.252E+02
   0.103E+03 0.114E+02 -.552E+02   -.101E+03 -.118E+02 0.304E+02   -.236E+01 0.431E+00 0.249E+02
   -.144E+03 0.265E+03 -.665E+02   0.153E+03 -.288E+03 0.454E+02   -.873E+01 0.231E+02 0.212E+02
   -.230E+03 0.298E+03 0.114E+02   0.241E+03 -.314E+03 -.115E+02   -.114E+02 0.164E+02 0.134E+00
   -.138E+03 -.118E+03 0.321E+02   0.136E+03 0.113E+03 -.531E+01   0.136E+01 0.441E+01 -.268E+02
   -.357E+02 -.134E+03 -.143E+03   0.360E+02 0.139E+03 0.122E+03   -.363E+00 -.560E+01 0.214E+02
   -.127E+03 -.128E+03 0.740E+02   0.127E+03 0.124E+03 -.454E+02   0.945E+00 0.409E+01 -.287E+02
 -----------------------------------------------------------------------------------------------
   -.660E+01 0.213E+02 -.484E+00   -.355E-12 0.142E-11 -.118E-11   0.672E+01 -.213E+02 0.175E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.20219      3.76155      9.72903         0.026856      0.028915      0.176745
     -1.49627     10.50554     10.46626         0.007374     -0.014567      0.031807
      5.39043      6.66050      6.02364         0.041216     -0.030089      0.001556
      1.75308      5.46937     10.33878         0.001256      0.018116      0.057594
      8.55290      1.56859      6.11589        -0.012676     -0.011721      0.005500
     -1.41534     10.72904      7.30222        -0.027349      0.011971      0.025125
      5.38434      6.61119      2.84640         0.035986      0.003275      0.014231
      1.52473      5.53390      7.19777        -0.004923     -0.041137      0.022885
      8.52187      1.40782      3.00735        -0.018774     -0.020073     -0.011977
     -1.45288      2.69000      1.57826         0.018957      0.016565     -0.018982
     -1.40548      5.41874     10.47539         0.005414      0.001031      0.022910
      3.03249      8.24081      7.14990         0.009173      0.006987     -0.047363
      5.41038      1.56161      6.24144         0.017274      0.028459     -0.049471
     10.88500      0.19531     11.78137         0.025230      0.001721      0.041133
     10.01794      4.17491      2.80460        -0.019251     -0.007669     -0.028703
     -2.94409      8.12697      7.14007        -0.019319      0.007858     -0.014691
      4.05820      3.92471      2.75587         0.027161      0.032129      0.003337
      5.29098      9.40013      1.67017        -0.003830     -0.029182     -0.020704
     -3.67690     11.92448      1.52713        -0.011302     -0.009570      0.003005
      1.49920     10.80703     10.65046         0.002977      0.010621      0.006341
      8.52737      9.29955     11.84194        -0.006356     -0.028007      0.002006
      1.72600      2.75270     11.70480         0.002464     -0.016553      0.016832
      8.42293      6.72443      6.23155         0.017389      0.005384     -0.006488
     -1.50499      5.36269      7.26873        -0.057870      0.027272     -0.006931
      8.46754      9.31851      1.63429         0.058897      0.018329     -0.004400
     -3.75873     12.00497     11.69427         0.007420      0.027928     -0.090125
      5.48605      1.21229      3.01310         0.043549     -0.052520     -0.043477
      5.40302      9.44018     11.77124        -0.038779     -0.023482      0.026293
      3.15754      8.16733     10.38936         0.021496     -0.019127     -0.035658
     10.11455      4.13581      6.06224        -0.015431     -0.013468      0.029574
     -1.28948      2.65163     11.66736        -0.040154     -0.070698     -0.155653
      1.58146     10.90704      7.38867         0.009909     -0.024171     -0.010701
     -3.02686      7.96134     10.38465         0.016924      0.051087      0.002941
      1.58518      2.56328      1.63505        -0.108186      0.007076      0.067045
     10.85827      0.11810      1.72967        -0.020815     -0.024752      0.044491
      8.37890      6.72263      2.96339         0.004512      0.000464      0.059092
      3.79662      4.11920      5.98844         0.035370     -0.068033     -0.042561
     11.66695      1.25508      2.32240         0.003183      0.030723      0.000813
     -2.24626      9.14939     11.03987        -0.020889     -0.019024      0.022848
      0.24938      5.80650     10.73332         0.031290     -0.043015      0.022298
     -1.96498      6.66847      6.69708         0.008264     -0.041528     -0.003806
      1.82536      7.02931      6.79467         0.006221      0.020097     -0.033101
      7.08044      2.02368      6.46177        -0.008168     -0.008668      0.010395
      4.92471     10.76670     11.24664        -0.024714      0.050166     -0.004717
      7.02864      9.68071      1.92696        -0.053321      0.019153      0.030608
     -4.81422     10.90768     11.54379        -0.020461     -0.036856      0.001250
      8.85891      2.88879      2.58151         0.005045      0.029849     -0.040068
      4.56107      5.30895      6.58748         0.002092      0.009310      0.015778
      5.04328      2.51922      2.36585        -0.033886      0.059891     -0.000381
      2.27451      9.21157     11.01007        -0.020202      0.029294      0.043503
      0.17742     10.81581      6.75879        -0.002517     -0.022511      0.002026
      9.26179      5.18937      6.70486        -0.002488      0.005036      0.012766
      0.11902      2.59734     11.05742        -0.009162      0.016026     -0.052860
      2.16938      1.19307      2.01603         0.002835     -0.000124     -0.012672
      6.99006      6.67767      2.31513        -0.006962     -0.003179      0.000330
     11.52497      4.07237      2.08282        -0.025391      0.010018     -0.001467
     -2.56246     11.71807     10.76255        -0.017411      0.020342      0.020316
     -1.92572      3.99574     11.31251        -0.045674      0.016256      0.021298
     -2.28655      4.17257      6.55646         0.016400      0.018442      0.009969
      4.50027      7.93206      6.35058         0.006827      0.000235     -0.008803
      4.88711      0.16652      7.07320        -0.003837      0.049850     -0.037900
      4.61121      8.27184     11.02688        -0.003235     -0.008080      0.020580
      4.74509      8.00919      2.46701         0.007316     -0.017521     -0.007931
      4.73541      0.03187      2.40330        -0.024623     -0.013203      0.004645
     -4.52901      7.98956      6.61842         0.006263     -0.001788      0.011462
      2.43242      4.18744     11.02939         0.019143     -0.045961     -0.013847
      2.42991      3.67479      2.23469         0.051474      0.034191      0.019411
      9.30437      0.08649     11.25403        -0.024031     -0.024483     -0.017824
      8.95187      8.16784      2.60663        -0.001661      0.011136     -0.008801
      9.06838      0.30402      7.03376         0.021081     -0.007474      0.004504
      2.29594      4.37368      6.31631        -0.031814     -0.006390      0.000082
     -4.49541      8.14034     10.75515         0.004843      0.001421      0.011175
      9.37202      0.26646      2.18789         0.015901      0.012497     -0.033133
      0.18081      2.66272      2.19656         0.124059     -0.011383     -0.050619
     -0.12878     10.69842     11.20970         0.026004      0.006971      0.022895
     -2.49015      6.68395     10.99601         0.018548     -0.022238      0.022928
     -0.04158      5.08693      6.88297         0.060724      0.007401     -0.045172
      2.46631      9.85663      6.75504        -0.010909      0.025524     -0.017270
      4.25241      2.83405      6.63897         0.010377      0.025354     -0.003726
      6.84959      9.18090     11.41265         0.018516     -0.010417     -0.029192
      4.43689     10.78870      2.26420         0.004754     -0.015930     -0.018626
      2.60097      1.32368     11.23653         0.001431     -0.043045     -0.005200
      9.27612      5.71060      2.31719         0.011109     -0.008342     -0.044799
      6.79835      6.62507      6.73827        -0.039773      0.001589     -0.008641
      6.97895      0.97760      2.65894        -0.040918      0.025469     -0.005146
     -2.09158      9.50317      6.57252         0.037910      0.022566     -0.002461
      2.71265      6.75506     10.78821        -0.002323     -0.014410      0.058152
      4.73753      5.35440      2.13228        -0.003997      0.011384      0.006166
     11.75944      1.56690     11.16126         0.045481      0.052303      0.031332
     -4.47245     10.41102      1.86128        -0.019872     -0.018300     -0.006053
      9.67113      2.72649      6.50879        -0.014079     -0.008565      0.004535
     -1.18602      2.47819     13.16848        -0.025744     -0.008062      0.074638
     -1.33202     10.40906      8.88942         0.030313     -0.035496     -0.057727
     -1.70812      5.17990      8.74687         0.023985      0.020544      0.010447
      3.31285      8.27830      8.90070        -0.011685     -0.002036     -0.008892
      5.29372      1.24535      4.50854         0.015456      0.008873     -0.009652
      5.15259      9.26107     13.25118         0.000106      0.015079     -0.057258
     -3.24374     12.04906     13.12481        -0.007329      0.018142      0.052275
     10.21840      4.24462      4.57822        -0.002150      0.002094     -0.009825
      5.51003      6.40729      4.43271        -0.005455     -0.003757      0.064379
     -2.81991      7.99523      8.89896         0.008719     -0.014113     -0.014918
      1.87199      5.26004      8.73727        -0.080624      0.052385     -0.074471
      3.94700      4.03979      4.49485        -0.002385     -0.000220      0.044111
     10.90298      0.11554      0.22123         0.018750     -0.010036      0.003320
      8.63430      8.80031      0.21493         0.005106      0.000450      0.037505
      8.78017      1.14388      4.58213        -0.012335      0.009201      0.024012
      1.51741     10.77484      8.88015        -0.007181      0.006826      0.004484
      1.59954      2.71642      0.12019        -0.006084     -0.026118     -0.012596
      8.36484      6.62414      4.45172        -0.028023     -0.004183     -0.060238
 -----------------------------------------------------------------------------------
    total drift:                                0.121556     -0.004003     -0.309333


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1006.20712302 eV

  energy  without entropy=    -1006.20712302  energy(sigma->0) =    -1006.20712302
 
 d Force = 0.3520075E-02[ 0.238E-02, 0.466E-02]  d Energy = 0.4271448E-02-0.751E-03
 d Force = 0.1123476E+02[ 0.112E+02, 0.113E+02]  d Ewald  = 0.1302183E+02-0.179E+01


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


    POTLOK:  cpu time      2.2976: real time      2.3044


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


 stress matrix after NEB project (eV)
     -0.06829     -0.08062     -0.08632
     -0.08058     -0.30015      0.01561
     -0.08534      0.01328     -0.26759
  FORCES: max atom, RMS     0.181097    0.053791
  FORCE total and by dimension    0.561595    0.176745
  Stress total and by dimension    0.441028    0.300148
 Conjugate gradient step on ions:
 trial-energy change:   -0.004271  1 .order   -0.003560   -0.004692   -0.002428
  (g-gl).g = 0.244E-01      g.g   = 0.188E-01  gl.gl    = 0.253E-01
 g(Force)  = 0.187E-01   g(Stress)= 0.379E-04 ortho     =-0.571E-03
 gamma     =   0.96359
 trial     =   0.25758
 opt step  =   0.33722  (harmonic =   0.53380) maximal distance =0.01637235
 next E    = -1006.207519   (d E  =  -0.00467)


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


    WAVPRE:  cpu time      0.0192: real time      0.0194
    FEWALD:  cpu time      0.0017: real time      0.0017
    GENKIN:  cpu time      0.0020: real time      0.0020

 real space projection operators:
  total allocation   :      43097.36 KBytes
  max/ min on nodes  :       1522.04        918.09

    ORTHCH:  cpu time      0.1574: real time      0.1578
    POTLOK:  cpu time      2.2438: real time      2.2497
    EDDIAG:  cpu time      0.4760: real time      0.4774
     LOOP+:  cpu time    420.2021: real time    421.3008


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




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


    TRIAL :  cpu time      2.5013: real time      2.5081
    CORREC:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      2.5100: real time      2.5169

 eigenvalue-minimisations  :  2890
 total energy-change (2. order) : 0.5189535E-03  (-0.6377167E-01)
 number of electron     771.0000105 magnetization      -0.9999999
 augmentation part      164.2020383 magnetization       0.0004409

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.72731789
  Ewald energy   TEWEN  =     -8305.32950798
  -Hartree energ DENC   =    -61482.56471378
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.33326003
  PAW double counting   =     84677.66875822   -92111.22953043
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.08902962
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20660408 eV

  energy without entropy =    -1006.20660408  energy(sigma->0) =    -1006.20660408


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




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


    TRIAL :  cpu time      2.9636: real time      2.9717
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.9649: real time      2.9731

 eigenvalue-minimisations  :  3390
 total energy-change (2. order) :-0.1126519E-02  (-0.1126516E-02)
 number of electron     771.0000105 magnetization      -0.9999999
 augmentation part      164.2020383 magnetization       0.0004409

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.72731789
  Ewald energy   TEWEN  =     -8305.32950798
  -Hartree energ DENC   =    -61482.56471378
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.33326003
  PAW double counting   =     84677.66875822   -92111.22953043
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.09015614
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20773060 eV

  energy without entropy =    -1006.20773060  energy(sigma->0) =    -1006.20773060


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




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


    TRIAL :  cpu time      3.2025: real time      3.2114
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.2037: real time      3.2127

 eigenvalue-minimisations  :  4060
 total energy-change (2. order) :-0.7945529E-04  (-0.7945694E-04)
 number of electron     771.0000105 magnetization      -0.9999999
 augmentation part      164.2020383 magnetization       0.0004409

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.72731789
  Ewald energy   TEWEN  =     -8305.32950798
  -Hartree energ DENC   =    -61482.56471378
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.33326003
  PAW double counting   =     84677.66875822   -92111.22953043
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.09023560
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20781005 eV

  energy without entropy =    -1006.20781005  energy(sigma->0) =    -1006.20781005


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




--------------------------------------- Iteration     11(   4)  ---------------------------------------


    TRIAL :  cpu time      2.9692: real time      2.9775
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.9703: real time      2.9787

 eigenvalue-minimisations  :  3610
 total energy-change (2. order) :-0.3015186E-05  (-0.3015578E-05)
 number of electron     771.0000105 magnetization      -0.9999999
 augmentation part      164.2020383 magnetization       0.0004409

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.72731789
  Ewald energy   TEWEN  =     -8305.32950798
  -Hartree energ DENC   =    -61482.56471378
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.33326003
  PAW double counting   =     84677.66875822   -92111.22953043
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.09023861
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20781307 eV

  energy without entropy =    -1006.20781307  energy(sigma->0) =    -1006.20781307


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




--------------------------------------- Iteration     11(   5)  ---------------------------------------


    TRIAL :  cpu time      2.9382: real time      2.9465
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1555: real time      0.1559
    --------------------------------------------
      LOOP:  cpu time      3.0949: real time      3.1039

 eigenvalue-minimisations  :  3410
 total energy-change (2. order) :-0.4271860E-06  (-0.4268462E-06)
 number of electron     771.0000104 magnetization      -0.9999999
 augmentation part      164.2010012 magnetization      -0.0001561

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.72731789
  Ewald energy   TEWEN  =     -8305.32950798
  -Hartree energ DENC   =    -61482.56471378
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.33326003
  PAW double counting   =     84677.66875822   -92111.22953043
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.09023904
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20781349 eV

  energy without entropy =    -1006.20781349  energy(sigma->0) =    -1006.20781349


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




--------------------------------------- Iteration     11(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4226: real time      0.4239
    SETDIJ:  cpu time      1.7369: real time      1.7414
    TRIAL :  cpu time      1.7219: real time      1.7270
    CORREC:  cpu time      3.0377: real time      3.0461
    CHARGE:  cpu time      0.1515: real time      0.1519
    --------------------------------------------
      LOOP:  cpu time      7.0717: real time      7.0915

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8660257E-04  (-0.1994735E-04)
 number of electron     771.0000104 magnetization      -0.9999999
 augmentation part      164.2020530 magnetization      -0.0002160

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.72731789
  Ewald energy   TEWEN  =     -8305.32950798
  -Hartree energ DENC   =    -61480.15526092
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.22690015
  PAW double counting   =     84679.27694403   -92112.82148627
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.40964859
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20790010 eV

  energy without entropy =    -1006.20790010  energy(sigma->0) =    -1006.20790010


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




--------------------------------------- Iteration     11(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4558: real time      0.4571
    SETDIJ:  cpu time      1.7955: real time      1.8004
    TRIAL :  cpu time      1.7543: real time      1.7592
    CORREC:  cpu time      2.6510: real time      2.6583
    CHARGE:  cpu time      0.1377: real time      0.1380
    --------------------------------------------
      LOOP:  cpu time      6.7954: real time      6.8142

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1840880E-04  ( 0.5761241E-04)
 number of electron     771.0000104 magnetization      -0.9999999
 augmentation part      164.2022215 magnetization      -0.0002935

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.72731789
  Ewald energy   TEWEN  =     -8305.32950798
  -Hartree energ DENC   =    -61480.39567838
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.23700090
  PAW double counting   =     84679.45221543   -92113.09248889
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.08361908
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20791850 eV

  energy without entropy =    -1006.20791850  energy(sigma->0) =    -1006.20791850


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




--------------------------------------- Iteration     11(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4438: real time      0.4451
    SETDIJ:  cpu time      1.8017: real time      1.8063
    TRIAL :  cpu time      1.7163: real time      1.7214
    CORREC:  cpu time      3.1738: real time      3.1824
    CHARGE:  cpu time      0.1742: real time      0.1748
    --------------------------------------------
      LOOP:  cpu time      7.3108: real time      7.3313

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3245138E-04  (-0.3101405E-04)
 number of electron     771.0000104 magnetization      -0.9999999
 augmentation part      164.2009743 magnetization      -0.0001814

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.72731789
  Ewald energy   TEWEN  =     -8305.32950798
  -Hartree energ DENC   =    -61480.54120178
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.24491140
  PAW double counting   =     84679.29279089   -92112.92799292
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.95111006
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20795096 eV

  energy without entropy =    -1006.20795096  energy(sigma->0) =    -1006.20795096


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




--------------------------------------- Iteration     11(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4435: real time      0.4446
    SETDIJ:  cpu time      1.8511: real time      1.8561
    TRIAL :  cpu time      1.6998: real time      1.7048
    CORREC:  cpu time      3.0876: real time      3.0962
    CHARGE:  cpu time      0.1449: real time      0.1452
    --------------------------------------------
      LOOP:  cpu time      7.2278: real time      7.2481

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6364717E-05  (-0.4995195E-04)
 number of electron     771.0000104 magnetization      -0.9999999
 augmentation part      164.2025317 magnetization      -0.0002222

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.72731789
  Ewald energy   TEWEN  =     -8305.32950798
  -Hartree energ DENC   =    -61480.42230928
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.24337181
  PAW double counting   =     84678.65633903   -92112.12283901
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.23717140
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20795732 eV

  energy without entropy =    -1006.20795732  energy(sigma->0) =    -1006.20795732


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




--------------------------------------- Iteration     11(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4359: real time      0.4370
    SETDIJ:  cpu time      1.8101: real time      1.8150
    TRIAL :  cpu time      1.7620: real time      1.7672
    CORREC:  cpu time      2.5680: real time      2.5747
    CHARGE:  cpu time      0.1370: real time      0.1376
    --------------------------------------------
      LOOP:  cpu time      6.7138: real time      6.7329

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4627825E-04  ( 0.1601368E-02)
 number of electron     771.0000104 magnetization      -0.9999999
 augmentation part      164.2026887 magnetization      -0.0002420

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.72731789
  Ewald energy   TEWEN  =     -8305.32950798
  -Hartree energ DENC   =    -61480.73248917
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.25568776
  PAW double counting   =     84678.97099790   -92112.58242985
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.79442177
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20800360 eV

  energy without entropy =    -1006.20800360  energy(sigma->0) =    -1006.20800360


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




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


    POTLOK:  cpu time      0.4203: real time      0.4213
    SETDIJ:  cpu time      1.7968: real time      1.8017
    TRIAL :  cpu time      1.9239: real time      1.9295
    CORREC:  cpu time     12.5140: real time     12.5486
    CHARGE:  cpu time      0.1372: real time      0.1376
    --------------------------------------------
      LOOP:  cpu time     16.7936: real time     16.8400

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1206485E-04  (-0.2068262E-04)
 number of electron     771.0000104 magnetization      -0.9999999
 augmentation part      164.2015492 magnetization      -0.0001956

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.72731789
  Ewald energy   TEWEN  =     -8305.32950798
  -Hartree energ DENC   =    -61480.79761430
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.25883142
  PAW double counting   =     84678.92803271   -92112.54291076
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.72900624
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20801566 eV

  energy without entropy =    -1006.20801566  energy(sigma->0) =    -1006.20801566


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




--------------------------------------- Iteration     11(  12)  ---------------------------------------


    POTLOK:  cpu time      0.4217: real time      0.4229
    SETDIJ:  cpu time      1.8068: real time      1.8117
    TRIAL :  cpu time      1.7415: real time      1.7463
    CORREC:  cpu time      3.1055: real time      3.1141
    CHARGE:  cpu time      0.1383: real time      0.1390
    --------------------------------------------
      LOOP:  cpu time      7.2148: real time      7.2352

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3474359E-04  (-0.9943051E-04)
 number of electron     771.0000104 magnetization      -0.9999999
 augmentation part      164.2031200 magnetization      -0.0002161

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.72731789
  Ewald energy   TEWEN  =     -8305.32950798
  -Hartree energ DENC   =    -61480.78587472
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.26147870
  PAW double counting   =     84678.29333454   -92111.74456593
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.90700502
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20798092 eV

  energy without entropy =    -1006.20798092  energy(sigma->0) =    -1006.20798092


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




--------------------------------------- Iteration     11(  13)  ---------------------------------------


    POTLOK:  cpu time      0.4248: real time      0.4258
    SETDIJ:  cpu time      1.8067: real time      1.8116
    TRIAL :  cpu time      1.7753: real time      1.7805
    CORREC:  cpu time      3.1418: real time      3.1505
    CHARGE:  cpu time      0.1530: real time      0.1534
    --------------------------------------------
      LOOP:  cpu time      7.3026: real time      7.3230

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9602879E-04  (-0.7741696E-05)
 number of electron     771.0000104 magnetization      -0.9999999
 augmentation part      164.2025647 magnetization      -0.0001826

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.72731789
  Ewald energy   TEWEN  =     -8305.32950798
  -Hartree energ DENC   =    -61481.09974010
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.27368307
  PAW double counting   =     84678.64263781   -92112.24549923
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.45381002
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20807695 eV

  energy without entropy =    -1006.20807695  energy(sigma->0) =    -1006.20807695


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




--------------------------------------- Iteration     11(  14)  ---------------------------------------


    POTLOK:  cpu time      0.4445: real time      0.4456
    SETDIJ:  cpu time      1.8027: real time      1.8075
    TRIAL :  cpu time      1.8290: real time      1.8343
    CORREC:  cpu time      3.1539: real time      3.1631
    CHARGE:  cpu time      0.1378: real time      0.1381
    --------------------------------------------
      LOOP:  cpu time      7.3688: real time      7.3899

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6938266E-05  (-0.7536358E-05)
 number of electron     771.0000104 magnetization      -0.9999999
 augmentation part      164.2029519 magnetization      -0.0001877

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.72731789
  Ewald energy   TEWEN  =     -8305.32950798
  -Hartree energ DENC   =    -61481.04724141
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.27177625
  PAW double counting   =     84678.50895850   -92112.06018890
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.55603985
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20808389 eV

  energy without entropy =    -1006.20808389  energy(sigma->0) =    -1006.20808389


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




--------------------------------------- Iteration     11(  15)  ---------------------------------------


    POTLOK:  cpu time      0.4513: real time      0.4527
    SETDIJ:  cpu time      1.8347: real time      1.8397
    TRIAL :  cpu time      1.7020: real time      1.7068
    CORREC:  cpu time      3.1494: real time      3.1581
    CHARGE:  cpu time      0.1700: real time      0.1706
    --------------------------------------------
      LOOP:  cpu time      7.3087: real time      7.3293

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6222865E-05  (-0.8664122E-05)
 number of electron     771.0000104 magnetization      -0.9999999
 augmentation part      164.2028448 magnetization      -0.0001743

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.72731789
  Ewald energy   TEWEN  =     -8305.32950798
  -Hartree energ DENC   =    -61481.13391378
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.27517411
  PAW double counting   =     84678.59324013   -92112.18226786
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.43497421
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20809011 eV

  energy without entropy =    -1006.20809011  energy(sigma->0) =    -1006.20809011


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




--------------------------------------- Iteration     11(  16)  ---------------------------------------


    POTLOK:  cpu time      0.4254: real time      0.4264
    SETDIJ:  cpu time      1.8813: real time      1.8862
    TRIAL :  cpu time      1.7527: real time      1.7578
    CORREC:  cpu time     12.4699: real time     12.5043
    CHARGE:  cpu time      0.1537: real time      0.1541
    --------------------------------------------
      LOOP:  cpu time     16.6839: real time     16.7302

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9036637E-05  (-0.4058233E-04)
 number of electron     771.0000104 magnetization      -0.9999999
 augmentation part      164.2000527 magnetization       0.0001273

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.72731789
  Ewald energy   TEWEN  =     -8305.32950798
  -Hartree energ DENC   =    -61481.20238820
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.27798671
  PAW double counting   =     84678.54958640   -92112.13195093
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.37598465
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20809915 eV

  energy without entropy =    -1006.20809915  energy(sigma->0) =    -1006.20809915


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




--------------------------------------- Iteration     11(  17)  ---------------------------------------


    POTLOK:  cpu time      0.5036: real time      0.5050
    SETDIJ:  cpu time      1.8453: real time      1.8524
    TRIAL :  cpu time      1.9196: real time      1.9339
    CORREC:  cpu time      3.1440: real time      3.1527
    CHARGE:  cpu time      0.1491: real time      0.1495
    --------------------------------------------
      LOOP:  cpu time      7.5630: real time      7.5950

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7057255E-04  (-0.5765890E-04)
 number of electron     771.0000104 magnetization      -0.9999999
 augmentation part      164.2011414 magnetization       0.0001631

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.72731789
  Ewald energy   TEWEN  =     -8305.32950798
  -Hartree energ DENC   =    -61481.99271699
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.31085068
  PAW double counting   =     84677.60685036   -92110.97936984
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.82829429
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20802857 eV

  energy without entropy =    -1006.20802857  energy(sigma->0) =    -1006.20802857


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




--------------------------------------- Iteration     11(  18)  ---------------------------------------


    POTLOK:  cpu time      0.4944: real time      0.4956
    SETDIJ:  cpu time      1.8521: real time      1.8571
    TRIAL :  cpu time      1.8237: real time      1.8291
    CORREC:  cpu time      3.1760: real time      3.1847
    CHARGE:  cpu time      0.1375: real time      0.1379
    --------------------------------------------
      LOOP:  cpu time      7.4850: real time      7.5057

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5478272E-04  (-0.1530517E-04)
 number of electron     771.0000104 magnetization      -0.9999999
 augmentation part      164.2011911 magnetization       0.0001916

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.72731789
  Ewald energy   TEWEN  =     -8305.32950798
  -Hartree energ DENC   =    -61482.18698577
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.31836928
  PAW double counting   =     84677.87333087   -92111.35571991
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.53172935
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20808336 eV

  energy without entropy =    -1006.20808336  energy(sigma->0) =    -1006.20808336


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




--------------------------------------- Iteration     11(  19)  ---------------------------------------


    POTLOK:  cpu time      0.4212: real time      0.4224
    SETDIJ:  cpu time      1.7992: real time      1.8041
    TRIAL :  cpu time      1.8738: real time      1.8793
    CORREC:  cpu time      3.0848: real time      3.0933
    CHARGE:  cpu time      0.1371: real time      0.1375
    --------------------------------------------
      LOOP:  cpu time      7.3170: real time      7.3379

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1534824E-04  (-0.1124441E-04)
 number of electron     771.0000104 magnetization      -0.9999999
 augmentation part      164.2007519 magnetization       0.0001972

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.72731789
  Ewald energy   TEWEN  =     -8305.32950798
  -Hartree energ DENC   =    -61482.16967055
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.31762252
  PAW double counting   =     84677.92137269   -92111.41773691
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.53433798
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20809871 eV

  energy without entropy =    -1006.20809871  energy(sigma->0) =    -1006.20809871


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




--------------------------------------- Iteration     11(  20)  ---------------------------------------


    POTLOK:  cpu time      0.4235: real time      0.4246
    SETDIJ:  cpu time      1.8385: real time      1.8435
    TRIAL :  cpu time      1.6824: real time      1.6875
    CORREC:  cpu time      3.1061: real time      3.1148
    CHARGE:  cpu time      0.1546: real time      0.1550
    --------------------------------------------
      LOOP:  cpu time      7.2061: real time      7.2266

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1200868E-04  (-0.2524687E-04)
 number of electron     771.0000104 magnetization      -0.9999999
 augmentation part      164.1998474 magnetization       0.0001568

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.72731789
  Ewald energy   TEWEN  =     -8305.32950798
  -Hartree energ DENC   =    -61482.03616060
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.31226287
  PAW double counting   =     84677.88186857   -92111.35108471
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.68964836
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20811071 eV

  energy without entropy =    -1006.20811071  energy(sigma->0) =    -1006.20811071


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




--------------------------------------- Iteration     11(  21)  ---------------------------------------


    POTLOK:  cpu time      0.4549: real time      0.4560
    SETDIJ:  cpu time      1.8014: real time      1.8062
    TRIAL :  cpu time      1.7525: real time      1.7578
    CORREC:  cpu time      3.1235: real time      3.1327
    CHARGE:  cpu time      0.1475: real time      0.1478
    --------------------------------------------
      LOOP:  cpu time      7.2808: real time      7.3020

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2518429E-04  (-0.3068110E-04)
 number of electron     771.0000104 magnetization      -0.9999999
 augmentation part      164.1997563 magnetization       0.0000772

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.72731789
  Ewald energy   TEWEN  =     -8305.32950798
  -Hartree energ DENC   =    -61481.69137958
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.29822897
  PAW double counting   =     84677.87269501   -92111.30382160
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.05851021
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20813590 eV

  energy without entropy =    -1006.20813590  energy(sigma->0) =    -1006.20813590


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




--------------------------------------- Iteration     11(  22)  ---------------------------------------


    POTLOK:  cpu time      0.4815: real time      0.4829
    SETDIJ:  cpu time      1.8252: real time      1.8301
    TRIAL :  cpu time      1.7100: real time      1.7147
    CORREC:  cpu time      3.1394: real time      3.1481
    CHARGE:  cpu time      0.1380: real time      0.1387
    --------------------------------------------
      LOOP:  cpu time      7.2955: real time      7.3159

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2764263E-04  (-0.7600637E-05)
 number of electron     771.0000104 magnetization      -0.9999999
 augmentation part      164.1999383 magnetization       0.0000258

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.72731789
  Ewald energy   TEWEN  =     -8305.32950798
  -Hartree energ DENC   =    -61481.45924906
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28842814
  PAW double counting   =     84678.08248738   -92111.56165854
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.23282298
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20816354 eV

  energy without entropy =    -1006.20816354  energy(sigma->0) =    -1006.20816354


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




--------------------------------------- Iteration     11(  23)  ---------------------------------------


    POTLOK:  cpu time      0.4231: real time      0.4242
    SETDIJ:  cpu time      1.8157: real time      1.8205
    TRIAL :  cpu time      1.7942: real time      1.7996
    CORREC:  cpu time      3.1477: real time      3.1563
    CHARGE:  cpu time      0.1377: real time      0.1380
    --------------------------------------------
      LOOP:  cpu time      7.3196: real time      7.3399

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6949573E-05  (-0.2693891E-05)
 number of electron     771.0000104 magnetization      -0.9999999
 augmentation part      164.1998584 magnetization      -0.0000420

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.72731789
  Ewald energy   TEWEN  =     -8305.32950798
  -Hartree energ DENC   =    -61481.43916617
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28752787
  PAW double counting   =     84678.16268976   -92111.66831656
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.22555691
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20817049 eV

  energy without entropy =    -1006.20817049  energy(sigma->0) =    -1006.20817049


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




--------------------------------------- Iteration     11(  24)  ---------------------------------------


    POTLOK:  cpu time      0.4220: real time      0.4231
    SETDIJ:  cpu time      1.8067: real time      1.8116
    TRIAL :  cpu time      1.6818: real time      1.6867
    CORREC:  cpu time      3.0491: real time      3.0575
    CHARGE:  cpu time      0.1516: real time      0.1520
    --------------------------------------------
      LOOP:  cpu time      7.1121: real time      7.1322

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2883549E-05  (-0.8436335E-06)
 number of electron     771.0000104 magnetization      -0.9999999
 augmentation part      164.1998893 magnetization      -0.0000877

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.72731789
  Ewald energy   TEWEN  =     -8305.32950798
  -Hartree energ DENC   =    -61481.39816757
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28606969
  PAW double counting   =     84678.12815072   -92111.62097810
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.27789962
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20817337 eV

  energy without entropy =    -1006.20817337  energy(sigma->0) =    -1006.20817337


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




--------------------------------------- Iteration     11(  25)  ---------------------------------------


    POTLOK:  cpu time      0.4544: real time      0.4557
    SETDIJ:  cpu time      1.7983: real time      1.8029
    TRIAL :  cpu time      1.8339: real time      1.8417
    CORREC:  cpu time      3.1587: real time      3.1697
    CHARGE:  cpu time      0.1369: real time      0.1376
    --------------------------------------------
      LOOP:  cpu time      7.3836: real time      7.4091

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1043911E-05  (-0.8404973E-06)
 number of electron     771.0000104 magnetization      -0.9999999
 augmentation part      164.2000089 magnetization      -0.0001025

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.72731789
  Ewald energy   TEWEN  =     -8305.32950798
  -Hartree energ DENC   =    -61481.38727851
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28583551
  PAW double counting   =     84678.10831829   -92111.59673618
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.29296504
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20817442 eV

  energy without entropy =    -1006.20817442  energy(sigma->0) =    -1006.20817442


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




--------------------------------------- Iteration     11(  26)  ---------------------------------------


    POTLOK:  cpu time      0.4520: real time      0.4531
    SETDIJ:  cpu time      1.8121: real time      1.8170
    TRIAL :  cpu time      1.6874: real time      1.6921
    CORREC:  cpu time      3.0955: real time      3.1044
    CHARGE:  cpu time      0.1390: real time      0.1393
    --------------------------------------------
      LOOP:  cpu time      7.1870: real time      7.2095

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3746682E-06  (-0.8245551E-06)
 number of electron     771.0000104 magnetization      -0.9999999
 augmentation part      164.2001400 magnetization      -0.0001018

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.72731789
  Ewald energy   TEWEN  =     -8305.32950798
  -Hartree energ DENC   =    -61481.40150236
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28656595
  PAW double counting   =     84678.10956185   -92111.60272574
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.27472600
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20817479 eV

  energy without entropy =    -1006.20817479  energy(sigma->0) =    -1006.20817479


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




--------------------------------------- Iteration     11(  27)  ---------------------------------------


    POTLOK:  cpu time      0.4314: real time      0.4325
    SETDIJ:  cpu time      1.8140: real time      1.8189
    TRIAL :  cpu time      1.7038: real time      1.7090
    CORREC:  cpu time      3.1006: real time      3.1093
    CHARGE:  cpu time      0.1414: real time      0.1417
    --------------------------------------------
      LOOP:  cpu time      7.1923: real time      7.2125

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1537555E-06  (-0.4662402E-06)
 number of electron     771.0000104 magnetization      -0.9999999
 augmentation part      164.2001465 magnetization      -0.0000881

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.72731789
  Ewald energy   TEWEN  =     -8305.32950798
  -Hartree energ DENC   =    -61481.42138195
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28751664
  PAW double counting   =     84678.11347973   -92111.61262017
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.24982071
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20817495 eV

  energy without entropy =    -1006.20817495  energy(sigma->0) =    -1006.20817495


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




--------------------------------------- Iteration     11(  28)  ---------------------------------------


    POTLOK:  cpu time      0.4369: real time      0.4380
    SETDIJ:  cpu time      1.7976: real time      1.8024
    TRIAL :  cpu time      1.6875: real time      1.6925
    CORREC:  cpu time      3.0277: real time      3.0361
    CHARGE:  cpu time      0.1375: real time      0.1379
    --------------------------------------------
      LOOP:  cpu time      7.0879: real time      7.1082

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4124886E-06  (-0.2371960E-06)
 number of electron     771.0000104 magnetization      -0.9999999
 augmentation part      164.2001822 magnetization      -0.0000728

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.72731789
  Ewald energy   TEWEN  =     -8305.32950798
  -Hartree energ DENC   =    -61481.42332599
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28767545
  PAW double counting   =     84678.10340847   -92111.60008655
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.25049826
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20817536 eV

  energy without entropy =    -1006.20817536  energy(sigma->0) =    -1006.20817536


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




--------------------------------------- Iteration     11(  29)  ---------------------------------------


    POTLOK:  cpu time      0.4254: real time      0.4264
    SETDIJ:  cpu time      1.8271: real time      1.8320
    TRIAL :  cpu time      1.8066: real time      1.8119
    CORREC:  cpu time      3.1386: real time      3.1472
    CHARGE:  cpu time      0.1397: real time      0.1400
    --------------------------------------------
      LOOP:  cpu time      7.3381: real time      7.3588

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9959331E-07  (-0.1661872E-06)
 number of electron     771.0000104 magnetization      -0.9999999
 augmentation part      164.2002252 magnetization      -0.0000662

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.72731789
  Ewald energy   TEWEN  =     -8305.32950798
  -Hartree energ DENC   =    -61481.43110585
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28807125
  PAW double counting   =     84678.09835317   -92111.59469987
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.24344567
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20817546 eV

  energy without entropy =    -1006.20817546  energy(sigma->0) =    -1006.20817546


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




--------------------------------------- Iteration     11(  30)  ---------------------------------------


    POTLOK:  cpu time      0.4264: real time      0.4277
    SETDIJ:  cpu time      1.8356: real time      1.8405
    TRIAL :  cpu time      1.8310: real time      1.8364
    CORREC:  cpu time      3.0836: real time      3.0921
    CHARGE:  cpu time      0.1569: real time      0.1573
    --------------------------------------------
      LOOP:  cpu time      7.3343: real time      7.3551

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9770156E-07  (-0.5398617E-06)
 number of electron     771.0000104 magnetization      -0.9999999
 augmentation part      164.2003349 magnetization      -0.0000575

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.72731789
  Ewald energy   TEWEN  =     -8305.32950798
  -Hartree energ DENC   =    -61481.44003544
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28847677
  PAW double counting   =     84678.09977509   -92111.59749325
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.23355025
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20817556 eV

  energy without entropy =    -1006.20817556  energy(sigma->0) =    -1006.20817556


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




--------------------------------------- Iteration     11(  31)  ---------------------------------------


    POTLOK:  cpu time      0.4875: real time      0.4888
    SETDIJ:  cpu time      1.8716: real time      1.8767
    TRIAL :  cpu time      1.6923: real time      1.6972
    CORREC:  cpu time      3.0904: real time      3.0989
    CHARGE:  cpu time      0.1710: real time      0.1715
    --------------------------------------------
      LOOP:  cpu time      7.3136: real time      7.3342

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1071938E-05  (-0.3365260E-06)
 number of electron     771.0000104 magnetization      -0.9999999
 augmentation part      164.2004447 magnetization      -0.0000526

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.72731789
  Ewald energy   TEWEN  =     -8305.32950798
  -Hartree energ DENC   =    -61481.46353326
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28963607
  PAW double counting   =     84678.08962188   -92111.58572356
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.21282927
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20817663 eV

  energy without entropy =    -1006.20817663  energy(sigma->0) =    -1006.20817663


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




--------------------------------------- Iteration     11(  32)  ---------------------------------------


    POTLOK:  cpu time      0.4453: real time      0.4466
    SETDIJ:  cpu time      1.7968: real time      1.8014
    TRIAL :  cpu time      1.6950: real time      1.7001
    CORREC:  cpu time     12.5005: real time     12.5354
    CHARGE:  cpu time      0.1393: real time      0.1396
    --------------------------------------------
      LOOP:  cpu time     16.5781: real time     16.6246

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2228335E-06  ( 0.1083536E-06)
 number of electron     771.0000104 magnetization      -0.9999999
 augmentation part      164.2009239 magnetization      -0.0000746

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.72731789
  Ewald energy   TEWEN  =     -8305.32950798
  -Hartree energ DENC   =    -61481.48524988
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.29054715
  PAW double counting   =     84678.10432670   -92111.60604096
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.18641138
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20817685 eV

  energy without entropy =    -1006.20817685  energy(sigma->0) =    -1006.20817685


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




--------------------------------------- Iteration     11(  33)  ---------------------------------------


    POTLOK:  cpu time      0.4495: real time      0.4507
    SETDIJ:  cpu time      1.8247: real time      1.8296
    TRIAL :  cpu time      1.6858: real time      1.6908
    CORREC:  cpu time      3.0572: real time      3.0657
    CHARGE:  cpu time      0.1373: real time      0.1377
    --------------------------------------------
      LOOP:  cpu time      7.1554: real time      7.1755

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2321773E-05  (-0.7337335E-06)
 number of electron     771.0000104 magnetization      -0.9999999
 augmentation part      164.2009343 magnetization      -0.0000666

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.72731789
  Ewald energy   TEWEN  =     -8305.32950798
  -Hartree energ DENC   =    -61481.58207823
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.29500301
  PAW double counting   =     84678.11144374   -92111.60678871
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.10041049
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20817917 eV

  energy without entropy =    -1006.20817917  energy(sigma->0) =    -1006.20817917


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




--------------------------------------- Iteration     11(  34)  ---------------------------------------


    POTLOK:  cpu time      0.4243: real time      0.4254
    SETDIJ:  cpu time      1.7986: real time      1.8034
    TRIAL :  cpu time      1.6913: real time      1.6963
    CORREC:  cpu time      3.1026: real time      3.1112
    CHARGE:  cpu time      0.1628: real time      0.1632
    --------------------------------------------
      LOOP:  cpu time      7.1804: real time      7.2009

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4191243E-06  (-0.1327811E-06)
 number of electron     771.0000104 magnetization      -0.9999999
 augmentation part      164.2009268 magnetization      -0.0000624

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.72731789
  Ewald energy   TEWEN  =     -8305.32950798
  -Hartree energ DENC   =    -61481.58317419
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.29498800
  PAW double counting   =     84678.12251351   -92111.62068310
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.09647532
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20817959 eV

  energy without entropy =    -1006.20817959  energy(sigma->0) =    -1006.20817959


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




--------------------------------------- Iteration     11(  35)  ---------------------------------------


    POTLOK:  cpu time      0.4319: real time      0.4332
    SETDIJ:  cpu time      1.8229: real time      1.8276
    TRIAL :  cpu time      1.7440: real time      1.7492
    CORREC:  cpu time      3.0441: real time      3.0526
    CHARGE:  cpu time      0.1371: real time      0.1374
    --------------------------------------------
      LOOP:  cpu time      7.1813: real time      7.2013

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1424196E-06  (-0.3084704E-07)
 number of electron     771.0000104 magnetization      -0.9999999
 augmentation part      164.2009167 magnetization      -0.0000614

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.72731789
  Ewald energy   TEWEN  =     -8305.32950798
  -Hartree energ DENC   =    -61481.58082283
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.29484204
  PAW double counting   =     84678.12892553   -92111.62810980
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.09766590
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20817945 eV

  energy without entropy =    -1006.20817945  energy(sigma->0) =    -1006.20817945


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




--------------------------------------- Iteration     11(  36)  ---------------------------------------


    POTLOK:  cpu time      0.4250: real time      0.4262
    SETDIJ:  cpu time      1.8205: real time      1.8254
    TRIAL :  cpu time      1.9175: real time      1.9228
    CORREC:  cpu time      3.1640: real time      3.1731
    CHARGE:  cpu time      0.1374: real time      0.1377
    --------------------------------------------
      LOOP:  cpu time      7.4655: real time      7.4865

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1241715E-06  (-0.1818155E-07)
 number of electron     771.0000104 magnetization      -0.9999999
 augmentation part      164.2009089 magnetization      -0.0000608

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.72731789
  Ewald energy   TEWEN  =     -8305.32950798
  -Hartree energ DENC   =    -61481.57836238
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.29471683
  PAW double counting   =     84678.13098218   -92111.63014616
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.10002130
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20817933 eV

  energy without entropy =    -1006.20817933  energy(sigma->0) =    -1006.20817933


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




--------------------------------------- Iteration     11(  37)  ---------------------------------------


    POTLOK:  cpu time      0.4281: real time      0.4292
    SETDIJ:  cpu time      1.8198: real time      1.8247
    TRIAL :  cpu time      1.7720: real time      1.7772
    CORREC:  cpu time      3.1271: real time      3.1357
    CHARGE:  cpu time      0.1466: real time      0.1470
    --------------------------------------------
      LOOP:  cpu time      7.2947: real time      7.3150

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1157168E-06  (-0.1463683E-07)
 number of electron     771.0000104 magnetization      -0.9999999
 augmentation part      164.2009022 magnetization      -0.0000604

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.72731789
  Ewald energy   TEWEN  =     -8305.32950798
  -Hartree energ DENC   =    -61481.57646889
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.29462031
  PAW double counting   =     84678.13258957   -92111.63175241
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.10181930
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20817921 eV

  energy without entropy =    -1006.20817921  energy(sigma->0) =    -1006.20817921


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




--------------------------------------- Iteration     11(  38)  ---------------------------------------


    POTLOK:  cpu time      0.4884: real time      0.4898
    SETDIJ:  cpu time      1.8179: real time      1.8226
    TRIAL :  cpu time      1.6874: real time      1.6921
    CORREC:  cpu time      3.1143: real time      3.1219
    CHARGE:  cpu time      0.1449: real time      0.1453
    --------------------------------------------
      LOOP:  cpu time      7.2543: real time      7.2731

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1090229E-06  (-0.1263474E-07)
 number of electron     771.0000104 magnetization      -0.9999999
 augmentation part      164.2008962 magnetization      -0.0000600

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.72731789
  Ewald energy   TEWEN  =     -8305.32950798
  -Hartree energ DENC   =    -61481.57482545
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.29453655
  PAW double counting   =     84678.13397450   -92111.63314229
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.10337392
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20817910 eV

  energy without entropy =    -1006.20817910  energy(sigma->0) =    -1006.20817910


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




--------------------------------------- Iteration     11(  39)  ---------------------------------------


    POTLOK:  cpu time      0.4496: real time      0.4507
    SETDIJ:  cpu time      1.8283: real time      1.8325
    TRIAL :  cpu time      1.6900: real time      1.6943
    CORREC:  cpu time      3.0571: real time      3.0645
    CHARGE:  cpu time      0.1370: real time      0.1374
    --------------------------------------------
      LOOP:  cpu time      7.1627: real time      7.1807

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1034787E-06  (-0.1137011E-07)
 number of electron     771.0000104 magnetization      -0.9999999
 augmentation part      164.2008906 magnetization      -0.0000597

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.72731789
  Ewald energy   TEWEN  =     -8305.32950798
  -Hartree energ DENC   =    -61481.57335077
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.29446137
  PAW double counting   =     84678.13521265   -92111.63439069
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.10476307
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20817900 eV

  energy without entropy =    -1006.20817900  energy(sigma->0) =    -1006.20817900


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




--------------------------------------- Iteration     11(  40)  ---------------------------------------


    POTLOK:  cpu time      0.4247: real time      0.4257
    SETDIJ:  cpu time      1.8006: real time      1.8048
    TRIAL :  cpu time      1.9698: real time      1.9747
    CORREC:  cpu time      3.1511: real time      3.1592
    EDDIAG:  cpu time      0.4659: real time      0.4670
    CHARGE:  cpu time      0.1363: real time      0.1367
    --------------------------------------------
      LOOP:  cpu time      7.9493: real time      7.9695

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9912765E-07  (-0.1048386E-07)
 number of electron     771.0000104 magnetization      -0.9999999
 augmentation part      164.2008855 magnetization      -0.0000594

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.72731789
  Ewald energy   TEWEN  =     -8305.32950798
  -Hartree energ DENC   =    -61481.57198947
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.29439202
  PAW double counting   =     84678.13634300   -92111.63553354
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.10604242
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20817890 eV

  energy without entropy =    -1006.20817890  energy(sigma->0) =    -1006.20817890


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


  average scaling for gradient   0.3315


 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 -85.3640       2 -52.8055       3 -52.0696       4 -52.8510       5 -53.2882
       6 -52.1509       7 -52.2630       8 -53.3116       9 -53.0627      10-104.5008
      11-105.4586      12-105.1918      13-105.1292      14-104.7228      15-104.7259
      16-104.4671      17-105.1922      18-105.5169      19-105.8441      20-104.6175
      21-106.0731      22-105.3292      23-104.4821      24 -85.6940      25 -85.5799
      26 -85.1684      27 -84.9954      28 -85.4052      29 -85.5099      30 -85.6036
      31 -84.3375      32 -85.1045      33 -84.9569      34 -84.4897      35 -84.7892
      36 -85.3547      37 -85.1174      38-124.8071      39-125.7759      40-124.2431
      41-125.3422      42-124.3283      43-124.2660      44-125.2333      45-125.5817
      46-125.4695      47-124.0907      48-125.5572      49-125.0973      50-125.2566
      51-125.5951      52-125.3082      53-124.7082      54-124.9482      55-125.8208
      56-122.4641      57-125.7994      58-124.6749      59-126.8063      60-123.6528
      61-123.6505      62-126.6265      63-123.8746      64-125.1300      65-122.3995
      66-124.5327      67-124.7099      68-122.4917      69-126.6901      70-125.8626
      71-125.8870      72-125.2443      73-125.6268      74-124.5780      75-123.8821
      76-125.0750      77-126.2901      78-125.0753      79-125.0647      80-125.5554
      81-124.9827      82-125.1862      83-125.1591      84-123.4804      85-125.7995
      86-123.5445      87-125.9946      88-123.8297      89-124.5494      90-125.6161
      91-126.2199      92-124.6436      93-124.7921      94-125.6023      95-125.4092
      96-125.0569      97-125.4740      98-125.3781      99-125.4038     100-124.5834
     101-125.0150     102-125.1958     103-125.1819     104-124.9508     105-125.6589
     106-125.2324     107-125.0804     108-124.9010     109-125.2378
 
 
 
 E-fermi :   1.7698     XC(G=0):  -6.9135     alpha+bet : -6.3324

 Fermi energy:         1.7698150205

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -139.2571      1.00000
      2    -139.2342      1.00000
      3    -139.0071      1.00000
      4    -138.7922      1.00000
      5    -138.7401      1.00000
      6    -138.1975      1.00000
      7    -138.0837      1.00000
      8    -138.0044      1.00000
      9    -112.6385      1.00000
     10    -106.8978      1.00000
     11    -106.6691      1.00000
     12    -106.3430      1.00000
     13    -106.2824      1.00000
     14    -106.1518      1.00000
     15    -106.0143      1.00000
     16    -106.0142      1.00000
     17    -105.9520      1.00000
     18    -105.5498      1.00000
     19    -105.5453      1.00000
     20    -105.4394      1.00000
     21    -105.3243      1.00000
     22    -105.3049      1.00000
     23    -105.2901      1.00000
     24     -93.5098      1.00000
     25     -93.4811      1.00000
     26     -93.4793      1.00000
     27     -93.4627      1.00000
     28     -93.4317      1.00000
     29     -93.4091      1.00000
     30     -93.2509      1.00000
     31     -93.2350      1.00000
     32     -93.1871      1.00000
     33     -93.0467      1.00000
     34     -93.0131      1.00000
     35     -92.9919      1.00000
     36     -92.9684      1.00000
     37     -92.9661      1.00000
     38     -92.9075      1.00000
     39     -92.4693      1.00000
     40     -92.4031      1.00000
     41     -92.3589      1.00000
     42     -92.3533      1.00000
     43     -92.3072      1.00000
     44     -92.2756      1.00000
     45     -92.2369      1.00000
     46     -92.2152      1.00000
     47     -92.1655      1.00000
     48     -68.5731      1.00000
     49     -68.5395      1.00000
     50     -68.5118      1.00000
     51     -66.6392      1.00000
     52     -66.6266      1.00000
     53     -66.6143      1.00000
     54     -66.4150      1.00000
     55     -66.3958      1.00000
     56     -66.3822      1.00000
     57     -66.0998      1.00000
     58     -66.0766      1.00000
     59     -66.0428      1.00000
     60     -66.0363      1.00000
     61     -66.0062      1.00000
     62     -65.9851      1.00000
     63     -65.9046      1.00000
     64     -65.8809      1.00000
     65     -65.8577      1.00000
     66     -65.7825      1.00000
     67     -65.7766      1.00000
     68     -65.7485      1.00000
     69     -65.7362      1.00000
     70     -65.7162      1.00000
     71     -65.7118      1.00000
     72     -65.7045      1.00000
     73     -65.6822      1.00000
     74     -65.6446      1.00000
     75     -65.3249      1.00000
     76     -65.3135      1.00000
     77     -65.2909      1.00000
     78     -65.2886      1.00000
     79     -65.2222      1.00000
     80     -65.2176      1.00000
     81     -65.2157      1.00000
     82     -65.1740      1.00000
     83     -65.1061      1.00000
     84     -65.0875      1.00000
     85     -65.0831      1.00000
     86     -65.0751      1.00000
     87     -65.0720      1.00000
     88     -65.0474      1.00000
     89     -65.0209      1.00000
     90     -64.9995      1.00000
     91     -64.9631      1.00000
     92     -64.9554      1.00000
     93     -25.4963      1.00000
     94     -25.3748      1.00000
     95     -25.2783      1.00000
     96     -24.5978      1.00000
     97     -24.5897      1.00000
     98     -24.5498      1.00000
     99     -24.4100      1.00000
    100     -24.3617      1.00000
    101     -24.3338      1.00000
    102     -24.2026      1.00000
    103     -24.1675      1.00000
    104     -24.1318      1.00000
    105     -23.8338      1.00000
    106     -23.6854      1.00000
    107     -23.2711      1.00000
    108     -22.9336      1.00000
    109     -22.8938      1.00000
    110     -22.8368      1.00000
    111     -22.6938      1.00000
    112     -22.6866      1.00000
    113     -22.5821      1.00000
    114     -22.4957      1.00000
    115     -22.4618      1.00000
    116     -22.4430      1.00000
    117     -22.3802      1.00000
    118     -22.3360      1.00000
    119     -22.2624      1.00000
    120     -22.2583      1.00000
    121     -22.1881      1.00000
    122     -22.1459      1.00000
    123     -22.1431      1.00000
    124     -22.0858      1.00000
    125     -22.0622      1.00000
    126     -22.0439      1.00000
    127     -22.0261      1.00000
    128     -21.9874      1.00000
    129     -21.9506      1.00000
    130     -21.9350      1.00000
    131     -21.9174      1.00000
    132     -21.8591      1.00000
    133     -21.8341      1.00000
    134     -21.8223      1.00000
    135     -21.7919      1.00000
    136     -21.7188      1.00000
    137     -21.7165      1.00000
    138     -21.6829      1.00000
    139     -21.6143      1.00000
    140     -21.5893      1.00000
    141     -21.5238      1.00000
    142     -21.5193      1.00000
    143     -21.4443      1.00000
    144     -21.4373      1.00000
    145     -21.3749      1.00000
    146     -21.3234      1.00000
    147     -21.2441      1.00000
    148     -21.2218      1.00000
    149     -21.1380      1.00000
    150     -20.9533      1.00000
    151     -20.7035      1.00000
    152     -20.6628      1.00000
    153     -20.5668      1.00000
    154     -20.4862      1.00000
    155     -20.4751      1.00000
    156     -20.4326      1.00000
    157     -20.2195      1.00000
    158     -20.2008      1.00000
    159     -20.1215      1.00000
    160     -19.8715      1.00000
    161     -19.8121      1.00000
    162     -18.5758      1.00000
    163     -18.5456      1.00000
    164     -18.4653      1.00000
    165     -13.8845      1.00000
    166     -13.5511      1.00000
    167     -13.4171      1.00000
    168     -12.6661      1.00000
    169     -12.5199      1.00000
    170     -12.4085      1.00000
    171     -12.2505      1.00000
    172     -11.7349      1.00000
    173     -11.6298      1.00000
    174     -11.5614      1.00000
    175     -11.4687      1.00000
    176     -11.3393      1.00000
    177     -11.2193      1.00000
    178     -10.9213      1.00000
    179     -10.8314      1.00000
    180     -10.6055      1.00000
    181     -10.4997      1.00000
    182     -10.4222      1.00000
    183     -10.2163      1.00000
    184     -10.0945      1.00000
    185     -10.0388      1.00000
    186     -10.0209      1.00000
    187      -9.9482      1.00000
    188      -9.8734      1.00000
    189      -9.8197      1.00000
    190      -9.7363      1.00000
    191      -9.6962      1.00000
    192      -9.6434      1.00000
    193      -9.5678      1.00000
    194      -9.5110      1.00000
    195      -9.4544      1.00000
    196      -9.4127      1.00000
    197      -9.2869      1.00000
    198      -9.2643      1.00000
    199      -9.1686      1.00000
    200      -9.1533      1.00000
    201      -9.0593      1.00000
    202      -9.0262      1.00000
    203      -8.9860      1.00000
    204      -8.9597      1.00000
    205      -8.8379      1.00000
    206      -8.7847      1.00000
    207      -8.7084      1.00000
    208      -8.6637      1.00000
    209      -8.6190      1.00000
    210      -8.6000      1.00000
    211      -8.5915      1.00000
    212      -8.5469      1.00000
    213      -8.5240      1.00000
    214      -8.4979      1.00000
    215      -8.4220      1.00000
    216      -8.3150      1.00000
    217      -8.2454      1.00000
    218      -8.1793      1.00000
    219      -8.0134      1.00000
    220      -7.7879      1.00000
    221      -7.7407      1.00000
    222      -7.7091      1.00000
    223      -7.5661      1.00000
    224      -7.4782      1.00000
    225      -7.3925      1.00000
    226      -7.2998      1.00000
    227      -7.2556      1.00000
    228      -7.1641      1.00000
    229      -7.1485      1.00000
    230      -7.0305      1.00000
    231      -6.9213      1.00000
    232      -6.8730      1.00000
    233      -6.8594      1.00000
    234      -6.7551      1.00000
    235      -6.7443      1.00000
    236      -6.6611      1.00000
    237      -6.5707      1.00000
    238      -6.5684      1.00000
    239      -6.5434      1.00000
    240      -6.5285      1.00000
    241      -6.5023      1.00000
    242      -6.4410      1.00000
    243      -6.4141      1.00000
    244      -6.3922      1.00000
    245      -6.3790      1.00000
    246      -6.3545      1.00000
    247      -6.3362      1.00000
    248      -6.2973      1.00000
    249      -6.2730      1.00000
    250      -6.2539      1.00000
    251      -6.2509      1.00000
    252      -6.2131      1.00000
    253      -6.1908      1.00000
    254      -6.1482      1.00000
    255      -6.1374      1.00000
    256      -6.1012      1.00000
    257      -6.0658      1.00000
    258      -6.0112      1.00000
    259      -5.9892      1.00000
    260      -5.9562      1.00000
    261      -5.9385      1.00000
    262      -5.8849      1.00000
    263      -5.8127      1.00000
    264      -5.7407      1.00000
    265      -5.7207      1.00000
    266      -5.6900      1.00000
    267      -5.6800      1.00000
    268      -5.6755      1.00000
    269      -5.6357      1.00000
    270      -5.6048      1.00000
    271      -5.5327      1.00000
    272      -5.5101      1.00000
    273      -5.4722      1.00000
    274      -5.4425      1.00000
    275      -5.3336      1.00000
    276      -5.2940      1.00000
    277      -5.2579      1.00000
    278      -5.2312      1.00000
    279      -5.1847      1.00000
    280      -5.1587      1.00000
    281      -5.1423      1.00000
    282      -5.1220      1.00000
    283      -5.0762      1.00000
    284      -5.0678      1.00000
    285      -5.0436      1.00000
    286      -5.0212      1.00000
    287      -5.0008      1.00000
    288      -4.9515      1.00000
    289      -4.9421      1.00000
    290      -4.9323      1.00000
    291      -4.8830      1.00000
    292      -4.8756      1.00000
    293      -4.8497      1.00000
    294      -4.8163      1.00000
    295      -4.8011      1.00000
    296      -4.7780      1.00000
    297      -4.7595      1.00000
    298      -4.7184      1.00000
    299      -4.6857      1.00000
    300      -4.6286      1.00000
    301      -4.6143      1.00000
    302      -4.5917      1.00000
    303      -4.5663      1.00000
    304      -4.5525      1.00000
    305      -4.5281      1.00000
    306      -4.5187      1.00000
    307      -4.4753      1.00000
    308      -4.4646      1.00000
    309      -4.4470      1.00000
    310      -4.4309      1.00000
    311      -4.4092      1.00000
    312      -4.3963      1.00000
    313      -4.3646      1.00000
    314      -4.3299      1.00000
    315      -4.3108      1.00000
    316      -4.2434      1.00000
    317      -4.2280      1.00000
    318      -4.2227      1.00000
    319      -4.1597      1.00000
    320      -4.1313      1.00000
    321      -4.1213      1.00000
    322      -4.0778      1.00000
    323      -4.0658      1.00000
    324      -4.0584      1.00000
    325      -4.0242      1.00000
    326      -3.9935      1.00000
    327      -3.9761      1.00000
    328      -3.9580      1.00000
    329      -3.9454      1.00000
    330      -3.9219      1.00000
    331      -3.9126      1.00000
    332      -3.8939      1.00000
    333      -3.8681      1.00000
    334      -3.8538      1.00000
    335      -3.8262      1.00000
    336      -3.8034      1.00000
    337      -3.7731      1.00000
    338      -3.7359      1.00000
    339      -3.7275      1.00000
    340      -3.6561      1.00000
    341      -3.6407      1.00000
    342      -3.6320      1.00000
    343      -3.6136      1.00000
    344      -3.5993      1.00000
    345      -3.5669      1.00000
    346      -3.5383      1.00000
    347      -3.5050      1.00000
    348      -3.4919      1.00000
    349      -3.4524      1.00000
    350      -3.4377      1.00000
    351      -3.4101      1.00000
    352      -3.3892      1.00000
    353      -3.3256      1.00000
    354      -3.2932      1.00000
    355      -3.2856      1.00000
    356      -3.2465      1.00000
    357      -3.2219      1.00000
    358      -3.2108      1.00000
    359      -3.1446      1.00000
    360      -3.1267      1.00000
    361      -3.1152      1.00000
    362      -3.0846      1.00000
    363      -3.0399      1.00000
    364      -3.0302      1.00000
    365      -3.0179      1.00000
    366      -2.9761      1.00000
    367      -2.9520      1.00000
    368      -2.9373      1.00000
    369      -2.8725      1.00000
    370      -2.8267      1.00000
    371      -2.8035      1.00000
    372      -2.7354      1.00000
    373      -2.5516      1.00000
    374      -2.4722      1.00000
    375      -2.2848      1.00000
    376      -2.2200      1.00000
    377      -2.1503      1.00000
    378      -2.0553      1.00000
    379      -2.0226      1.00000
    380      -1.9573      1.00000
    381       0.8313      1.00000
    382       0.8721      1.00000
    383       0.8763      1.00000
    384       0.9188      1.00000
    385       1.0652      1.00000
    386       2.8253      0.00000
    387       3.7245      0.00000
    388       4.3627      0.00000
    389       4.4827      0.00000
    390       4.8941      0.00000
    391       4.9897      0.00000
    392       5.0400      0.00000
    393       5.0928      0.00000
    394       5.1629      0.00000
    395       5.4570      0.00000
    396       5.5306      0.00000
    397       5.6304      0.00000
    398       5.7264      0.00000
    399       5.7705      0.00000
    400       5.8297      0.00000
    401       5.9138      0.00000
    402       5.9185      0.00000
    403       5.9755      0.00000
    404       6.0151      0.00000
    405       6.0469      0.00000
    406       6.0854      0.00000
    407       6.2206      0.00000
    408       6.2859      0.00000
    409       6.4897      0.00000
    410       6.5220      0.00000
    411       6.5405      0.00000
    412       6.6055      0.00000
    413       6.6732      0.00000
    414       6.7120      0.00000
    415       6.7486      0.00000
    416       6.7860      0.00000
    417       6.8413      0.00000
    418       6.8692      0.00000
    419       6.8895      0.00000
    420       6.9108      0.00000
    421       6.9276      0.00000
    422       6.9847      0.00000
    423       7.0082      0.00000
    424       7.0294      0.00000
    425       7.0544      0.00000
    426       7.0985      0.00000
    427       7.1326      0.00000
    428       7.1451      0.00000
    429       7.1858      0.00000
    430       7.2043      0.00000
    431       7.2238      0.00000
    432       7.2471      0.00000
    433       7.3011      0.00000
    434       7.3094      0.00000
    435       7.3286      0.00000
    436       7.3590      0.00000
    437       7.3627      0.00000
    438       7.3960      0.00000
    439       7.4540      0.00000
    440       7.4683      0.00000
    441       7.4876      0.00000
    442       7.5028      0.00000
    443       7.5308      0.00000
    444       7.5862      0.00000
    445       7.6026      0.00000
    446       7.6147      0.00000
    447       7.6482      0.00000
    448       7.6533      0.00000
    449       7.7210      0.00000
    450       7.7441      0.00000
    451       7.7844      0.00000
    452       7.7901      0.00000
    453       7.8189      0.00000
    454       7.8408      0.00000
    455       7.8629      0.00000
    456       7.9250      0.00000
    457       7.9342      0.00000
    458       7.9574      0.00000
    459       7.9993      0.00000
    460       8.0192      0.00000
    461       8.0407      0.00000
    462       8.0641      0.00000
    463       8.0700      0.00000
    464       8.1031      0.00000
    465       8.1194      0.00000
    466       8.1760      0.00000
    467       8.2022      0.00000
    468       8.2262      0.00000
    469       8.2596      0.00000
    470       8.2940      0.00000
    471       8.3122      0.00000
    472       8.3456      0.00000
    473       8.3728      0.00000
    474       8.3911      0.00000
    475       8.4192      0.00000
    476       8.4388      0.00000
    477       8.4897      0.00000
    478       8.5134      0.00000
    479       8.5448      0.00000
    480       8.5908      0.00000
    481       8.6248      0.00000
    482       8.6395      0.00000
    483       8.6674      0.00000
    484       8.7070      0.00000
    485       8.7362      0.00000
    486       8.7485      0.00000
    487       8.7779      0.00000
    488       8.8411      0.00000
    489       8.8455      0.00000
    490       8.9220      0.00000
    491       8.9298      0.00000
    492       8.9915      0.00000
    493       9.0047      0.00000
    494       9.0249      0.00000
    495       9.0553      0.00000
    496       9.0972      0.00000
    497       9.1079      0.00000
    498       9.1246      0.00000
    499       9.1547      0.00000
    500       9.1790      0.00000
    501       9.2004      0.00000
    502       9.2705      0.00000
    503       9.2777      0.00000
    504       9.3247      0.00000
    505       9.3748      0.00000
    506       9.3806      0.00000
    507       9.3986      0.00000
    508       9.4653      0.00000
    509       9.4704      0.00000
    510       9.5281      0.00000
    511       9.5593      0.00000
    512       9.5956      0.00000
    513       9.6514      0.00000
    514       9.6710      0.00000
    515       9.6832      0.00000
    516       9.7401      0.00000
    517       9.7970      0.00000
    518       9.8207      0.00000
    519       9.8825      0.00000
    520       9.8988      0.00000
 Fermi energy:         1.7698150205

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -139.2571      1.00000
      2    -139.2342      1.00000
      3    -139.0070      1.00000
      4    -138.7932      1.00000
      5    -138.7401      1.00000
      6    -138.1975      1.00000
      7    -138.0838      1.00000
      8    -138.0047      1.00000
      9    -112.6836      1.00000
     10    -106.8978      1.00000
     11    -106.6691      1.00000
     12    -106.3430      1.00000
     13    -106.2825      1.00000
     14    -106.1521      1.00000
     15    -106.0143      1.00000
     16    -106.0142      1.00000
     17    -105.9521      1.00000
     18    -105.5498      1.00000
     19    -105.5453      1.00000
     20    -105.4394      1.00000
     21    -105.3243      1.00000
     22    -105.3049      1.00000
     23    -105.2901      1.00000
     24     -93.5099      1.00000
     25     -93.4812      1.00000
     26     -93.4794      1.00000
     27     -93.4628      1.00000
     28     -93.4318      1.00000
     29     -93.4092      1.00000
     30     -93.2509      1.00000
     31     -93.2350      1.00000
     32     -93.1872      1.00000
     33     -93.0468      1.00000
     34     -93.0135      1.00000
     35     -92.9919      1.00000
     36     -92.9680      1.00000
     37     -92.9661      1.00000
     38     -92.9075      1.00000
     39     -92.4694      1.00000
     40     -92.4031      1.00000
     41     -92.3589      1.00000
     42     -92.3533      1.00000
     43     -92.3072      1.00000
     44     -92.2755      1.00000
     45     -92.2368      1.00000
     46     -92.2151      1.00000
     47     -92.1656      1.00000
     48     -68.6276      1.00000
     49     -68.6139      1.00000
     50     -68.5655      1.00000
     51     -66.6393      1.00000
     52     -66.6266      1.00000
     53     -66.6143      1.00000
     54     -66.4150      1.00000
     55     -66.3958      1.00000
     56     -66.3822      1.00000
     57     -66.0998      1.00000
     58     -66.0766      1.00000
     59     -66.0429      1.00000
     60     -66.0363      1.00000
     61     -66.0062      1.00000
     62     -65.9852      1.00000
     63     -65.9051      1.00000
     64     -65.8813      1.00000
     65     -65.8582      1.00000
     66     -65.7825      1.00000
     67     -65.7766      1.00000
     68     -65.7485      1.00000
     69     -65.7362      1.00000
     70     -65.7164      1.00000
     71     -65.7119      1.00000
     72     -65.7045      1.00000
     73     -65.6824      1.00000
     74     -65.6448      1.00000
     75     -65.3249      1.00000
     76     -65.3135      1.00000
     77     -65.2909      1.00000
     78     -65.2886      1.00000
     79     -65.2223      1.00000
     80     -65.2176      1.00000
     81     -65.2157      1.00000
     82     -65.1740      1.00000
     83     -65.1061      1.00000
     84     -65.0875      1.00000
     85     -65.0831      1.00000
     86     -65.0751      1.00000
     87     -65.0720      1.00000
     88     -65.0474      1.00000
     89     -65.0209      1.00000
     90     -64.9995      1.00000
     91     -64.9631      1.00000
     92     -64.9555      1.00000
     93     -25.4965      1.00000
     94     -25.3748      1.00000
     95     -25.2788      1.00000
     96     -24.6006      1.00000
     97     -24.5910      1.00000
     98     -24.5506      1.00000
     99     -24.4105      1.00000
    100     -24.3620      1.00000
    101     -24.3343      1.00000
    102     -24.2030      1.00000
    103     -24.1675      1.00000
    104     -24.1324      1.00000
    105     -23.8342      1.00000
    106     -23.6858      1.00000
    107     -23.2718      1.00000
    108     -22.9351      1.00000
    109     -22.8947      1.00000
    110     -22.8377      1.00000
    111     -22.6948      1.00000
    112     -22.6872      1.00000
    113     -22.5822      1.00000
    114     -22.4980      1.00000
    115     -22.4624      1.00000
    116     -22.4448      1.00000
    117     -22.3806      1.00000
    118     -22.3363      1.00000
    119     -22.2663      1.00000
    120     -22.2598      1.00000
    121     -22.1889      1.00000
    122     -22.1463      1.00000
    123     -22.1436      1.00000
    124     -22.0860      1.00000
    125     -22.0623      1.00000
    126     -22.0444      1.00000
    127     -22.0270      1.00000
    128     -21.9904      1.00000
    129     -21.9534      1.00000
    130     -21.9360      1.00000
    131     -21.9228      1.00000
    132     -21.8599      1.00000
    133     -21.8377      1.00000
    134     -21.8234      1.00000
    135     -21.7928      1.00000
    136     -21.7190      1.00000
    137     -21.7168      1.00000
    138     -21.6830      1.00000
    139     -21.6169      1.00000
    140     -21.5894      1.00000
    141     -21.5239      1.00000
    142     -21.5193      1.00000
    143     -21.4467      1.00000
    144     -21.4390      1.00000
    145     -21.3760      1.00000
    146     -21.3242      1.00000
    147     -21.2445      1.00000
    148     -21.2243      1.00000
    149     -21.1386      1.00000
    150     -20.9928      1.00000
    151     -20.7136      1.00000
    152     -20.6642      1.00000
    153     -20.5675      1.00000
    154     -20.5051      1.00000
    155     -20.4752      1.00000
    156     -20.4328      1.00000
    157     -20.2201      1.00000
    158     -20.2011      1.00000
    159     -20.1215      1.00000
    160     -19.8722      1.00000
    161     -19.8124      1.00000
    162     -18.5757      1.00000
    163     -18.5456      1.00000
    164     -18.4653      1.00000
    165     -13.8849      1.00000
    166     -13.5520      1.00000
    167     -13.4173      1.00000
    168     -12.6666      1.00000
    169     -12.5212      1.00000
    170     -12.4095      1.00000
    171     -12.2515      1.00000
    172     -11.7356      1.00000
    173     -11.6321      1.00000
    174     -11.5622      1.00000
    175     -11.4689      1.00000
    176     -11.3405      1.00000
    177     -11.2202      1.00000
    178     -10.9226      1.00000
    179     -10.8323      1.00000
    180     -10.6064      1.00000
    181     -10.5015      1.00000
    182     -10.4227      1.00000
    183     -10.2180      1.00000
    184     -10.0961      1.00000
    185     -10.0394      1.00000
    186     -10.0218      1.00000
    187      -9.9487      1.00000
    188      -9.8738      1.00000
    189      -9.8201      1.00000
    190      -9.7368      1.00000
    191      -9.6970      1.00000
    192      -9.6443      1.00000
    193      -9.5697      1.00000
    194      -9.5119      1.00000
    195      -9.4553      1.00000
    196      -9.4141      1.00000
    197      -9.2874      1.00000
    198      -9.2665      1.00000
    199      -9.1691      1.00000
    200      -9.1541      1.00000
    201      -9.0600      1.00000
    202      -9.0266      1.00000
    203      -8.9866      1.00000
    204      -8.9607      1.00000
    205      -8.8392      1.00000
    206      -8.7852      1.00000
    207      -8.7092      1.00000
    208      -8.6657      1.00000
    209      -8.6206      1.00000
    210      -8.6010      1.00000
    211      -8.5922      1.00000
    212      -8.5474      1.00000
    213      -8.5259      1.00000
    214      -8.4992      1.00000
    215      -8.4231      1.00000
    216      -8.3163      1.00000
    217      -8.2460      1.00000
    218      -8.1800      1.00000
    219      -8.0152      1.00000
    220      -7.7887      1.00000
    221      -7.7431      1.00000
    222      -7.7101      1.00000
    223      -7.5719      1.00000
    224      -7.4833      1.00000
    225      -7.3926      1.00000
    226      -7.3008      1.00000
    227      -7.2565      1.00000
    228      -7.1807      1.00000
    229      -7.1551      1.00000
    230      -7.0342      1.00000
    231      -6.9225      1.00000
    232      -6.8743      1.00000
    233      -6.8605      1.00000
    234      -6.7572      1.00000
    235      -6.7465      1.00000
    236      -6.6625      1.00000
    237      -6.5716      1.00000
    238      -6.5691      1.00000
    239      -6.5445      1.00000
    240      -6.5296      1.00000
    241      -6.5035      1.00000
    242      -6.4419      1.00000
    243      -6.4147      1.00000
    244      -6.3944      1.00000
    245      -6.3805      1.00000
    246      -6.3563      1.00000
    247      -6.3368      1.00000
    248      -6.2982      1.00000
    249      -6.2737      1.00000
    250      -6.2558      1.00000
    251      -6.2521      1.00000
    252      -6.2138      1.00000
    253      -6.1916      1.00000
    254      -6.1503      1.00000
    255      -6.1392      1.00000
    256      -6.1023      1.00000
    257      -6.0690      1.00000
    258      -6.0139      1.00000
    259      -5.9912      1.00000
    260      -5.9574      1.00000
    261      -5.9439      1.00000
    262      -5.8858      1.00000
    263      -5.8155      1.00000
    264      -5.7422      1.00000
    265      -5.7246      1.00000
    266      -5.7107      1.00000
    267      -5.6836      1.00000
    268      -5.6767      1.00000
    269      -5.6532      1.00000
    270      -5.6067      1.00000
    271      -5.5340      1.00000
    272      -5.5106      1.00000
    273      -5.4746      1.00000
    274      -5.4439      1.00000
    275      -5.3362      1.00000
    276      -5.2944      1.00000
    277      -5.2611      1.00000
    278      -5.2319      1.00000
    279      -5.1873      1.00000
    280      -5.1608      1.00000
    281      -5.1440      1.00000
    282      -5.1261      1.00000
    283      -5.0790      1.00000
    284      -5.0699      1.00000
    285      -5.0517      1.00000
    286      -5.0229      1.00000
    287      -5.0065      1.00000
    288      -4.9530      1.00000
    289      -4.9451      1.00000
    290      -4.9342      1.00000
    291      -4.8863      1.00000
    292      -4.8800      1.00000
    293      -4.8509      1.00000
    294      -4.8206      1.00000
    295      -4.8044      1.00000
    296      -4.7807      1.00000
    297      -4.7622      1.00000
    298      -4.7192      1.00000
    299      -4.6960      1.00000
    300      -4.6504      1.00000
    301      -4.6250      1.00000
    302      -4.6080      1.00000
    303      -4.5702      1.00000
    304      -4.5549      1.00000
    305      -4.5287      1.00000
    306      -4.5192      1.00000
    307      -4.4757      1.00000
    308      -4.4668      1.00000
    309      -4.4481      1.00000
    310      -4.4316      1.00000
    311      -4.4121      1.00000
    312      -4.3969      1.00000
    313      -4.3655      1.00000
    314      -4.3306      1.00000
    315      -4.3130      1.00000
    316      -4.2458      1.00000
    317      -4.2295      1.00000
    318      -4.2271      1.00000
    319      -4.1636      1.00000
    320      -4.1367      1.00000
    321      -4.1236      1.00000
    322      -4.0812      1.00000
    323      -4.0673      1.00000
    324      -4.0599      1.00000
    325      -4.0275      1.00000
    326      -3.9943      1.00000
    327      -3.9769      1.00000
    328      -3.9605      1.00000
    329      -3.9484      1.00000
    330      -3.9228      1.00000
    331      -3.9141      1.00000
    332      -3.8955      1.00000
    333      -3.8697      1.00000
    334      -3.8564      1.00000
    335      -3.8275      1.00000
    336      -3.8043      1.00000
    337      -3.7764      1.00000
    338      -3.7373      1.00000
    339      -3.7283      1.00000
    340      -3.6570      1.00000
    341      -3.6457      1.00000
    342      -3.6328      1.00000
    343      -3.6141      1.00000
    344      -3.6009      1.00000
    345      -3.5715      1.00000
    346      -3.5396      1.00000
    347      -3.5115      1.00000
    348      -3.4932      1.00000
    349      -3.4567      1.00000
    350      -3.4388      1.00000
    351      -3.4117      1.00000
    352      -3.3917      1.00000
    353      -3.3278      1.00000
    354      -3.2959      1.00000
    355      -3.2861      1.00000
    356      -3.2496      1.00000
    357      -3.2231      1.00000
    358      -3.2125      1.00000
    359      -3.1480      1.00000
    360      -3.1309      1.00000
    361      -3.1181      1.00000
    362      -3.0875      1.00000
    363      -3.0411      1.00000
    364      -3.0321      1.00000
    365      -3.0187      1.00000
    366      -2.9768      1.00000
    367      -2.9543      1.00000
    368      -2.9395      1.00000
    369      -2.8765      1.00000
    370      -2.8274      1.00000
    371      -2.8049      1.00000
    372      -2.7363      1.00000
    373      -2.5526      1.00000
    374      -2.4727      1.00000
    375      -2.2850      1.00000
    376      -2.2200      1.00000
    377      -2.1505      1.00000
    378      -2.0553      1.00000
    379      -2.0227      1.00000
    380      -1.9573      1.00000
    381       0.6551      1.00000
    382       0.6785      1.00000
    383       0.7019      1.00000
    384       0.7285      1.00000
    385       0.7426      1.00000
    386       1.5073      1.00000
    387       3.6242      0.00000
    388       4.3385      0.00000
    389       4.4509      0.00000
    390       4.7401      0.00000
    391       4.9102      0.00000
    392       5.0098      0.00000
    393       5.0412      0.00000
    394       5.0920      0.00000
    395       5.4173      0.00000
    396       5.4627      0.00000
    397       5.4771      0.00000
    398       5.5593      0.00000
    399       5.7443      0.00000
    400       5.7723      0.00000
    401       5.8955      0.00000
    402       5.9085      0.00000
    403       5.9617      0.00000
    404       6.0112      0.00000
    405       6.0413      0.00000
    406       6.0749      0.00000
    407       6.2089      0.00000
    408       6.2382      0.00000
    409       6.4108      0.00000
    410       6.4296      0.00000
    411       6.4977      0.00000
    412       6.5694      0.00000
    413       6.6024      0.00000
    414       6.6655      0.00000
    415       6.7246      0.00000
    416       6.7794      0.00000
    417       6.8177      0.00000
    418       6.8583      0.00000
    419       6.8627      0.00000
    420       6.8971      0.00000
    421       6.9127      0.00000
    422       6.9713      0.00000
    423       6.9861      0.00000
    424       7.0170      0.00000
    425       7.0391      0.00000
    426       7.0828      0.00000
    427       7.1177      0.00000
    428       7.1351      0.00000
    429       7.1666      0.00000
    430       7.1911      0.00000
    431       7.2054      0.00000
    432       7.2311      0.00000
    433       7.2768      0.00000
    434       7.2920      0.00000
    435       7.3207      0.00000
    436       7.3414      0.00000
    437       7.3553      0.00000
    438       7.3851      0.00000
    439       7.4373      0.00000
    440       7.4633      0.00000
    441       7.4661      0.00000
    442       7.4953      0.00000
    443       7.5157      0.00000
    444       7.5538      0.00000
    445       7.5874      0.00000
    446       7.6087      0.00000
    447       7.6323      0.00000
    448       7.6430      0.00000
    449       7.7086      0.00000
    450       7.7250      0.00000
    451       7.7725      0.00000
    452       7.7738      0.00000
    453       7.8118      0.00000
    454       7.8279      0.00000
    455       7.8584      0.00000
    456       7.8879      0.00000
    457       7.9263      0.00000
    458       7.9415      0.00000
    459       7.9879      0.00000
    460       7.9894      0.00000
    461       8.0246      0.00000
    462       8.0377      0.00000
    463       8.0556      0.00000
    464       8.0887      0.00000
    465       8.0937      0.00000
    466       8.1655      0.00000
    467       8.1956      0.00000
    468       8.2149      0.00000
    469       8.2450      0.00000
    470       8.2772      0.00000
    471       8.2945      0.00000
    472       8.3223      0.00000
    473       8.3457      0.00000
    474       8.3794      0.00000
    475       8.3996      0.00000
    476       8.4329      0.00000
    477       8.4776      0.00000
    478       8.5043      0.00000
    479       8.5280      0.00000
    480       8.5841      0.00000
    481       8.6037      0.00000
    482       8.6317      0.00000
    483       8.6506      0.00000
    484       8.6812      0.00000
    485       8.7260      0.00000
    486       8.7382      0.00000
    487       8.7648      0.00000
    488       8.8317      0.00000
    489       8.8364      0.00000
    490       8.9060      0.00000
    491       8.9183      0.00000
    492       8.9724      0.00000
    493       8.9924      0.00000
    494       9.0097      0.00000
    495       9.0420      0.00000
    496       9.0802      0.00000
    497       9.0917      0.00000
    498       9.1164      0.00000
    499       9.1447      0.00000
    500       9.1722      0.00000
    501       9.1939      0.00000
    502       9.2587      0.00000
    503       9.2737      0.00000
    504       9.3084      0.00000
    505       9.3617      0.00000
    506       9.3731      0.00000
    507       9.3829      0.00000
    508       9.4601      0.00000
    509       9.4651      0.00000
    510       9.5208      0.00000
    511       9.5459      0.00000
    512       9.5888      0.00000
    513       9.6458      0.00000
    514       9.6655      0.00000
    515       9.6701      0.00000
    516       9.7198      0.00000
    517       9.7936      0.00000
    518       9.8048      0.00000
    519       9.8767      0.00000
    520       9.8935      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
-79.972  15.777 -16.166  -0.005   0.017   0.027  -0.004   0.015
 15.777   3.760  -6.488   0.001  -0.003  -0.004   0.000  -0.002
-16.166  -6.488  15.919   0.004   0.016  -0.019   0.002   0.012
 -0.005   0.001   0.004 -72.339   0.003   0.007 -63.094   0.004
  0.017  -0.003   0.016   0.003 -72.329   0.010   0.004 -63.079
  0.027  -0.004  -0.019   0.007   0.010 -72.335   0.004   0.001
 -0.004   0.000   0.002 -63.094   0.004   0.004 -55.078   0.005
  0.015  -0.002   0.012   0.004 -63.079   0.001   0.005 -55.061
  0.023  -0.002  -0.012   0.004   0.001 -63.080   0.001  -0.005
 -0.000   0.002  -0.007   9.146  -0.018   0.027   5.511  -0.020
  0.012   0.001  -0.005  -0.018   9.090   0.080  -0.020   5.449
  0.007  -0.006   0.028   0.027   0.080   9.040   0.029   0.087
  0.006  -0.014   0.015   0.039  -0.003  -0.003   0.036  -0.003
  0.004   0.010  -0.012   0.003  -0.003  -0.003   0.002  -0.003
  0.005   0.001  -0.003   0.006   0.003  -0.024   0.006   0.002
  0.006  -0.042   0.047  -0.003   0.028   0.016  -0.003   0.026
  0.005   0.028  -0.033   0.011   0.006   0.030   0.011   0.006
 -0.025   0.007   0.028  -0.023   0.001   0.003  -0.020   0.001
  0.011  -0.004  -0.019  -0.005   0.003   0.001  -0.004   0.002
 -0.002  -0.001   0.000  -0.003  -0.005   0.015  -0.002  -0.005
 -0.065   0.019   0.081   0.001  -0.019  -0.010   0.001  -0.016
  0.038  -0.012  -0.054  -0.005  -0.003  -0.020  -0.004  -0.002
  0.042   0.017  -0.009  -0.011  -0.001   0.003  -0.014  -0.001
 -0.027  -0.013   0.007   0.014   0.002  -0.001   0.013   0.002
 -0.001  -0.001   0.001  -0.002   0.015   0.005  -0.003   0.015
  0.121   0.052  -0.029  -0.001  -0.013   0.018  -0.001  -0.015
 -0.080  -0.037   0.019  -0.003   0.002  -0.011  -0.005   0.001
  0.002   0.001  -0.002   0.016   0.004  -0.011   0.012   0.003
 -0.001  -0.001  -0.001  -0.017  -0.010   0.011  -0.013  -0.007
  0.001   0.000  -0.002   0.005   0.007  -0.000   0.004   0.006
 -0.002  -0.001  -0.001  -0.005  -0.003   0.019  -0.004  -0.002
 -0.002  -0.001  -0.000  -0.000  -0.025   0.004  -0.000  -0.019
  0.003   0.002   0.001  -0.001   0.022  -0.029  -0.001   0.017
 -0.002  -0.001   0.001   0.004  -0.005   0.022   0.003  -0.004
 -0.005  -0.002  -0.002  -0.020  -0.012   0.019  -0.026  -0.011
  0.003  -0.000   0.001   0.017   0.017  -0.025   0.025   0.019
 -0.003  -0.001  -0.001  -0.009  -0.013   0.004  -0.010  -0.014
  0.004  -0.000   0.002   0.009   0.009  -0.032   0.010   0.009
  0.004   0.000   0.001   0.004   0.035  -0.017   0.003   0.043
 -0.007   0.000  -0.002  -0.003  -0.043   0.054  -0.001  -0.047
  0.004   0.001   0.001   0.001   0.015  -0.040  -0.002   0.014
 pseudopotential strength for first ion, spin component:           2
-80.012  15.799 -16.152  -0.007   0.011   0.040  -0.006   0.009
 15.799   3.735  -6.568   0.002   0.002  -0.011   0.002   0.002
-16.152  -6.568  15.472  -0.003  -0.003   0.017  -0.002   0.000
 -0.007   0.002  -0.003 -72.412   0.015  -0.003 -63.146   0.012
  0.011   0.002  -0.003   0.015 -72.356  -0.018   0.012 -63.099
  0.040  -0.011   0.017  -0.003  -0.018 -72.344  -0.002  -0.015
 -0.006   0.002  -0.002 -63.146   0.012  -0.002 -55.120   0.010
  0.009   0.002   0.000   0.012 -63.099  -0.015   0.010 -55.081
  0.036  -0.011   0.007  -0.002  -0.015 -63.089  -0.002  -0.012
 -0.008  -0.001   0.004   9.098   0.007  -0.002   5.451   0.005
 -0.011  -0.009   0.028   0.007   9.130  -0.010   0.005   5.476
  0.049   0.009  -0.045  -0.002  -0.010   9.132  -0.000  -0.004
 -0.004   0.001  -0.013   0.040  -0.001  -0.006   0.035  -0.001
  0.016  -0.003   0.011   0.003  -0.005  -0.001   0.003  -0.004
  0.014  -0.004   0.006   0.005   0.005  -0.023   0.004   0.004
 -0.021   0.003  -0.038  -0.001   0.037   0.006  -0.001   0.030
  0.038  -0.007   0.031   0.008   0.001   0.037   0.007   0.002
 -0.002  -0.003   0.019  -0.030  -0.002   0.009  -0.029  -0.001
 -0.011   0.004  -0.013  -0.002   0.007  -0.002   0.000   0.006
 -0.014   0.003   0.002  -0.002  -0.004   0.016  -0.002  -0.001
  0.003  -0.011   0.053  -0.002  -0.038   0.009  -0.001  -0.034
 -0.023   0.011  -0.038  -0.002   0.006  -0.037  -0.002   0.004
  0.005   0.008  -0.005   0.024   0.005  -0.012   0.020   0.005
  0.007  -0.006   0.005  -0.004  -0.009   0.005  -0.004  -0.008
  0.014   0.000   0.002  -0.000  -0.002  -0.012  -0.000  -0.002
  0.008   0.025  -0.015   0.005   0.042  -0.026   0.005   0.038
  0.012  -0.018   0.014  -0.004  -0.011   0.038  -0.004  -0.011
  0.003   0.000  -0.009   0.004  -0.001   0.001   0.003  -0.001
 -0.003  -0.000   0.008  -0.003   0.001  -0.000  -0.002   0.001
  0.001   0.000  -0.004   0.001   0.001   0.001   0.001   0.000
 -0.003  -0.000   0.010  -0.001   0.001   0.001  -0.001   0.001
 -0.003  -0.000   0.009   0.001  -0.002  -0.003   0.001  -0.000
  0.006   0.000  -0.017  -0.002   0.001   0.001  -0.002  -0.000
 -0.003  -0.000   0.009   0.002   0.002   0.001   0.001   0.001
 -0.005  -0.005   0.001  -0.021   0.007  -0.006  -0.020   0.006
  0.004   0.004  -0.000   0.013  -0.006   0.003   0.013  -0.005
 -0.003  -0.002   0.001  -0.009  -0.005  -0.004  -0.008  -0.005
  0.004   0.005  -0.000   0.004  -0.013   0.001   0.004  -0.010
  0.005   0.005  -0.001  -0.004   0.007   0.011  -0.004   0.008
 -0.008  -0.009   0.001   0.013  -0.001  -0.009   0.012  -0.002
  0.005   0.005  -0.000  -0.007  -0.009  -0.007  -0.007  -0.008
 total augmentation occupancy for first ion, spin component:           1
  2.002   0.007   0.005  -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
  0.007   1.065  -0.001   0.010   0.053  -0.137  -0.011  -0.057   0.146   0.001   0.002  -0.005   0.061  -0.049  -0.003   0.191
  0.005  -0.001   0.000  -0.000  -0.001   0.002   0.000   0.001  -0.001  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.010  -0.000   2.009   0.044  -0.074  -0.029  -0.047   0.079   0.002   0.001  -0.002   0.040  -0.004   0.021  -0.023
 -0.000   0.053  -0.001   0.044   2.132  -0.197  -0.047  -0.161   0.209   0.001   0.005  -0.005  -0.021   0.017  -0.008  -0.042
  0.000  -0.137   0.002  -0.074  -0.197   2.308   0.079   0.209  -0.348  -0.002  -0.005   0.010   0.034  -0.019  -0.025   0.098
  0.000  -0.011   0.000  -0.029  -0.047   0.079   0.056   0.050  -0.084  -0.001  -0.001   0.002  -0.044   0.004  -0.023   0.025
  0.000  -0.057   0.001  -0.047  -0.161   0.209   0.050   0.196  -0.222  -0.001  -0.005   0.006   0.023  -0.018   0.008   0.045
 -0.001   0.146  -0.001   0.079   0.209  -0.348  -0.084  -0.222   0.396   0.002   0.006  -0.010  -0.037   0.021   0.027  -0.107
 -0.000   0.001  -0.000   0.002   0.001  -0.002  -0.001  -0.001   0.002   0.000   0.000  -0.000   0.002  -0.000   0.001  -0.001
 -0.000   0.002  -0.000   0.001   0.005  -0.005  -0.001  -0.005   0.006   0.000   0.000  -0.000  -0.001   0.000  -0.001  -0.001
  0.000  -0.005   0.000  -0.002  -0.005   0.010   0.002   0.006  -0.010  -0.000  -0.000   0.000   0.001  -0.001  -0.001   0.003
  0.000   0.061  -0.000   0.040  -0.021   0.034  -0.044   0.023  -0.037   0.002  -0.001   0.001   1.995   0.004  -0.001  -0.015
 -0.000  -0.049   0.000  -0.004   0.017  -0.019   0.004  -0.018   0.021  -0.000   0.000  -0.001   0.004   2.001   0.004   0.010
  0.000  -0.003   0.000   0.021  -0.008  -0.025  -0.023   0.008   0.027   0.001  -0.001  -0.001  -0.001   0.004   2.003   0.000
  0.000   0.191  -0.000  -0.023  -0.042   0.098   0.025   0.045  -0.107  -0.001  -0.001   0.003  -0.015   0.010   0.000   1.962
 -0.000  -0.136   0.000   0.047   0.042  -0.034  -0.051  -0.045   0.036   0.002   0.001  -0.001   0.008  -0.009  -0.005   0.031
  0.000  -0.004  -0.000   0.005   0.005  -0.009  -0.005  -0.005   0.010   0.000   0.000  -0.000  -0.007   0.000   0.001   0.000
 -0.000   0.001   0.000  -0.002  -0.005   0.005   0.002   0.005  -0.005  -0.000  -0.000   0.000   0.000  -0.008  -0.002   0.000
  0.000  -0.002   0.000   0.000  -0.001  -0.002  -0.000   0.001   0.002   0.000  -0.000  -0.000   0.001  -0.002  -0.008   0.001
  0.001  -0.009  -0.000   0.005   0.019  -0.024  -0.005  -0.020   0.026   0.000   0.000  -0.001   0.000   0.000   0.001  -0.009
 -0.000   0.005   0.000  -0.003  -0.010   0.018   0.003   0.011  -0.019  -0.000  -0.000   0.000   0.001   0.001   0.002   0.000
  0.000  -0.000  -0.000   0.001   0.001  -0.001  -0.001  -0.001   0.001   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000  -0.001  -0.001   0.001   0.000   0.001  -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  -0.001   0.000
  0.000  -0.001  -0.000   0.001   0.003  -0.004  -0.001  -0.003   0.004   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.001
 -0.000   0.001   0.000  -0.000  -0.001   0.003   0.000   0.002  -0.003  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000
 -0.001  -0.001   0.000  -0.004  -0.003   0.006   0.002   0.003  -0.005  -0.000  -0.000   0.000  -0.005  -0.001   0.001   0.000
  0.000  -0.000  -0.000   0.005   0.005  -0.006  -0.002  -0.004   0.005   0.000   0.000  -0.000   0.000  -0.004   0.000  -0.001
 -0.000  -0.001   0.000  -0.001  -0.002   0.000   0.000   0.001  -0.001  -0.000  -0.000   0.000   0.003   0.002   0.001   0.000
  0.001  -0.000  -0.000   0.002   0.005  -0.009  -0.001  -0.004   0.006   0.000   0.000  -0.000  -0.001  -0.001   0.000   0.003
  0.001   0.000  -0.000   0.001   0.008  -0.004  -0.001  -0.005   0.004   0.000   0.000  -0.000  -0.001   0.001  -0.004   0.000
 -0.001   0.000   0.000  -0.002  -0.009   0.014   0.002   0.007  -0.010  -0.000  -0.000   0.000  -0.000  -0.001   0.000  -0.003
  0.001   0.000  -0.000  -0.001   0.003  -0.008  -0.000  -0.003   0.005   0.000   0.000  -0.000  -0.002  -0.001  -0.002  -0.001
 -0.000   0.000   0.000  -0.001  -0.000   0.001   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   0.001   0.001  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.001   0.000  -0.000
 -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.000   0.000   0.001  -0.001  -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   0.002  -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  -0.001   0.002   0.000   0.000  -0.001  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.001
  0.000  -0.000  -0.000  -0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -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   0.001
 -0.000  -0.781   0.001  -0.055  -0.154   0.308   0.059   0.168  -0.335  -0.002  -0.005   0.009   0.061  -0.049  -0.015   0.189
  0.000   0.001  -0.000   0.000   0.000  -0.001  -0.000  -0.000   0.001   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.001
 -0.000  -0.055   0.000  -0.008  -0.010   0.020   0.007   0.013  -0.023  -0.000  -0.000   0.000   0.050  -0.024   0.002   0.009
 -0.000  -0.154   0.000  -0.010  -0.035   0.056   0.013   0.041  -0.067  -0.000  -0.001   0.001   0.009  -0.017  -0.021   0.081
  0.000   0.308  -0.001   0.020   0.056  -0.111  -0.023  -0.067   0.127   0.000   0.001  -0.003  -0.024   0.011  -0.019  -0.067
  0.000   0.059  -0.000   0.007   0.013  -0.023  -0.005  -0.016   0.028   0.000   0.000  -0.001  -0.054   0.026  -0.002  -0.009
  0.000   0.168  -0.000   0.013   0.041  -0.067  -0.016  -0.048   0.079   0.000   0.001  -0.002  -0.010   0.018   0.023  -0.088
 -0.000  -0.335   0.001  -0.023  -0.067   0.127   0.028   0.079  -0.145  -0.001  -0.002   0.004   0.027  -0.012   0.020   0.073
 -0.000  -0.002   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.001  -0.000  -0.000   0.000   0.002  -0.001   0.000   0.000
 -0.000  -0.005   0.000  -0.000  -0.001   0.001   0.000   0.001  -0.002  -0.000  -0.000   0.000   0.000  -0.001  -0.001   0.003
  0.000   0.009  -0.000   0.000   0.001  -0.003  -0.001  -0.002   0.004   0.000   0.000  -0.000  -0.001   0.000  -0.001  -0.003
  0.000   0.061  -0.000   0.050   0.009  -0.024  -0.054  -0.010   0.027   0.002   0.000  -0.001   0.002   0.003   0.001  -0.012
 -0.000  -0.049   0.000  -0.024  -0.017   0.011   0.026   0.018  -0.012  -0.001  -0.001   0.000   0.003   0.002  -0.001   0.010
 -0.000  -0.015   0.000   0.002  -0.021  -0.019  -0.002   0.023   0.020   0.000  -0.001  -0.001   0.001  -0.001   0.005   0.003
  0.001   0.189  -0.001   0.009   0.081  -0.067  -0.009  -0.088   0.073   0.000   0.003  -0.003  -0.012   0.010   0.003  -0.032
 -0.000  -0.138   0.001  -0.003  -0.023   0.073   0.003   0.025  -0.080  -0.000  -0.001   0.003   0.009  -0.008  -0.002   0.028
  0.000  -0.004   0.000  -0.001  -0.001   0.001   0.001   0.001  -0.001  -0.000  -0.000   0.000  -0.008   0.002  -0.001   0.001
 -0.000   0.003  -0.000   0.001   0.001  -0.001  -0.000  -0.001   0.001   0.000   0.000  -0.000   0.002  -0.007  -0.000  -0.001
 -0.000   0.002  -0.000   0.000   0.001  -0.000  -0.000  -0.001   0.001   0.000   0.000  -0.000  -0.001  -0.000  -0.009   0.001
  0.001  -0.012   0.000  -0.001  -0.003   0.004   0.001   0.002  -0.004  -0.000  -0.000   0.000   0.001  -0.000   0.001  -0.006
 -0.000   0.008  -0.000   0.000   0.001  -0.003  -0.000  -0.001   0.003   0.000   0.000  -0.000  -0.001   0.002   0.002  -0.001
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.001   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  -0.001  -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
 -0.001  -0.001   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   0.001
  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  -0.001
  0.000   0.002  -0.000  -0.003   0.001   0.000  -0.000  -0.001   0.001  -0.000   0.000  -0.000  -0.004   0.000  -0.000  -0.001
 -0.000  -0.002   0.000   0.003   0.000   0.000   0.000   0.001  -0.001  -0.000  -0.000   0.000   0.002  -0.004  -0.000   0.001
  0.000   0.001  -0.000  -0.001  -0.001  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.001   0.002   0.001  -0.000
 -0.001  -0.003   0.000   0.000  -0.001  -0.001   0.000   0.001  -0.001  -0.000  -0.000   0.000   0.000  -0.001   0.002   0.003
 -0.000  -0.003   0.000  -0.001   0.003   0.002   0.000   0.001  -0.001  -0.000  -0.000   0.000   0.000  -0.000  -0.004   0.003
  0.001   0.004  -0.000   0.001  -0.001   0.001  -0.000  -0.001   0.002   0.000   0.000  -0.000  -0.001  -0.000   0.000  -0.005
 -0.000  -0.002   0.000  -0.002  -0.001  -0.002   0.000   0.001  -0.001  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.001
  0.000   0.000  -0.000  -0.001   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.001   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   0.001   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  -0.001
 -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


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


    FORLOC:  cpu time      0.0047: real time      0.0047
    FORNL :  cpu time      0.2436: real time      0.2441
    STRESS:  cpu time      2.6724: real time      2.6787
    FORCOR:  cpu time      0.3875: real time      0.3884
    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  1030.72732  1030.72732  1030.72732
  Ewald    -847.74817   -49.65190 -7408.27722 -1115.34085 -1703.71488 -3167.42892
  Hartree 22049.58043 22872.61636 16559.37392 -1035.42557 -1606.04817 -2929.33862
  E(xc)   -4579.26333 -4579.80200 -4579.57974     0.52176     0.06285     0.25613
  Local  -36629.77975-38244.53556-24566.71932  2139.19301  3310.37012  6092.86111
  n-local   430.34695   435.17585   420.43011    -3.94877    -0.50992    -2.52292
  augment  3756.86423  3755.64218  3754.99441     2.69447    -0.17644     1.19072
  Kinetic 14789.32781 14779.64064 14788.96398    12.23099     0.02881     4.89457
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.05548    -0.18711    -0.08654    -0.07496     0.01237    -0.08792
  in kB       0.04003    -0.13499    -0.06243    -0.05408     0.00892    -0.06343
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2220.80
      direct lattice vectors                 reciprocal lattice vectors
    13.884463861  0.035992749  0.095931503     0.071920663  0.041413817 -0.000734347
    -6.912330874 12.004054124 -0.007786396    -0.000213390  0.083182102 -0.000324655
     0.105797382  0.052202409 13.305581584    -0.000518663 -0.000249910  0.075161534

  length of vectors
    13.884841916 13.851992426 13.306104594     0.082995333  0.083183009  0.075163739


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.105E+04 0.254E+03 -.235E+03   0.106E+04 -.255E+03 0.233E+03   -.714E+01 0.106E+01 0.231E+01
   -.338E+01 -.121E+03 -.342E+03   0.139E+02 0.122E+03 0.342E+03   -.105E+02 -.820E+00 0.793E+00
   -.123E+03 -.317E+03 -.173E+03   0.128E+03 0.325E+03 0.175E+03   -.465E+01 -.775E+01 -.227E+01
   0.594E+01 -.147E+03 -.377E+03   -.131E+02 0.141E+03 0.378E+03   0.712E+01 0.613E+01 -.928E+00
   -.333E+03 0.143E+02 -.256E+03   0.322E+03 -.144E+02 0.254E+03   0.111E+02 0.876E-01 0.280E+01
   0.243E+03 0.710E+01 0.308E+03   -.253E+03 -.664E+01 -.310E+03   0.940E+01 -.445E+00 0.237E+01
   0.209E+03 -.973E+02 0.321E+03   -.218E+03 0.978E+02 -.322E+03   0.857E+01 -.523E+00 0.803E+00
   0.281E+03 0.164E+03 0.410E+03   -.276E+03 -.154E+03 -.407E+03   -.560E+01 -.973E+01 -.334E+01
   0.456E+02 0.251E+03 0.303E+03   -.416E+02 -.241E+03 -.302E+03   -.401E+01 -.987E+01 -.101E+01
   -.118E+03 -.196E+03 -.186E+03   0.112E+03 0.204E+03 0.188E+03   0.568E+01 -.883E+01 -.184E+01
   0.309E+03 0.547E+02 -.242E+03   -.306E+03 -.554E+02 0.245E+03   -.324E+01 0.645E+00 -.315E+01
   -.105E+03 -.345E+03 0.227E+03   0.109E+03 0.342E+03 -.232E+03   -.389E+01 0.385E+01 0.453E+01
   0.242E+03 0.141E+02 -.109E+03   -.241E+03 -.199E+02 0.111E+03   -.106E+01 0.580E+01 -.227E+01
   0.794E+02 -.180E+03 0.166E+03   -.911E+02 0.181E+03 -.170E+03   0.117E+02 -.890E+00 0.394E+01
   -.160E+03 -.243E+03 0.241E+03   0.170E+03 0.239E+03 -.248E+03   -.954E+01 0.419E+01 0.640E+01
   0.172E+03 -.109E+03 0.263E+03   -.182E+03 0.114E+03 -.269E+03   0.974E+01 -.452E+01 0.520E+01
   0.173E+03 -.395E+02 0.278E+03   -.173E+03 0.441E+02 -.280E+03   -.109E+00 -.458E+01 0.178E+01
   0.176E+03 -.732E+02 -.131E+03   -.180E+03 0.679E+02 0.135E+03   0.412E+01 0.518E+01 -.395E+01
   -.126E+03 0.223E+03 -.201E+03   0.125E+03 -.220E+03 0.201E+03   0.718E+00 -.361E+01 0.370E+00
   -.150E+02 -.194E+03 -.279E+03   0.170E+02 0.204E+03 0.284E+03   -.198E+01 -.100E+02 -.556E+01
   0.108E+03 0.197E+03 0.149E+03   -.107E+03 -.197E+03 -.149E+03   -.129E+01 0.624E+00 0.266E+00
   -.429E+02 0.899E+02 -.379E+02   0.412E+02 -.883E+02 0.374E+02   0.178E+01 -.161E+01 0.521E+00
   -.217E+02 -.225E+03 -.206E+03   0.218E+02 0.236E+03 0.212E+03   -.834E-01 -.108E+02 -.547E+01
   0.164E+02 0.123E+03 0.105E+03   -.173E+02 -.116E+03 -.102E+03   0.865E+00 -.655E+01 -.338E+01
   -.101E+03 0.792E+01 -.929E+02   0.993E+02 -.459E+01 0.897E+02   0.190E+01 -.346E+01 0.332E+01
   -.850E+01 -.273E+02 0.355E+02   0.716E+01 0.285E+02 -.341E+02   0.140E+01 -.125E+01 -.154E+01
   -.334E+01 0.136E+03 0.958E+02   0.979E-01 -.134E+03 -.944E+02   0.345E+01 -.141E+01 -.147E+01
   -.359E+02 0.768E+02 0.810E+02   0.377E+02 -.713E+02 -.784E+02   -.188E+01 -.572E+01 -.272E+01
   -.977E+02 -.583E+01 -.118E+03   0.927E+02 0.889E+01 0.115E+03   0.527E+01 -.322E+01 0.326E+01
   -.122E+03 0.544E+02 -.831E+02   0.116E+03 -.504E+02 0.793E+02   0.562E+01 -.415E+01 0.404E+01
   0.117E+03 0.144E+01 0.785E+02   -.117E+03 -.178E+01 -.781E+02   0.158E-01 0.292E+00 -.673E+00
   -.151E+03 -.228E+02 0.686E+02   0.151E+03 0.196E+02 -.662E+02   -.848E-01 0.334E+01 -.249E+01
   0.112E+03 0.105E+03 -.103E+03   -.112E+03 -.107E+03 0.100E+03   0.527E+00 0.209E+01 0.236E+01
   0.539E+02 -.639E+02 -.112E+03   -.545E+02 0.649E+02 0.112E+03   0.520E+00 -.960E+00 -.281E+00
   0.361E+02 0.825E+02 -.717E+02   -.325E+02 -.817E+02 0.706E+02   -.381E+01 -.776E+00 0.123E+01
   -.138E+03 -.629E+02 0.100E+03   0.138E+03 0.572E+02 -.976E+02   -.101E+00 0.601E+01 -.286E+01
   0.106E+03 0.111E+03 0.173E+02   -.103E+03 -.113E+03 -.190E+02   -.294E+01 0.174E+01 0.178E+01
   -.120E+03 0.120E+03 -.310E+03   0.137E+03 -.103E+03 0.337E+03   -.166E+02 -.169E+02 -.266E+02
   0.119E+02 0.218E+03 -.383E+03   -.366E+01 -.213E+03 0.414E+03   -.831E+01 -.487E+01 -.308E+02
   0.161E+03 -.218E+03 -.345E+03   -.172E+03 0.232E+03 0.358E+03   0.107E+02 -.137E+02 -.132E+02
   -.116E+03 0.689E+01 0.327E+03   0.113E+03 0.204E+02 -.351E+03   0.341E+01 -.274E+02 0.243E+02
   0.217E+03 -.253E+03 0.379E+03   -.226E+03 0.273E+03 -.394E+03   0.868E+01 -.198E+02 0.147E+02
   0.592E+02 -.242E+03 -.266E+03   -.720E+02 0.259E+03 0.278E+03   0.128E+02 -.170E+02 -.117E+02
   -.164E+03 -.204E+02 0.284E+03   0.160E+03 0.469E+02 -.307E+03   0.355E+01 -.265E+02 0.236E+02
   -.866E+02 -.187E+03 -.210E+03   0.631E+02 0.203E+03 0.224E+03   0.235E+02 -.160E+02 -.134E+02
   0.152E+03 -.109E+03 0.159E+03   -.177E+03 0.993E+02 -.167E+03   0.250E+02 0.925E+01 0.826E+01
   0.126E+03 -.195E+03 0.336E+03   -.133E+03 0.213E+03 -.349E+03   0.733E+01 -.183E+02 0.134E+02
   -.360E+02 0.129E+03 -.224E+03   0.454E+02 -.119E+03 0.254E+03   -.937E+01 -.103E+02 -.300E+02
   -.138E+03 0.338E+02 0.310E+03   0.138E+03 -.121E+02 -.335E+03   -.461E+00 -.216E+02 0.254E+02
   0.492E+02 0.998E+02 -.322E+03   -.700E+02 -.844E+02 0.347E+03   0.208E+02 -.154E+02 -.247E+02
   -.159E+03 0.116E+03 0.341E+03   0.146E+03 -.118E+03 -.371E+03   0.126E+02 0.245E+01 0.298E+02
   0.244E+02 0.102E+03 -.302E+03   -.438E+02 -.849E+02 0.329E+03   0.195E+02 -.170E+02 -.269E+02
   0.142E+03 0.180E+03 0.292E+03   -.123E+03 -.184E+03 -.319E+03   -.189E+02 0.473E+01 0.269E+02
   0.176E+03 0.425E+02 -.283E+03   -.175E+03 -.645E+02 0.302E+03   -.700E+00 0.221E+02 -.190E+02
   -.186E+03 0.607E+02 0.348E+03   0.173E+03 -.627E+02 -.378E+03   0.135E+02 0.193E+01 0.303E+02
   -.208E+03 -.407E+03 0.759E+02   0.218E+03 0.428E+03 -.809E+02   -.979E+01 -.204E+02 0.508E+01
   0.533E+02 -.324E+03 0.203E+02   -.396E+02 0.343E+03 -.434E+02   -.138E+02 -.189E+02 0.232E+02
   0.375E+03 0.327E+02 -.105E+03   -.402E+03 -.130E+02 0.106E+03   0.275E+02 -.198E+02 -.170E+01
   -.178E+03 0.290E+03 0.329E+02   0.198E+03 -.323E+03 -.368E+02   -.199E+02 0.331E+02 0.391E+01
   -.120E+03 -.504E+03 0.773E+02   0.123E+03 0.528E+03 -.819E+02   -.222E+01 -.248E+02 0.458E+01
   0.449E+03 -.110E+03 -.438E+02   -.471E+03 0.122E+03 0.508E+02   0.227E+02 -.128E+02 -.709E+01
   -.202E+03 0.198E+03 -.149E+02   0.222E+03 -.230E+03 0.117E+02   -.205E+02 0.316E+02 0.325E+01
   0.445E+03 -.162E+03 -.911E+01   -.469E+03 0.173E+03 0.128E+02   0.239E+02 -.110E+02 -.376E+01
   -.186E+03 0.346E+03 -.434E+02   0.185E+03 -.381E+03 0.375E+02   0.729E+00 0.347E+02 0.595E+01
   0.213E+03 -.390E+03 0.226E+02   -.224E+03 0.410E+03 -.232E+02   0.105E+02 -.193E+02 0.672E+00
   -.218E+03 0.356E+02 -.291E+03   0.239E+03 -.427E+02 0.300E+03   -.208E+02 0.707E+01 -.889E+01
   0.272E+03 -.244E+03 -.681E+01   -.270E+03 0.275E+03 0.181E+02   -.174E+01 -.315E+02 -.113E+02
   0.191E+03 -.382E+03 -.412E+02   -.203E+03 0.401E+03 0.423E+02   0.117E+02 -.194E+02 -.112E+01
   -.319E+03 -.900E+02 -.876E+02   0.351E+03 0.979E+02 0.107E+03   -.320E+02 -.794E+01 -.195E+02
   -.414E+03 0.721E+02 -.192E+03   0.443E+03 -.582E+02 0.201E+03   -.288E+02 -.140E+02 -.956E+01
   0.209E+03 0.376E+03 0.279E+03   -.237E+03 -.394E+03 -.289E+03   0.282E+02 0.181E+02 0.943E+01
   0.203E+03 0.305E+03 0.987E+02   -.236E+03 -.317E+03 -.102E+03   0.327E+02 0.119E+02 0.378E+01
   0.804E+02 0.386E+03 0.155E+03   -.106E+03 -.408E+03 -.160E+03   0.252E+02 0.214E+02 0.465E+01
   -.477E+02 -.858E+02 -.363E+03   0.260E+02 0.889E+02 0.389E+03   0.219E+02 -.315E+01 -.267E+02
   -.116E+03 -.958E+02 -.514E+03   0.127E+03 0.994E+02 0.540E+03   -.110E+02 -.356E+01 -.263E+02
   0.208E+03 0.616E+02 -.357E+03   -.207E+03 -.846E+02 0.384E+03   -.113E+01 0.231E+02 -.272E+02
   0.204E+03 0.259E+03 0.319E+03   -.191E+03 -.278E+03 -.339E+03   -.131E+02 0.189E+02 0.195E+02
   -.174E+03 -.157E+03 0.315E+03   0.195E+03 0.146E+03 -.341E+03   -.211E+02 0.114E+02 0.261E+02
   0.218E+03 0.123E+03 -.170E+03   -.219E+03 -.148E+03 0.197E+03   0.129E+01 0.250E+02 -.271E+02
   0.523E+02 0.136E+03 0.267E+03   -.305E+02 -.146E+03 -.285E+03   -.219E+02 0.104E+02 0.186E+02
   0.120E+03 0.107E+02 -.320E+03   -.117E+03 -.323E+02 0.347E+03   -.245E+01 0.216E+02 -.264E+02
   -.570E+02 0.996E+02 0.219E+03   0.517E+02 -.770E+02 -.242E+03   0.534E+01 -.227E+02 0.226E+02
   -.145E+03 -.139E+03 0.345E+03   0.166E+03 0.125E+03 -.373E+03   -.210E+02 0.140E+02 0.282E+02
   -.145E+03 -.107E+03 -.449E+03   0.154E+03 0.105E+03 0.474E+03   -.895E+01 0.198E+01 -.248E+02
   0.152E+03 0.275E+03 0.305E+03   -.141E+03 -.293E+03 -.324E+03   -.109E+02 0.179E+02 0.196E+02
   0.133E+03 0.689E+02 0.510E+03   -.138E+03 -.779E+02 -.536E+03   0.438E+01 0.909E+01 0.257E+02
   -.205E+03 -.138E+03 -.381E+03   0.212E+03 0.119E+03 0.403E+03   -.619E+01 0.190E+02 -.227E+02
   0.126E+03 0.365E+02 0.496E+03   -.131E+03 -.438E+02 -.522E+03   0.493E+01 0.729E+01 0.264E+02
   0.602E+02 -.830E+02 0.352E+03   -.741E+02 0.679E+02 -.379E+03   0.140E+02 0.151E+02 0.279E+02
   -.973E+02 0.132E+03 -.264E+03   0.117E+03 -.117E+03 0.280E+03   -.196E+02 -.152E+02 -.161E+02
   -.328E+03 -.112E+02 -.304E+03   0.338E+03 -.813E+01 0.327E+03   -.103E+02 0.194E+02 -.230E+02
   0.417E+02 -.386E+02 0.493E+02   -.363E+02 0.299E+02 -.256E+02   -.544E+01 0.876E+01 -.237E+02
   0.192E+02 0.134E+02 0.977E+01   -.137E+02 -.222E+02 -.130E+02   -.550E+01 0.879E+01 0.313E+01
   0.199E+03 0.228E+03 0.466E+02   -.210E+03 -.238E+03 -.206E+02   0.113E+02 0.988E+01 -.261E+02
   -.246E+03 -.121E+03 -.680E+02   0.256E+03 0.126E+03 0.413E+02   -.977E+01 -.425E+01 0.267E+02
   0.168E+03 0.208E+03 0.104E+03   -.177E+03 -.212E+03 -.781E+02   0.831E+01 0.418E+01 -.257E+02
   0.142E+03 0.164E+03 0.591E+02   -.154E+03 -.174E+03 -.350E+02   0.121E+02 0.938E+01 -.242E+02
   -.258E+03 -.145E+01 0.167E+02   0.280E+03 0.423E+01 0.334E+01   -.218E+02 -.278E+01 -.200E+02
   -.248E+03 -.560E+02 -.320E+02   0.255E+03 0.604E+02 0.340E+01   -.697E+01 -.447E+01 0.287E+02
   -.352E+01 -.413E+02 0.321E+02   0.892E+01 0.314E+02 -.311E+02   -.543E+01 0.993E+01 -.944E+00
   0.145E+03 0.582E+02 -.642E+02   -.137E+03 -.590E+02 0.378E+02   -.782E+01 0.819E+00 0.265E+02
   -.286E+02 0.171E+03 0.411E+02   0.399E+02 -.183E+03 -.405E+02   -.114E+02 0.122E+02 -.733E+00
   0.190E+03 0.502E+02 -.541E+00   -.188E+03 -.512E+02 -.245E+02   -.272E+01 0.964E+00 0.252E+02
   0.103E+03 0.114E+02 -.552E+02   -.101E+03 -.118E+02 0.303E+02   -.237E+01 0.427E+00 0.249E+02
   -.144E+03 0.265E+03 -.665E+02   0.153E+03 -.288E+03 0.454E+02   -.872E+01 0.231E+02 0.212E+02
   -.230E+03 0.298E+03 0.113E+02   0.241E+03 -.314E+03 -.115E+02   -.114E+02 0.164E+02 0.134E+00
   -.138E+03 -.117E+03 0.321E+02   0.136E+03 0.113E+03 -.533E+01   0.135E+01 0.442E+01 -.268E+02
   -.356E+02 -.133E+03 -.144E+03   0.360E+02 0.139E+03 0.122E+03   -.382E+00 -.560E+01 0.214E+02
   -.127E+03 -.128E+03 0.740E+02   0.127E+03 0.124E+03 -.455E+02   0.925E+00 0.409E+01 -.287E+02
 -----------------------------------------------------------------------------------------------
   -.650E+01 0.213E+02 -.327E+00   -.125E-11 -.796E-12 0.140E-11   0.663E+01 -.214E+02 0.754E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.20198      3.76167      9.73216         0.027451      0.028593      0.232400
     -1.49636     10.50580     10.46558         0.009976     -0.014804      0.030037
      5.39053      6.66073      6.02316         0.039926     -0.034912      0.001704
      1.75298      5.46938     10.33795        -0.001038      0.016830      0.057920
      8.55275      1.56872      6.11535        -0.009861     -0.011633      0.011356
     -1.41523     10.72905      7.30151        -0.030634      0.016607      0.028754
      5.38421      6.61126      2.84598         0.042804      0.003552      0.012811
      1.52464      5.53431      7.19689         0.000494     -0.050077      0.027590
      8.52198      1.40797      3.00686        -0.025475     -0.024250     -0.011896
     -1.45307      2.68999      1.57823         0.021523      0.016524     -0.021609
     -1.40546      5.41890     10.47484         0.007821      0.003275      0.025541
      3.03257      8.24104      7.14905         0.011314      0.001208     -0.037845
      5.41036      1.56172      6.24119         0.012112      0.021929     -0.052490
     10.88498      0.19552     11.78015         0.038152     -0.003578      0.040452
     10.01796      4.17493      2.80415        -0.017295     -0.005858     -0.031473
     -2.94419      8.12701      7.13942        -0.024281      0.007478     -0.017550
      4.05823      3.92480      2.75553         0.024428      0.033554      0.008029
      5.29103      9.40057      1.67014        -0.003041     -0.033575     -0.020224
     -3.67698     11.92476      1.52731        -0.012960     -0.008227      0.001996
      1.49923     10.80732     10.64984         0.001809      0.007044      0.005073
      8.52743      9.29968     11.84097        -0.002605     -0.024358     -0.000639
      1.72593      2.75252     11.70361        -0.000919     -0.020927      0.012993
      8.42284      6.72447      6.23120         0.021219      0.005413     -0.008868
     -1.50493      5.36295      7.26804        -0.055299      0.018454     -0.003735
      8.46756      9.31877      1.63425         0.057595      0.017676     -0.004980
     -3.75880     12.00524     11.69333         0.007433      0.025390     -0.092322
      5.48620      1.21236      3.01268         0.043817     -0.051635     -0.045627
      5.40318      9.44044     11.77026        -0.037492     -0.024557      0.023469
      3.15747      8.16734     10.38884         0.022140     -0.015307     -0.047013
     10.11465      4.13591      6.06171        -0.023068     -0.013189      0.040727
     -1.28956      2.65184     11.66650        -0.037691     -0.070254     -0.164358
      1.58154     10.90729      7.38798         0.008608     -0.026813     -0.006689
     -3.02676      7.96154     10.38388         0.015720      0.052624      0.006546
      1.58498      2.56341      1.63474        -0.099895      0.008305      0.070792
     10.85839      0.11810      1.72949        -0.021184     -0.028536      0.045543
      8.37901      6.72273      2.96315        -0.003383      0.003410      0.058684
      3.79678      4.11928      5.98837         0.030827     -0.061489     -0.048393
     11.66715      1.25491      2.32228         0.003642      0.034856      0.001560
     -2.24616      9.14959     11.03915        -0.022158     -0.019627      0.021229
      0.24947      5.80624     10.73403         0.034713     -0.046185      0.014117
     -1.96496      6.66848      6.69631         0.004424     -0.032373     -0.004705
      1.82557      7.02946      6.79350         0.008413      0.022212     -0.033238
      7.08018      2.02365      6.46136         0.000272     -0.007930      0.009920
      4.92496     10.76686     11.24552        -0.028698      0.056477     -0.005095
      7.02871      9.68085      1.92698        -0.055841      0.021614      0.031604
     -4.81421     10.90787     11.54271        -0.020616     -0.038389      0.000667
      8.85903      2.88893      2.58125         0.004249      0.029129     -0.041603
      4.56113      5.30926      6.58722        -0.000666      0.004854      0.016201
      5.04314      2.51929      2.36544        -0.031429      0.055200      0.003150
      2.27453      9.21171     11.00949        -0.020669      0.030199      0.042658
      0.17745     10.81620      6.75808        -0.000669     -0.023601      0.001603
      9.26181      5.18949      6.70455         0.000922     -0.000505      0.009237
      0.11903      2.59783     11.05656        -0.016310      0.016792     -0.057638
      2.16925      1.19316      2.01602         0.000339      0.003413     -0.012689
      6.99016      6.67780      2.31461        -0.004940     -0.003564      0.005078
     11.52518      4.07248      2.08265        -0.028244      0.009912     -0.000384
     -2.56250     11.71835     10.76164        -0.018690      0.020227      0.019732
     -1.92615      3.99576     11.31146        -0.044405      0.014060      0.021869
     -2.28658      4.17277      6.55581         0.018141      0.020337      0.012264
      4.50055      7.93235      6.35012         0.004932      0.000279     -0.009239
      4.88703      0.16639      7.07301        -0.000431      0.053139     -0.043468
      4.61131      8.27208     11.02588        -0.002853     -0.007723      0.020415
      4.74508      8.00940      2.46693         0.007235     -0.013290     -0.009659
      4.73561      0.03179      2.40303        -0.025889     -0.012273      0.006839
     -4.52930      7.98973      6.61777         0.013680     -0.001120      0.014241
      2.43245      4.18716     11.02807         0.025147     -0.044687     -0.021698
      2.42986      3.67512      2.23422         0.045887      0.028977      0.019037
      9.30453      0.08660     11.25327        -0.030842     -0.026517     -0.022025
      8.95178      8.16805      2.60651         0.000162      0.011323     -0.007491
      9.06848      0.30395      7.03308         0.019198     -0.003398      0.000843
      2.29606      4.37371      6.31613        -0.028195     -0.004808      0.005028
     -4.49532      8.14036     10.75444         0.004977      0.002933      0.009732
      9.37210      0.26644      2.18760         0.017508      0.014723     -0.033491
      0.18065      2.66275      2.19628         0.125087     -0.010594     -0.050029
     -0.12881     10.69869     11.20896         0.026312      0.006260      0.021361
     -2.48998      6.68428     10.99539         0.020169     -0.022870      0.019802
     -0.04152      5.08722      6.88217         0.058355      0.008403     -0.044797
      2.46644      9.85673      6.75465        -0.014447      0.029479     -0.019867
      4.25235      2.83412      6.63893         0.012912      0.028996     -0.004475
      6.84980      9.18120     11.41177         0.015617     -0.010026     -0.032371
      4.43691     10.78897      2.26431         0.002776     -0.012600     -0.020646
      2.60072      1.32345     11.23524        -0.000494     -0.042506     -0.009468
      9.27627      5.71072      2.31712         0.012525     -0.008752     -0.047144
      6.79834      6.62532      6.73787        -0.040550     -0.000774     -0.007731
      6.97904      0.97742      2.65821        -0.038731      0.029150     -0.003266
     -2.09183      9.50324      6.57196         0.041935      0.024483     -0.003060
      2.71242      6.75515     10.78728        -0.003198     -0.017735      0.059224
      4.73761      5.35438      2.13171        -0.002905      0.014641      0.008933
     11.75972      1.56705     11.16015         0.045186      0.051299      0.031713
     -4.47264     10.41131      1.86116        -0.019161     -0.017248     -0.005096
      9.67124      2.72646      6.50835        -0.016079     -0.004269      0.002116
     -1.18578      2.47824     13.16752        -0.028402     -0.008102      0.075054
     -1.33218     10.40941      8.88879         0.033067     -0.038924     -0.060105
     -1.70765      5.18023      8.74629         0.026748      0.023099      0.007442
      3.31261      8.27807      8.90010        -0.013824     -0.003098     -0.012527
      5.29403      1.24556      4.50813         0.016049      0.009639     -0.008092
      5.15287      9.26130     13.25018        -0.001511      0.017296     -0.056669
     -3.24384     12.04947     13.12392        -0.009519      0.016376      0.049893
     10.21837      4.24466      4.57783        -0.002905      0.002362     -0.017644
      5.51027      6.40737      4.43220        -0.005937     -0.005372      0.069126
     -2.81981      7.99550      8.89823         0.010120     -0.015302     -0.016767
      1.87200      5.26024      8.73652        -0.083995      0.054114     -0.078979
      3.94692      4.04006      4.49462        -0.000948     -0.000330      0.048437
     10.90325      0.11563      0.22106         0.019487     -0.010387      0.002090
      8.63424      8.80051      0.21493         0.006180      0.000831      0.036130
      8.78017      1.14412      4.58165        -0.013785      0.009678      0.022752
      1.51761     10.77495      8.87948        -0.008579      0.006614      0.004642
      1.59966      2.71638      0.11987        -0.009563     -0.027172     -0.008632
      8.36513      6.62414      4.45149        -0.029333     -0.005211     -0.062654
 -----------------------------------------------------------------------------------
    total drift:                                0.136071     -0.035050     -0.251474


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1006.20817890 eV

  energy  without entropy=    -1006.20817890  energy(sigma->0) =    -1006.20817890
 
 d Force = 0.8150304E-03[ 0.893E-03, 0.737E-03]  d Energy = 0.1055879E-02-0.241E-03
 d Force = 0.3464419E+01[ 0.346E+01, 0.347E+01]  d Ewald  = 0.4017649E+01-0.553E+00


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


    POTLOK:  cpu time      2.1887: real time      2.1938


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


 stress matrix after NEB project (eV)
      0.05548     -0.07500     -0.08792
     -0.07496     -0.18711      0.01469
     -0.08693      0.01237     -0.08654
  FORCES: max atom, RMS     0.235755    0.056820
  FORCE total and by dimension    0.593220    0.232400
  Stress total and by dimension    0.269215    0.187110


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


    WAVPRE:  cpu time     10.4838: real time     10.5666
    FEWALD:  cpu time      0.0018: real time      0.0018
    GENKIN:  cpu time      0.0029: real time      0.0029

 real space projection operators:
  total allocation   :      43099.48 KBytes
  max/ min on nodes  :       1522.53        918.38

    ORTHCH:  cpu time      0.1581: real time      0.1585
    POTLOK:  cpu time      2.2129: real time      2.2181
    EDDIAG:  cpu time      0.4916: real time      0.4928
     LOOP+:  cpu time    317.8412: real time    318.7953


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




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


    TRIAL :  cpu time      2.5665: real time      2.5726
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.5744: real time      2.5804

 eigenvalue-minimisations  :  2880
 total energy-change (2. order) : 0.4707116E-02  (-0.2537655E+00)
 number of electron     771.0000104 magnetization      -0.9999999
 augmentation part      164.2008855 magnetization      -0.0000594

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.82252584
  Ewald energy   TEWEN  =     -8313.35173794
  -Hartree energ DENC   =    -61476.27666928
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.38996565
  PAW double counting   =     84678.13739152   -92111.63659561
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21601.56519366
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20347188 eV

  energy without entropy =    -1006.20347188  energy(sigma->0) =    -1006.20347188


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




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


    TRIAL :  cpu time      3.0464: real time      3.0536
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.0473: real time      3.0549

 eigenvalue-minimisations  :  3390
 total energy-change (2. order) :-0.4592956E-02  (-0.4592954E-02)
 number of electron     771.0000104 magnetization      -0.9999999
 augmentation part      164.2008855 magnetization      -0.0000594

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.82252584
  Ewald energy   TEWEN  =     -8313.35173794
  -Hartree energ DENC   =    -61476.27666928
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.38996565
  PAW double counting   =     84678.13739152   -92111.63659561
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21601.56978662
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20806484 eV

  energy without entropy =    -1006.20806484  energy(sigma->0) =    -1006.20806484


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




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


    TRIAL :  cpu time      3.4788: real time      3.4870
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.4799: real time      3.4884

 eigenvalue-minimisations  :  4060
 total energy-change (2. order) :-0.3801104E-03  (-0.3801120E-03)
 number of electron     771.0000104 magnetization      -0.9999999
 augmentation part      164.2008855 magnetization      -0.0000594

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.82252584
  Ewald energy   TEWEN  =     -8313.35173794
  -Hartree energ DENC   =    -61476.27666928
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.38996565
  PAW double counting   =     84678.13739152   -92111.63659561
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21601.57016673
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20844495 eV

  energy without entropy =    -1006.20844495  energy(sigma->0) =    -1006.20844495


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




--------------------------------------- Iteration     12(   4)  ---------------------------------------


    TRIAL :  cpu time      2.9837: real time      2.9907
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.9848: real time      2.9920

 eigenvalue-minimisations  :  3610
 total energy-change (2. order) :-0.1411173E-04  (-0.1411251E-04)
 number of electron     771.0000104 magnetization      -0.9999999
 augmentation part      164.2008855 magnetization      -0.0000594

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.82252584
  Ewald energy   TEWEN  =     -8313.35173794
  -Hartree energ DENC   =    -61476.27666928
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.38996565
  PAW double counting   =     84678.13739152   -92111.63659561
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21601.57018084
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20845906 eV

  energy without entropy =    -1006.20845906  energy(sigma->0) =    -1006.20845906


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




--------------------------------------- Iteration     12(   5)  ---------------------------------------


    TRIAL :  cpu time      3.2840: real time      3.2918
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1679: real time      0.1683
    --------------------------------------------
      LOOP:  cpu time      3.4532: real time      3.4615

 eigenvalue-minimisations  :  4030
 total energy-change (2. order) :-0.2053654E-05  (-0.2052540E-05)
 number of electron     771.0000091 magnetization      -0.9999999
 augmentation part      164.2005744 magnetization      -0.0012224

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.82252584
  Ewald energy   TEWEN  =     -8313.35173794
  -Hartree energ DENC   =    -61476.27666928
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.38996565
  PAW double counting   =     84678.13739152   -92111.63659561
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21601.57018289
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20846111 eV

  energy without entropy =    -1006.20846111  energy(sigma->0) =    -1006.20846111


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




--------------------------------------- Iteration     12(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4573: real time      0.4584
    SETDIJ:  cpu time      2.0226: real time      2.0273
    TRIAL :  cpu time      1.6901: real time      1.6943
    CORREC:  cpu time      3.0357: real time      3.0431
    CHARGE:  cpu time      0.1448: real time      0.1452
    --------------------------------------------
      LOOP:  cpu time      7.3514: real time      7.3696

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5471601E-03  (-0.8833138E-04)
 number of electron     771.0000091 magnetization      -0.9999999
 augmentation part      164.2028384 magnetization      -0.0013600

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.82252584
  Ewald energy   TEWEN  =     -8313.35173794
  -Hartree energ DENC   =    -61470.75709208
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.13393893
  PAW double counting   =     84681.54703615   -92115.17004377
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.71047701
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20900827 eV

  energy without entropy =    -1006.20900827  energy(sigma->0) =    -1006.20900827


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




--------------------------------------- Iteration     12(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4375: real time      0.4385
    SETDIJ:  cpu time      1.7633: real time      1.7675
    TRIAL :  cpu time      1.6901: real time      1.6944
    CORREC:  cpu time      3.0569: real time      3.0644
    CHARGE:  cpu time      0.1376: real time      0.1380
    --------------------------------------------
      LOOP:  cpu time      7.0870: real time      7.1043

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8367460E-04  (-0.4445464E-03)
 number of electron     771.0000091 magnetization      -0.9999999
 augmentation part      164.2043108 magnetization      -0.0027402

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.82252584
  Ewald energy   TEWEN  =     -8313.35173794
  -Hartree energ DENC   =    -61471.28363318
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.15633641
  PAW double counting   =     84681.90256237   -92115.72951183
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.00247520
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20909195 eV

  energy without entropy =    -1006.20909195  energy(sigma->0) =    -1006.20909195


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




--------------------------------------- Iteration     12(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4237: real time      0.4247
    SETDIJ:  cpu time      1.8332: real time      1.8375
    TRIAL :  cpu time      1.8486: real time      1.8532
    CORREC:  cpu time      3.2103: real time      3.2181
    CHARGE:  cpu time      0.1484: real time      0.1488
    --------------------------------------------
      LOOP:  cpu time      7.4652: real time      7.4837

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3288647E-03  (-0.2159268E-03)
 number of electron     771.0000091 magnetization      -0.9999999
 augmentation part      164.2060405 magnetization      -0.0019799

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.82252584
  Ewald energy   TEWEN  =     -8313.35173794
  -Hartree energ DENC   =    -61473.61459862
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.29169711
  PAW double counting   =     84678.40395714   -92111.95539862
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.08270733
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20942081 eV

  energy without entropy =    -1006.20942081  energy(sigma->0) =    -1006.20942081


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




--------------------------------------- Iteration     12(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4741: real time      0.4755
    SETDIJ:  cpu time      1.7943: real time      1.7985
    TRIAL :  cpu time      1.7063: real time      1.7106
    CORREC:  cpu time      3.1082: real time      3.1158
    CHARGE:  cpu time      0.1374: real time      0.1378
    --------------------------------------------
      LOOP:  cpu time      7.2216: real time      7.2395

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2081533E-03  (-0.5527027E-04)
 number of electron     771.0000091 magnetization      -0.9999999
 augmentation part      164.2065790 magnetization      -0.0013694

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.82252584
  Ewald energy   TEWEN  =     -8313.35173794
  -Hartree energ DENC   =    -61473.66542237
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.29165819
  PAW double counting   =     84678.62168971   -92112.28308314
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.92210086
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20962897 eV

  energy without entropy =    -1006.20962897  energy(sigma->0) =    -1006.20962897


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




--------------------------------------- Iteration     12(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4284: real time      0.4294
    SETDIJ:  cpu time      1.8144: real time      1.8187
    TRIAL :  cpu time      1.7800: real time      1.7844
    CORREC:  cpu time      3.0583: real time      3.0658
    CHARGE:  cpu time      0.1407: real time      0.1410
    --------------------------------------------
      LOOP:  cpu time      7.2231: real time      7.2407

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5113127E-04  (-0.3935498E-04)
 number of electron     771.0000091 magnetization      -0.9999999
 augmentation part      164.2080848 magnetization      -0.0010041

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.82252584
  Ewald energy   TEWEN  =     -8313.35173794
  -Hartree energ DENC   =    -61473.48688653
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28199470
  PAW double counting   =     84678.62089121   -92112.27894397
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.09436501
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20968010 eV

  energy without entropy =    -1006.20968010  energy(sigma->0) =    -1006.20968010


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




--------------------------------------- Iteration     12(  11)  ---------------------------------------


    POTLOK:  cpu time      0.4381: real time      0.4391
    SETDIJ:  cpu time      1.7884: real time      1.7926
    TRIAL :  cpu time      1.8278: real time      1.8324
    CORREC:  cpu time      3.4889: real time      3.4974
    CHARGE:  cpu time      0.1374: real time      0.1377
    --------------------------------------------
      LOOP:  cpu time      7.6816: real time      7.7006

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3143214E-04  (-0.3217022E-04)
 number of electron     771.0000091 magnetization      -0.9999999
 augmentation part      164.2075114 magnetization      -0.0010935

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.82252584
  Ewald energy   TEWEN  =     -8313.35173794
  -Hartree energ DENC   =    -61473.39866933
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.27267749
  PAW double counting   =     84679.00537619   -92112.75123733
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.08548804
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20971153 eV

  energy without entropy =    -1006.20971153  energy(sigma->0) =    -1006.20971153


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




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


    POTLOK:  cpu time      0.4230: real time      0.4240
    SETDIJ:  cpu time      1.8085: real time      1.8128
    TRIAL :  cpu time      1.7890: real time      1.7935
    CORREC:  cpu time      3.1460: real time      3.1537
    CHARGE:  cpu time      0.1438: real time      0.1441
    --------------------------------------------
      LOOP:  cpu time      7.3116: real time      7.3296

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2071180E-04  (-0.2355710E-04)
 number of electron     771.0000091 magnetization      -0.9999999
 augmentation part      164.2061828 magnetization      -0.0014335

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.82252584
  Ewald energy   TEWEN  =     -8313.35173794
  -Hartree energ DENC   =    -61473.19997682
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.26024452
  PAW double counting   =     84679.17898310   -92112.88606569
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.31054684
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20973224 eV

  energy without entropy =    -1006.20973224  energy(sigma->0) =    -1006.20973224


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




--------------------------------------- Iteration     12(  13)  ---------------------------------------


    POTLOK:  cpu time      0.4879: real time      0.4890
    SETDIJ:  cpu time      1.8176: real time      1.8219
    TRIAL :  cpu time      1.7157: real time      1.7201
    CORREC:  cpu time      3.1688: real time      3.1766
    CHARGE:  cpu time      0.1374: real time      0.1377
    --------------------------------------------
      LOOP:  cpu time      7.3284: real time      7.3467

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1215961E-04  (-0.1507373E-04)
 number of electron     771.0000091 magnetization      -0.9999999
 augmentation part      164.2050687 magnetization      -0.0012939

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.82252584
  Ewald energy   TEWEN  =     -8313.35173794
  -Hartree energ DENC   =    -61473.17191558
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.25551792
  PAW double counting   =     84679.47306143   -92113.15553544
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.35850223
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20974440 eV

  energy without entropy =    -1006.20974440  energy(sigma->0) =    -1006.20974440


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




--------------------------------------- Iteration     12(  14)  ---------------------------------------


    POTLOK:  cpu time      0.4229: real time      0.4239
    SETDIJ:  cpu time      1.8471: real time      1.8515
    TRIAL :  cpu time      1.7809: real time      1.7854
    CORREC:  cpu time      3.1163: real time      3.1240
    CHARGE:  cpu time      0.1375: real time      0.1379
    --------------------------------------------
      LOOP:  cpu time      7.3060: real time      7.3238

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1569348E-04  (-0.2160642E-04)
 number of electron     771.0000091 magnetization      -0.9999999
 augmentation part      164.2029092 magnetization      -0.0011363

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.82252584
  Ewald energy   TEWEN  =     -8313.35173794
  -Hartree energ DENC   =    -61473.24653258
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.25934137
  PAW double counting   =     84679.45644435   -92113.11467451
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.31196823
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20976009 eV

  energy without entropy =    -1006.20976009  energy(sigma->0) =    -1006.20976009


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




--------------------------------------- Iteration     12(  15)  ---------------------------------------


    POTLOK:  cpu time      0.4313: real time      0.4323
    SETDIJ:  cpu time      1.8298: real time      1.8341
    TRIAL :  cpu time      1.8029: real time      1.8075
    CORREC:  cpu time      3.0655: real time      3.0730
    CHARGE:  cpu time      0.1373: real time      0.1377
    --------------------------------------------
      LOOP:  cpu time      7.2681: real time      7.2860

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2141215E-04  (-0.3690159E-04)
 number of electron     771.0000091 magnetization      -0.9999999
 augmentation part      164.2008299 magnetization      -0.0011278

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.82252584
  Ewald energy   TEWEN  =     -8313.35173794
  -Hartree energ DENC   =    -61473.35226609
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.26519847
  PAW double counting   =     84679.34988473   -92112.94635962
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.27386848
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20978151 eV

  energy without entropy =    -1006.20978151  energy(sigma->0) =    -1006.20978151


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




--------------------------------------- Iteration     12(  16)  ---------------------------------------


    POTLOK:  cpu time      0.4247: real time      0.4257
    SETDIJ:  cpu time      1.8020: real time      1.8062
    TRIAL :  cpu time      1.7009: real time      1.7052
    CORREC:  cpu time      3.1460: real time      3.1537
    CHARGE:  cpu time      0.1596: real time      0.1600
    --------------------------------------------
      LOOP:  cpu time      7.2343: real time      7.2521

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3692064E-04  (-0.3769744E-04)
 number of electron     771.0000091 magnetization      -0.9999999
 augmentation part      164.2000763 magnetization      -0.0012647

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.82252584
  Ewald energy   TEWEN  =     -8313.35173794
  -Hartree energ DENC   =    -61473.56903338
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.27597384
  PAW double counting   =     84679.15042997   -92112.70603739
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.10878097
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20981843 eV

  energy without entropy =    -1006.20981843  energy(sigma->0) =    -1006.20981843


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




--------------------------------------- Iteration     12(  17)  ---------------------------------------


    POTLOK:  cpu time      0.4749: real time      0.4761
    SETDIJ:  cpu time      1.8470: real time      1.8513
    TRIAL :  cpu time      1.7068: real time      1.7111
    CORREC:  cpu time      3.0926: real time      3.1002
    CHARGE:  cpu time      0.1383: real time      0.1386
    --------------------------------------------
      LOOP:  cpu time      7.2608: real time      7.2788

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4230696E-04  (-0.3420292E-04)
 number of electron     771.0000091 magnetization      -0.9999999
 augmentation part      164.2008280 magnetization      -0.0012350

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.82252584
  Ewald energy   TEWEN  =     -8313.35173794
  -Hartree energ DENC   =    -61473.83832216
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28857285
  PAW double counting   =     84678.78178266   -92112.34667803
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.84284555
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20986073 eV

  energy without entropy =    -1006.20986073  energy(sigma->0) =    -1006.20986073


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




--------------------------------------- Iteration     12(  18)  ---------------------------------------


    POTLOK:  cpu time      0.4250: real time      0.4260
    SETDIJ:  cpu time      1.8139: real time      1.8182
    TRIAL :  cpu time      1.7982: real time      1.8027
    CORREC:  cpu time      3.0743: real time      3.0818
    CHARGE:  cpu time      0.1379: real time      0.1382
    --------------------------------------------
      LOOP:  cpu time      7.2505: real time      7.2682

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3436195E-04  (-0.1889796E-04)
 number of electron     771.0000091 magnetization      -0.9999999
 augmentation part      164.2022739 magnetization      -0.0011571

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.82252584
  Ewald energy   TEWEN  =     -8313.35173794
  -Hartree energ DENC   =    -61473.76854166
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28510167
  PAW double counting   =     84678.71430545   -92112.28516860
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.90322145
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20989510 eV

  energy without entropy =    -1006.20989510  energy(sigma->0) =    -1006.20989510


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




--------------------------------------- Iteration     12(  19)  ---------------------------------------


    POTLOK:  cpu time      0.4246: real time      0.4256
    SETDIJ:  cpu time      1.8009: real time      1.8051
    TRIAL :  cpu time      1.8564: real time      1.8610
    CORREC:  cpu time      3.1207: real time      3.1283
    CHARGE:  cpu time      0.1377: real time      0.1380
    --------------------------------------------
      LOOP:  cpu time      7.3414: real time      7.3594

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1909299E-04  (-0.6995337E-05)
 number of electron     771.0000091 magnetization      -0.9999999
 augmentation part      164.2029697 magnetization      -0.0011339

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.82252584
  Ewald energy   TEWEN  =     -8313.35173794
  -Hartree energ DENC   =    -61473.69896641
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28102815
  PAW double counting   =     84678.67273257   -92112.27295792
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.93938007
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20991419 eV

  energy without entropy =    -1006.20991419  energy(sigma->0) =    -1006.20991419


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




--------------------------------------- Iteration     12(  20)  ---------------------------------------


    POTLOK:  cpu time      0.4229: real time      0.4239
    SETDIJ:  cpu time      1.8244: real time      1.8287
    TRIAL :  cpu time      1.6977: real time      1.7019
    CORREC:  cpu time      3.1127: real time      3.1202
    CHARGE:  cpu time      0.1615: real time      0.1619
    --------------------------------------------
      LOOP:  cpu time      7.2197: real time      7.2395

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5139547E-05  (-0.1807726E-05)
 number of electron     771.0000091 magnetization      -0.9999999
 augmentation part      164.2030479 magnetization      -0.0011467

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.82252584
  Ewald energy   TEWEN  =     -8313.35173794
  -Hartree energ DENC   =    -61473.65638341
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.27848531
  PAW double counting   =     84678.66450531   -92112.27300099
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.97115504
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20991933 eV

  energy without entropy =    -1006.20991933  energy(sigma->0) =    -1006.20991933


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




--------------------------------------- Iteration     12(  21)  ---------------------------------------


    POTLOK:  cpu time      0.4996: real time      0.5008
    SETDIJ:  cpu time      1.8118: real time      1.8161
    TRIAL :  cpu time      1.7641: real time      1.7686
    CORREC:  cpu time      3.1113: real time      3.1189
    CHARGE:  cpu time      0.1503: real time      0.1507
    --------------------------------------------
      LOOP:  cpu time      7.3380: real time      7.3562

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1908629E-06  (-0.2849225E-06)
 number of electron     771.0000091 magnetization      -0.9999999
 augmentation part      164.2030095 magnetization      -0.0011547

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.82252584
  Ewald energy   TEWEN  =     -8313.35173794
  -Hartree energ DENC   =    -61473.64470656
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.27778807
  PAW double counting   =     84678.66831132   -92112.27406444
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.98487702
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20991914 eV

  energy without entropy =    -1006.20991914  energy(sigma->0) =    -1006.20991914


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




--------------------------------------- Iteration     12(  22)  ---------------------------------------


    POTLOK:  cpu time      0.4757: real time      0.4769
    SETDIJ:  cpu time      1.8032: real time      1.8075
    TRIAL :  cpu time      1.7666: real time      1.7710
    CORREC:  cpu time      3.2368: real time      3.2446
    CHARGE:  cpu time      0.1376: real time      0.1379
    --------------------------------------------
      LOOP:  cpu time      7.4210: real time      7.4391

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6027694E-06  (-0.1839565E-06)
 number of electron     771.0000091 magnetization      -0.9999999
 augmentation part      164.2029798 magnetization      -0.0011601

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.82252584
  Ewald energy   TEWEN  =     -8313.35173794
  -Hartree energ DENC   =    -61473.64451976
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.27776177
  PAW double counting   =     84678.67181752   -92112.27562926
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.98697830
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20991853 eV

  energy without entropy =    -1006.20991853  energy(sigma->0) =    -1006.20991853


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




--------------------------------------- Iteration     12(  23)  ---------------------------------------


    POTLOK:  cpu time      0.4246: real time      0.4256
    SETDIJ:  cpu time      1.7983: real time      1.8026
    TRIAL :  cpu time      1.7548: real time      1.7592
    CORREC:  cpu time      3.0951: real time      3.1027
    CHARGE:  cpu time      0.1405: real time      0.1408
    --------------------------------------------
      LOOP:  cpu time      7.2143: real time      7.2321

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5139300E-06  (-0.1479852E-06)
 number of electron     771.0000091 magnetization      -0.9999999
 augmentation part      164.2029547 magnetization      -0.0011642

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.82252584
  Ewald energy   TEWEN  =     -8313.35173794
  -Hartree energ DENC   =    -61473.64436874
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.27774233
  PAW double counting   =     84678.67432986   -92112.27662921
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.98862176
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20991802 eV

  energy without entropy =    -1006.20991802  energy(sigma->0) =    -1006.20991802


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




--------------------------------------- Iteration     12(  24)  ---------------------------------------


    POTLOK:  cpu time      0.4254: real time      0.4264
    SETDIJ:  cpu time      1.8078: real time      1.8121
    TRIAL :  cpu time      1.6939: real time      1.6982
    CORREC:  cpu time      3.1233: real time      3.1309
    CHARGE:  cpu time      0.1677: real time      0.1681
    --------------------------------------------
      LOOP:  cpu time      7.2194: real time      7.2370

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4383619E-06  (-0.1289608E-06)
 number of electron     771.0000091 magnetization      -0.9999999
 augmentation part      164.2029326 magnetization      -0.0011675

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.82252584
  Ewald energy   TEWEN  =     -8313.35173794
  -Hartree energ DENC   =    -61473.64425198
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.27772744
  PAW double counting   =     84678.67629479   -92112.27730484
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.99001249
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20991758 eV

  energy without entropy =    -1006.20991758  energy(sigma->0) =    -1006.20991758


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




--------------------------------------- Iteration     12(  25)  ---------------------------------------


    POTLOK:  cpu time      0.4774: real time      0.4785
    SETDIJ:  cpu time      1.8350: real time      1.8393
    TRIAL :  cpu time      1.8168: real time      1.8213
    CORREC:  cpu time      3.1130: real time      3.1206
    CHARGE:  cpu time      0.1457: real time      0.1460
    --------------------------------------------
      LOOP:  cpu time      7.3889: real time      7.4071

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3786117E-06  (-0.1179354E-06)
 number of electron     771.0000091 magnetization      -0.9999999
 augmentation part      164.2029124 magnetization      -0.0011704

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.82252584
  Ewald energy   TEWEN  =     -8313.35173794
  -Hartree energ DENC   =    -61473.64416209
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.27771600
  PAW double counting   =     84678.67787200   -92112.27773620
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.99123642
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20991720 eV

  energy without entropy =    -1006.20991720  energy(sigma->0) =    -1006.20991720


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




--------------------------------------- Iteration     12(  26)  ---------------------------------------


    POTLOK:  cpu time      0.4896: real time      0.4907
    SETDIJ:  cpu time      1.7989: real time      1.8031
    TRIAL :  cpu time      1.7397: real time      1.7441
    CORREC:  cpu time      3.1555: real time      3.1631
    CHARGE:  cpu time      0.1396: real time      0.1399
    --------------------------------------------
      LOOP:  cpu time      7.3241: real time      7.3422

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3293389E-06  (-0.1122833E-06)
 number of electron     771.0000091 magnetization      -0.9999999
 augmentation part      164.2028935 magnetization      -0.0011729

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.82252584
  Ewald energy   TEWEN  =     -8313.35173794
  -Hartree energ DENC   =    -61473.64409181
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.27770727
  PAW double counting   =     84678.67915456   -92112.27796882
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.99234756
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20991687 eV

  energy without entropy =    -1006.20991687  energy(sigma->0) =    -1006.20991687


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




--------------------------------------- Iteration     12(  27)  ---------------------------------------


    POTLOK:  cpu time      0.4231: real time      0.4241
    SETDIJ:  cpu time      1.7910: real time      1.7952
    TRIAL :  cpu time      1.7642: real time      1.7686
    CORREC:  cpu time      3.1266: real time      3.1343
    CHARGE:  cpu time      0.1371: real time      0.1375
    --------------------------------------------
      LOOP:  cpu time      7.2433: real time      7.2610

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2867309E-06  (-0.1108898E-06)
 number of electron     771.0000091 magnetization      -0.9999999
 augmentation part      164.2028752 magnetization      -0.0011753

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.82252584
  Ewald energy   TEWEN  =     -8313.35173794
  -Hartree energ DENC   =    -61473.64403731
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.27770082
  PAW double counting   =     84678.68021388   -92112.27803912
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.99338436
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20991659 eV

  energy without entropy =    -1006.20991659  energy(sigma->0) =    -1006.20991659


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




--------------------------------------- Iteration     12(  28)  ---------------------------------------


    POTLOK:  cpu time      0.4253: real time      0.4263
    SETDIJ:  cpu time      1.8095: real time      1.8137
    TRIAL :  cpu time      1.6923: real time      1.6965
    CORREC:  cpu time      3.0865: real time      3.0940
    CHARGE:  cpu time      0.1713: real time      0.1717
    --------------------------------------------
      LOOP:  cpu time      7.1854: real time      7.2033

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2472807E-06  (-0.1135301E-06)
 number of electron     771.0000091 magnetization      -0.9999999
 augmentation part      164.2028571 magnetization      -0.0011777

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.82252584
  Ewald energy   TEWEN  =     -8313.35173794
  -Hartree energ DENC   =    -61473.64399831
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.27769653
  PAW double counting   =     84678.68109954   -92112.27796973
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.99437386
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20991634 eV

  energy without entropy =    -1006.20991634  energy(sigma->0) =    -1006.20991634


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




--------------------------------------- Iteration     12(  29)  ---------------------------------------


    POTLOK:  cpu time      0.4617: real time      0.4628
    SETDIJ:  cpu time      1.8358: real time      1.8401
    TRIAL :  cpu time      1.9108: real time      1.9156
    CORREC:  cpu time      3.1301: real time      3.1377
    CHARGE:  cpu time      0.1652: real time      0.1656
    --------------------------------------------
      LOOP:  cpu time      7.5050: real time      7.5233

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2077577E-06  (-0.1198238E-06)
 number of electron     771.0000091 magnetization      -0.9999999
 augmentation part      164.2028388 magnetization      -0.0011800

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.82252584
  Ewald energy   TEWEN  =     -8313.35173794
  -Hartree energ DENC   =    -61473.64397420
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.27769436
  PAW double counting   =     84678.68184805   -92112.27777218
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.99534166
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20991613 eV

  energy without entropy =    -1006.20991613  energy(sigma->0) =    -1006.20991613


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




--------------------------------------- Iteration     12(  30)  ---------------------------------------


    POTLOK:  cpu time      0.4872: real time      0.4883
    SETDIJ:  cpu time      1.8043: real time      1.8085
    TRIAL :  cpu time      1.6977: real time      1.7020
    CORREC:  cpu time      3.1683: real time      3.1760
    CHARGE:  cpu time      0.1376: real time      0.1379
    --------------------------------------------
      LOOP:  cpu time      7.2961: real time      7.3140

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1660665E-06  (-0.1292029E-06)
 number of electron     771.0000091 magnetization      -0.9999999
 augmentation part      164.2028201 magnetization      -0.0011824

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.82252584
  Ewald energy   TEWEN  =     -8313.35173794
  -Hartree energ DENC   =    -61473.64396585
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.27769447
  PAW double counting   =     84678.68248438   -92112.27745416
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.99630429
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20991597 eV

  energy without entropy =    -1006.20991597  energy(sigma->0) =    -1006.20991597


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




--------------------------------------- Iteration     12(  31)  ---------------------------------------


    POTLOK:  cpu time      0.4242: real time      0.4252
    SETDIJ:  cpu time      1.8603: real time      1.8647
    TRIAL :  cpu time      1.7279: real time      1.7323
    CORREC:  cpu time      3.1382: real time      3.1459
    CHARGE:  cpu time      0.1389: real time      0.1393
    --------------------------------------------
      LOOP:  cpu time      7.2907: real time      7.3085

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1204462E-06  (-0.1397465E-06)
 number of electron     771.0000091 magnetization      -0.9999999
 augmentation part      164.2028008 magnetization      -0.0011848

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.82252584
  Ewald energy   TEWEN  =     -8313.35173794
  -Hartree energ DENC   =    -61473.64397671
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.27769726
  PAW double counting   =     84678.68301788   -92112.27701817
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.99726560
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20991585 eV

  energy without entropy =    -1006.20991585  energy(sigma->0) =    -1006.20991585


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




--------------------------------------- Iteration     12(  32)  ---------------------------------------


    POTLOK:  cpu time      0.4372: real time      0.4383
    SETDIJ:  cpu time      1.8260: real time      1.8303
    TRIAL :  cpu time      1.6890: real time      1.6933
    CORREC:  cpu time      3.0728: real time      3.0803
    CHARGE:  cpu time      0.1429: real time      0.1432
    --------------------------------------------
      LOOP:  cpu time      7.1690: real time      7.1865

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7137714E-07  (-0.1464958E-06)
 number of electron     771.0000091 magnetization      -0.9999999
 augmentation part      164.2027817 magnetization      -0.0011871

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.82252584
  Ewald energy   TEWEN  =     -8313.35173794
  -Hartree energ DENC   =    -61473.64400977
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.27770311
  PAW double counting   =     84678.68343901   -92112.27645817
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.99821944
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20991577 eV

  energy without entropy =    -1006.20991577  energy(sigma->0) =    -1006.20991577


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




--------------------------------------- Iteration     12(  33)  ---------------------------------------


    POTLOK:  cpu time      0.4648: real time      0.4659
    SETDIJ:  cpu time      1.8126: real time      1.8169
    TRIAL :  cpu time      1.8369: real time      1.8415
    CORREC:  cpu time      3.1592: real time      3.1669
    CHARGE:  cpu time      0.1374: real time      0.1377
    --------------------------------------------
      LOOP:  cpu time      7.4116: real time      7.4301

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3079185E-07  (-0.1469353E-06)
 number of electron     771.0000091 magnetization      -0.9999999
 augmentation part      164.2027634 magnetization      -0.0011892

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.82252584
  Ewald energy   TEWEN  =     -8313.35173794
  -Hartree energ DENC   =    -61473.64405969
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.27771169
  PAW double counting   =     84678.68376117   -92112.27582447
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.99913394
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20991574 eV

  energy without entropy =    -1006.20991574  energy(sigma->0) =    -1006.20991574


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




--------------------------------------- Iteration     12(  34)  ---------------------------------------


    POTLOK:  cpu time      0.4242: real time      0.4252
    SETDIJ:  cpu time      1.7916: real time      1.7959
    TRIAL :  cpu time      1.7661: real time      1.7706
    CORREC:  cpu time      3.1310: real time      3.1386
    CHARGE:  cpu time      0.1609: real time      0.1613
    --------------------------------------------
      LOOP:  cpu time      7.2751: real time      7.2929

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1014268E-07  (-0.1443002E-06)
 number of electron     771.0000091 magnetization      -0.9999999
 augmentation part      164.2027463 magnetization      -0.0011910

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.82252584
  Ewald energy   TEWEN  =     -8313.35173794
  -Hartree energ DENC   =    -61473.64412192
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.27772236
  PAW double counting   =     84678.68401853   -92112.27519330
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.99997090
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20991573 eV

  energy without entropy =    -1006.20991573  energy(sigma->0) =    -1006.20991573


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




--------------------------------------- Iteration     12(  35)  ---------------------------------------


    POTLOK:  cpu time      0.4246: real time      0.4256
    SETDIJ:  cpu time      1.8031: real time      1.8074
    TRIAL :  cpu time      1.6868: real time      1.6911
    CORREC:  cpu time      3.0884: real time      3.0959
    CHARGE:  cpu time      0.1523: real time      0.1526
    --------------------------------------------
      LOOP:  cpu time      7.1560: real time      7.1739

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4118192E-08  (-0.1417886E-06)
 number of electron     771.0000091 magnetization      -0.9999999
 augmentation part      164.2027298 magnetization      -0.0011926

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.82252584
  Ewald energy   TEWEN  =     -8313.35173794
  -Hartree energ DENC   =    -61473.64419332
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.27773455
  PAW double counting   =     84678.68424324   -92112.27460548
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.00072422
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20991573 eV

  energy without entropy =    -1006.20991573  energy(sigma->0) =    -1006.20991573


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




--------------------------------------- Iteration     12(  36)  ---------------------------------------


    POTLOK:  cpu time      0.4337: real time      0.4348
    SETDIJ:  cpu time      1.7918: real time      1.7960
    TRIAL :  cpu time      1.6876: real time      1.6918
    CORREC:  cpu time      3.0599: real time      3.0674
    CHARGE:  cpu time      0.1381: real time      0.1384
    --------------------------------------------
      LOOP:  cpu time      7.1120: real time      7.1298

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2648449E-08  (-0.1400284E-06)
 number of electron     771.0000091 magnetization      -0.9999999
 augmentation part      164.2027139 magnetization      -0.0011939

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.82252584
  Ewald energy   TEWEN  =     -8313.35173794
  -Hartree energ DENC   =    -61473.64427342
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.27774805
  PAW double counting   =     84678.68445593   -92112.27406692
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.00140887
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20991573 eV

  energy without entropy =    -1006.20991573  energy(sigma->0) =    -1006.20991573


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




--------------------------------------- Iteration     12(  37)  ---------------------------------------


    POTLOK:  cpu time      0.4258: real time      0.4268
    SETDIJ:  cpu time      1.7889: real time      1.7931
    TRIAL :  cpu time      1.9247: real time      1.9295
    CORREC:  cpu time      3.1887: real time      3.1965
    CHARGE:  cpu time      0.1392: real time      0.1395
    --------------------------------------------
      LOOP:  cpu time      7.4684: real time      7.4866

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8440111E-09  (-0.1396201E-06)
 number of electron     771.0000091 magnetization      -0.9999999
 augmentation part      164.2026980 magnetization      -0.0011951

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.82252584
  Ewald energy   TEWEN  =     -8313.35173794
  -Hartree energ DENC   =    -61473.64436807
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.27776307
  PAW double counting   =     84678.68467609   -92112.27358295
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.00203336
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20991573 eV

  energy without entropy =    -1006.20991573  energy(sigma->0) =    -1006.20991573


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




--------------------------------------- Iteration     12(  38)  ---------------------------------------


    POTLOK:  cpu time      0.4262: real time      0.4272
    SETDIJ:  cpu time      1.7977: real time      1.8019
    TRIAL :  cpu time      2.0399: real time      2.0449
    CORREC:  cpu time      3.0807: real time      3.0882
    CHARGE:  cpu time      0.1538: real time      0.1541
    --------------------------------------------
      LOOP:  cpu time      7.4993: real time      7.5177

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3419700E-08  (-0.1423875E-06)
 number of electron     771.0000091 magnetization      -0.9999999
 augmentation part      164.2026816 magnetization      -0.0011962

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.82252584
  Ewald energy   TEWEN  =     -8313.35173794
  -Hartree energ DENC   =    -61473.64448115
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.27777980
  PAW double counting   =     84678.68492167   -92112.27315264
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.00261290
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20991573 eV

  energy without entropy =    -1006.20991573  energy(sigma->0) =    -1006.20991573


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




--------------------------------------- Iteration     12(  39)  ---------------------------------------


    POTLOK:  cpu time      0.4907: real time      0.4919
    SETDIJ:  cpu time      1.9001: real time      1.9046
    TRIAL :  cpu time      1.6925: real time      1.6968
    CORREC:  cpu time      3.1213: real time      3.1289
    CHARGE:  cpu time      0.1464: real time      0.1468
    --------------------------------------------
      LOOP:  cpu time      7.3520: real time      7.3704

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1049193E-07  (-0.1499497E-06)
 number of electron     771.0000091 magnetization      -0.9999999
 augmentation part      164.2026638 magnetization      -0.0011971

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.82252584
  Ewald energy   TEWEN  =     -8313.35173794
  -Hartree energ DENC   =    -61473.64462122
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.27779885
  PAW double counting   =     84678.68521897   -92112.27277618
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.00316566
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20991574 eV

  energy without entropy =    -1006.20991574  energy(sigma->0) =    -1006.20991574


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




--------------------------------------- Iteration     12(  40)  ---------------------------------------


    POTLOK:  cpu time      0.4502: real time      0.4513
    SETDIJ:  cpu time      1.8337: real time      1.8381
    TRIAL :  cpu time      1.6860: real time      1.6921
    CORREC:  cpu time      3.0559: real time      3.0634
    CHARGE:  cpu time      0.1384: real time      0.1388
    --------------------------------------------
      LOOP:  cpu time      7.1654: real time      7.1850

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2936576E-07  (-0.1639284E-06)
 number of electron     771.0000091 magnetization      -0.9999999
 augmentation part      164.2026436 magnetization      -0.0011980

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.82252584
  Ewald energy   TEWEN  =     -8313.35173794
  -Hartree energ DENC   =    -61473.64480138
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.27782132
  PAW double counting   =     84678.68559527   -92112.27244878
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.00371169
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20991577 eV

  energy without entropy =    -1006.20991577  energy(sigma->0) =    -1006.20991577


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




--------------------------------------- Iteration     12(  41)  ---------------------------------------


    POTLOK:  cpu time      0.4234: real time      0.4244
    SETDIJ:  cpu time      1.8123: real time      1.8166
    TRIAL :  cpu time      1.9132: real time      1.9180
    CORREC:  cpu time      3.2046: real time      3.2140
    CHARGE:  cpu time      0.1382: real time      0.1390
    --------------------------------------------
      LOOP:  cpu time      7.4929: real time      7.5132

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6165646E-07  (-0.1919239E-06)
 number of electron     771.0000091 magnetization      -0.9999999
 augmentation part      164.2026185 magnetization      -0.0011988

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.82252584
  Ewald energy   TEWEN  =     -8313.35173794
  -Hartree energ DENC   =    -61473.64504827
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.27784913
  PAW double counting   =     84678.68609956   -92112.27217955
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.00426619
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20991583 eV

  energy without entropy =    -1006.20991583  energy(sigma->0) =    -1006.20991583


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




--------------------------------------- Iteration     12(  42)  ---------------------------------------


    POTLOK:  cpu time      0.4262: real time      0.4273
    SETDIJ:  cpu time      1.8243: real time      1.8291
    TRIAL :  cpu time      1.7564: real time      1.7616
    CORREC:  cpu time      3.1845: real time      3.1932
    CHARGE:  cpu time      0.1451: real time      0.1455
    --------------------------------------------
      LOOP:  cpu time      7.3374: real time      7.3578

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1236185E-06  (-0.2675117E-06)
 number of electron     771.0000091 magnetization      -0.9999999
 augmentation part      164.2025809 magnetization      -0.0011997

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.82252584
  Ewald energy   TEWEN  =     -8313.35173794
  -Hartree energ DENC   =    -61473.64541225
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.27788629
  PAW double counting   =     84678.68682319   -92112.27197649
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.00486619
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20991596 eV

  energy without entropy =    -1006.20991596  energy(sigma->0) =    -1006.20991596


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




--------------------------------------- Iteration     12(  43)  ---------------------------------------


    POTLOK:  cpu time      0.4561: real time      0.4573
    SETDIJ:  cpu time      1.8105: real time      1.8154
    TRIAL :  cpu time      1.6837: real time      1.6888
    CORREC:  cpu time      3.0830: real time      3.0915
    CHARGE:  cpu time      0.1455: real time      0.1459
    --------------------------------------------
      LOOP:  cpu time      7.1799: real time      7.2001

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2863817E-06  (-0.3703688E-06)
 number of electron     771.0000091 magnetization      -0.9999999
 augmentation part      164.2025234 magnetization      -0.0012004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.82252584
  Ewald energy   TEWEN  =     -8313.35173794
  -Hartree energ DENC   =    -61473.64607862
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.27794699
  PAW double counting   =     84678.68807625   -92112.27189040
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.00559995
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20991624 eV

  energy without entropy =    -1006.20991624  energy(sigma->0) =    -1006.20991624


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




--------------------------------------- Iteration     12(  44)  ---------------------------------------


    POTLOK:  cpu time      0.4524: real time      0.4537
    SETDIJ:  cpu time      1.8476: real time      1.8523
    TRIAL :  cpu time      1.6871: real time      1.6921
    CORREC:  cpu time      3.0546: real time      3.0630
    CHARGE:  cpu time      0.1385: real time      0.1389
    --------------------------------------------
      LOOP:  cpu time      7.1817: real time      7.2016

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3347959E-06  (-0.6496958E-07)
 number of electron     771.0000091 magnetization      -0.9999999
 augmentation part      164.2025120 magnetization      -0.0012004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.82252584
  Ewald energy   TEWEN  =     -8313.35173794
  -Hartree energ DENC   =    -61473.64732358
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.27804862
  PAW double counting   =     84678.69021843   -92112.27204314
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.00644641
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20991658 eV

  energy without entropy =    -1006.20991658  energy(sigma->0) =    -1006.20991658


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




--------------------------------------- Iteration     12(  45)  ---------------------------------------


    POTLOK:  cpu time      0.4241: real time      0.4254
    SETDIJ:  cpu time      1.8221: real time      1.8270
    TRIAL :  cpu time      1.9019: real time      1.9074
    CORREC:  cpu time      3.1841: real time      3.1930
    EDDIAG:  cpu time      0.4631: real time      0.4642
    CHARGE:  cpu time      0.1364: real time      0.1368
    --------------------------------------------
      LOOP:  cpu time      7.9329: real time      7.9551

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7725612E-07  (-0.6852407E-07)
 number of electron     771.0000091 magnetization      -0.9999999
 augmentation part      164.2024989 magnetization      -0.0012004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.82252584
  Ewald energy   TEWEN  =     -8313.35173794
  -Hartree energ DENC   =    -61473.64768511
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.27807319
  PAW double counting   =     84678.69076137   -92112.27221753
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.00647791
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20991650 eV

  energy without entropy =    -1006.20991650  energy(sigma->0) =    -1006.20991650


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


  average scaling for gradient   0.5343


 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 -85.3666       2 -52.8034       3 -52.0686       4 -52.8522       5 -53.2907
       6 -52.1509       7 -52.2620       8 -53.3109       9 -53.0648      10-104.5017
      11-105.4592      12-105.1912      13-105.1291      14-104.7246      15-104.7276
      16-104.4687      17-105.1915      18-105.5169      19-105.8435      20-104.6196
      21-106.0707      22-105.3273      23-104.4791      24 -85.6955      25 -85.5783
      26 -85.1664      27 -84.9954      28 -85.4041      29 -85.5080      30 -85.6037
      31 -84.3383      32 -85.1056      33 -84.9565      34 -84.4899      35 -84.7906
      36 -85.3534      37 -85.1156      38-124.8096      39-125.7751      40-124.2426
      41-125.3456      42-124.3299      43-124.2681      44-125.2320      45-125.5806
      46-125.4666      47-124.0950      48-125.5557      49-125.0971      50-125.2555
      51-125.5976      52-125.3067      53-124.7078      54-124.9459      55-125.8163
      56-122.4665      57-125.7978      58-124.6750      59-126.8070      60-123.6527
      61-123.6467      62-126.6254      63-123.8731      64-125.1296      65-122.3981
      66-124.5373      67-124.7072      68-122.4951      69-126.6887      70-125.8638
      71-125.8834      72-125.2433      73-125.6286      74-124.5798      75-123.8811
      76-125.0750      77-126.2912      78-125.0769      79-125.0649      80-125.5545
      81-124.9838      82-125.1854      83-125.1597      84-123.4797      85-125.7994
      86-123.5453      87-125.9950      88-123.8291      89-124.5502      90-125.6162
      91-126.2185      92-124.6462      93-124.7896      94-125.6042      95-125.4035
      96-125.0567      97-125.4736      98-125.3761      99-125.4053     100-124.5827
     101-125.0167     102-125.1949     103-125.1784     104-124.9524     105-125.6571
     106-125.2345     107-125.0794     108-124.9012     109-125.2361
 
 
 
 E-fermi :   1.7711     XC(G=0):  -6.9143     alpha+bet : -6.3330

 Fermi energy:         1.7711114400

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -139.2563      1.00000
      2    -139.2369      1.00000
      3    -139.0092      1.00000
      4    -138.7934      1.00000
      5    -138.7380      1.00000
      6    -138.1966      1.00000
      7    -138.0837      1.00000
      8    -138.0034      1.00000
      9    -112.6405      1.00000
     10    -106.8954      1.00000
     11    -106.6684      1.00000
     12    -106.3430      1.00000
     13    -106.2831      1.00000
     14    -106.1499      1.00000
     15    -106.0137      1.00000
     16    -106.0134      1.00000
     17    -105.9519      1.00000
     18    -105.5515      1.00000
     19    -105.5469      1.00000
     20    -105.4415      1.00000
     21    -105.3251      1.00000
     22    -105.3019      1.00000
     23    -105.2918      1.00000
     24     -93.5089      1.00000
     25     -93.4838      1.00000
     26     -93.4786      1.00000
     27     -93.4654      1.00000
     28     -93.4308      1.00000
     29     -93.4117      1.00000
     30     -93.2530      1.00000
     31     -93.2371      1.00000
     32     -93.1892      1.00000
     33     -93.0480      1.00000
     34     -93.0143      1.00000
     35     -92.9897      1.00000
     36     -92.9698      1.00000
     37     -92.9640      1.00000
     38     -92.9054      1.00000
     39     -92.4684      1.00000
     40     -92.4023      1.00000
     41     -92.3579      1.00000
     42     -92.3532      1.00000
     43     -92.3073      1.00000
     44     -92.2746      1.00000
     45     -92.2369      1.00000
     46     -92.2142      1.00000
     47     -92.1646      1.00000
     48     -68.5756      1.00000
     49     -68.5416      1.00000
     50     -68.5132      1.00000
     51     -66.6368      1.00000
     52     -66.6241      1.00000
     53     -66.6118      1.00000
     54     -66.4144      1.00000
     55     -66.3951      1.00000
     56     -66.3815      1.00000
     57     -66.0997      1.00000
     58     -66.0765      1.00000
     59     -66.0434      1.00000
     60     -66.0364      1.00000
     61     -66.0068      1.00000
     62     -65.9858      1.00000
     63     -65.9025      1.00000
     64     -65.8788      1.00000
     65     -65.8559      1.00000
     66     -65.7819      1.00000
     67     -65.7757      1.00000
     68     -65.7477      1.00000
     69     -65.7357      1.00000
     70     -65.7162      1.00000
     71     -65.7113      1.00000
     72     -65.7038      1.00000
     73     -65.6821      1.00000
     74     -65.6444      1.00000
     75     -65.3267      1.00000
     76     -65.3152      1.00000
     77     -65.2925      1.00000
     78     -65.2902      1.00000
     79     -65.2243      1.00000
     80     -65.2192      1.00000
     81     -65.2173      1.00000
     82     -65.1761      1.00000
     83     -65.1082      1.00000
     84     -65.0844      1.00000
     85     -65.0838      1.00000
     86     -65.0768      1.00000
     87     -65.0728      1.00000
     88     -65.0444      1.00000
     89     -65.0226      1.00000
     90     -65.0004      1.00000
     91     -64.9610      1.00000
     92     -64.9562      1.00000
     93     -25.4967      1.00000
     94     -25.3735      1.00000
     95     -25.2769      1.00000
     96     -24.5959      1.00000
     97     -24.5883      1.00000
     98     -24.5501      1.00000
     99     -24.4100      1.00000
    100     -24.3610      1.00000
    101     -24.3335      1.00000
    102     -24.2023      1.00000
    103     -24.1671      1.00000
    104     -24.1316      1.00000
    105     -23.8321      1.00000
    106     -23.6855      1.00000
    107     -23.2709      1.00000
    108     -22.9329      1.00000
    109     -22.8922      1.00000
    110     -22.8371      1.00000
    111     -22.6933      1.00000
    112     -22.6860      1.00000
    113     -22.5823      1.00000
    114     -22.4938      1.00000
    115     -22.4614      1.00000
    116     -22.4414      1.00000
    117     -22.3793      1.00000
    118     -22.3353      1.00000
    119     -22.2615      1.00000
    120     -22.2571      1.00000
    121     -22.1904      1.00000
    122     -22.1471      1.00000
    123     -22.1424      1.00000
    124     -22.0846      1.00000
    125     -22.0622      1.00000
    126     -22.0440      1.00000
    127     -22.0234      1.00000
    128     -21.9866      1.00000
    129     -21.9497      1.00000
    130     -21.9329      1.00000
    131     -21.9161      1.00000
    132     -21.8582      1.00000
    133     -21.8331      1.00000
    134     -21.8213      1.00000
    135     -21.7934      1.00000
    136     -21.7185      1.00000
    137     -21.7159      1.00000
    138     -21.6837      1.00000
    139     -21.6131      1.00000
    140     -21.5908      1.00000
    141     -21.5231      1.00000
    142     -21.5210      1.00000
    143     -21.4435      1.00000
    144     -21.4363      1.00000
    145     -21.3722      1.00000
    146     -21.3242      1.00000
    147     -21.2440      1.00000
    148     -21.2224      1.00000
    149     -21.1396      1.00000
    150     -20.9554      1.00000
    151     -20.7055      1.00000
    152     -20.6648      1.00000
    153     -20.5655      1.00000
    154     -20.4859      1.00000
    155     -20.4795      1.00000
    156     -20.4312      1.00000
    157     -20.2171      1.00000
    158     -20.2005      1.00000
    159     -20.1203      1.00000
    160     -19.8700      1.00000
    161     -19.8120      1.00000
    162     -18.5800      1.00000
    163     -18.5482      1.00000
    164     -18.4637      1.00000
    165     -13.8848      1.00000
    166     -13.5500      1.00000
    167     -13.4161      1.00000
    168     -12.6661      1.00000
    169     -12.5187      1.00000
    170     -12.4071      1.00000
    171     -12.2504      1.00000
    172     -11.7344      1.00000
    173     -11.6295      1.00000
    174     -11.5605      1.00000
    175     -11.4680      1.00000
    176     -11.3387      1.00000
    177     -11.2191      1.00000
    178     -10.9209      1.00000
    179     -10.8316      1.00000
    180     -10.6043      1.00000
    181     -10.4998      1.00000
    182     -10.4211      1.00000
    183     -10.2155      1.00000
    184     -10.0937      1.00000
    185     -10.0384      1.00000
    186     -10.0197      1.00000
    187      -9.9479      1.00000
    188      -9.8731      1.00000
    189      -9.8206      1.00000
    190      -9.7347      1.00000
    191      -9.6950      1.00000
    192      -9.6430      1.00000
    193      -9.5668      1.00000
    194      -9.5110      1.00000
    195      -9.4544      1.00000
    196      -9.4121      1.00000
    197      -9.2867      1.00000
    198      -9.2634      1.00000
    199      -9.1680      1.00000
    200      -9.1528      1.00000
    201      -9.0586      1.00000
    202      -9.0257      1.00000
    203      -8.9854      1.00000
    204      -8.9596      1.00000
    205      -8.8372      1.00000
    206      -8.7849      1.00000
    207      -8.7071      1.00000
    208      -8.6627      1.00000
    209      -8.6188      1.00000
    210      -8.6006      1.00000
    211      -8.5914      1.00000
    212      -8.5466      1.00000
    213      -8.5236      1.00000
    214      -8.4974      1.00000
    215      -8.4217      1.00000
    216      -8.3147      1.00000
    217      -8.2438      1.00000
    218      -8.1797      1.00000
    219      -8.0139      1.00000
    220      -7.7880      1.00000
    221      -7.7410      1.00000
    222      -7.7099      1.00000
    223      -7.5662      1.00000
    224      -7.4782      1.00000
    225      -7.3929      1.00000
    226      -7.3001      1.00000
    227      -7.2557      1.00000
    228      -7.1645      1.00000
    229      -7.1491      1.00000
    230      -7.0292      1.00000
    231      -6.9199      1.00000
    232      -6.8722      1.00000
    233      -6.8588      1.00000
    234      -6.7539      1.00000
    235      -6.7444      1.00000
    236      -6.6614      1.00000
    237      -6.5698      1.00000
    238      -6.5678      1.00000
    239      -6.5425      1.00000
    240      -6.5276      1.00000
    241      -6.5019      1.00000
    242      -6.4408      1.00000
    243      -6.4138      1.00000
    244      -6.3917      1.00000
    245      -6.3786      1.00000
    246      -6.3543      1.00000
    247      -6.3363      1.00000
    248      -6.2969      1.00000
    249      -6.2730      1.00000
    250      -6.2534      1.00000
    251      -6.2499      1.00000
    252      -6.2122      1.00000
    253      -6.1907      1.00000
    254      -6.1474      1.00000
    255      -6.1361      1.00000
    256      -6.1007      1.00000
    257      -6.0644      1.00000
    258      -6.0098      1.00000
    259      -5.9884      1.00000
    260      -5.9562      1.00000
    261      -5.9392      1.00000
    262      -5.8863      1.00000
    263      -5.8123      1.00000
    264      -5.7398      1.00000
    265      -5.7206      1.00000
    266      -5.6908      1.00000
    267      -5.6791      1.00000
    268      -5.6758      1.00000
    269      -5.6375      1.00000
    270      -5.6039      1.00000
    271      -5.5329      1.00000
    272      -5.5096      1.00000
    273      -5.4716      1.00000
    274      -5.4426      1.00000
    275      -5.3331      1.00000
    276      -5.2932      1.00000
    277      -5.2576      1.00000
    278      -5.2300      1.00000
    279      -5.1846      1.00000
    280      -5.1587      1.00000
    281      -5.1419      1.00000
    282      -5.1216      1.00000
    283      -5.0758      1.00000
    284      -5.0676      1.00000
    285      -5.0430      1.00000
    286      -5.0211      1.00000
    287      -5.0003      1.00000
    288      -4.9519      1.00000
    289      -4.9411      1.00000
    290      -4.9322      1.00000
    291      -4.8832      1.00000
    292      -4.8745      1.00000
    293      -4.8505      1.00000
    294      -4.8163      1.00000
    295      -4.8002      1.00000
    296      -4.7775      1.00000
    297      -4.7585      1.00000
    298      -4.7191      1.00000
    299      -4.6859      1.00000
    300      -4.6279      1.00000
    301      -4.6147      1.00000
    302      -4.5937      1.00000
    303      -4.5665      1.00000
    304      -4.5519      1.00000
    305      -4.5273      1.00000
    306      -4.5191      1.00000
    307      -4.4751      1.00000
    308      -4.4639      1.00000
    309      -4.4462      1.00000
    310      -4.4312      1.00000
    311      -4.4092      1.00000
    312      -4.3957      1.00000
    313      -4.3642      1.00000
    314      -4.3293      1.00000
    315      -4.3102      1.00000
    316      -4.2431      1.00000
    317      -4.2284      1.00000
    318      -4.2228      1.00000
    319      -4.1596      1.00000
    320      -4.1313      1.00000
    321      -4.1205      1.00000
    322      -4.0769      1.00000
    323      -4.0655      1.00000
    324      -4.0588      1.00000
    325      -4.0246      1.00000
    326      -3.9931      1.00000
    327      -3.9762      1.00000
    328      -3.9576      1.00000
    329      -3.9455      1.00000
    330      -3.9212      1.00000
    331      -3.9117      1.00000
    332      -3.8938      1.00000
    333      -3.8681      1.00000
    334      -3.8529      1.00000
    335      -3.8258      1.00000
    336      -3.8030      1.00000
    337      -3.7722      1.00000
    338      -3.7359      1.00000
    339      -3.7266      1.00000
    340      -3.6555      1.00000
    341      -3.6397      1.00000
    342      -3.6322      1.00000
    343      -3.6134      1.00000
    344      -3.6003      1.00000
    345      -3.5670      1.00000
    346      -3.5387      1.00000
    347      -3.5045      1.00000
    348      -3.4919      1.00000
    349      -3.4527      1.00000
    350      -3.4375      1.00000
    351      -3.4099      1.00000
    352      -3.3887      1.00000
    353      -3.3256      1.00000
    354      -3.2931      1.00000
    355      -3.2863      1.00000
    356      -3.2472      1.00000
    357      -3.2226      1.00000
    358      -3.2105      1.00000
    359      -3.1447      1.00000
    360      -3.1281      1.00000
    361      -3.1150      1.00000
    362      -3.0845      1.00000
    363      -3.0403      1.00000
    364      -3.0302      1.00000
    365      -3.0174      1.00000
    366      -2.9756      1.00000
    367      -2.9524      1.00000
    368      -2.9371      1.00000
    369      -2.8733      1.00000
    370      -2.8260      1.00000
    371      -2.8029      1.00000
    372      -2.7344      1.00000
    373      -2.5500      1.00000
    374      -2.4717      1.00000
    375      -2.2881      1.00000
    376      -2.2230      1.00000
    377      -2.1495      1.00000
    378      -2.0586      1.00000
    379      -2.0251      1.00000
    380      -1.9560      1.00000
    381       0.8294      1.00000
    382       0.8704      1.00000
    383       0.8750      1.00000
    384       0.9174      1.00000
    385       1.0653      1.00000
    386       2.8315      0.00000
    387       3.7255      0.00000
    388       4.3627      0.00000
    389       4.4820      0.00000
    390       4.8952      0.00000
    391       4.9901      0.00000
    392       5.0402      0.00000
    393       5.0923      0.00000
    394       5.1632      0.00000
    395       5.4570      0.00000
    396       5.5302      0.00000
    397       5.6308      0.00000
    398       5.7271      0.00000
    399       5.7704      0.00000
    400       5.8296      0.00000
    401       5.9140      0.00000
    402       5.9187      0.00000
    403       5.9762      0.00000
    404       6.0150      0.00000
    405       6.0467      0.00000
    406       6.0848      0.00000
    407       6.2204      0.00000
    408       6.2863      0.00000
    409       6.4898      0.00000
    410       6.5222      0.00000
    411       6.5412      0.00000
    412       6.6071      0.00000
    413       6.6736      0.00000
    414       6.7124      0.00000
    415       6.7480      0.00000
    416       6.7858      0.00000
    417       6.8415      0.00000
    418       6.8701      0.00000
    419       6.8900      0.00000
    420       6.9116      0.00000
    421       6.9276      0.00000
    422       6.9849      0.00000
    423       7.0090      0.00000
    424       7.0298      0.00000
    425       7.0549      0.00000
    426       7.0987      0.00000
    427       7.1333      0.00000
    428       7.1451      0.00000
    429       7.1858      0.00000
    430       7.2039      0.00000
    431       7.2238      0.00000
    432       7.2473      0.00000
    433       7.3011      0.00000
    434       7.3099      0.00000
    435       7.3287      0.00000
    436       7.3597      0.00000
    437       7.3631      0.00000
    438       7.3955      0.00000
    439       7.4543      0.00000
    440       7.4684      0.00000
    441       7.4877      0.00000
    442       7.5028      0.00000
    443       7.5312      0.00000
    444       7.5865      0.00000
    445       7.6035      0.00000
    446       7.6151      0.00000
    447       7.6483      0.00000
    448       7.6532      0.00000
    449       7.7208      0.00000
    450       7.7448      0.00000
    451       7.7853      0.00000
    452       7.7903      0.00000
    453       7.8188      0.00000
    454       7.8421      0.00000
    455       7.8632      0.00000
    456       7.9244      0.00000
    457       7.9341      0.00000
    458       7.9574      0.00000
    459       7.9990      0.00000
    460       8.0192      0.00000
    461       8.0404      0.00000
    462       8.0641      0.00000
    463       8.0695      0.00000
    464       8.1037      0.00000
    465       8.1203      0.00000
    466       8.1764      0.00000
    467       8.2020      0.00000
    468       8.2269      0.00000
    469       8.2594      0.00000
    470       8.2945      0.00000
    471       8.3125      0.00000
    472       8.3461      0.00000
    473       8.3734      0.00000
    474       8.3916      0.00000
    475       8.4193      0.00000
    476       8.4390      0.00000
    477       8.4893      0.00000
    478       8.5128      0.00000
    479       8.5450      0.00000
    480       8.5908      0.00000
    481       8.6243      0.00000
    482       8.6396      0.00000
    483       8.6674      0.00000
    484       8.7077      0.00000
    485       8.7364      0.00000
    486       8.7489      0.00000
    487       8.7784      0.00000
    488       8.8413      0.00000
    489       8.8458      0.00000
    490       8.9220      0.00000
    491       8.9298      0.00000
    492       8.9918      0.00000
    493       9.0047      0.00000
    494       9.0246      0.00000
    495       9.0559      0.00000
    496       9.0974      0.00000
    497       9.1082      0.00000
    498       9.1254      0.00000
    499       9.1550      0.00000
    500       9.1778      0.00000
    501       9.2005      0.00000
    502       9.2705      0.00000
    503       9.2781      0.00000
    504       9.3245      0.00000
    505       9.3749      0.00000
    506       9.3809      0.00000
    507       9.3993      0.00000
    508       9.4655      0.00000
    509       9.4707      0.00000
    510       9.5284      0.00000
    511       9.5596      0.00000
    512       9.5956      0.00000
    513       9.6518      0.00000
    514       9.6711      0.00000
    515       9.6828      0.00000
    516       9.7399      0.00000
    517       9.7966      0.00000
    518       9.8210      0.00000
    519       9.8829      0.00000
    520       9.8995      0.00000
 Fermi energy:         1.7711114400

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -139.2562      1.00000
      2    -139.2368      1.00000
      3    -139.0091      1.00000
      4    -138.7945      1.00000
      5    -138.7380      1.00000
      6    -138.1966      1.00000
      7    -138.0838      1.00000
      8    -138.0037      1.00000
      9    -112.6876      1.00000
     10    -106.8954      1.00000
     11    -106.6684      1.00000
     12    -106.3430      1.00000
     13    -106.2832      1.00000
     14    -106.1502      1.00000
     15    -106.0138      1.00000
     16    -106.0134      1.00000
     17    -105.9520      1.00000
     18    -105.5515      1.00000
     19    -105.5469      1.00000
     20    -105.4415      1.00000
     21    -105.3251      1.00000
     22    -105.3019      1.00000
     23    -105.2918      1.00000
     24     -93.5090      1.00000
     25     -93.4838      1.00000
     26     -93.4788      1.00000
     27     -93.4654      1.00000
     28     -93.4309      1.00000
     29     -93.4118      1.00000
     30     -93.2530      1.00000
     31     -93.2371      1.00000
     32     -93.1893      1.00000
     33     -93.0481      1.00000
     34     -93.0146      1.00000
     35     -92.9897      1.00000
     36     -92.9695      1.00000
     37     -92.9640      1.00000
     38     -92.9054      1.00000
     39     -92.4685      1.00000
     40     -92.4023      1.00000
     41     -92.3579      1.00000
     42     -92.3532      1.00000
     43     -92.3074      1.00000
     44     -92.2745      1.00000
     45     -92.2369      1.00000
     46     -92.2140      1.00000
     47     -92.1647      1.00000
     48     -68.6312      1.00000
     49     -68.6180      1.00000
     50     -68.5687      1.00000
     51     -66.6368      1.00000
     52     -66.6241      1.00000
     53     -66.6119      1.00000
     54     -66.4144      1.00000
     55     -66.3951      1.00000
     56     -66.3815      1.00000
     57     -66.0997      1.00000
     58     -66.0765      1.00000
     59     -66.0435      1.00000
     60     -66.0364      1.00000
     61     -66.0069      1.00000
     62     -65.9859      1.00000
     63     -65.9030      1.00000
     64     -65.8792      1.00000
     65     -65.8565      1.00000
     66     -65.7819      1.00000
     67     -65.7758      1.00000
     68     -65.7477      1.00000
     69     -65.7357      1.00000
     70     -65.7163      1.00000
     71     -65.7113      1.00000
     72     -65.7038      1.00000
     73     -65.6823      1.00000
     74     -65.6446      1.00000
     75     -65.3267      1.00000
     76     -65.3152      1.00000
     77     -65.2925      1.00000
     78     -65.2902      1.00000
     79     -65.2244      1.00000
     80     -65.2192      1.00000
     81     -65.2173      1.00000
     82     -65.1761      1.00000
     83     -65.1083      1.00000
     84     -65.0844      1.00000
     85     -65.0838      1.00000
     86     -65.0768      1.00000
     87     -65.0728      1.00000
     88     -65.0444      1.00000
     89     -65.0226      1.00000
     90     -65.0004      1.00000
     91     -64.9610      1.00000
     92     -64.9562      1.00000
     93     -25.4969      1.00000
     94     -25.3735      1.00000
     95     -25.2773      1.00000
     96     -24.5986      1.00000
     97     -24.5896      1.00000
     98     -24.5509      1.00000
     99     -24.4105      1.00000
    100     -24.3613      1.00000
    101     -24.3339      1.00000
    102     -24.2026      1.00000
    103     -24.1671      1.00000
    104     -24.1321      1.00000
    105     -23.8324      1.00000
    106     -23.6860      1.00000
    107     -23.2717      1.00000
    108     -22.9344      1.00000
    109     -22.8931      1.00000
    110     -22.8380      1.00000
    111     -22.6943      1.00000
    112     -22.6866      1.00000
    113     -22.5824      1.00000
    114     -22.4961      1.00000
    115     -22.4619      1.00000
    116     -22.4433      1.00000
    117     -22.3797      1.00000
    118     -22.3356      1.00000
    119     -22.2649      1.00000
    120     -22.2591      1.00000
    121     -22.1912      1.00000
    122     -22.1476      1.00000
    123     -22.1428      1.00000
    124     -22.0847      1.00000
    125     -22.0623      1.00000
    126     -22.0445      1.00000
    127     -22.0242      1.00000
    128     -21.9896      1.00000
    129     -21.9525      1.00000
    130     -21.9339      1.00000
    131     -21.9215      1.00000
    132     -21.8589      1.00000
    133     -21.8366      1.00000
    134     -21.8224      1.00000
    135     -21.7944      1.00000
    136     -21.7186      1.00000
    137     -21.7162      1.00000
    138     -21.6838      1.00000
    139     -21.6158      1.00000
    140     -21.5909      1.00000
    141     -21.5232      1.00000
    142     -21.5211      1.00000
    143     -21.4459      1.00000
    144     -21.4381      1.00000
    145     -21.3732      1.00000
    146     -21.3250      1.00000
    147     -21.2444      1.00000
    148     -21.2251      1.00000
    149     -21.1402      1.00000
    150     -20.9952      1.00000
    151     -20.7156      1.00000
    152     -20.6662      1.00000
    153     -20.5662      1.00000
    154     -20.5045      1.00000
    155     -20.4796      1.00000
    156     -20.4314      1.00000
    157     -20.2177      1.00000
    158     -20.2009      1.00000
    159     -20.1204      1.00000
    160     -19.8707      1.00000
    161     -19.8123      1.00000
    162     -18.5800      1.00000
    163     -18.5482      1.00000
    164     -18.4637      1.00000
    165     -13.8852      1.00000
    166     -13.5510      1.00000
    167     -13.4164      1.00000
    168     -12.6666      1.00000
    169     -12.5200      1.00000
    170     -12.4082      1.00000
    171     -12.2514      1.00000
    172     -11.7351      1.00000
    173     -11.6318      1.00000
    174     -11.5613      1.00000
    175     -11.4683      1.00000
    176     -11.3399      1.00000
    177     -11.2200      1.00000
    178     -10.9222      1.00000
    179     -10.8325      1.00000
    180     -10.6052      1.00000
    181     -10.5015      1.00000
    182     -10.4216      1.00000
    183     -10.2172      1.00000
    184     -10.0953      1.00000
    185     -10.0389      1.00000
    186     -10.0205      1.00000
    187      -9.9484      1.00000
    188      -9.8734      1.00000
    189      -9.8211      1.00000
    190      -9.7352      1.00000
    191      -9.6959      1.00000
    192      -9.6439      1.00000
    193      -9.5688      1.00000
    194      -9.5119      1.00000
    195      -9.4553      1.00000
    196      -9.4135      1.00000
    197      -9.2873      1.00000
    198      -9.2656      1.00000
    199      -9.1685      1.00000
    200      -9.1536      1.00000
    201      -9.0592      1.00000
    202      -9.0261      1.00000
    203      -8.9860      1.00000
    204      -8.9605      1.00000
    205      -8.8385      1.00000
    206      -8.7853      1.00000
    207      -8.7079      1.00000
    208      -8.6647      1.00000
    209      -8.6204      1.00000
    210      -8.6015      1.00000
    211      -8.5920      1.00000
    212      -8.5472      1.00000
    213      -8.5255      1.00000
    214      -8.4987      1.00000
    215      -8.4228      1.00000
    216      -8.3159      1.00000
    217      -8.2445      1.00000
    218      -8.1805      1.00000
    219      -8.0157      1.00000
    220      -7.7888      1.00000
    221      -7.7434      1.00000
    222      -7.7109      1.00000
    223      -7.5719      1.00000
    224      -7.4834      1.00000
    225      -7.3930      1.00000
    226      -7.3010      1.00000
    227      -7.2566      1.00000
    228      -7.1824      1.00000
    229      -7.1546      1.00000
    230      -7.0328      1.00000
    231      -6.9210      1.00000
    232      -6.8735      1.00000
    233      -6.8599      1.00000
    234      -6.7561      1.00000
    235      -6.7466      1.00000
    236      -6.6627      1.00000
    237      -6.5706      1.00000
    238      -6.5685      1.00000
    239      -6.5436      1.00000
    240      -6.5286      1.00000
    241      -6.5030      1.00000
    242      -6.4417      1.00000
    243      -6.4143      1.00000
    244      -6.3939      1.00000
    245      -6.3801      1.00000
    246      -6.3560      1.00000
    247      -6.3369      1.00000
    248      -6.2978      1.00000
    249      -6.2737      1.00000
    250      -6.2550      1.00000
    251      -6.2514      1.00000
    252      -6.2129      1.00000
    253      -6.1916      1.00000
    254      -6.1495      1.00000
    255      -6.1380      1.00000
    256      -6.1018      1.00000
    257      -6.0676      1.00000
    258      -6.0125      1.00000
    259      -5.9903      1.00000
    260      -5.9574      1.00000
    261      -5.9446      1.00000
    262      -5.8872      1.00000
    263      -5.8152      1.00000
    264      -5.7416      1.00000
    265      -5.7249      1.00000
    266      -5.7117      1.00000
    267      -5.6826      1.00000
    268      -5.6771      1.00000
    269      -5.6547      1.00000
    270      -5.6057      1.00000
    271      -5.5341      1.00000
    272      -5.5102      1.00000
    273      -5.4740      1.00000
    274      -5.4440      1.00000
    275      -5.3357      1.00000
    276      -5.2936      1.00000
    277      -5.2608      1.00000
    278      -5.2307      1.00000
    279      -5.1870      1.00000
    280      -5.1607      1.00000
    281      -5.1437      1.00000
    282      -5.1259      1.00000
    283      -5.0787      1.00000
    284      -5.0695      1.00000
    285      -5.0511      1.00000
    286      -5.0228      1.00000
    287      -5.0060      1.00000
    288      -4.9532      1.00000
    289      -4.9444      1.00000
    290      -4.9341      1.00000
    291      -4.8858      1.00000
    292      -4.8795      1.00000
    293      -4.8516      1.00000
    294      -4.8208      1.00000
    295      -4.8035      1.00000
    296      -4.7805      1.00000
    297      -4.7611      1.00000
    298      -4.7199      1.00000
    299      -4.6971      1.00000
    300      -4.6516      1.00000
    301      -4.6244      1.00000
    302      -4.6085      1.00000
    303      -4.5698      1.00000
    304      -4.5541      1.00000
    305      -4.5280      1.00000
    306      -4.5197      1.00000
    307      -4.4755      1.00000
    308      -4.4661      1.00000
    309      -4.4473      1.00000
    310      -4.4318      1.00000
    311      -4.4120      1.00000
    312      -4.3963      1.00000
    313      -4.3651      1.00000
    314      -4.3300      1.00000
    315      -4.3123      1.00000
    316      -4.2456      1.00000
    317      -4.2297      1.00000
    318      -4.2274      1.00000
    319      -4.1635      1.00000
    320      -4.1365      1.00000
    321      -4.1229      1.00000
    322      -4.0803      1.00000
    323      -4.0671      1.00000
    324      -4.0603      1.00000
    325      -4.0278      1.00000
    326      -3.9940      1.00000
    327      -3.9770      1.00000
    328      -3.9601      1.00000
    329      -3.9484      1.00000
    330      -3.9220      1.00000
    331      -3.9132      1.00000
    332      -3.8954      1.00000
    333      -3.8698      1.00000
    334      -3.8554      1.00000
    335      -3.8271      1.00000
    336      -3.8039      1.00000
    337      -3.7755      1.00000
    338      -3.7373      1.00000
    339      -3.7274      1.00000
    340      -3.6563      1.00000
    341      -3.6447      1.00000
    342      -3.6330      1.00000
    343      -3.6139      1.00000
    344      -3.6018      1.00000
    345      -3.5716      1.00000
    346      -3.5400      1.00000
    347      -3.5110      1.00000
    348      -3.4931      1.00000
    349      -3.4571      1.00000
    350      -3.4386      1.00000
    351      -3.4116      1.00000
    352      -3.3911      1.00000
    353      -3.3278      1.00000
    354      -3.2958      1.00000
    355      -3.2867      1.00000
    356      -3.2503      1.00000
    357      -3.2238      1.00000
    358      -3.2123      1.00000
    359      -3.1479      1.00000
    360      -3.1324      1.00000
    361      -3.1178      1.00000
    362      -3.0874      1.00000
    363      -3.0414      1.00000
    364      -3.0322      1.00000
    365      -3.0181      1.00000
    366      -2.9763      1.00000
    367      -2.9546      1.00000
    368      -2.9393      1.00000
    369      -2.8773      1.00000
    370      -2.8266      1.00000
    371      -2.8043      1.00000
    372      -2.7354      1.00000
    373      -2.5510      1.00000
    374      -2.4722      1.00000
    375      -2.2883      1.00000
    376      -2.2230      1.00000
    377      -2.1497      1.00000
    378      -2.0586      1.00000
    379      -2.0251      1.00000
    380      -1.9560      1.00000
    381       0.6534      1.00000
    382       0.6763      1.00000
    383       0.7000      1.00000
    384       0.7261      1.00000
    385       0.7413      1.00000
    386       1.5123      1.00000
    387       3.6243      0.00000
    388       4.3386      0.00000
    389       4.4505      0.00000
    390       4.7422      0.00000
    391       4.9122      0.00000
    392       5.0104      0.00000
    393       5.0413      0.00000
    394       5.0918      0.00000
    395       5.4174      0.00000
    396       5.4645      0.00000
    397       5.4771      0.00000
    398       5.5591      0.00000
    399       5.7452      0.00000
    400       5.7721      0.00000
    401       5.8962      0.00000
    402       5.9088      0.00000
    403       5.9624      0.00000
    404       6.0112      0.00000
    405       6.0412      0.00000
    406       6.0745      0.00000
    407       6.2091      0.00000
    408       6.2389      0.00000
    409       6.4116      0.00000
    410       6.4307      0.00000
    411       6.4984      0.00000
    412       6.5702      0.00000
    413       6.6034      0.00000
    414       6.6664      0.00000
    415       6.7247      0.00000
    416       6.7792      0.00000
    417       6.8181      0.00000
    418       6.8591      0.00000
    419       6.8636      0.00000
    420       6.8977      0.00000
    421       6.9127      0.00000
    422       6.9719      0.00000
    423       6.9872      0.00000
    424       7.0173      0.00000
    425       7.0399      0.00000
    426       7.0830      0.00000
    427       7.1191      0.00000
    428       7.1352      0.00000
    429       7.1666      0.00000
    430       7.1906      0.00000
    431       7.2059      0.00000
    432       7.2316      0.00000
    433       7.2770      0.00000
    434       7.2927      0.00000
    435       7.3210      0.00000
    436       7.3422      0.00000
    437       7.3561      0.00000
    438       7.3846      0.00000
    439       7.4378      0.00000
    440       7.4634      0.00000
    441       7.4664      0.00000
    442       7.4953      0.00000
    443       7.5159      0.00000
    444       7.5546      0.00000
    445       7.5886      0.00000
    446       7.6092      0.00000
    447       7.6324      0.00000
    448       7.6433      0.00000
    449       7.7085      0.00000
    450       7.7256      0.00000
    451       7.7733      0.00000
    452       7.7750      0.00000
    453       7.8118      0.00000
    454       7.8295      0.00000
    455       7.8588      0.00000
    456       7.8891      0.00000
    457       7.9261      0.00000
    458       7.9417      0.00000
    459       7.9879      0.00000
    460       7.9894      0.00000
    461       8.0257      0.00000
    462       8.0378      0.00000
    463       8.0551      0.00000
    464       8.0887      0.00000
    465       8.0946      0.00000
    466       8.1661      0.00000
    467       8.1958      0.00000
    468       8.2157      0.00000
    469       8.2450      0.00000
    470       8.2779      0.00000
    471       8.2949      0.00000
    472       8.3233      0.00000
    473       8.3461      0.00000
    474       8.3801      0.00000
    475       8.3999      0.00000
    476       8.4334      0.00000
    477       8.4776      0.00000
    478       8.5037      0.00000
    479       8.5280      0.00000
    480       8.5844      0.00000
    481       8.6037      0.00000
    482       8.6320      0.00000
    483       8.6508      0.00000
    484       8.6822      0.00000
    485       8.7265      0.00000
    486       8.7387      0.00000
    487       8.7655      0.00000
    488       8.8320      0.00000
    489       8.8366      0.00000
    490       8.9063      0.00000
    491       8.9182      0.00000
    492       8.9728      0.00000
    493       8.9926      0.00000
    494       9.0100      0.00000
    495       9.0423      0.00000
    496       9.0804      0.00000
    497       9.0922      0.00000
    498       9.1172      0.00000
    499       9.1452      0.00000
    500       9.1712      0.00000
    501       9.1942      0.00000
    502       9.2591      0.00000
    503       9.2742      0.00000
    504       9.3087      0.00000
    505       9.3622      0.00000
    506       9.3733      0.00000
    507       9.3838      0.00000
    508       9.4604      0.00000
    509       9.4656      0.00000
    510       9.5212      0.00000
    511       9.5464      0.00000
    512       9.5890      0.00000
    513       9.6462      0.00000
    514       9.6657      0.00000
    515       9.6699      0.00000
    516       9.7198      0.00000
    517       9.7934      0.00000
    518       9.8053      0.00000
    519       9.8773      0.00000
    520       9.8943      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
-79.971  15.778 -16.166  -0.005   0.017   0.027  -0.004   0.015
 15.778   3.760  -6.488   0.000  -0.003  -0.004   0.000  -0.002
-16.166  -6.488  15.918   0.004   0.016  -0.019   0.002   0.012
 -0.005   0.000   0.004 -72.340   0.003   0.007 -63.095   0.005
  0.017  -0.003   0.016   0.003 -72.330   0.010   0.005 -63.081
  0.027  -0.004  -0.019   0.007   0.010 -72.336   0.004   0.001
 -0.004   0.000   0.002 -63.095   0.005   0.004 -55.080   0.005
  0.015  -0.002   0.012   0.005 -63.081   0.001   0.005 -55.063
  0.022  -0.002  -0.012   0.004   0.001 -63.081   0.001  -0.005
 -0.000   0.002  -0.007   9.146  -0.018   0.027   5.510  -0.020
  0.013   0.001  -0.006  -0.018   9.089   0.081  -0.020   5.448
  0.006  -0.006   0.028   0.027   0.081   9.038   0.029   0.088
  0.006  -0.014   0.015   0.039  -0.003  -0.002   0.036  -0.003
  0.004   0.010  -0.012   0.003  -0.003  -0.003   0.002  -0.003
  0.005   0.001  -0.003   0.006   0.003  -0.023   0.005   0.002
  0.006  -0.042   0.048  -0.003   0.028   0.016  -0.003   0.026
  0.005   0.029  -0.034   0.011   0.006   0.030   0.010   0.006
 -0.025   0.007   0.028  -0.023   0.002   0.002  -0.020   0.001
  0.011  -0.004  -0.019  -0.005   0.003   0.002  -0.004   0.002
 -0.003  -0.000   0.000  -0.003  -0.005   0.014  -0.002  -0.005
 -0.066   0.020   0.082   0.002  -0.018  -0.011   0.001  -0.016
  0.039  -0.013  -0.055  -0.005  -0.003  -0.020  -0.004  -0.002
  0.043   0.017  -0.009  -0.011  -0.001   0.003  -0.015  -0.001
 -0.027  -0.013   0.007   0.014   0.002  -0.001   0.014   0.002
 -0.000  -0.001   0.001  -0.002   0.015   0.005  -0.003   0.015
  0.123   0.052  -0.029  -0.001  -0.013   0.018  -0.001  -0.015
 -0.081  -0.037   0.019  -0.003   0.002  -0.011  -0.005   0.001
  0.002   0.001  -0.002   0.016   0.004  -0.011   0.012   0.003
 -0.001  -0.001  -0.001  -0.017  -0.010   0.012  -0.013  -0.007
  0.001   0.000  -0.002   0.005   0.007  -0.000   0.004   0.006
 -0.002  -0.001  -0.001  -0.005  -0.004   0.020  -0.004  -0.002
 -0.002  -0.001  -0.000  -0.000  -0.025   0.004  -0.000  -0.019
  0.003   0.002   0.001  -0.001   0.022  -0.030  -0.001   0.017
 -0.002  -0.001   0.001   0.004  -0.005   0.023   0.003  -0.004
 -0.005  -0.002  -0.002  -0.020  -0.012   0.019  -0.026  -0.011
  0.003  -0.000   0.001   0.017   0.018  -0.026   0.025   0.020
 -0.003  -0.001  -0.001  -0.009  -0.013   0.004  -0.010  -0.014
  0.004  -0.000   0.002   0.009   0.010  -0.032   0.010   0.010
  0.004   0.000   0.001   0.004   0.035  -0.017   0.003   0.043
 -0.007   0.000  -0.002  -0.003  -0.043   0.054  -0.002  -0.047
  0.004   0.001   0.001   0.001   0.015  -0.041  -0.002   0.014
 pseudopotential strength for first ion, spin component:           2
-80.010  15.799 -16.152  -0.007   0.010   0.040  -0.006   0.008
 15.799   3.735  -6.568   0.002   0.002  -0.011   0.002   0.002
-16.152  -6.568  15.473  -0.003  -0.003   0.017  -0.002  -0.000
 -0.007   0.002  -0.003 -72.415   0.015  -0.003 -63.148   0.013
  0.010   0.002  -0.003   0.015 -72.359  -0.017   0.013 -63.102
  0.040  -0.011   0.017  -0.003  -0.017 -72.347  -0.002  -0.015
 -0.006   0.002  -0.002 -63.148   0.013  -0.002 -55.121   0.011
  0.008   0.002  -0.000   0.013 -63.102  -0.015   0.011 -55.082
  0.035  -0.011   0.007  -0.002  -0.015 -63.091  -0.002  -0.012
 -0.007  -0.001   0.004   9.096   0.007  -0.002   5.449   0.005
 -0.011  -0.009   0.028   0.007   9.128  -0.010   0.005   5.474
  0.049   0.009  -0.045  -0.002  -0.010   9.130  -0.000  -0.004
 -0.004   0.001  -0.013   0.040  -0.001  -0.006   0.034  -0.001
  0.016  -0.003   0.011   0.003  -0.005  -0.001   0.003  -0.004
  0.013  -0.004   0.005   0.005   0.004  -0.023   0.004   0.004
 -0.021   0.003  -0.038  -0.001   0.037   0.005  -0.001   0.030
  0.038  -0.006   0.031   0.008   0.001   0.036   0.007   0.002
 -0.002  -0.003   0.019  -0.030  -0.002   0.009  -0.029  -0.001
 -0.011   0.004  -0.013  -0.002   0.007  -0.002   0.000   0.006
 -0.014   0.003   0.002  -0.002  -0.004   0.016  -0.002  -0.001
  0.002  -0.011   0.053  -0.002  -0.038   0.010  -0.001  -0.034
 -0.022   0.011  -0.039  -0.002   0.006  -0.037  -0.002   0.004
  0.005   0.008  -0.005   0.024   0.005  -0.012   0.020   0.005
  0.006  -0.006   0.005  -0.004  -0.009   0.005  -0.004  -0.008
  0.014   0.000   0.002  -0.000  -0.002  -0.012  -0.001  -0.003
  0.009   0.025  -0.015   0.005   0.042  -0.026   0.005   0.038
  0.011  -0.018   0.014  -0.004  -0.011   0.038  -0.004  -0.011
  0.003   0.000  -0.009   0.004  -0.001   0.001   0.003  -0.001
 -0.003  -0.000   0.008  -0.003   0.001  -0.000  -0.002   0.001
  0.002   0.000  -0.004   0.001   0.001   0.001   0.001   0.000
 -0.003  -0.000   0.011  -0.001   0.001   0.001  -0.001   0.001
 -0.003  -0.000   0.009   0.001  -0.002  -0.003   0.001  -0.000
  0.006   0.000  -0.018  -0.002   0.001   0.001  -0.002  -0.000
 -0.003  -0.000   0.010   0.002   0.002   0.001   0.001   0.001
 -0.005  -0.005   0.001  -0.021   0.007  -0.006  -0.020   0.006
  0.004   0.004  -0.000   0.013  -0.006   0.004   0.013  -0.005
 -0.003  -0.002   0.001  -0.009  -0.005  -0.004  -0.008  -0.005
  0.004   0.005  -0.000   0.004  -0.013   0.001   0.004  -0.011
  0.005   0.005  -0.001  -0.004   0.007   0.011  -0.004   0.009
 -0.008  -0.009   0.001   0.013  -0.001  -0.010   0.012  -0.002
  0.005   0.005  -0.000  -0.007  -0.009  -0.007  -0.007  -0.008
 total augmentation occupancy for first ion, spin component:           1
  2.002   0.007   0.005  -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
  0.007   1.066  -0.001   0.010   0.051  -0.136  -0.011  -0.055   0.145   0.001   0.002  -0.005   0.061  -0.049  -0.002   0.193
  0.005  -0.001   0.000  -0.000  -0.001   0.002   0.000   0.001  -0.001  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.010  -0.000   2.009   0.045  -0.075  -0.030  -0.048   0.080   0.002   0.001  -0.002   0.040  -0.005   0.021  -0.023
 -0.000   0.051  -0.001   0.045   2.134  -0.200  -0.048  -0.162   0.213   0.001   0.005  -0.005  -0.021   0.017  -0.009  -0.042
  0.000  -0.136   0.002  -0.075  -0.200   2.314   0.080   0.213  -0.355  -0.002  -0.005   0.010   0.034  -0.019  -0.024   0.098
  0.000  -0.011   0.000  -0.030  -0.048   0.080   0.057   0.051  -0.086  -0.001  -0.001   0.002  -0.044   0.005  -0.023   0.025
  0.000  -0.055   0.001  -0.048  -0.162   0.213   0.051   0.198  -0.226  -0.001  -0.005   0.006   0.023  -0.019   0.010   0.045
 -0.001   0.145  -0.001   0.080   0.213  -0.355  -0.086  -0.226   0.404   0.002   0.006  -0.010  -0.037   0.021   0.027  -0.107
 -0.000   0.001  -0.000   0.002   0.001  -0.002  -0.001  -0.001   0.002   0.000   0.000  -0.000   0.002  -0.001   0.001  -0.001
 -0.000   0.002  -0.000   0.001   0.005  -0.005  -0.001  -0.005   0.006   0.000   0.000  -0.000  -0.001   0.001  -0.001  -0.001
  0.000  -0.005   0.000  -0.002  -0.005   0.010   0.002   0.006  -0.010  -0.000  -0.000   0.000   0.001  -0.001  -0.001   0.003
  0.000   0.061  -0.000   0.040  -0.021   0.034  -0.044   0.023  -0.037   0.002  -0.001   0.001   1.995   0.004  -0.001  -0.015
 -0.000  -0.049   0.000  -0.005   0.017  -0.019   0.005  -0.019   0.021  -0.001   0.001  -0.001   0.004   2.001   0.004   0.010
  0.000  -0.002   0.000   0.021  -0.009  -0.024  -0.023   0.010   0.027   0.001  -0.001  -0.001  -0.001   0.004   2.003  -0.000
  0.000   0.193  -0.000  -0.023  -0.042   0.098   0.025   0.045  -0.107  -0.001  -0.001   0.003  -0.015   0.010  -0.000   1.961
 -0.000  -0.138   0.000   0.047   0.042  -0.034  -0.051  -0.046   0.037   0.002   0.001  -0.001   0.008  -0.009  -0.005   0.032
  0.000  -0.004  -0.000   0.005   0.005  -0.009  -0.005  -0.005   0.010   0.000   0.000  -0.000  -0.007   0.000   0.001   0.000
 -0.000   0.001   0.000  -0.002  -0.005   0.005   0.003   0.005  -0.005  -0.000  -0.000   0.000   0.000  -0.008  -0.002   0.000
  0.000  -0.002   0.000   0.000  -0.001  -0.002  -0.000   0.001   0.002   0.000  -0.000  -0.000   0.001  -0.002  -0.008   0.001
  0.001  -0.009  -0.000   0.005   0.019  -0.024  -0.005  -0.021   0.026   0.000   0.000  -0.001   0.000   0.000   0.001  -0.009
 -0.000   0.005   0.000  -0.003  -0.010   0.018   0.004   0.011  -0.020  -0.000  -0.000   0.000   0.001   0.001   0.002   0.000
  0.000  -0.000  -0.000   0.001   0.001  -0.001  -0.001  -0.001   0.001   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000  -0.001  -0.001   0.001   0.000   0.001  -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  -0.001   0.000
  0.000  -0.001  -0.000   0.001   0.003  -0.004  -0.001  -0.003   0.004   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.001
 -0.000   0.001   0.000  -0.000  -0.001   0.003   0.000   0.002  -0.003  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000
 -0.001  -0.001   0.000  -0.004  -0.003   0.006   0.002   0.003  -0.005  -0.000  -0.000   0.000  -0.005  -0.001   0.001   0.000
  0.000  -0.000  -0.000   0.005   0.005  -0.006  -0.002  -0.004   0.005   0.000   0.000  -0.000   0.000  -0.004   0.000  -0.001
 -0.000  -0.001   0.000  -0.001  -0.002   0.000   0.000   0.001  -0.001  -0.000  -0.000   0.000   0.003   0.002   0.001   0.000
  0.001  -0.000  -0.000   0.002   0.005  -0.009  -0.001  -0.004   0.007   0.000   0.000  -0.000  -0.001  -0.001   0.000   0.003
  0.001   0.000  -0.000   0.001   0.008  -0.004  -0.001  -0.005   0.004   0.000   0.000  -0.000  -0.001   0.001  -0.004   0.000
 -0.001   0.000   0.000  -0.002  -0.010   0.014   0.002   0.007  -0.011  -0.000  -0.000   0.000  -0.000  -0.001   0.000  -0.003
  0.001   0.000  -0.000  -0.001   0.003  -0.008  -0.000  -0.003   0.006   0.000   0.000  -0.000  -0.002  -0.001  -0.002  -0.001
 -0.000   0.000   0.000  -0.001  -0.000   0.001   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   0.001   0.001  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.001   0.000  -0.000
 -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.000   0.000   0.001  -0.001  -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   0.002  -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  -0.001   0.002   0.000   0.000  -0.001  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.001
  0.000  -0.000  -0.000  -0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -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   0.001
 -0.000  -0.778   0.001  -0.055  -0.154   0.310   0.060   0.168  -0.338  -0.002  -0.005   0.009   0.061  -0.049  -0.014   0.190
  0.000   0.001  -0.000   0.000   0.000  -0.001  -0.000  -0.000   0.001   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.001
 -0.000  -0.055   0.000  -0.009  -0.010   0.020   0.007   0.013  -0.024  -0.000  -0.000   0.000   0.050  -0.025   0.002   0.009
 -0.000  -0.154   0.000  -0.010  -0.035   0.057   0.013   0.041  -0.067  -0.000  -0.001   0.001   0.010  -0.017  -0.022   0.081
  0.000   0.310  -0.001   0.020   0.057  -0.113  -0.024  -0.068   0.129   0.000   0.001  -0.003  -0.025   0.011  -0.019  -0.068
  0.000   0.060  -0.000   0.007   0.013  -0.024  -0.005  -0.016   0.028   0.000   0.000  -0.001  -0.054   0.027  -0.002  -0.010
  0.000   0.168  -0.000   0.013   0.041  -0.068  -0.016  -0.048   0.080   0.000   0.001  -0.002  -0.010   0.018   0.024  -0.088
 -0.000  -0.338   0.001  -0.024  -0.067   0.129   0.028   0.080  -0.148  -0.001  -0.002   0.004   0.027  -0.012   0.021   0.074
 -0.000  -0.002   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.001  -0.000  -0.000   0.000   0.002  -0.001   0.000   0.000
 -0.000  -0.005   0.000  -0.000  -0.001   0.001   0.000   0.001  -0.002  -0.000  -0.000   0.000   0.000  -0.001  -0.001   0.003
  0.000   0.009  -0.000   0.000   0.001  -0.003  -0.001  -0.002   0.004   0.000   0.000  -0.000  -0.001   0.000  -0.001  -0.003
  0.000   0.061  -0.000   0.050   0.010  -0.025  -0.054  -0.010   0.027   0.002   0.000  -0.001   0.002   0.003   0.001  -0.012
 -0.000  -0.049   0.000  -0.025  -0.017   0.011   0.027   0.018  -0.012  -0.001  -0.001   0.000   0.003   0.002  -0.001   0.010
 -0.000  -0.014   0.000   0.002  -0.022  -0.019  -0.002   0.024   0.021   0.000  -0.001  -0.001   0.001  -0.001   0.005   0.003
  0.001   0.190  -0.001   0.009   0.081  -0.068  -0.010  -0.088   0.074   0.000   0.003  -0.003  -0.012   0.010   0.003  -0.032
 -0.000  -0.139   0.001  -0.003  -0.023   0.074   0.003   0.025  -0.081  -0.000  -0.001   0.003   0.009  -0.008  -0.002   0.028
  0.000  -0.004   0.000  -0.001  -0.001   0.001   0.001   0.001  -0.001  -0.000  -0.000   0.000  -0.008   0.002  -0.001   0.001
 -0.000   0.003  -0.000   0.001   0.001  -0.001  -0.000  -0.001   0.001   0.000   0.000  -0.000   0.002  -0.007  -0.000  -0.001
 -0.000   0.002  -0.000   0.000   0.001  -0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.001  -0.000  -0.009   0.001
  0.001  -0.012   0.000  -0.001  -0.003   0.004   0.001   0.002  -0.004  -0.000  -0.000   0.000   0.001  -0.000   0.001  -0.006
 -0.000   0.008  -0.000   0.000   0.001  -0.003  -0.000  -0.001   0.003   0.000   0.000  -0.000  -0.001   0.002   0.002  -0.001
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.001   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  -0.001  -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
 -0.001  -0.001   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   0.001
  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  -0.001  -0.001
  0.000   0.002  -0.000  -0.003   0.001   0.000  -0.000  -0.001   0.001  -0.000   0.000  -0.000  -0.004   0.000  -0.000  -0.001
 -0.000  -0.002   0.000   0.003   0.000   0.000   0.000   0.001  -0.001  -0.000  -0.000   0.000   0.002  -0.004  -0.000   0.001
  0.000   0.001  -0.000  -0.001  -0.001  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.001   0.002   0.001  -0.000
 -0.001  -0.003   0.000   0.000  -0.001  -0.001   0.000   0.001  -0.001  -0.000  -0.000   0.000   0.000  -0.001   0.002   0.004
 -0.000  -0.003   0.000  -0.001   0.003   0.002   0.000   0.001  -0.001  -0.000  -0.000   0.000   0.000  -0.000  -0.004   0.003
  0.001   0.004  -0.000   0.001  -0.001   0.001  -0.000  -0.001   0.002   0.000   0.000  -0.000  -0.001  -0.000   0.000  -0.005
 -0.000  -0.002   0.000  -0.002  -0.001  -0.002   0.000   0.001  -0.001  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.001
  0.000   0.000  -0.000  -0.001   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.001   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   0.001   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  -0.001
 -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


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


    FORLOC:  cpu time      0.0042: real time      0.0042
    FORNL :  cpu time      0.2459: real time      0.2468
    STRESS:  cpu time      2.6730: real time      2.6805
    FORCOR:  cpu time      0.4047: real time      0.4059
    OFIELD:  cpu time      0.0001: real time      0.0001

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  1030.82253  1030.82253  1030.82253
  Ewald    -844.00776   -50.11957 -7419.57219 -1112.25068 -1705.65600 -3166.74861
  Hartree 22051.53285 22871.60395 16550.51123 -1032.51680 -1607.74774 -2928.10926
  E(xc)   -4579.24808 -4579.78690 -4579.55991     0.52189     0.06452     0.25536
  Local  -36635.56164-38243.21340-24546.88997  2133.18214  3313.99901  6090.91489
  n-local   430.43444   435.24748   420.51235    -3.95239    -0.52366    -2.49868
  augment  3756.92273  3755.72663  3755.09616     2.69761    -0.16297     1.19447
  Kinetic 14789.09080 14779.44047 14788.90442    12.24881     0.03402     4.91335
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.01415    -0.27881    -0.17540    -0.06941     0.00719    -0.07848
  in kB      -0.01021    -0.20117    -0.12655    -0.05008     0.00519    -0.05662
  external pressure =       -0.11 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2220.59
      direct lattice vectors                 reciprocal lattice vectors
    13.884732732  0.035986366  0.095890253     0.071919293  0.041412179 -0.000734528
    -6.912471825 12.004546233 -0.007709774    -0.000213337  0.083178721 -0.000325079
     0.105777648  0.052264168 13.303554073    -0.000518508 -0.000250289  0.075172989

  length of vectors
    13.885110479 13.852489178 13.304077248     0.082993330  0.083179630  0.075175194


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.106E+04 0.252E+03 -.231E+03   0.107E+04 -.253E+03 0.229E+03   -.716E+01 0.105E+01 0.226E+01
   -.359E+01 -.121E+03 -.342E+03   0.141E+02 0.122E+03 0.342E+03   -.105E+02 -.824E+00 0.803E+00
   -.123E+03 -.317E+03 -.173E+03   0.127E+03 0.325E+03 0.175E+03   -.466E+01 -.776E+01 -.228E+01
   0.677E+01 -.148E+03 -.376E+03   -.139E+02 0.142E+03 0.377E+03   0.712E+01 0.612E+01 -.921E+00
   -.332E+03 0.141E+02 -.257E+03   0.321E+03 -.142E+02 0.254E+03   0.111E+02 0.827E-01 0.281E+01
   0.243E+03 0.738E+01 0.308E+03   -.252E+03 -.689E+01 -.311E+03   0.942E+01 -.465E+00 0.234E+01
   0.209E+03 -.972E+02 0.321E+03   -.218E+03 0.977E+02 -.322E+03   0.856E+01 -.533E+00 0.797E+00
   0.281E+03 0.163E+03 0.410E+03   -.276E+03 -.154E+03 -.407E+03   -.562E+01 -.972E+01 -.332E+01
   0.459E+02 0.251E+03 0.303E+03   -.419E+02 -.241E+03 -.302E+03   -.401E+01 -.986E+01 -.101E+01
   -.118E+03 -.195E+03 -.186E+03   0.112E+03 0.204E+03 0.188E+03   0.567E+01 -.884E+01 -.184E+01
   0.309E+03 0.543E+02 -.242E+03   -.306E+03 -.550E+02 0.245E+03   -.323E+01 0.655E+00 -.317E+01
   -.105E+03 -.345E+03 0.227E+03   0.109E+03 0.341E+03 -.232E+03   -.390E+01 0.382E+01 0.454E+01
   0.243E+03 0.140E+02 -.109E+03   -.242E+03 -.197E+02 0.112E+03   -.108E+01 0.579E+01 -.229E+01
   0.790E+02 -.180E+03 0.166E+03   -.907E+02 0.181E+03 -.170E+03   0.117E+02 -.908E+00 0.393E+01
   -.160E+03 -.243E+03 0.242E+03   0.170E+03 0.239E+03 -.248E+03   -.953E+01 0.418E+01 0.637E+01
   0.172E+03 -.109E+03 0.263E+03   -.182E+03 0.113E+03 -.269E+03   0.974E+01 -.454E+01 0.518E+01
   0.173E+03 -.394E+02 0.278E+03   -.173E+03 0.440E+02 -.279E+03   -.109E+00 -.458E+01 0.180E+01
   0.176E+03 -.732E+02 -.132E+03   -.180E+03 0.680E+02 0.136E+03   0.412E+01 0.517E+01 -.394E+01
   -.126E+03 0.223E+03 -.202E+03   0.125E+03 -.220E+03 0.201E+03   0.712E+00 -.361E+01 0.383E+00
   -.150E+02 -.194E+03 -.278E+03   0.169E+02 0.204E+03 0.284E+03   -.197E+01 -.100E+02 -.554E+01
   0.108E+03 0.196E+03 0.149E+03   -.106E+03 -.197E+03 -.149E+03   -.127E+01 0.628E+00 0.252E+00
   -.422E+02 0.907E+02 -.378E+02   0.404E+02 -.891E+02 0.373E+02   0.179E+01 -.161E+01 0.510E+00
   -.217E+02 -.225E+03 -.207E+03   0.218E+02 0.235E+03 0.212E+03   -.725E-01 -.108E+02 -.545E+01
   0.165E+02 0.123E+03 0.105E+03   -.173E+02 -.116E+03 -.102E+03   0.867E+00 -.658E+01 -.337E+01
   -.101E+03 0.785E+01 -.930E+02   0.993E+02 -.453E+01 0.898E+02   0.191E+01 -.346E+01 0.332E+01
   -.849E+01 -.271E+02 0.354E+02   0.715E+01 0.283E+02 -.340E+02   0.141E+01 -.125E+01 -.153E+01
   -.338E+01 0.135E+03 0.957E+02   0.136E+00 -.134E+03 -.943E+02   0.345E+01 -.140E+01 -.148E+01
   -.359E+02 0.767E+02 0.810E+02   0.376E+02 -.713E+02 -.784E+02   -.188E+01 -.573E+01 -.272E+01
   -.977E+02 -.595E+01 -.118E+03   0.927E+02 0.901E+01 0.115E+03   0.527E+01 -.321E+01 0.326E+01
   -.122E+03 0.544E+02 -.833E+02   0.116E+03 -.505E+02 0.795E+02   0.561E+01 -.415E+01 0.407E+01
   0.117E+03 0.144E+01 0.785E+02   -.117E+03 -.179E+01 -.781E+02   0.221E-01 0.292E+00 -.676E+00
   -.151E+03 -.228E+02 0.687E+02   0.151E+03 0.196E+02 -.663E+02   -.949E-01 0.332E+01 -.250E+01
   0.112E+03 0.105E+03 -.103E+03   -.112E+03 -.107E+03 0.100E+03   0.527E+00 0.209E+01 0.236E+01
   0.538E+02 -.639E+02 -.112E+03   -.544E+02 0.648E+02 0.112E+03   0.532E+00 -.957E+00 -.273E+00
   0.361E+02 0.825E+02 -.717E+02   -.325E+02 -.818E+02 0.706E+02   -.381E+01 -.788E+00 0.123E+01
   -.138E+03 -.629E+02 0.100E+03   0.138E+03 0.572E+02 -.976E+02   -.113E+00 0.601E+01 -.285E+01
   0.105E+03 0.111E+03 0.169E+02   -.103E+03 -.113E+03 -.187E+02   -.293E+01 0.174E+01 0.177E+01
   -.120E+03 0.120E+03 -.311E+03   0.137E+03 -.103E+03 0.337E+03   -.166E+02 -.169E+02 -.266E+02
   0.119E+02 0.218E+03 -.383E+03   -.360E+01 -.213E+03 0.414E+03   -.832E+01 -.486E+01 -.308E+02
   0.161E+03 -.218E+03 -.346E+03   -.172E+03 0.232E+03 0.359E+03   0.106E+02 -.137E+02 -.133E+02
   -.116E+03 0.669E+01 0.327E+03   0.113E+03 0.206E+02 -.351E+03   0.341E+01 -.274E+02 0.243E+02
   0.217E+03 -.253E+03 0.379E+03   -.226E+03 0.273E+03 -.394E+03   0.865E+01 -.198E+02 0.148E+02
   0.590E+02 -.242E+03 -.266E+03   -.718E+02 0.259E+03 0.278E+03   0.128E+02 -.170E+02 -.117E+02
   -.164E+03 -.207E+02 0.284E+03   0.160E+03 0.472E+02 -.307E+03   0.354E+01 -.265E+02 0.237E+02
   -.866E+02 -.187E+03 -.210E+03   0.631E+02 0.203E+03 0.224E+03   0.235E+02 -.160E+02 -.134E+02
   0.152E+03 -.108E+03 0.159E+03   -.177E+03 0.991E+02 -.168E+03   0.250E+02 0.924E+01 0.829E+01
   0.126E+03 -.195E+03 0.335E+03   -.133E+03 0.213E+03 -.349E+03   0.733E+01 -.183E+02 0.133E+02
   -.360E+02 0.130E+03 -.224E+03   0.454E+02 -.119E+03 0.254E+03   -.936E+01 -.104E+02 -.300E+02
   -.138E+03 0.339E+02 0.310E+03   0.138E+03 -.122E+02 -.335E+03   -.431E+00 -.216E+02 0.254E+02
   0.493E+02 0.997E+02 -.322E+03   -.700E+02 -.843E+02 0.347E+03   0.208E+02 -.154E+02 -.246E+02
   -.159E+03 0.116E+03 0.341E+03   0.146E+03 -.118E+03 -.371E+03   0.126E+02 0.241E+01 0.298E+02
   0.244E+02 0.102E+03 -.302E+03   -.438E+02 -.851E+02 0.329E+03   0.195E+02 -.170E+02 -.269E+02
   0.142E+03 0.180E+03 0.292E+03   -.123E+03 -.184E+03 -.319E+03   -.189E+02 0.469E+01 0.269E+02
   0.176E+03 0.425E+02 -.283E+03   -.175E+03 -.644E+02 0.302E+03   -.694E+00 0.221E+02 -.190E+02
   -.186E+03 0.608E+02 0.348E+03   0.172E+03 -.627E+02 -.378E+03   0.135E+02 0.192E+01 0.303E+02
   -.208E+03 -.407E+03 0.757E+02   0.218E+03 0.428E+03 -.807E+02   -.981E+01 -.204E+02 0.507E+01
   0.533E+02 -.324E+03 0.204E+02   -.396E+02 0.343E+03 -.435E+02   -.138E+02 -.190E+02 0.232E+02
   0.375E+03 0.328E+02 -.104E+03   -.402E+03 -.131E+02 0.106E+03   0.275E+02 -.198E+02 -.166E+01
   -.178E+03 0.290E+03 0.329E+02   0.198E+03 -.323E+03 -.368E+02   -.199E+02 0.330E+02 0.393E+01
   -.121E+03 -.504E+03 0.771E+02   0.123E+03 0.528E+03 -.816E+02   -.224E+01 -.248E+02 0.455E+01
   0.449E+03 -.110E+03 -.438E+02   -.471E+03 0.123E+03 0.508E+02   0.227E+02 -.128E+02 -.715E+01
   -.202E+03 0.198E+03 -.148E+02   0.222E+03 -.230E+03 0.115E+02   -.205E+02 0.315E+02 0.329E+01
   0.445E+03 -.162E+03 -.918E+01   -.468E+03 0.173E+03 0.129E+02   0.239E+02 -.110E+02 -.377E+01
   -.186E+03 0.346E+03 -.435E+02   0.185E+03 -.381E+03 0.376E+02   0.704E+00 0.347E+02 0.596E+01
   0.213E+03 -.391E+03 0.225E+02   -.223E+03 0.410E+03 -.232E+02   0.105E+02 -.194E+02 0.694E+00
   -.216E+03 0.354E+02 -.291E+03   0.237E+03 -.425E+02 0.300E+03   -.207E+02 0.708E+01 -.889E+01
   0.272E+03 -.244E+03 -.695E+01   -.270E+03 0.275E+03 0.182E+02   -.175E+01 -.315E+02 -.113E+02
   0.192E+03 -.382E+03 -.410E+02   -.203E+03 0.401E+03 0.421E+02   0.117E+02 -.194E+02 -.114E+01
   -.319E+03 -.900E+02 -.877E+02   0.351E+03 0.979E+02 0.107E+03   -.320E+02 -.794E+01 -.195E+02
   -.414E+03 0.720E+02 -.192E+03   0.443E+03 -.580E+02 0.201E+03   -.288E+02 -.140E+02 -.955E+01
   0.209E+03 0.376E+03 0.279E+03   -.237E+03 -.394E+03 -.288E+03   0.282E+02 0.181E+02 0.940E+01
   0.203E+03 0.305E+03 0.986E+02   -.236E+03 -.317E+03 -.102E+03   0.327E+02 0.119E+02 0.376E+01
   0.804E+02 0.386E+03 0.155E+03   -.106E+03 -.408E+03 -.159E+03   0.252E+02 0.214E+02 0.464E+01
   -.479E+02 -.858E+02 -.363E+03   0.262E+02 0.889E+02 0.389E+03   0.219E+02 -.314E+01 -.267E+02
   -.116E+03 -.958E+02 -.514E+03   0.127E+03 0.993E+02 0.540E+03   -.110E+02 -.355E+01 -.263E+02
   0.208E+03 0.615E+02 -.357E+03   -.207E+03 -.845E+02 0.384E+03   -.114E+01 0.230E+02 -.273E+02
   0.204E+03 0.259E+03 0.319E+03   -.191E+03 -.278E+03 -.339E+03   -.131E+02 0.189E+02 0.195E+02
   -.174E+03 -.158E+03 0.315E+03   0.195E+03 0.146E+03 -.341E+03   -.211E+02 0.114E+02 0.260E+02
   0.218E+03 0.123E+03 -.170E+03   -.219E+03 -.147E+03 0.197E+03   0.131E+01 0.250E+02 -.272E+02
   0.525E+02 0.136E+03 0.267E+03   -.307E+02 -.146E+03 -.285E+03   -.219E+02 0.104E+02 0.186E+02
   0.120E+03 0.106E+02 -.321E+03   -.118E+03 -.322E+02 0.347E+03   -.244E+01 0.216E+02 -.265E+02
   -.566E+02 0.100E+03 0.220E+03   0.512E+02 -.776E+02 -.242E+03   0.537E+01 -.227E+02 0.226E+02
   -.145E+03 -.139E+03 0.344E+03   0.166E+03 0.125E+03 -.373E+03   -.210E+02 0.140E+02 0.282E+02
   -.145E+03 -.107E+03 -.449E+03   0.154E+03 0.105E+03 0.474E+03   -.894E+01 0.197E+01 -.248E+02
   0.152E+03 0.275E+03 0.305E+03   -.141E+03 -.293E+03 -.324E+03   -.109E+02 0.179E+02 0.196E+02
   0.133E+03 0.686E+02 0.510E+03   -.138E+03 -.777E+02 -.535E+03   0.443E+01 0.908E+01 0.257E+02
   -.205E+03 -.138E+03 -.381E+03   0.211E+03 0.119E+03 0.403E+03   -.615E+01 0.190E+02 -.227E+02
   0.126E+03 0.365E+02 0.495E+03   -.130E+03 -.437E+02 -.522E+03   0.492E+01 0.731E+01 0.264E+02
   0.601E+02 -.827E+02 0.352E+03   -.740E+02 0.677E+02 -.379E+03   0.140E+02 0.151E+02 0.279E+02
   -.973E+02 0.132E+03 -.264E+03   0.117E+03 -.117E+03 0.280E+03   -.196E+02 -.152E+02 -.161E+02
   -.328E+03 -.111E+02 -.304E+03   0.338E+03 -.818E+01 0.327E+03   -.104E+02 0.194E+02 -.230E+02
   0.417E+02 -.385E+02 0.493E+02   -.362E+02 0.297E+02 -.256E+02   -.550E+01 0.878E+01 -.237E+02
   0.192E+02 0.133E+02 0.991E+01   -.137E+02 -.221E+02 -.131E+02   -.546E+01 0.875E+01 0.312E+01
   0.199E+03 0.228E+03 0.469E+02   -.210E+03 -.238E+03 -.208E+02   0.113E+02 0.988E+01 -.261E+02
   -.246E+03 -.121E+03 -.679E+02   0.255E+03 0.126E+03 0.412E+02   -.975E+01 -.421E+01 0.267E+02
   0.168E+03 0.207E+03 0.104E+03   -.177E+03 -.212E+03 -.779E+02   0.829E+01 0.417E+01 -.257E+02
   0.142E+03 0.164E+03 0.592E+02   -.154E+03 -.174E+03 -.351E+02   0.120E+02 0.940E+01 -.242E+02
   -.258E+03 -.135E+01 0.166E+02   0.280E+03 0.414E+01 0.338E+01   -.218E+02 -.279E+01 -.200E+02
   -.248E+03 -.559E+02 -.320E+02   0.255E+03 0.604E+02 0.340E+01   -.696E+01 -.447E+01 0.287E+02
   -.372E+01 -.410E+02 0.319E+02   0.915E+01 0.311E+02 -.308E+02   -.546E+01 0.992E+01 -.937E+00
   0.145E+03 0.582E+02 -.642E+02   -.137E+03 -.590E+02 0.378E+02   -.783E+01 0.794E+00 0.265E+02
   -.288E+02 0.171E+03 0.417E+02   0.401E+02 -.183E+03 -.411E+02   -.115E+02 0.122E+02 -.707E+00
   0.190E+03 0.502E+02 -.677E+00   -.188E+03 -.512E+02 -.244E+02   -.268E+01 0.935E+00 0.252E+02
   0.103E+03 0.115E+02 -.551E+02   -.101E+03 -.119E+02 0.302E+02   -.238E+01 0.418E+00 0.249E+02
   -.144E+03 0.265E+03 -.666E+02   0.153E+03 -.288E+03 0.455E+02   -.871E+01 0.231E+02 0.212E+02
   -.230E+03 0.298E+03 0.113E+02   0.241E+03 -.314E+03 -.114E+02   -.114E+02 0.163E+02 0.133E+00
   -.138E+03 -.117E+03 0.321E+02   0.136E+03 0.113E+03 -.535E+01   0.133E+01 0.445E+01 -.268E+02
   -.356E+02 -.133E+03 -.144E+03   0.360E+02 0.139E+03 0.123E+03   -.417E+00 -.560E+01 0.214E+02
   -.127E+03 -.128E+03 0.742E+02   0.127E+03 0.124E+03 -.456E+02   0.885E+00 0.410E+01 -.287E+02
 -----------------------------------------------------------------------------------------------
   -.639E+01 0.214E+02 -.205E+00   -.176E-11 0.115E-11 0.123E-11   0.649E+01 -.215E+02 -.568E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.20155      3.76190      9.73842         0.004659      0.026548      0.205110
     -1.49655     10.50634     10.46423         0.017377     -0.014549      0.027121
      5.39072      6.66119      6.02220         0.037803     -0.043458      0.000133
      1.75278      5.46942     10.33629        -0.006997      0.019867      0.064229
      8.55244      1.56897      6.11426        -0.004087     -0.012925      0.025738
     -1.41502     10.72906      7.30010        -0.039639      0.028121      0.038231
      5.38396      6.61141      2.84514         0.058033      0.004803      0.009347
      1.52446      5.53515      7.19514         0.006834     -0.067537      0.036862
      8.52219      1.40828      3.00589        -0.038723     -0.034019     -0.010483
     -1.45345      2.68998      1.57816         0.027947      0.017212     -0.027320
     -1.40541      5.41921     10.47375         0.012006      0.007446      0.032511
      3.03274      8.24150      7.14735         0.014931     -0.008906     -0.018270
      5.41032      1.56193      6.24070        -0.000114      0.008186     -0.059753
     10.88495      0.19594     11.77770         0.066819     -0.016926      0.044210
     10.01800      4.17497      2.80324        -0.012691     -0.001382     -0.036346
     -2.94440      8.12709      7.13814        -0.033220      0.008564     -0.022189
      4.05829      3.92499      2.75486         0.018923      0.035973      0.017131
      5.29112      9.40144      1.67009        -0.000290     -0.045365     -0.019425
     -3.67715     11.92532      1.52767        -0.014532     -0.003465     -0.001104
      1.49930     10.80790     10.64860        -0.000457      0.000977      0.003095
      8.52753      9.29994     11.83904         0.006087     -0.019069     -0.002899
      1.72578      2.75216     11.70124        -0.001883     -0.027947      0.013409
      8.42268      6.72457      6.23051         0.029681      0.008829     -0.011996
     -1.50483      5.36347      7.26666        -0.050253      0.005862      0.000797
      8.46758      9.31928      1.63417         0.057810      0.011853     -0.007844
     -3.75895     12.00579     11.69144         0.007680      0.018249     -0.090913
      5.48649      1.21250      3.01183         0.041129     -0.050824     -0.045596
      5.40351      9.44096     11.76828        -0.037717     -0.026570      0.019666
      3.15734      8.16736     10.38781         0.026939     -0.002988     -0.066118
     10.11486      4.13612      6.06065        -0.036569     -0.013014      0.063113
     -1.28973      2.65224     11.66479        -0.031926     -0.071702     -0.171272
      1.58170     10.90779      7.38659         0.007455     -0.032060      0.003352
     -3.02657      7.96195     10.38235         0.012779      0.055128      0.015180
      1.58457      2.56369      1.63414        -0.080286      0.009763      0.078391
     10.85865      0.11811      1.72912        -0.021836     -0.036592      0.047289
      8.37922      6.72294      2.96265        -0.018532      0.009444      0.059515
      3.79710      4.11945      5.98823         0.022878     -0.057318     -0.055807
     11.66755      1.25457      2.32203         0.005470      0.042260      0.004868
     -2.24595      9.14998     11.03771        -0.023504     -0.020813      0.022686
      0.24965      5.80571     10.73544         0.039871     -0.050690      0.009320
     -1.96492      6.66849      6.69478        -0.003050     -0.014133     -0.009468
      1.82597      7.02974      6.79115         0.009216      0.031321     -0.038296
      7.07964      2.02360      6.46055         0.018369     -0.006201      0.011657
      4.92546     10.76719     11.24328        -0.035942      0.068665     -0.005041
      7.02884      9.68114      1.92701        -0.062521      0.025070      0.034169
     -4.81418     10.90827     11.54054        -0.019969     -0.044337      0.003192
      8.85928      2.88920      2.58073         0.001771      0.029049     -0.047140
      4.56124      5.30987      6.58669        -0.000129     -0.000382      0.020153
      5.04286      2.51943      2.36463        -0.026586      0.047719      0.004777
      2.27459      9.21200     11.00835        -0.020326      0.032745      0.046128
      0.17749     10.81700      6.75665         0.003558     -0.026709     -0.000379
      9.26186      5.18974      6.70394         0.008904     -0.010873      0.005765
      0.11905      2.59880     11.05484        -0.030948      0.018277     -0.060970
      2.16901      1.19335      2.01602        -0.002024      0.012239     -0.013693
      6.99035      6.67807      2.31358        -0.002193     -0.004652      0.012461
     11.52560      4.07270      2.08230        -0.033293      0.011769      0.000599
     -2.56259     11.71893     10.75981        -0.017823      0.020322      0.021760
     -1.92703      3.99581     11.30937        -0.046017      0.011611      0.025557
     -2.28664      4.17318      6.55450         0.023188      0.021764      0.018124
      4.50111      7.93293      6.34919         0.003453      0.003982     -0.012122
      4.88687      0.16612      7.07264         0.004660      0.058363     -0.052724
      4.61152      8.27256     11.02387        -0.001450     -0.008840      0.024716
      4.74507      8.00980      2.46677         0.007519     -0.007181     -0.013852
      4.73601      0.03163      2.40249        -0.025753     -0.009722      0.009421
     -4.52988      7.99005      6.61646         0.024870      0.002148      0.019333
      2.43253      4.18660     11.02544         0.017878     -0.041280     -0.024067
      2.42976      3.67577      2.23327         0.039340      0.021379      0.015739
      9.30485      0.08684     11.25174        -0.046045     -0.028685     -0.027727
      8.95161      8.16846      2.60628         0.004879      0.009879     -0.004336
      9.06868      0.30381      7.03173         0.018401      0.005813     -0.005002
      2.29630      4.37376      6.31578        -0.027941     -0.005856      0.005475
     -4.49513      8.14039     10.75303         0.006769      0.003194      0.008288
      9.37226      0.26640      2.18702         0.018780      0.017649     -0.034642
      0.18034      2.66281      2.19571         0.126124     -0.008204     -0.047955
     -0.12885     10.69923     11.20749         0.028163      0.007119      0.022913
     -2.48964      6.68492     10.99413         0.023088     -0.025837      0.019306
     -0.04141      5.08781      6.88057         0.053228      0.008095     -0.048016
      2.46672      9.85693      6.75387        -0.018279      0.037014     -0.027203
      4.25224      2.83427      6.63884         0.016785      0.028419      0.003598
      6.85020      9.18181     11.41003         0.010877     -0.012306     -0.036018
      4.43695     10.78951      2.26452        -0.000938     -0.007679     -0.022017
      2.60022      1.32301     11.23266        -0.004772     -0.042442     -0.010366
      9.27655      5.71094      2.31698         0.017244     -0.011258     -0.054164
      6.79833      6.62582      6.73706        -0.040189     -0.001888     -0.004345
      6.97923      0.97706      2.65675        -0.034021      0.035585     -0.002879
     -2.09231      9.50338      6.57083         0.049139      0.028435     -0.006150
      2.71195      6.75534     10.78542        -0.004680     -0.023545      0.070460
      4.73777      5.35434      2.13059        -0.001433      0.019703      0.011268
     11.76028      1.56735     11.15794         0.044405      0.048514      0.033116
     -4.47301     10.41189      1.86092        -0.016800     -0.015736     -0.001965
      9.67146      2.72639      6.50748        -0.018162      0.001170      0.000470
     -1.18532      2.47833     13.16558        -0.031913     -0.007595      0.077973
     -1.33249     10.41010      8.88751         0.037826     -0.043236     -0.064814
     -1.70672      5.18089      8.74514         0.029205      0.025651      0.000702
      3.31212      8.27760      8.89889        -0.016866     -0.001842     -0.017298
      5.29465      1.24598      4.50732         0.017559      0.011572     -0.006637
      5.15342      9.26175     13.24819        -0.003349      0.018363     -0.054451
     -3.24404     12.05031     13.12215        -0.012379      0.017145      0.045927
     10.21830      4.24475      4.57705        -0.003013      0.002960     -0.031479
      5.51075      6.40753      4.43118        -0.006969     -0.007439      0.078555
     -2.81962      7.99605      8.89679         0.011536     -0.017539     -0.020551
      1.87200      5.26065      8.73502        -0.091390      0.060712     -0.089054
      3.94675      4.04058      4.49417         0.001689     -0.002234      0.054771
     10.90378      0.11581      0.22072         0.020712     -0.011438      0.001956
      8.63412      8.80092      0.21492         0.007494      0.000737      0.037049
      8.78016      1.14460      4.58070        -0.016294      0.010376      0.020284
      1.51800     10.77518      8.87813        -0.010229      0.008146      0.004888
      1.59990      2.71629      0.11923        -0.010850     -0.028760     -0.003219
      8.36571      6.62415      4.45102        -0.031944     -0.005805     -0.066480
 -----------------------------------------------------------------------------------
    total drift:                                0.102055     -0.056632     -0.261362


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1006.20991650 eV

  energy  without entropy=    -1006.20991650  energy(sigma->0) =    -1006.20991650
 
 d Force = 0.1582613E-02[ 0.138E-02, 0.179E-02]  d Energy = 0.1737602E-02-0.155E-03
 d Force = 0.6914009E+01[ 0.690E+01, 0.692E+01]  d Ewald  = 0.8022230E+01-0.111E+01


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


    POTLOK:  cpu time      2.2118: real time      2.2177


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


 stress matrix after NEB project (eV)
     -0.01415     -0.06944     -0.07848
     -0.06941     -0.27881      0.00949
     -0.07747      0.00719     -0.17540
  FORCES: max atom, RMS     0.206873    0.059444
  FORCE total and by dimension    0.620614    0.205110
  Stress total and by dimension    0.361446    0.278813


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


    WAVPRE:  cpu time      0.0193: real time      0.0195
    FEWALD:  cpu time      0.0018: real time      0.0018
    GENKIN:  cpu time      0.0020: real time      0.0020

 real space projection operators:
  total allocation   :      43108.20 KBytes
  max/ min on nodes  :       1522.16        917.81

    ORTHCH:  cpu time      0.1632: real time      0.1635
    POTLOK:  cpu time      2.3060: real time      2.3121
    EDDIAG:  cpu time      0.4699: real time      0.4713
     LOOP+:  cpu time    318.6040: real time    319.4066


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




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


    TRIAL :  cpu time      2.4587: real time      2.4653
    CORREC:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      2.4660: real time      2.4727

 eigenvalue-minimisations  :  2870
 total energy-change (2. order) : 0.2377009E-01  (-0.1014486E+01)
 number of electron     771.0000091 magnetization      -0.9999999
 augmentation part      164.2024989 magnetization      -0.0012004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.01304641
  Ewald energy   TEWEN  =     -8329.34458222
  -Hartree energ DENC   =    -61463.11383070
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.47265437
  PAW double counting   =     84678.69132217   -92112.27233653
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21598.90926159
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.18614648 eV

  energy without entropy =    -1006.18614648  energy(sigma->0) =    -1006.18614648


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




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


    TRIAL :  cpu time      3.0134: real time      3.0217
    CORREC:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      3.0146: real time      3.0231

 eigenvalue-minimisations  :  3350
 total energy-change (2. order) :-0.1618172E-01  (-0.1618171E-01)
 number of electron     771.0000091 magnetization      -0.9999999
 augmentation part      164.2024989 magnetization      -0.0012004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.01304641
  Ewald energy   TEWEN  =     -8329.34458222
  -Hartree energ DENC   =    -61463.11383070
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.47265437
  PAW double counting   =     84678.69132217   -92112.27233653
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21598.92544330
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20232820 eV

  energy without entropy =    -1006.20232820  energy(sigma->0) =    -1006.20232820


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




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


    TRIAL :  cpu time      3.3555: real time      3.3651
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.3564: real time      3.3663

 eigenvalue-minimisations  :  4000
 total energy-change (2. order) :-0.3622835E-02  (-0.3622835E-02)
 number of electron     771.0000091 magnetization      -0.9999999
 augmentation part      164.2024989 magnetization      -0.0012004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.01304641
  Ewald energy   TEWEN  =     -8329.34458222
  -Hartree energ DENC   =    -61463.11383070
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.47265437
  PAW double counting   =     84678.69132217   -92112.27233653
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21598.92906614
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20595104 eV

  energy without entropy =    -1006.20595104  energy(sigma->0) =    -1006.20595104


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




--------------------------------------- Iteration     13(   4)  ---------------------------------------


    TRIAL :  cpu time      3.0078: real time      3.0160
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.0092: real time      3.0177

 eigenvalue-minimisations  :  3680
 total energy-change (2. order) :-0.8617257E-04  (-0.8617282E-04)
 number of electron     771.0000091 magnetization      -0.9999999
 augmentation part      164.2024989 magnetization      -0.0012004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.01304641
  Ewald energy   TEWEN  =     -8329.34458222
  -Hartree energ DENC   =    -61463.11383070
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.47265437
  PAW double counting   =     84678.69132217   -92112.27233653
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21598.92915231
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20603721 eV

  energy without entropy =    -1006.20603721  energy(sigma->0) =    -1006.20603721


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




--------------------------------------- Iteration     13(   5)  ---------------------------------------


    TRIAL :  cpu time      3.4146: real time      3.4241
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1435: real time      0.1438
    --------------------------------------------
      LOOP:  cpu time      3.5590: real time      3.5693

 eigenvalue-minimisations  :  4020
 total energy-change (2. order) :-0.1020488E-04  (-0.1020488E-04)
 number of electron     771.0000041 magnetization      -1.0000000
 augmentation part      164.1994613 magnetization      -0.0033878

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.01304641
  Ewald energy   TEWEN  =     -8329.34458222
  -Hartree energ DENC   =    -61463.11383070
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.47265437
  PAW double counting   =     84678.69132217   -92112.27233653
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21598.92916252
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20604741 eV

  energy without entropy =    -1006.20604741  energy(sigma->0) =    -1006.20604741


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




--------------------------------------- Iteration     13(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4529: real time      0.4542
    SETDIJ:  cpu time      1.7516: real time      1.7562
    TRIAL :  cpu time      1.7745: real time      1.7798
    CORREC:  cpu time      3.0523: real time      3.0607
    CHARGE:  cpu time      0.1390: real time      0.1394
    --------------------------------------------
      LOOP:  cpu time      7.1713: real time      7.1916

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2805593E-02  (-0.3281354E-03)
 number of electron     771.0000041 magnetization      -1.0000000
 augmentation part      164.2038702 magnetization      -0.0036001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.01304641
  Ewald energy   TEWEN  =     -8329.34458222
  -Hartree energ DENC   =    -61452.55679846
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.98133545
  PAW double counting   =     84685.40035336   -92119.11724583
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21608.86180331
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20885301 eV

  energy without entropy =    -1006.20885301  energy(sigma->0) =    -1006.20885301


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




--------------------------------------- Iteration     13(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4495: real time      0.4508
    SETDIJ:  cpu time      1.7582: real time      1.7630
    TRIAL :  cpu time      1.6900: real time      1.6946
    CORREC:  cpu time     12.5626: real time     12.5980
    CHARGE:  cpu time      0.1384: real time      0.1388
    --------------------------------------------
      LOOP:  cpu time     16.5999: real time     16.6466

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3200233E-03  (-0.6300394E-04)
 number of electron     771.0000042 magnetization      -1.0000000
 augmentation part      164.2080950 magnetization      -0.0057095

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.01304641
  Ewald energy   TEWEN  =     -8329.34458222
  -Hartree energ DENC   =    -61453.57102815
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.02441981
  PAW double counting   =     84686.09587728   -92120.20986753
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21607.49388024
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20917303 eV

  energy without entropy =    -1006.20917303  energy(sigma->0) =    -1006.20917303


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




--------------------------------------- Iteration     13(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4257: real time      0.4268
    SETDIJ:  cpu time      1.7991: real time      1.8040
    TRIAL :  cpu time      1.7414: real time      1.7464
    CORREC:  cpu time      3.1559: real time      3.1648
    CHARGE:  cpu time      0.1564: real time      0.1568
    --------------------------------------------
      LOOP:  cpu time      7.2796: real time      7.3002

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7568556E-03  (-0.1034817E-02)
 number of electron     771.0000042 magnetization      -1.0000000
 augmentation part      164.2114320 magnetization      -0.0044968

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.01304641
  Ewald energy   TEWEN  =     -8329.34458222
  -Hartree energ DENC   =    -61458.69494054
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.32121499
  PAW double counting   =     84678.60464550   -92112.20121361
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.18494202
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20992989 eV

  energy without entropy =    -1006.20992989  energy(sigma->0) =    -1006.20992989


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




--------------------------------------- Iteration     13(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4967: real time      0.4982
    SETDIJ:  cpu time      1.8182: real time      1.8236
    TRIAL :  cpu time      1.7657: real time      1.7706
    CORREC:  cpu time      3.0914: real time      3.1000
    CHARGE:  cpu time      0.1767: real time      0.1774
    --------------------------------------------
      LOOP:  cpu time      7.3493: real time      7.3727

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1016336E-02  (-0.2486268E-03)
 number of electron     771.0000042 magnetization      -1.0000000
 augmentation part      164.2124024 magnetization      -0.0035627

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.01304641
  Ewald energy   TEWEN  =     -8329.34458222
  -Hartree energ DENC   =    -61458.71851313
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.31687899
  PAW double counting   =     84679.06139409   -92112.86591660
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21602.95009537
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.21094622 eV

  energy without entropy =    -1006.21094622  energy(sigma->0) =    -1006.21094622


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




--------------------------------------- Iteration     13(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4715: real time      0.4727
    SETDIJ:  cpu time      1.8274: real time      1.8322
    TRIAL :  cpu time      1.7598: real time      1.7650
    CORREC:  cpu time      3.3356: real time      3.3448
    CHARGE:  cpu time      0.1383: real time      0.1387
    --------------------------------------------
      LOOP:  cpu time      7.5337: real time      7.5547

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2425368E-03  (-0.1729814E-03)
 number of electron     771.0000042 magnetization      -1.0000000
 augmentation part      164.2150193 magnetization      -0.0029162

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.01304641
  Ewald energy   TEWEN  =     -8329.34458222
  -Hartree energ DENC   =    -61458.31638816
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.29459307
  PAW double counting   =     84679.13678908   -92112.93511718
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.33637135
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.21118876 eV

  energy without entropy =    -1006.21118876  energy(sigma->0) =    -1006.21118876


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




--------------------------------------- Iteration     13(  11)  ---------------------------------------


    POTLOK:  cpu time      0.4248: real time      0.4260
    SETDIJ:  cpu time      1.8037: real time      1.8083
    TRIAL :  cpu time      1.9433: real time      1.9488
    CORREC:  cpu time      3.1013: real time      3.1101
    CHARGE:  cpu time      0.1402: real time      0.1406
    --------------------------------------------
      LOOP:  cpu time      7.4146: real time      7.4352

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1709238E-03  (-0.1114253E-03)
 number of electron     771.0000041 magnetization      -1.0000000
 augmentation part      164.2135827 magnetization      -0.0029860

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.01304641
  Ewald energy   TEWEN  =     -8329.34458222
  -Hartree energ DENC   =    -61457.96839553
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.26602562
  PAW double counting   =     84680.08728298   -92114.04896079
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.49261774
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.21135968 eV

  energy without entropy =    -1006.21135968  energy(sigma->0) =    -1006.21135968


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




--------------------------------------- Iteration     13(  12)  ---------------------------------------


    POTLOK:  cpu time      0.4242: real time      0.4253
    SETDIJ:  cpu time      1.8313: real time      1.8362
    TRIAL :  cpu time      1.7881: real time      1.7932
    CORREC:  cpu time      3.1796: real time      3.1883
    CHARGE:  cpu time      0.1797: real time      0.1802
    --------------------------------------------
      LOOP:  cpu time      7.4039: real time      7.4247

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9309503E-04  (-0.7539087E-04)
 number of electron     771.0000041 magnetization      -1.0000000
 augmentation part      164.2106147 magnetization      -0.0034623

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.01304641
  Ewald energy   TEWEN  =     -8329.34458222
  -Hartree energ DENC   =    -61457.50888448
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.23803697
  PAW double counting   =     84680.51337927   -92114.39653506
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.00275526
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.21145278 eV

  energy without entropy =    -1006.21145278  energy(sigma->0) =    -1006.21145278


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




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


    POTLOK:  cpu time      0.4966: real time      0.4980
    SETDIJ:  cpu time      1.8533: real time      1.8580
    TRIAL :  cpu time      1.8123: real time      1.8177
    CORREC:  cpu time      3.0910: real time      3.0995
    CHARGE:  cpu time      0.1513: real time      0.1520
    --------------------------------------------
      LOOP:  cpu time      7.4059: real time      7.4270

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6280604E-04  (-0.7306950E-04)
 number of electron     771.0000041 magnetization      -1.0000000
 augmentation part      164.2063763 magnetization      -0.0036495

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.01304641
  Ewald energy   TEWEN  =     -8329.34458222
  -Hartree energ DENC   =    -61457.36097770
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.22442645
  PAW double counting   =     84681.14466419   -92114.97117894
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.19375537
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.21151558 eV

  energy without entropy =    -1006.21151558  energy(sigma->0) =    -1006.21151558


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




--------------------------------------- Iteration     13(  14)  ---------------------------------------


    POTLOK:  cpu time      0.4811: real time      0.4823
    SETDIJ:  cpu time      1.8804: real time      1.8855
    TRIAL :  cpu time      1.7389: real time      1.7441
    CORREC:  cpu time      3.1043: real time      3.1129
    CHARGE:  cpu time      0.1381: real time      0.1384
    --------------------------------------------
      LOOP:  cpu time      7.3436: real time      7.3644

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7063139E-04  (-0.3568368E-04)
 number of electron     771.0000041 magnetization      -1.0000000
 augmentation part      164.2056863 magnetization      -0.0033910

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.01304641
  Ewald energy   TEWEN  =     -8329.34458222
  -Hartree energ DENC   =    -61457.37381953
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.22002918
  PAW double counting   =     84681.65563641   -92115.40861750
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.25012057
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.21158622 eV

  energy without entropy =    -1006.21158622  energy(sigma->0) =    -1006.21158622


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




--------------------------------------- Iteration     13(  15)  ---------------------------------------


    POTLOK:  cpu time      0.4270: real time      0.4281
    SETDIJ:  cpu time      1.8064: real time      1.8113
    TRIAL :  cpu time      1.7559: real time      1.7612
    CORREC:  cpu time      2.6310: real time      2.6382
    CHARGE:  cpu time      0.1398: real time      0.1401
    --------------------------------------------
      LOOP:  cpu time      6.7610: real time      6.7801

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4036180E-04  ( 0.3650983E-02)
 number of electron     771.0000041 magnetization      -1.0000000
 augmentation part      164.2060326 magnetization      -0.0027477

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.01304641
  Ewald energy   TEWEN  =     -8329.34458222
  -Hartree energ DENC   =    -61457.28764214
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.21799215
  PAW double counting   =     84681.34931575   -92115.04157152
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.39502661
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.21162658 eV

  energy without entropy =    -1006.21162658  energy(sigma->0) =    -1006.21162658


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




--------------------------------------- Iteration     13(  16)  ---------------------------------------


    POTLOK:  cpu time      0.4207: real time      0.4217
    SETDIJ:  cpu time      1.8424: real time      1.8473
    TRIAL :  cpu time      1.6969: real time      1.7022
    CORREC:  cpu time      3.1339: real time      3.1426
    CHARGE:  cpu time      0.1483: real time      0.1486
    --------------------------------------------
      LOOP:  cpu time      7.2430: real time      7.2637

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9550112E-04  (-0.1831188E-03)
 number of electron     771.0000042 magnetization      -1.0000000
 augmentation part      164.2086172 magnetization      -0.0023662

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.01304641
  Ewald energy   TEWEN  =     -8329.34458222
  -Hartree energ DENC   =    -61457.50312508
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.23009162
  PAW double counting   =     84680.98877226   -92114.73056267
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.14220398
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.21172208 eV

  energy without entropy =    -1006.21172208  energy(sigma->0) =    -1006.21172208


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




--------------------------------------- Iteration     13(  17)  ---------------------------------------


    POTLOK:  cpu time      0.4621: real time      0.4632
    SETDIJ:  cpu time      1.8098: real time      1.8147
    TRIAL :  cpu time      1.7780: real time      1.7833
    CORREC:  cpu time      3.1063: real time      3.1150
    CHARGE:  cpu time      0.1384: real time      0.1387
    --------------------------------------------
      LOOP:  cpu time      7.2958: real time      7.3163

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2980995E-04  (-0.2425300E-03)
 number of electron     771.0000042 magnetization      -1.0000000
 augmentation part      164.2060233 magnetization      -0.0028343

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.01304641
  Ewald energy   TEWEN  =     -8329.34458222
  -Hartree energ DENC   =    -61458.50521463
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.27870206
  PAW double counting   =     84680.37527310   -92114.40944936
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21602.89636885
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.21175189 eV

  energy without entropy =    -1006.21175189  energy(sigma->0) =    -1006.21175189


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




--------------------------------------- Iteration     13(  18)  ---------------------------------------


    POTLOK:  cpu time      0.4864: real time      0.4878
    SETDIJ:  cpu time      1.8509: real time      1.8559
    TRIAL :  cpu time      1.6870: real time      1.6917
    CORREC:  cpu time      3.1674: real time      3.1761
    CHARGE:  cpu time      0.1623: real time      0.1630
    --------------------------------------------
      LOOP:  cpu time      7.3551: real time      7.3758

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2409958E-03  (-0.1580496E-04)
 number of electron     771.0000042 magnetization      -1.0000000
 augmentation part      164.2060585 magnetization      -0.0030241

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.01304641
  Ewald energy   TEWEN  =     -8329.34458222
  -Hartree energ DENC   =    -61458.02188716
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.25921356
  PAW double counting   =     84679.85190870   -92113.63393209
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.61260168
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.21199288 eV

  energy without entropy =    -1006.21199288  energy(sigma->0) =    -1006.21199288


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




--------------------------------------- Iteration     13(  19)  ---------------------------------------


    POTLOK:  cpu time      0.4434: real time      0.4446
    SETDIJ:  cpu time      1.8212: real time      1.8261
    TRIAL :  cpu time      1.6939: real time      1.6991
    CORREC:  cpu time      3.1158: real time      3.1244
    CHARGE:  cpu time      0.1391: real time      0.1394
    --------------------------------------------
      LOOP:  cpu time      7.2143: real time      7.2347

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1063451E-04  (-0.7510053E-05)
 number of electron     771.0000042 magnetization      -1.0000000
 augmentation part      164.2059718 magnetization      -0.0031720

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.01304641
  Ewald energy   TEWEN  =     -8329.34458222
  -Hartree energ DENC   =    -61458.04744496
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.25942836
  PAW double counting   =     84679.92700281   -92113.71088598
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.58540953
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.21200352 eV

  energy without entropy =    -1006.21200352  energy(sigma->0) =    -1006.21200352


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




--------------------------------------- Iteration     13(  20)  ---------------------------------------


    POTLOK:  cpu time      0.4242: real time      0.4253
    SETDIJ:  cpu time      1.8309: real time      1.8358
    TRIAL :  cpu time      1.6880: real time      1.6930
    CORREC:  cpu time      3.1290: real time      3.1376
    CHARGE:  cpu time      0.1525: real time      0.1529
    --------------------------------------------
      LOOP:  cpu time      7.2254: real time      7.2459

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2583227E-05  (-0.6229066E-05)
 number of electron     771.0000042 magnetization      -1.0000000
 augmentation part      164.2056496 magnetization      -0.0032079

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.01304641
  Ewald energy   TEWEN  =     -8329.34458222
  -Hartree energ DENC   =    -61458.05363145
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.25882011
  PAW double counting   =     84679.98236753   -92113.75730813
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.58755995
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.21200610 eV

  energy without entropy =    -1006.21200610  energy(sigma->0) =    -1006.21200610


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




--------------------------------------- Iteration     13(  21)  ---------------------------------------


    POTLOK:  cpu time      0.4582: real time      0.4595
    SETDIJ:  cpu time      1.8197: real time      1.8244
    TRIAL :  cpu time      1.9216: real time      1.9274
    CORREC:  cpu time      3.1794: real time      3.1886
    CHARGE:  cpu time      0.1666: real time      0.1670
    --------------------------------------------
      LOOP:  cpu time      7.5463: real time      7.5682

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4456131E-05  (-0.3671110E-05)
 number of electron     771.0000042 magnetization      -1.0000000
 augmentation part      164.2056036 magnetization      -0.0031987

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.01304641
  Ewald energy   TEWEN  =     -8329.34458222
  -Hartree energ DENC   =    -61458.00968440
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.25658126
  PAW double counting   =     84679.95929929   -92113.70449448
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.65901802
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.21201056 eV

  energy without entropy =    -1006.21201056  energy(sigma->0) =    -1006.21201056


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




--------------------------------------- Iteration     13(  22)  ---------------------------------------


    POTLOK:  cpu time      0.4560: real time      0.4571
    SETDIJ:  cpu time      1.8478: real time      1.8521
    TRIAL :  cpu time      1.7831: real time      1.7876
    CORREC:  cpu time      3.1436: real time      3.1513
    CHARGE:  cpu time      0.1381: real time      0.1385
    --------------------------------------------
      LOOP:  cpu time      7.3695: real time      7.3879

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1747700E-05  (-0.3809190E-05)
 number of electron     771.0000042 magnetization      -1.0000000
 augmentation part      164.2054493 magnetization      -0.0031991

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.01304641
  Ewald energy   TEWEN  =     -8329.34458222
  -Hartree energ DENC   =    -61458.01608626
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.25646526
  PAW double counting   =     84679.98463151   -92113.72689806
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.65543054
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.21201231 eV

  energy without entropy =    -1006.21201231  energy(sigma->0) =    -1006.21201231


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




--------------------------------------- Iteration     13(  23)  ---------------------------------------


    POTLOK:  cpu time      0.4235: real time      0.4245
    SETDIJ:  cpu time      1.8391: real time      1.8435
    TRIAL :  cpu time      1.6902: real time      1.6945
    CORREC:  cpu time      3.1262: real time      3.1339
    CHARGE:  cpu time      0.1392: real time      0.1395
    --------------------------------------------
      LOOP:  cpu time      7.2191: real time      7.2370

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2891218E-05  (-0.3606537E-05)
 number of electron     771.0000042 magnetization      -1.0000000
 augmentation part      164.2053676 magnetization      -0.0031882

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.01304641
  Ewald energy   TEWEN  =     -8329.34458222
  -Hartree energ DENC   =    -61458.00395336
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.25563812
  PAW double counting   =     84679.98606233   -92113.71550383
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.67956424
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.21201520 eV

  energy without entropy =    -1006.21201520  energy(sigma->0) =    -1006.21201520


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




--------------------------------------- Iteration     13(  24)  ---------------------------------------


    POTLOK:  cpu time      0.4251: real time      0.4261
    SETDIJ:  cpu time      1.8104: real time      1.8147
    TRIAL :  cpu time      1.6927: real time      1.6970
    CORREC:  cpu time      3.0615: real time      3.0691
    CHARGE:  cpu time      0.1628: real time      0.1632
    --------------------------------------------
      LOOP:  cpu time      7.1538: real time      7.1714

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3077454E-05  (-0.4003408E-05)
 number of electron     771.0000042 magnetization      -1.0000000
 augmentation part      164.2052142 magnetization      -0.0031820

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.01304641
  Ewald energy   TEWEN  =     -8329.34458222
  -Hartree energ DENC   =    -61458.00564804
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.25541366
  PAW double counting   =     84679.99837187   -92113.72225477
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.68320678
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.21201827 eV

  energy without entropy =    -1006.21201827  energy(sigma->0) =    -1006.21201827


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




--------------------------------------- Iteration     13(  25)  ---------------------------------------


    POTLOK:  cpu time      0.4439: real time      0.4450
    SETDIJ:  cpu time      1.8273: real time      1.8316
    TRIAL :  cpu time      2.2509: real time      2.2565
    CORREC:  cpu time      3.2020: real time      3.2099
    CHARGE:  cpu time      0.1474: real time      0.1477
    --------------------------------------------
      LOOP:  cpu time      7.8726: real time      7.8921

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4253408E-05  (-0.3432179E-05)
 number of electron     771.0000042 magnetization      -1.0000000
 augmentation part      164.2051931 magnetization      -0.0031616

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.01304641
  Ewald energy   TEWEN  =     -8329.34458222
  -Hartree energ DENC   =    -61457.99619311
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.25477721
  PAW double counting   =     84679.99425524   -92113.70626152
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.70390614
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.21202253 eV

  energy without entropy =    -1006.21202253  energy(sigma->0) =    -1006.21202253


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




--------------------------------------- Iteration     13(  26)  ---------------------------------------


    POTLOK:  cpu time      0.4271: real time      0.4281
    SETDIJ:  cpu time      1.8244: real time      1.8287
    TRIAL :  cpu time      1.7345: real time      1.7388
    CORREC:  cpu time      3.1150: real time      3.1226
    CHARGE:  cpu time      0.1485: real time      0.1488
    --------------------------------------------
      LOOP:  cpu time      7.2506: real time      7.2684

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3513182E-05  (-0.4687625E-05)
 number of electron     771.0000042 magnetization      -1.0000000
 augmentation part      164.2049087 magnetization      -0.0031573

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.01304641
  Ewald energy   TEWEN  =     -8329.34458222
  -Hartree energ DENC   =    -61458.01027625
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.25514257
  PAW double counting   =     84680.01221955   -92113.72506549
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.68935221
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.21202604 eV

  energy without entropy =    -1006.21202604  energy(sigma->0) =    -1006.21202604


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




--------------------------------------- Iteration     13(  27)  ---------------------------------------


    POTLOK:  cpu time      0.4864: real time      0.4875
    SETDIJ:  cpu time      1.8709: real time      1.8753
    TRIAL :  cpu time      1.6911: real time      1.6954
    CORREC:  cpu time      3.1108: real time      3.1184
    CHARGE:  cpu time      0.1444: real time      0.1448
    --------------------------------------------
      LOOP:  cpu time      7.3047: real time      7.3226

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6165996E-05  (-0.2494148E-05)
 number of electron     771.0000042 magnetization      -1.0000000
 augmentation part      164.2050731 magnetization      -0.0031318

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.01304641
  Ewald energy   TEWEN  =     -8329.34458222
  -Hartree energ DENC   =    -61457.98278824
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.25387465
  PAW double counting   =     84679.97850546   -92113.66836326
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.73856660
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.21203221 eV

  energy without entropy =    -1006.21203221  energy(sigma->0) =    -1006.21203221


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




--------------------------------------- Iteration     13(  28)  ---------------------------------------


    POTLOK:  cpu time      0.4438: real time      0.4449
    SETDIJ:  cpu time      1.8139: real time      1.8182
    TRIAL :  cpu time      1.7014: real time      1.7057
    CORREC:  cpu time      3.0685: real time      3.0760
    CHARGE:  cpu time      0.1384: real time      0.1387
    --------------------------------------------
      LOOP:  cpu time      7.1669: real time      7.1848

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2094690E-05  (-0.5549355E-05)
 number of electron     771.0000042 magnetization      -1.0000000
 augmentation part      164.2044792 magnetization      -0.0031330

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.01304641
  Ewald energy   TEWEN  =     -8329.34458222
  -Hartree energ DENC   =    -61458.02880138
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.25560352
  PAW double counting   =     84680.02704991   -92113.73544280
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.67574934
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.21203430 eV

  energy without entropy =    -1006.21203430  energy(sigma->0) =    -1006.21203430


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




--------------------------------------- Iteration     13(  29)  ---------------------------------------


    POTLOK:  cpu time      0.4321: real time      0.4331
    SETDIJ:  cpu time      1.8291: real time      1.8334
    TRIAL :  cpu time      1.8651: real time      1.8698
    CORREC:  cpu time      3.1511: real time      3.1624
    CHARGE:  cpu time      0.1389: real time      0.1392
    --------------------------------------------
      LOOP:  cpu time      7.4174: real time      7.4392

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6111091E-05  (-0.1076944E-04)
 number of electron     771.0000042 magnetization      -1.0000000
 augmentation part      164.2043317 magnetization      -0.0030817

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.01304641
  Ewald energy   TEWEN  =     -8329.34458222
  -Hartree energ DENC   =    -61457.95523139
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.25262823
  PAW double counting   =     84679.93216631   -92113.59076775
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.79614160
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.21204041 eV

  energy without entropy =    -1006.21204041  energy(sigma->0) =    -1006.21204041


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




--------------------------------------- Iteration     13(  30)  ---------------------------------------


    POTLOK:  cpu time      0.4259: real time      0.4269
    SETDIJ:  cpu time      1.8395: real time      1.8438
    TRIAL :  cpu time      1.8917: real time      1.8964
    CORREC:  cpu time      3.1398: real time      3.1475
    CHARGE:  cpu time      0.1689: real time      0.1693
    --------------------------------------------
      LOOP:  cpu time      7.4669: real time      7.4852

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1256238E-04  (-0.1356576E-05)
 number of electron     771.0000042 magnetization      -1.0000000
 augmentation part      164.2044480 magnetization      -0.0030662

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.01304641
  Ewald energy   TEWEN  =     -8329.34458222
  -Hartree energ DENC   =    -61458.01924141
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.25491954
  PAW double counting   =     84679.97317430   -92113.63540861
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.73080257
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.21205298 eV

  energy without entropy =    -1006.21205298  energy(sigma->0) =    -1006.21205298


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




--------------------------------------- Iteration     13(  31)  ---------------------------------------


    POTLOK:  cpu time      0.4496: real time      0.4507
    SETDIJ:  cpu time      1.8797: real time      1.8841
    TRIAL :  cpu time      1.7540: real time      1.7584
    CORREC:  cpu time      3.1151: real time      3.1228
    CHARGE:  cpu time      0.1535: real time      0.1539
    --------------------------------------------
      LOOP:  cpu time      7.3529: real time      7.3711

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1001943E-05  (-0.3390406E-05)
 number of electron     771.0000042 magnetization      -1.0000000
 augmentation part      164.2039808 magnetization      -0.0030679

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.01304641
  Ewald energy   TEWEN  =     -8329.34458222
  -Hartree energ DENC   =    -61458.06056407
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.25656460
  PAW double counting   =     84680.01403978   -92113.69231120
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.67508887
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.21205398 eV

  energy without entropy =    -1006.21205398  energy(sigma->0) =    -1006.21205398


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




--------------------------------------- Iteration     13(  32)  ---------------------------------------


    POTLOK:  cpu time      0.4498: real time      0.4508
    SETDIJ:  cpu time      1.8514: real time      1.8558
    TRIAL :  cpu time      1.6874: real time      1.6917
    CORREC:  cpu time      3.0712: real time      3.0788
    CHARGE:  cpu time      0.1389: real time      0.1393
    --------------------------------------------
      LOOP:  cpu time      7.2000: real time      7.2177

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4925110E-05  (-0.1345584E-05)
 number of electron     771.0000042 magnetization      -1.0000000
 augmentation part      164.2041078 magnetization      -0.0030646

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.01304641
  Ewald energy   TEWEN  =     -8329.34458222
  -Hartree energ DENC   =    -61458.04564931
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.25614056
  PAW double counting   =     84679.97398366   -92113.62632587
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.71551373
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.21205890 eV

  energy without entropy =    -1006.21205890  energy(sigma->0) =    -1006.21205890


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




--------------------------------------- Iteration     13(  33)  ---------------------------------------


    POTLOK:  cpu time      0.4240: real time      0.4250
    SETDIJ:  cpu time      1.8223: real time      1.8274
    TRIAL :  cpu time      1.9440: real time      1.9488
    CORREC:  cpu time      3.2407: real time      3.2506
    CHARGE:  cpu time      0.1385: real time      0.1389
    --------------------------------------------
      LOOP:  cpu time      7.5704: real time      7.5919

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1083754E-05  (-0.2463620E-05)
 number of electron     771.0000042 magnetization      -1.0000000
 augmentation part      164.2040260 magnetization      -0.0030671

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.01304641
  Ewald energy   TEWEN  =     -8329.34458222
  -Hartree energ DENC   =    -61458.08628385
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.25775409
  PAW double counting   =     84680.01264773   -92113.68119053
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.66029321
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.21205999 eV

  energy without entropy =    -1006.21205999  energy(sigma->0) =    -1006.21205999


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




--------------------------------------- Iteration     13(  34)  ---------------------------------------


    POTLOK:  cpu time      0.4311: real time      0.4325
    SETDIJ:  cpu time      1.8545: real time      1.8598
    TRIAL :  cpu time      1.7825: real time      1.7879
    CORREC:  cpu time      3.1793: real time      3.1884
    CHARGE:  cpu time      0.1453: real time      0.1461
    --------------------------------------------
      LOOP:  cpu time      7.3939: real time      7.4160

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3240668E-05  (-0.3400172E-05)
 number of electron     771.0000042 magnetization      -1.0000000
 augmentation part      164.2033507 magnetization      -0.0030896

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.01304641
  Ewald energy   TEWEN  =     -8329.34458222
  -Hartree energ DENC   =    -61458.13017458
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.25958076
  PAW double counting   =     84680.03914991   -92113.71454594
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.61137916
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.21206323 eV

  energy without entropy =    -1006.21206323  energy(sigma->0) =    -1006.21206323


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




--------------------------------------- Iteration     13(  35)  ---------------------------------------


    POTLOK:  cpu time      0.4597: real time      0.4609
    SETDIJ:  cpu time      1.9147: real time      1.9200
    TRIAL :  cpu time      1.6903: real time      1.6954
    CORREC:  cpu time      3.1312: real time      3.1402
    CHARGE:  cpu time      0.1464: real time      0.1468
    --------------------------------------------
      LOOP:  cpu time      7.3437: real time      7.3647

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2504705E-05  (-0.2569115E-05)
 number of electron     771.0000042 magnetization      -1.0000000
 augmentation part      164.2036043 magnetization      -0.0030884

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.01304641
  Ewald energy   TEWEN  =     -8329.34458222
  -Hartree energ DENC   =    -61458.04378570
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.25630976
  PAW double counting   =     84679.92910510   -92113.55062440
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.74837627
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.21206573 eV

  energy without entropy =    -1006.21206573  energy(sigma->0) =    -1006.21206573


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(  36)  ---------------------------------------


    POTLOK:  cpu time      0.4521: real time      0.4533
    SETDIJ:  cpu time      1.8174: real time      1.8224
    TRIAL :  cpu time      1.6913: real time      1.6966
    CORREC:  cpu time      3.0485: real time      3.0573
    CHARGE:  cpu time      0.1381: real time      0.1385
    --------------------------------------------
      LOOP:  cpu time      7.1485: real time      7.1695

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2132816E-05  (-0.9139350E-06)
 number of electron     771.0000042 magnetization      -1.0000000
 augmentation part      164.2036503 magnetization      -0.0030948

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.01304641
  Ewald energy   TEWEN  =     -8329.34458222
  -Hartree energ DENC   =    -61458.10563884
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.25873735
  PAW double counting   =     84679.99265768   -92113.64159901
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.66153082
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.21206786 eV

  energy without entropy =    -1006.21206786  energy(sigma->0) =    -1006.21206786


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(  37)  ---------------------------------------


    POTLOK:  cpu time      0.4232: real time      0.4245
    SETDIJ:  cpu time      1.8163: real time      1.8211
    TRIAL :  cpu time      1.8743: real time      1.8801
    CORREC:  cpu time      3.1814: real time      3.1906
    CHARGE:  cpu time      0.1401: real time      0.1408
    --------------------------------------------
      LOOP:  cpu time      7.4361: real time      7.4584

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8851639E-06  (-0.4718121E-05)
 number of electron     771.0000042 magnetization      -1.0000000
 augmentation part      164.2026166 magnetization      -0.0031048

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.01304641
  Ewald energy   TEWEN  =     -8329.34458222
  -Hartree energ DENC   =    -61458.13690423
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.25999296
  PAW double counting   =     84680.01830373   -92113.67720244
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.62156455
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.21206875 eV

  energy without entropy =    -1006.21206875  energy(sigma->0) =    -1006.21206875


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(  38)  ---------------------------------------


    POTLOK:  cpu time      0.4222: real time      0.4234
    SETDIJ:  cpu time      1.7984: real time      1.8033
    TRIAL :  cpu time      1.7568: real time      1.7623
    CORREC:  cpu time      3.1477: real time      3.1568
    CHARGE:  cpu time      0.1508: real time      0.1511
    --------------------------------------------
      LOOP:  cpu time      7.2769: real time      7.2983

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9128562E-06  (-0.7165998E-05)
 number of electron     771.0000042 magnetization      -1.0000000
 augmentation part      164.2030029 magnetization      -0.0031106

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.01304641
  Ewald energy   TEWEN  =     -8329.34458222
  -Hartree energ DENC   =    -61458.02860228
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.25594599
  PAW double counting   =     84679.86136647   -92113.44448356
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.80160024
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.21206784 eV

  energy without entropy =    -1006.21206784  energy(sigma->0) =    -1006.21206784


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(  39)  ---------------------------------------


    POTLOK:  cpu time      0.4564: real time      0.4576
    SETDIJ:  cpu time      1.8381: real time      1.8433
    TRIAL :  cpu time      1.6874: real time      1.6927
    CORREC:  cpu time      3.0917: real time      3.1007
    CHARGE:  cpu time      0.1623: real time      0.1627
    --------------------------------------------
      LOOP:  cpu time      7.2369: real time      7.2581

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6451417E-05  (-0.1132106E-05)
 number of electron     771.0000042 magnetization      -1.0000000
 augmentation part      164.2031318 magnetization      -0.0031128

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.01304641
  Ewald energy   TEWEN  =     -8329.34458222
  -Hartree energ DENC   =    -61458.11198361
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.25919922
  PAW double counting   =     84679.94989588   -92113.57188886
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.68260270
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.21207429 eV

  energy without entropy =    -1006.21207429  energy(sigma->0) =    -1006.21207429


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(  40)  ---------------------------------------


    POTLOK:  cpu time      0.4561: real time      0.4575
    SETDIJ:  cpu time      1.8102: real time      1.8150
    TRIAL :  cpu time      1.7323: real time      1.7376
    CORREC:  cpu time      3.0837: real time      3.0922
    CHARGE:  cpu time      0.1381: real time      0.1385
    --------------------------------------------
      LOOP:  cpu time      7.2219: real time      7.2424

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8131319E-06  (-0.3683191E-06)
 number of electron     771.0000042 magnetization      -1.0000000
 augmentation part      164.2031363 magnetization      -0.0031117

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.01304641
  Ewald energy   TEWEN  =     -8329.34458222
  -Hartree energ DENC   =    -61458.14596592
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.26053281
  PAW double counting   =     84679.98357097   -92113.62006877
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.63544998
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.21207510 eV

  energy without entropy =    -1006.21207510  energy(sigma->0) =    -1006.21207510


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(  41)  ---------------------------------------


    POTLOK:  cpu time      0.4245: real time      0.4257
    SETDIJ:  cpu time      1.8402: real time      1.8452
    TRIAL :  cpu time      1.8619: real time      1.8673
    CORREC:  cpu time      3.1589: real time      3.1677
    CHARGE:  cpu time      0.1503: real time      0.1507
    --------------------------------------------
      LOOP:  cpu time      7.4368: real time      7.4577

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1907611E-06  (-0.4458385E-06)
 number of electron     771.0000042 magnetization      -1.0000000
 augmentation part      164.2030406 magnetization      -0.0031061

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.01304641
  Ewald energy   TEWEN  =     -8329.34458222
  -Hartree energ DENC   =    -61458.15762212
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.26100291
  PAW double counting   =     84679.99168110   -92113.63137546
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.62106752
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.21207529 eV

  energy without entropy =    -1006.21207529  energy(sigma->0) =    -1006.21207529


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(  42)  ---------------------------------------


    POTLOK:  cpu time      0.4239: real time      0.4250
    SETDIJ:  cpu time      1.8469: real time      1.8519
    TRIAL :  cpu time      1.7268: real time      1.7318
    CORREC:  cpu time      3.1465: real time      3.1553
    CHARGE:  cpu time      0.1381: real time      0.1384
    --------------------------------------------
      LOOP:  cpu time      7.2830: real time      7.3037

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3453897E-06  (-0.6878429E-06)
 number of electron     771.0000042 magnetization      -1.0000000
 augmentation part      164.2029615 magnetization      -0.0030938

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.01304641
  Ewald energy   TEWEN  =     -8329.34458222
  -Hartree energ DENC   =    -61458.15100613
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.26076467
  PAW double counting   =     84679.97913416   -92113.61286719
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.63340693
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.21207564 eV

  energy without entropy =    -1006.21207564  energy(sigma->0) =    -1006.21207564


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(  43)  ---------------------------------------


    POTLOK:  cpu time      0.4230: real time      0.4242
    SETDIJ:  cpu time      1.8523: real time      1.8571
    TRIAL :  cpu time      1.8321: real time      1.8375
    CORREC:  cpu time      3.1234: real time      3.1320
    CHARGE:  cpu time      0.1381: real time      0.1387
    --------------------------------------------
      LOOP:  cpu time      7.3698: real time      7.3908

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9310024E-06  (-0.5502097E-06)
 number of electron     771.0000042 magnetization      -1.0000000
 augmentation part      164.2028984 magnetization      -0.0030853

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.01304641
  Ewald energy   TEWEN  =     -8329.34458222
  -Hartree energ DENC   =    -61458.15657766
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.26101196
  PAW double counting   =     84679.97657850   -92113.60842880
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.62996635
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.21207657 eV

  energy without entropy =    -1006.21207657  energy(sigma->0) =    -1006.21207657


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(  44)  ---------------------------------------


    POTLOK:  cpu time      0.4292: real time      0.4303
    SETDIJ:  cpu time      1.8112: real time      1.8160
    TRIAL :  cpu time      1.7166: real time      1.7217
    CORREC:  cpu time      3.0638: real time      3.0724
    CHARGE:  cpu time      0.1387: real time      0.1390
    --------------------------------------------
      LOOP:  cpu time      7.1606: real time      7.1806

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5419861E-06  (-0.4825526E-06)
 number of electron     771.0000042 magnetization      -1.0000000
 augmentation part      164.2028525 magnetization      -0.0030786

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.01304641
  Ewald energy   TEWEN  =     -8329.34458222
  -Hartree energ DENC   =    -61458.15821541
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.26109255
  PAW double counting   =     84679.97241488   -92113.60213628
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.63053864
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.21207711 eV

  energy without entropy =    -1006.21207711  energy(sigma->0) =    -1006.21207711


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(  45)  ---------------------------------------


    POTLOK:  cpu time      0.4258: real time      0.4269
    SETDIJ:  cpu time      1.8222: real time      1.8271
    TRIAL :  cpu time      1.8212: real time      1.8265
    CORREC:  cpu time      3.1650: real time      3.1747
    CHARGE:  cpu time      0.1730: real time      0.1746
    --------------------------------------------
      LOOP:  cpu time      7.4086: real time      7.4321

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4371250E-06  (-0.6823020E-06)
 number of electron     771.0000042 magnetization      -1.0000000
 augmentation part      164.2027768 magnetization      -0.0030693

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.01304641
  Ewald energy   TEWEN  =     -8329.34458222
  -Hartree energ DENC   =    -61458.16098803
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.26121461
  PAW double counting   =     84679.97012941   -92113.59882322
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.62891611
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.21207755 eV

  energy without entropy =    -1006.21207755  energy(sigma->0) =    -1006.21207755


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(  46)  ---------------------------------------


    POTLOK:  cpu time      0.5045: real time      0.5099
    SETDIJ:  cpu time      1.8092: real time      1.8136
    TRIAL :  cpu time      1.7121: real time      1.7164
    CORREC:  cpu time      3.0629: real time      3.0703
    CHARGE:  cpu time      0.1384: real time      0.1387
    --------------------------------------------
      LOOP:  cpu time      7.2284: real time      7.2502

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8707430E-06  (-0.2131847E-05)
 number of electron     771.0000042 magnetization      -1.0000000
 augmentation part      164.2026184 magnetization      -0.0030471

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.01304641
  Ewald energy   TEWEN  =     -8329.34458222
  -Hartree energ DENC   =    -61458.16293276
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.26130426
  PAW double counting   =     84679.96411238   -92113.59052681
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.62934127
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.21207842 eV

  energy without entropy =    -1006.21207842  energy(sigma->0) =    -1006.21207842


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(  47)  ---------------------------------------


    POTLOK:  cpu time      0.4256: real time      0.4266
    SETDIJ:  cpu time      1.8474: real time      1.8517
    TRIAL :  cpu time      1.7794: real time      1.7838
    CORREC:  cpu time      3.0832: real time      3.0908
    CHARGE:  cpu time      0.1386: real time      0.1390
    --------------------------------------------
      LOOP:  cpu time      7.2750: real time      7.2931

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2092347E-05  (-0.3017040E-05)
 number of electron     771.0000042 magnetization      -1.0000000
 augmentation part      164.2025766 magnetization      -0.0030445

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.01304641
  Ewald energy   TEWEN  =     -8329.34458222
  -Hartree energ DENC   =    -61458.17443347
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.26180526
  PAW double counting   =     84679.95320877   -92113.57713810
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.62082876
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.21208051 eV

  energy without entropy =    -1006.21208051  energy(sigma->0) =    -1006.21208051


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(  48)  ---------------------------------------


    POTLOK:  cpu time      0.4263: real time      0.4273
    SETDIJ:  cpu time      1.8328: real time      1.8371
    TRIAL :  cpu time      1.7727: real time      1.7771
    CORREC:  cpu time      3.0791: real time      3.0866
    CHARGE:  cpu time      0.1384: real time      0.1387
    --------------------------------------------
      LOOP:  cpu time      7.2504: real time      7.2681

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3247653E-05  (-0.2212203E-05)
 number of electron     771.0000042 magnetization      -1.0000000
 augmentation part      164.2024597 magnetization      -0.0030303

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.01304641
  Ewald energy   TEWEN  =     -8329.34458222
  -Hartree energ DENC   =    -61458.17065405
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.26165412
  PAW double counting   =     84679.94649442   -92113.56771011
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.62717393
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.21208376 eV

  energy without entropy =    -1006.21208376  energy(sigma->0) =    -1006.21208376


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(  49)  ---------------------------------------


    POTLOK:  cpu time      0.4247: real time      0.4257
    SETDIJ:  cpu time      1.8260: real time      1.8303
    TRIAL :  cpu time      1.7664: real time      1.7708
    CORREC:  cpu time      3.2054: real time      3.2132
    CHARGE:  cpu time      0.1474: real time      0.1477
    --------------------------------------------
      LOOP:  cpu time      7.3709: real time      7.3889

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5911425E-06  (-0.3842220E-05)
 number of electron     771.0000042 magnetization      -1.0000000
 augmentation part      164.2024512 magnetization      -0.0030288

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.01304641
  Ewald energy   TEWEN  =     -8329.34458222
  -Hartree energ DENC   =    -61458.17523097
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.26187852
  PAW double counting   =     84679.93205654   -92113.54996377
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.62612928
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.21208317 eV

  energy without entropy =    -1006.21208317  energy(sigma->0) =    -1006.21208317


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(  50)  ---------------------------------------


    POTLOK:  cpu time      0.5080: real time      0.5105
    SETDIJ:  cpu time      1.8573: real time      1.8660
    TRIAL :  cpu time      1.7493: real time      1.7537
    CORREC:  cpu time      3.1066: real time      3.1142
    CHARGE:  cpu time      0.1484: real time      0.1488
    --------------------------------------------
      LOOP:  cpu time      7.3710: real time      7.3947

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3862384E-05  (-0.1065759E-05)
 number of electron     771.0000042 magnetization      -1.0000000
 augmentation part      164.2024116 magnetization      -0.0030247

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.01304641
  Ewald energy   TEWEN  =     -8329.34458222
  -Hartree energ DENC   =    -61458.17745186
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.26197584
  PAW double counting   =     84679.93178338   -92113.54992308
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.62377710
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.21208703 eV

  energy without entropy =    -1006.21208703  energy(sigma->0) =    -1006.21208703


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(  51)  ---------------------------------------


    POTLOK:  cpu time      0.4448: real time      0.4458
    SETDIJ:  cpu time      1.8301: real time      1.8345
    TRIAL :  cpu time      1.7592: real time      1.7636
    CORREC:  cpu time      3.2103: real time      3.2181
    CHARGE:  cpu time      0.1385: real time      0.1388
    --------------------------------------------
      LOOP:  cpu time      7.3839: real time      7.4022

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1102060E-05  (-0.9654636E-06)
 number of electron     771.0000042 magnetization      -1.0000000
 augmentation part      164.2023372 magnetization      -0.0030174

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.01304641
  Ewald energy   TEWEN  =     -8329.34458222
  -Hartree energ DENC   =    -61458.17811483
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.26202006
  PAW double counting   =     84679.92571854   -92113.54248949
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.62452819
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.21208813 eV

  energy without entropy =    -1006.21208813  energy(sigma->0) =    -1006.21208813


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(  52)  ---------------------------------------


    POTLOK:  cpu time      0.4247: real time      0.4257
    SETDIJ:  cpu time      1.8265: real time      1.8308
    TRIAL :  cpu time      1.7809: real time      1.7854
    CORREC:  cpu time      3.0793: real time      3.0868
    CHARGE:  cpu time      0.1386: real time      0.1389
    --------------------------------------------
      LOOP:  cpu time      7.2510: real time      7.2690

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9051728E-06  (-0.1540091E-05)
 number of electron     771.0000042 magnetization      -1.0000000
 augmentation part      164.2021978 magnetization      -0.0030052

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.01304641
  Ewald energy   TEWEN  =     -8329.34458222
  -Hartree energ DENC   =    -61458.18242013
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.26222260
  PAW double counting   =     84679.91505619   -92113.53028251
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.62197097
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.21208904 eV

  energy without entropy =    -1006.21208904  energy(sigma->0) =    -1006.21208904


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(  53)  ---------------------------------------


    POTLOK:  cpu time      0.4284: real time      0.4294
    SETDIJ:  cpu time      1.8045: real time      1.8088
    TRIAL :  cpu time      1.6943: real time      1.6985
    CORREC:  cpu time      3.1324: real time      3.1400
    CHARGE:  cpu time      0.1486: real time      0.1490
    --------------------------------------------
      LOOP:  cpu time      7.2089: real time      7.2270

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1565932E-05  (-0.6433209E-06)
 number of electron     771.0000042 magnetization      -1.0000000
 augmentation part      164.2021938 magnetization      -0.0030054

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.01304641
  Ewald energy   TEWEN  =     -8329.34458222
  -Hartree energ DENC   =    -61458.18633697
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.26243693
  PAW double counting   =     84679.89344717   -92113.50451543
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.62242808
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.21209060 eV

  energy without entropy =    -1006.21209060  energy(sigma->0) =    -1006.21209060


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(  54)  ---------------------------------------


    POTLOK:  cpu time      0.4971: real time      0.4987
    SETDIJ:  cpu time      1.8154: real time      1.8208
    TRIAL :  cpu time      1.6975: real time      1.7023
    CORREC:  cpu time     12.5027: real time     12.5373
    CHARGE:  cpu time      0.1396: real time      0.1399
    --------------------------------------------
      LOOP:  cpu time     16.6537: real time     16.7005

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6416230E-06  (-0.7970732E-06)
 number of electron     771.0000042 magnetization      -1.0000000
 augmentation part      164.2017005 magnetization      -0.0029851

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.01304641
  Ewald energy   TEWEN  =     -8329.34458222
  -Hartree energ DENC   =    -61458.19034670
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.26260564
  PAW double counting   =     84679.89327343   -92113.50526641
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.61766299
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.21209124 eV

  energy without entropy =    -1006.21209124  energy(sigma->0) =    -1006.21209124


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(  55)  ---------------------------------------


    POTLOK:  cpu time      0.4256: real time      0.4268
    SETDIJ:  cpu time      1.7934: real time      1.7982
    TRIAL :  cpu time      1.7762: real time      1.7811
    CORREC:  cpu time      3.0653: real time      3.0738
    CHARGE:  cpu time      0.1377: real time      0.1383
    --------------------------------------------
      LOOP:  cpu time      7.1991: real time      7.2197

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1522712E-05  (-0.5670179E-05)
 number of electron     771.0000042 magnetization      -1.0000000
 augmentation part      164.2021070 magnetization      -0.0030058

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.01304641
  Ewald energy   TEWEN  =     -8329.34458222
  -Hartree energ DENC   =    -61458.15461717
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.26132951
  PAW double counting   =     84679.80004423   -92113.38054520
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.68360689
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.21208972 eV

  energy without entropy =    -1006.21208972  energy(sigma->0) =    -1006.21208972


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(  56)  ---------------------------------------


    POTLOK:  cpu time      0.4265: real time      0.4278
    SETDIJ:  cpu time      1.8524: real time      1.8573
    TRIAL :  cpu time      1.7484: real time      1.7535
    CORREC:  cpu time      3.2062: real time      3.2149
    CHARGE:  cpu time      0.1497: real time      0.1502
    --------------------------------------------
      LOOP:  cpu time      7.3839: real time      7.4051

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4706177E-05  (-0.2751030E-05)
 number of electron     771.0000042 magnetization      -1.0000000
 augmentation part      164.2018405 magnetization      -0.0029995

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.01304641
  Ewald energy   TEWEN  =     -8329.34458222
  -Hartree energ DENC   =    -61458.23390729
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.26442323
  PAW double counting   =     84679.88758665   -92113.50771522
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.56778758
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.21209443 eV

  energy without entropy =    -1006.21209443  energy(sigma->0) =    -1006.21209443


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(  57)  ---------------------------------------


    POTLOK:  cpu time      0.4924: real time      0.4938
    SETDIJ:  cpu time      1.8579: real time      1.8626
    TRIAL :  cpu time      1.7558: real time      1.7610
    CORREC:  cpu time      3.1480: real time      3.1566
    CHARGE:  cpu time      0.1402: real time      0.1406
    --------------------------------------------
      LOOP:  cpu time      7.3955: real time      7.4161

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3657347E-05  (-0.4906138E-06)
 number of electron     771.0000042 magnetization      -1.0000000
 augmentation part      164.2019459 magnetization      -0.0029996

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.01304641
  Ewald energy   TEWEN  =     -8329.34458222
  -Hartree energ DENC   =    -61458.18715775
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.26260119
  PAW double counting   =     84679.83200320   -92113.42773029
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.63712023
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.21209808 eV

  energy without entropy =    -1006.21209808  energy(sigma->0) =    -1006.21209808


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(  58)  ---------------------------------------


    POTLOK:  cpu time      0.4369: real time      0.4381
    SETDIJ:  cpu time      1.8195: real time      1.8244
    TRIAL :  cpu time      1.7885: real time      1.7934
    CORREC:  cpu time      2.7983: real time      2.8059
    CHARGE:  cpu time      0.1393: real time      0.1396
    --------------------------------------------
      LOOP:  cpu time      6.9835: real time      7.0027

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6282207E-06  ( 0.1353803E-06)
 number of electron     771.0000042 magnetization      -1.0000000
 augmentation part      164.2017887 magnetization      -0.0030023

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.01304641
  Ewald energy   TEWEN  =     -8329.34458222
  -Hartree energ DENC   =    -61458.21158991
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.26355330
  PAW double counting   =     84679.85855234   -92113.46541408
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.60250615
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.21209871 eV

  energy without entropy =    -1006.21209871  energy(sigma->0) =    -1006.21209871


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(  59)  ---------------------------------------


    POTLOK:  cpu time      0.4234: real time      0.4246
    SETDIJ:  cpu time      1.8196: real time      1.8245
    TRIAL :  cpu time      1.7705: real time      1.7754
    CORREC:  cpu time      3.0661: real time      3.0748
    CHARGE:  cpu time      0.1398: real time      0.1401
    --------------------------------------------
      LOOP:  cpu time      7.2206: real time      7.2407

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1986991E-05  (-0.2788407E-06)
 number of electron     771.0000042 magnetization      -1.0000000
 augmentation part      164.2018740 magnetization      -0.0030037

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.01304641
  Ewald energy   TEWEN  =     -8329.34458222
  -Hartree energ DENC   =    -61458.19059890
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.26272468
  PAW double counting   =     84679.82906654   -92113.42339013
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.63520867
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.21210070 eV

  energy without entropy =    -1006.21210070  energy(sigma->0) =    -1006.21210070


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(  60)  ---------------------------------------


    POTLOK:  cpu time      0.4275: real time      0.4286
    SETDIJ:  cpu time      1.7953: real time      1.8001
    TRIAL :  cpu time      1.6913: real time      1.6964
    CORREC:  cpu time      2.6921: real time      2.6992
    CHARGE:  cpu time      0.1632: real time      0.1636
    --------------------------------------------
      LOOP:  cpu time      6.7702: real time      6.7890

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1342705E-06  ( 0.3805957E-05)
 number of electron     771.0000042 magnetization      -1.0000000
 augmentation part      164.2018535 magnetization      -0.0030038

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.01304641
  Ewald energy   TEWEN  =     -8329.34458222
  -Hartree energ DENC   =    -61458.20855351
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.26342600
  PAW double counting   =     84679.84882104   -92113.45167607
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.60942408
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.21210083 eV

  energy without entropy =    -1006.21210083  energy(sigma->0) =    -1006.21210083


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(  61)  ---------------------------------------


    POTLOK:  cpu time      0.4854: real time      0.4869
    SETDIJ:  cpu time      1.7976: real time      1.8025
    TRIAL :  cpu time      1.7143: real time      1.7191
    CORREC:  cpu time      3.0706: real time      3.0795
    CHARGE:  cpu time      0.1490: real time      0.1493
    --------------------------------------------
      LOOP:  cpu time      7.2181: real time      7.2386

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4875474E-06  (-0.1703995E-05)
 number of electron     771.0000042 magnetization      -1.0000000
 augmentation part      164.2013962 magnetization      -0.0030427

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.01304641
  Ewald energy   TEWEN  =     -8329.34458222
  -Hartree energ DENC   =    -61458.21142863
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.26353485
  PAW double counting   =     84679.84856525   -92113.45122749
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.60685109
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.21210132 eV

  energy without entropy =    -1006.21210132  energy(sigma->0) =    -1006.21210132


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(  62)  ---------------------------------------


    POTLOK:  cpu time      0.4851: real time      0.4863
    SETDIJ:  cpu time      1.7983: real time      1.8031
    TRIAL :  cpu time      1.7041: real time      1.7091
    CORREC:  cpu time      3.0764: real time      3.0849
    CHARGE:  cpu time      0.1379: real time      0.1382
    --------------------------------------------
      LOOP:  cpu time      7.2029: real time      7.2231

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6910399E-05  (-0.8180309E-05)
 number of electron     771.0000042 magnetization      -1.0000000
 augmentation part      164.2018265 magnetization      -0.0030195

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.01304641
  Ewald energy   TEWEN  =     -8329.34458222
  -Hartree energ DENC   =    -61458.14902678
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.26106153
  PAW double counting   =     84679.75706422   -92113.32351109
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.70298808
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.21209441 eV

  energy without entropy =    -1006.21209441  energy(sigma->0) =    -1006.21209441


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(  63)  ---------------------------------------


    POTLOK:  cpu time      0.4259: real time      0.4269
    SETDIJ:  cpu time      1.8085: real time      1.8134
    TRIAL :  cpu time      1.7555: real time      1.7606
    CORREC:  cpu time      3.0818: real time      3.0904
    CHARGE:  cpu time      0.1380: real time      0.1383
    --------------------------------------------
      LOOP:  cpu time      7.2107: real time      7.2309

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7039736E-05  (-0.1526003E-05)
 number of electron     771.0000042 magnetization      -1.0000000
 augmentation part      164.2016560 magnetization      -0.0030175

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.01304641
  Ewald energy   TEWEN  =     -8329.34458222
  -Hartree energ DENC   =    -61458.23471462
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.26442360
  PAW double counting   =     84679.85937748   -92113.46677133
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.57972235
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.21210145 eV

  energy without entropy =    -1006.21210145  energy(sigma->0) =    -1006.21210145


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(  64)  ---------------------------------------


    POTLOK:  cpu time      0.4239: real time      0.4251
    SETDIJ:  cpu time      1.8023: real time      1.8069
    TRIAL :  cpu time      1.7564: real time      1.7616
    CORREC:  cpu time      3.0696: real time      3.0781
    CHARGE:  cpu time      0.1587: real time      0.1591
    --------------------------------------------
      LOOP:  cpu time      7.2118: real time      7.2323

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1856475E-05  (-0.1014128E-06)
 number of electron     771.0000042 magnetization      -1.0000000
 augmentation part      164.2016642 magnetization      -0.0030200

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.01304641
  Ewald energy   TEWEN  =     -8329.34458222
  -Hartree energ DENC   =    -61458.20497530
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.26327416
  PAW double counting   =     84679.82313721   -92113.41516837
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.62367679
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.21210331 eV

  energy without entropy =    -1006.21210331  energy(sigma->0) =    -1006.21210331


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(  65)  ---------------------------------------


    POTLOK:  cpu time      0.4729: real time      0.4742
    SETDIJ:  cpu time      1.7966: real time      1.8015
    TRIAL :  cpu time      1.8359: real time      1.8429
    CORREC:  cpu time      3.1001: real time      3.1087
    CHARGE:  cpu time      0.1408: real time      0.1411
    --------------------------------------------
      LOOP:  cpu time      7.3472: real time      7.3696

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1188746E-06  (-0.9191768E-07)
 number of electron     771.0000042 magnetization      -1.0000000
 augmentation part      164.2016982 magnetization      -0.0030246

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.01304641
  Ewald energy   TEWEN  =     -8329.34458222
  -Hartree energ DENC   =    -61458.20783040
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.26338518
  PAW double counting   =     84679.82538781   -92113.41854173
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.61981008
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.21210343 eV

  energy without entropy =    -1006.21210343  energy(sigma->0) =    -1006.21210343


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(  66)  ---------------------------------------


    POTLOK:  cpu time      0.4300: real time      0.4311
    SETDIJ:  cpu time      1.8171: real time      1.8220
    TRIAL :  cpu time      1.8258: real time      1.8311
    CORREC:  cpu time      3.1265: real time      3.1351
    CHARGE:  cpu time      0.1487: real time      0.1492
    --------------------------------------------
      LOOP:  cpu time      7.3495: real time      7.3700

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6103073E-07  (-0.1130411E-06)
 number of electron     771.0000042 magnetization      -1.0000000
 augmentation part      164.2017093 magnetization      -0.0030288

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.01304641
  Ewald energy   TEWEN  =     -8329.34458222
  -Hartree energ DENC   =    -61458.21700044
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.26374184
  PAW double counting   =     84679.83417225   -92113.43122766
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.60709527
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.21210349 eV

  energy without entropy =    -1006.21210349  energy(sigma->0) =    -1006.21210349


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(  67)  ---------------------------------------


    POTLOK:  cpu time      0.4785: real time      0.4798
    SETDIJ:  cpu time      1.8114: real time      1.8161
    TRIAL :  cpu time      1.6954: real time      1.7004
    CORREC:  cpu time      2.6308: real time      2.6378
    CHARGE:  cpu time      0.1404: real time      0.1408
    --------------------------------------------
      LOOP:  cpu time      6.7577: real time      6.7763

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1286826E-06  ( 0.1786142E-06)
 number of electron     771.0000042 magnetization      -1.0000000
 augmentation part      164.2016091 magnetization      -0.0030338

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.01304641
  Ewald energy   TEWEN  =     -8329.34458222
  -Hartree energ DENC   =    -61458.22423799
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.26402713
  PAW double counting   =     84679.83984177   -92113.43922794
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.59781238
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.21210362 eV

  energy without entropy =    -1006.21210362  energy(sigma->0) =    -1006.21210362


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(  68)  ---------------------------------------


    POTLOK:  cpu time      0.4246: real time      0.4257
    SETDIJ:  cpu time      1.8210: real time      1.8259
    TRIAL :  cpu time      1.7010: real time      1.7061
    CORREC:  cpu time      3.0660: real time      3.0745
    CHARGE:  cpu time      0.1428: real time      0.1432
    --------------------------------------------
      LOOP:  cpu time      7.1563: real time      7.1765

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6413175E-06  (-0.4967879E-06)
 number of electron     771.0000042 magnetization      -1.0000000
 augmentation part      164.2015471 magnetization      -0.0030321

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.01304641
  Ewald energy   TEWEN  =     -8329.34458222
  -Hartree energ DENC   =    -61458.22356402
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.26402471
  PAW double counting   =     84679.83098920   -92113.42551690
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.60334304
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.21210426 eV

  energy without entropy =    -1006.21210426  energy(sigma->0) =    -1006.21210426


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(  69)  ---------------------------------------


    POTLOK:  cpu time      0.4481: real time      0.4494
    SETDIJ:  cpu time      1.8034: real time      1.8081
    TRIAL :  cpu time      1.8843: real time      1.8898
    CORREC:  cpu time      3.1693: real time      3.1780
    CHARGE:  cpu time      0.1383: real time      0.1389
    --------------------------------------------
      LOOP:  cpu time      7.4444: real time      7.4656

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4996691E-06  (-0.2673494E-06)
 number of electron     771.0000042 magnetization      -1.0000000
 augmentation part      164.2015568 magnetization      -0.0030337

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.01304641
  Ewald energy   TEWEN  =     -8329.34458222
  -Hartree energ DENC   =    -61458.21637082
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.26375978
  PAW double counting   =     84679.82146174   -92113.41123695
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.61502429
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.21210476 eV

  energy without entropy =    -1006.21210476  energy(sigma->0) =    -1006.21210476


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(  70)  ---------------------------------------


    POTLOK:  cpu time      0.4269: real time      0.4279
    SETDIJ:  cpu time      1.8205: real time      1.8254
    TRIAL :  cpu time      1.7382: real time      1.7432
    CORREC:  cpu time      3.0978: real time      3.1064
    CHARGE:  cpu time      0.1631: real time      0.1635
    --------------------------------------------
      LOOP:  cpu time      7.2473: real time      7.2677

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2340821E-06  (-0.2045337E-07)
 number of electron     771.0000042 magnetization      -1.0000000
 augmentation part      164.2015576 magnetization      -0.0030349

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.01304641
  Ewald energy   TEWEN  =     -8329.34458222
  -Hartree energ DENC   =    -61458.21958599
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.26388609
  PAW double counting   =     84679.82465701   -92113.41567501
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.61069288
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.21210499 eV

  energy without entropy =    -1006.21210499  energy(sigma->0) =    -1006.21210499


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(  71)  ---------------------------------------


    POTLOK:  cpu time      0.4371: real time      0.4382
    SETDIJ:  cpu time      1.8395: real time      1.8445
    TRIAL :  cpu time      1.7036: real time      1.7087
    CORREC:  cpu time      3.1005: real time      3.1090
    EDDIAG:  cpu time      0.4904: real time      0.4916
    CHARGE:  cpu time      0.1499: real time      0.1506
    --------------------------------------------
      LOOP:  cpu time      7.7222: real time      7.7439

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1124863E-07  (-0.1284996E-07)
 number of electron     771.0000042 magnetization      -1.0000000
 augmentation part      164.2015512 magnetization      -0.0030357

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.01304641
  Ewald energy   TEWEN  =     -8329.34458222
  -Hartree energ DENC   =    -61458.22158095
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.26396671
  PAW double counting   =     84679.82639048   -92113.41793264
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.60825436
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.21210498 eV

  energy without entropy =    -1006.21210498  energy(sigma->0) =    -1006.21210498


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   0.2479


 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 -85.3701       2 -52.7990       3 -52.0665       4 -52.8544       5 -53.2954
       6 -52.1505       7 -52.2599       8 -53.3092       9 -53.0687      10-104.5031
      11-105.4603      12-105.1899      13-105.1285      14-104.7278      15-104.7308
      16-104.4715      17-105.1896      18-105.5167      19-105.8422      20-104.6235
      21-106.0657      22-105.3230      23-104.4728      24 -85.6985      25 -85.5750
      26 -85.1623      27 -84.9953      28 -85.4016      29 -85.5039      30 -85.6037
      31 -84.3399      32 -85.1076      33 -84.9557      34 -84.4901      35 -84.7934
      36 -85.3508      37 -85.1118      38-124.8141      39-125.7731      40-124.2409
      41-125.3520      42-124.3327      43-124.2720      44-125.2288      45-125.5781
      46-125.4605      47-124.1031      48-125.5517      49-125.0963      50-125.2528
      51-125.6021      52-125.3032      53-124.7068      54-124.9407      55-125.8071
      56-122.4713      57-125.7942      58-124.6750      59-126.8082      60-123.6523
      61-123.6391      62-126.6228      63-123.8698      64-125.1285      65-122.3957
      66-124.5462      67-124.7013      68-122.5019      69-126.6857      70-125.8657
      71-125.8757      72-125.2409      73-125.6319      74-124.5830      75-123.8788
      76-125.0746      77-126.2931      78-125.0796      79-125.0641      80-125.5524
      81-124.9855      82-125.1836      83-125.1605      84-123.4781      85-125.7986
      86-123.5468      87-125.9956      88-123.8278      89-124.5514      90-125.6158
      91-126.2154      92-124.6510      93-124.7846      94-125.6079      95-125.3921
      96-125.0557      97-125.4728      98-125.3721      99-125.4083     100-124.5812
     101-125.0198     102-125.1927     103-125.1712     104-124.9552     105-125.6536
     106-125.2388     107-125.0773     108-124.9018     109-125.2327
 
 
 
 E-fermi :   1.7724     XC(G=0):  -6.9156     alpha+bet : -6.3342

 Fermi energy:         1.7723732176

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -139.2543      1.00000
      2    -139.2420      1.00000
      3    -139.0131      1.00000
      4    -138.7959      1.00000
      5    -138.7336      1.00000
      6    -138.1947      1.00000
      7    -138.0835      1.00000
      8    -138.0012      1.00000
      9    -112.6432      1.00000
     10    -106.8904      1.00000
     11    -106.6669      1.00000
     12    -106.3428      1.00000
     13    -106.2843      1.00000
     14    -106.1458      1.00000
     15    -106.0124      1.00000
     16    -106.0116      1.00000
     17    -105.9515      1.00000
     18    -105.5544      1.00000
     19    -105.5498      1.00000
     20    -105.4454      1.00000
     21    -105.3265      1.00000
     22    -105.2957      1.00000
     23    -105.2946      1.00000
     24     -93.5070      1.00000
     25     -93.4888      1.00000
     26     -93.4772      1.00000
     27     -93.4705      1.00000
     28     -93.4287      1.00000
     29     -93.4167      1.00000
     30     -93.2568      1.00000
     31     -93.2409      1.00000
     32     -93.1932      1.00000
     33     -93.0504      1.00000
     34     -93.0163      1.00000
     35     -92.9851      1.00000
     36     -92.9724      1.00000
     37     -92.9597      1.00000
     38     -92.9010      1.00000
     39     -92.4666      1.00000
     40     -92.4004      1.00000
     41     -92.3557      1.00000
     42     -92.3529      1.00000
     43     -92.3073      1.00000
     44     -92.2724      1.00000
     45     -92.2367      1.00000
     46     -92.2119      1.00000
     47     -92.1625      1.00000
     48     -68.5795      1.00000
     49     -68.5443      1.00000
     50     -68.5148      1.00000
     51     -66.6318      1.00000
     52     -66.6192      1.00000
     53     -66.6069      1.00000
     54     -66.4130      1.00000
     55     -66.3937      1.00000
     56     -66.3800      1.00000
     57     -66.0994      1.00000
     58     -66.0762      1.00000
     59     -66.0445      1.00000
     60     -66.0363      1.00000
     61     -66.0080      1.00000
     62     -65.9869      1.00000
     63     -65.8981      1.00000
     64     -65.8745      1.00000
     65     -65.8521      1.00000
     66     -65.7806      1.00000
     67     -65.7738      1.00000
     68     -65.7459      1.00000
     69     -65.7343      1.00000
     70     -65.7158      1.00000
     71     -65.7100      1.00000
     72     -65.7021      1.00000
     73     -65.6817      1.00000
     74     -65.6438      1.00000
     75     -65.3301      1.00000
     76     -65.3182      1.00000
     77     -65.2954      1.00000
     78     -65.2933      1.00000
     79     -65.2283      1.00000
     80     -65.2221      1.00000
     81     -65.2202      1.00000
     82     -65.1800      1.00000
     83     -65.1122      1.00000
     84     -65.0852      1.00000
     85     -65.0797      1.00000
     86     -65.0780      1.00000
     87     -65.0742      1.00000
     88     -65.0381      1.00000
     89     -65.0255      1.00000
     90     -65.0018      1.00000
     91     -64.9613      1.00000
     92     -64.9525      1.00000
     93     -25.4973      1.00000
     94     -25.3709      1.00000
     95     -25.2739      1.00000
     96     -24.5919      1.00000
     97     -24.5854      1.00000
     98     -24.5500      1.00000
     99     -24.4096      1.00000
    100     -24.3594      1.00000
    101     -24.3326      1.00000
    102     -24.2017      1.00000
    103     -24.1661      1.00000
    104     -24.1307      1.00000
    105     -23.8284      1.00000
    106     -23.6857      1.00000
    107     -23.2704      1.00000
    108     -22.9316      1.00000
    109     -22.8886      1.00000
    110     -22.8374      1.00000
    111     -22.6925      1.00000
    112     -22.6842      1.00000
    113     -22.5825      1.00000
    114     -22.4899      1.00000
    115     -22.4602      1.00000
    116     -22.4379      1.00000
    117     -22.3772      1.00000
    118     -22.3337      1.00000
    119     -22.2598      1.00000
    120     -22.2541      1.00000
    121     -22.1948      1.00000
    122     -22.1492      1.00000
    123     -22.1406      1.00000
    124     -22.0820      1.00000
    125     -22.0619      1.00000
    126     -22.0440      1.00000
    127     -22.0176      1.00000
    128     -21.9847      1.00000
    129     -21.9477      1.00000
    130     -21.9286      1.00000
    131     -21.9134      1.00000
    132     -21.8563      1.00000
    133     -21.8309      1.00000
    134     -21.8190      1.00000
    135     -21.7960      1.00000
    136     -21.7177      1.00000
    137     -21.7144      1.00000
    138     -21.6849      1.00000
    139     -21.6105      1.00000
    140     -21.5934      1.00000
    141     -21.5246      1.00000
    142     -21.5210      1.00000
    143     -21.4417      1.00000
    144     -21.4343      1.00000
    145     -21.3667      1.00000
    146     -21.3253      1.00000
    147     -21.2435      1.00000
    148     -21.2234      1.00000
    149     -21.1424      1.00000
    150     -20.9595      1.00000
    151     -20.7092      1.00000
    152     -20.6684      1.00000
    153     -20.5628      1.00000
    154     -20.4882      1.00000
    155     -20.4847      1.00000
    156     -20.4282      1.00000
    157     -20.2124      1.00000
    158     -20.1996      1.00000
    159     -20.1179      1.00000
    160     -19.8668      1.00000
    161     -19.8118      1.00000
    162     -18.5886      1.00000
    163     -18.5533      1.00000
    164     -18.4605      1.00000
    165     -13.8853      1.00000
    166     -13.5477      1.00000
    167     -13.4141      1.00000
    168     -12.6658      1.00000
    169     -12.5160      1.00000
    170     -12.4043      1.00000
    171     -12.2501      1.00000
    172     -11.7332      1.00000
    173     -11.6286      1.00000
    174     -11.5587      1.00000
    175     -11.4665      1.00000
    176     -11.3371      1.00000
    177     -11.2185      1.00000
    178     -10.9201      1.00000
    179     -10.8318      1.00000
    180     -10.6018      1.00000
    181     -10.4997      1.00000
    182     -10.4188      1.00000
    183     -10.2137      1.00000
    184     -10.0920      1.00000
    185     -10.0373      1.00000
    186     -10.0170      1.00000
    187      -9.9471      1.00000
    188      -9.8723      1.00000
    189      -9.8223      1.00000
    190      -9.7314      1.00000
    191      -9.6926      1.00000
    192      -9.6421      1.00000
    193      -9.5647      1.00000
    194      -9.5108      1.00000
    195      -9.4541      1.00000
    196      -9.4106      1.00000
    197      -9.2862      1.00000
    198      -9.2614      1.00000
    199      -9.1667      1.00000
    200      -9.1516      1.00000
    201      -9.0569      1.00000
    202      -9.0245      1.00000
    203      -8.9842      1.00000
    204      -8.9588      1.00000
    205      -8.8354      1.00000
    206      -8.7850      1.00000
    207      -8.7043      1.00000
    208      -8.6606      1.00000
    209      -8.6183      1.00000
    210      -8.6013      1.00000
    211      -8.5909      1.00000
    212      -8.5460      1.00000
    213      -8.5225      1.00000
    214      -8.4961      1.00000
    215      -8.4209      1.00000
    216      -8.3137      1.00000
    217      -8.2406      1.00000
    218      -8.1805      1.00000
    219      -8.0148      1.00000
    220      -7.7879      1.00000
    221      -7.7414      1.00000
    222      -7.7112      1.00000
    223      -7.5662      1.00000
    224      -7.4777      1.00000
    225      -7.3939      1.00000
    226      -7.3002      1.00000
    227      -7.2557      1.00000
    228      -7.1660      1.00000
    229      -7.1494      1.00000
    230      -7.0263      1.00000
    231      -6.9169      1.00000
    232      -6.8704      1.00000
    233      -6.8573      1.00000
    234      -6.7514      1.00000
    235      -6.7445      1.00000
    236      -6.6616      1.00000
    237      -6.5679      1.00000
    238      -6.5663      1.00000
    239      -6.5406      1.00000
    240      -6.5253      1.00000
    241      -6.5008      1.00000
    242      -6.4403      1.00000
    243      -6.4129      1.00000
    244      -6.3907      1.00000
    245      -6.3775      1.00000
    246      -6.3535      1.00000
    247      -6.3362      1.00000
    248      -6.2959      1.00000
    249      -6.2728      1.00000
    250      -6.2523      1.00000
    251      -6.2475      1.00000
    252      -6.2103      1.00000
    253      -6.1905      1.00000
    254      -6.1459      1.00000
    255      -6.1333      1.00000
    256      -6.0996      1.00000
    257      -6.0616      1.00000
    258      -6.0069      1.00000
    259      -5.9867      1.00000
    260      -5.9557      1.00000
    261      -5.9402      1.00000
    262      -5.8889      1.00000
    263      -5.8113      1.00000
    264      -5.7380      1.00000
    265      -5.7201      1.00000
    266      -5.6924      1.00000
    267      -5.6781      1.00000
    268      -5.6749      1.00000
    269      -5.6410      1.00000
    270      -5.6017      1.00000
    271      -5.5331      1.00000
    272      -5.5085      1.00000
    273      -5.4703      1.00000
    274      -5.4424      1.00000
    275      -5.3320      1.00000
    276      -5.2913      1.00000
    277      -5.2567      1.00000
    278      -5.2276      1.00000
    279      -5.1840      1.00000
    280      -5.1586      1.00000
    281      -5.1409      1.00000
    282      -5.1207      1.00000
    283      -5.0748      1.00000
    284      -5.0668      1.00000
    285      -5.0416      1.00000
    286      -5.0207      1.00000
    287      -4.9991      1.00000
    288      -4.9530      1.00000
    289      -4.9389      1.00000
    290      -4.9316      1.00000
    291      -4.8835      1.00000
    292      -4.8719      1.00000
    293      -4.8518      1.00000
    294      -4.8164      1.00000
    295      -4.7982      1.00000
    296      -4.7764      1.00000
    297      -4.7564      1.00000
    298      -4.7202      1.00000
    299      -4.6861      1.00000
    300      -4.6268      1.00000
    301      -4.6153      1.00000
    302      -4.5976      1.00000
    303      -4.5666      1.00000
    304      -4.5504      1.00000
    305      -4.5262      1.00000
    306      -4.5191      1.00000
    307      -4.4745      1.00000
    308      -4.4624      1.00000
    309      -4.4443      1.00000
    310      -4.4314      1.00000
    311      -4.4090      1.00000
    312      -4.3942      1.00000
    313      -4.3634      1.00000
    314      -4.3278      1.00000
    315      -4.3086      1.00000
    316      -4.2423      1.00000
    317      -4.2290      1.00000
    318      -4.2228      1.00000
    319      -4.1593      1.00000
    320      -4.1309      1.00000
    321      -4.1188      1.00000
    322      -4.0749      1.00000
    323      -4.0653      1.00000
    324      -4.0590      1.00000
    325      -4.0251      1.00000
    326      -3.9924      1.00000
    327      -3.9762      1.00000
    328      -3.9564      1.00000
    329      -3.9453      1.00000
    330      -3.9196      1.00000
    331      -3.9098      1.00000
    332      -3.8935      1.00000
    333      -3.8681      1.00000
    334      -3.8509      1.00000
    335      -3.8248      1.00000
    336      -3.8020      1.00000
    337      -3.7702      1.00000
    338      -3.7358      1.00000
    339      -3.7245      1.00000
    340      -3.6542      1.00000
    341      -3.6376      1.00000
    342      -3.6325      1.00000
    343      -3.6127      1.00000
    344      -3.6017      1.00000
    345      -3.5669      1.00000
    346      -3.5392      1.00000
    347      -3.5035      1.00000
    348      -3.4916      1.00000
    349      -3.4533      1.00000
    350      -3.4369      1.00000
    351      -3.4094      1.00000
    352      -3.3874      1.00000
    353      -3.3253      1.00000
    354      -3.2930      1.00000
    355      -3.2873      1.00000
    356      -3.2485      1.00000
    357      -3.2238      1.00000
    358      -3.2097      1.00000
    359      -3.1450      1.00000
    360      -3.1304      1.00000
    361      -3.1144      1.00000
    362      -3.0839      1.00000
    363      -3.0407      1.00000
    364      -3.0306      1.00000
    365      -3.0158      1.00000
    366      -2.9745      1.00000
    367      -2.9529      1.00000
    368      -2.9364      1.00000
    369      -2.8748      1.00000
    370      -2.8243      1.00000
    371      -2.8015      1.00000
    372      -2.7324      1.00000
    373      -2.5466      1.00000
    374      -2.4707      1.00000
    375      -2.2948      1.00000
    376      -2.2288      1.00000
    377      -2.1480      1.00000
    378      -2.0652      1.00000
    379      -2.0300      1.00000
    380      -1.9534      1.00000
    381       0.8275      1.00000
    382       0.8684      1.00000
    383       0.8737      1.00000
    384       0.9165      1.00000
    385       1.0660      1.00000
    386       2.8455      0.00000
    387       3.7280      0.00000
    388       4.3630      0.00000
    389       4.4809      0.00000
    390       4.8982      0.00000
    391       4.9916      0.00000
    392       5.0408      0.00000
    393       5.0917      0.00000
    394       5.1645      0.00000
    395       5.4573      0.00000
    396       5.5303      0.00000
    397       5.6328      0.00000
    398       5.7293      0.00000
    399       5.7707      0.00000
    400       5.8299      0.00000
    401       5.9151      0.00000
    402       5.9199      0.00000
    403       5.9779      0.00000
    404       6.0150      0.00000
    405       6.0467      0.00000
    406       6.0842      0.00000
    407       6.2208      0.00000
    408       6.2878      0.00000
    409       6.4905      0.00000
    410       6.5231      0.00000
    411       6.5434      0.00000
    412       6.6106      0.00000
    413       6.6748      0.00000
    414       6.7139      0.00000
    415       6.7469      0.00000
    416       6.7857      0.00000
    417       6.8421      0.00000
    418       6.8720      0.00000
    419       6.8915      0.00000
    420       6.9135      0.00000
    421       6.9278      0.00000
    422       6.9858      0.00000
    423       7.0109      0.00000
    424       7.0308      0.00000
    425       7.0563      0.00000
    426       7.0991      0.00000
    427       7.1351      0.00000
    428       7.1457      0.00000
    429       7.1861      0.00000
    430       7.2036      0.00000
    431       7.2244      0.00000
    432       7.2481      0.00000
    433       7.3016      0.00000
    434       7.3112      0.00000
    435       7.3294      0.00000
    436       7.3605      0.00000
    437       7.3651      0.00000
    438       7.3948      0.00000
    439       7.4551      0.00000
    440       7.4688      0.00000
    441       7.4881      0.00000
    442       7.5031      0.00000
    443       7.5323      0.00000
    444       7.5874      0.00000
    445       7.6057      0.00000
    446       7.6162      0.00000
    447       7.6489      0.00000
    448       7.6534      0.00000
    449       7.7207      0.00000
    450       7.7465      0.00000
    451       7.7877      0.00000
    452       7.7912      0.00000
    453       7.8188      0.00000
    454       7.8452      0.00000
    455       7.8640      0.00000
    456       7.9239      0.00000
    457       7.9343      0.00000
    458       7.9578      0.00000
    459       7.9988      0.00000
    460       8.0195      0.00000
    461       8.0402      0.00000
    462       8.0643      0.00000
    463       8.0691      0.00000
    464       8.1053      0.00000
    465       8.1227      0.00000
    466       8.1775      0.00000
    467       8.2022      0.00000
    468       8.2288      0.00000
    469       8.2594      0.00000
    470       8.2956      0.00000
    471       8.3135      0.00000
    472       8.3479      0.00000
    473       8.3749      0.00000
    474       8.3930      0.00000
    475       8.4201      0.00000
    476       8.4400      0.00000
    477       8.4889      0.00000
    478       8.5121      0.00000
    479       8.5458      0.00000
    480       8.5914      0.00000
    481       8.6237      0.00000
    482       8.6404      0.00000
    483       8.6681      0.00000
    484       8.7095      0.00000
    485       8.7374      0.00000
    486       8.7502      0.00000
    487       8.7799      0.00000
    488       8.8421      0.00000
    489       8.8471      0.00000
    490       8.9225      0.00000
    491       8.9302      0.00000
    492       8.9929      0.00000
    493       9.0052      0.00000
    494       9.0245      0.00000
    495       9.0575      0.00000
    496       9.0980      0.00000
    497       9.1091      0.00000
    498       9.1275      0.00000
    499       9.1559      0.00000
    500       9.1760      0.00000
    501       9.2013      0.00000
    502       9.2711      0.00000
    503       9.2791      0.00000
    504       9.3245      0.00000
    505       9.3756      0.00000
    506       9.3820      0.00000
    507       9.4011      0.00000
    508       9.4660      0.00000
    509       9.4718      0.00000
    510       9.5295      0.00000
    511       9.5606      0.00000
    512       9.5961      0.00000
    513       9.6528      0.00000
    514       9.6716      0.00000
    515       9.6823      0.00000
    516       9.7399      0.00000
    517       9.7964      0.00000
    518       9.8221      0.00000
    519       9.8844      0.00000
    520       9.9013      0.00000
 Fermi energy:         1.7723732176

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -139.2543      1.00000
      2    -139.2420      1.00000
      3    -139.0130      1.00000
      4    -138.7969      1.00000
      5    -138.7336      1.00000
      6    -138.1946      1.00000
      7    -138.0835      1.00000
      8    -138.0015      1.00000
      9    -112.6938      1.00000
     10    -106.8904      1.00000
     11    -106.6669      1.00000
     12    -106.3428      1.00000
     13    -106.2843      1.00000
     14    -106.1461      1.00000
     15    -106.0124      1.00000
     16    -106.0116      1.00000
     17    -105.9516      1.00000
     18    -105.5545      1.00000
     19    -105.5498      1.00000
     20    -105.4454      1.00000
     21    -105.3265      1.00000
     22    -105.2957      1.00000
     23    -105.2946      1.00000
     24     -93.5071      1.00000
     25     -93.4888      1.00000
     26     -93.4773      1.00000
     27     -93.4706      1.00000
     28     -93.4288      1.00000
     29     -93.4167      1.00000
     30     -93.2568      1.00000
     31     -93.2410      1.00000
     32     -93.1932      1.00000
     33     -93.0505      1.00000
     34     -93.0167      1.00000
     35     -92.9851      1.00000
     36     -92.9721      1.00000
     37     -92.9597      1.00000
     38     -92.9010      1.00000
     39     -92.4666      1.00000
     40     -92.4004      1.00000
     41     -92.3557      1.00000
     42     -92.3529      1.00000
     43     -92.3073      1.00000
     44     -92.2723      1.00000
     45     -92.2366      1.00000
     46     -92.2118      1.00000
     47     -92.1626      1.00000
     48     -68.6369      1.00000
     49     -68.6242      1.00000
     50     -68.5728      1.00000
     51     -66.6319      1.00000
     52     -66.6192      1.00000
     53     -66.6069      1.00000
     54     -66.4131      1.00000
     55     -66.3937      1.00000
     56     -66.3800      1.00000
     57     -66.0994      1.00000
     58     -66.0762      1.00000
     59     -66.0446      1.00000
     60     -66.0363      1.00000
     61     -66.0081      1.00000
     62     -65.9870      1.00000
     63     -65.8986      1.00000
     64     -65.8749      1.00000
     65     -65.8527      1.00000
     66     -65.7806      1.00000
     67     -65.7739      1.00000
     68     -65.7459      1.00000
     69     -65.7344      1.00000
     70     -65.7160      1.00000
     71     -65.7100      1.00000
     72     -65.7021      1.00000
     73     -65.6818      1.00000
     74     -65.6439      1.00000
     75     -65.3301      1.00000
     76     -65.3182      1.00000
     77     -65.2954      1.00000
     78     -65.2933      1.00000
     79     -65.2283      1.00000
     80     -65.2221      1.00000
     81     -65.2202      1.00000
     82     -65.1800      1.00000
     83     -65.1122      1.00000
     84     -65.0852      1.00000
     85     -65.0797      1.00000
     86     -65.0780      1.00000
     87     -65.0742      1.00000
     88     -65.0381      1.00000
     89     -65.0255      1.00000
     90     -65.0018      1.00000
     91     -64.9613      1.00000
     92     -64.9525      1.00000
     93     -25.4975      1.00000
     94     -25.3709      1.00000
     95     -25.2743      1.00000
     96     -24.5944      1.00000
     97     -24.5866      1.00000
     98     -24.5509      1.00000
     99     -24.4102      1.00000
    100     -24.3597      1.00000
    101     -24.3330      1.00000
    102     -24.2020      1.00000
    103     -24.1662      1.00000
    104     -24.1312      1.00000
    105     -23.8288      1.00000
    106     -23.6862      1.00000
    107     -23.2711      1.00000
    108     -22.9333      1.00000
    109     -22.8893      1.00000
    110     -22.8383      1.00000
    111     -22.6934      1.00000
    112     -22.6848      1.00000
    113     -22.5826      1.00000
    114     -22.4921      1.00000
    115     -22.4607      1.00000
    116     -22.4398      1.00000
    117     -22.3776      1.00000
    118     -22.3340      1.00000
    119     -22.2620      1.00000
    120     -22.2570      1.00000
    121     -22.1956      1.00000
    122     -22.1498      1.00000
    123     -22.1410      1.00000
    124     -22.0821      1.00000
    125     -22.0620      1.00000
    126     -22.0444      1.00000
    127     -22.0184      1.00000
    128     -21.9878      1.00000
    129     -21.9505      1.00000
    130     -21.9295      1.00000
    131     -21.9187      1.00000
    132     -21.8568      1.00000
    133     -21.8342      1.00000
    134     -21.8202      1.00000
    135     -21.7972      1.00000
    136     -21.7179      1.00000
    137     -21.7147      1.00000
    138     -21.6850      1.00000
    139     -21.6131      1.00000
    140     -21.5935      1.00000
    141     -21.5246      1.00000
    142     -21.5212      1.00000
    143     -21.4441      1.00000
    144     -21.4361      1.00000
    145     -21.3678      1.00000
    146     -21.3259      1.00000
    147     -21.2438      1.00000
    148     -21.2263      1.00000
    149     -21.1431      1.00000
    150     -20.9999      1.00000
    151     -20.7194      1.00000
    152     -20.6698      1.00000
    153     -20.5635      1.00000
    154     -20.5031      1.00000
    155     -20.4883      1.00000
    156     -20.4284      1.00000
    157     -20.2130      1.00000
    158     -20.2000      1.00000
    159     -20.1179      1.00000
    160     -19.8674      1.00000
    161     -19.8121      1.00000
    162     -18.5886      1.00000
    163     -18.5533      1.00000
    164     -18.4605      1.00000
    165     -13.8856      1.00000
    166     -13.5486      1.00000
    167     -13.4144      1.00000
    168     -12.6664      1.00000
    169     -12.5172      1.00000
    170     -12.4053      1.00000
    171     -12.2510      1.00000
    172     -11.7340      1.00000
    173     -11.6309      1.00000
    174     -11.5595      1.00000
    175     -11.4668      1.00000
    176     -11.3383      1.00000
    177     -11.2195      1.00000
    178     -10.9214      1.00000
    179     -10.8326      1.00000
    180     -10.6027      1.00000
    181     -10.5014      1.00000
    182     -10.4193      1.00000
    183     -10.2155      1.00000
    184     -10.0935      1.00000
    185     -10.0378      1.00000
    186     -10.0179      1.00000
    187      -9.9476      1.00000
    188      -9.8726      1.00000
    189      -9.8228      1.00000
    190      -9.7319      1.00000
    191      -9.6934      1.00000
    192      -9.6430      1.00000
    193      -9.5666      1.00000
    194      -9.5117      1.00000
    195      -9.4550      1.00000
    196      -9.4120      1.00000
    197      -9.2868      1.00000
    198      -9.2635      1.00000
    199      -9.1672      1.00000
    200      -9.1524      1.00000
    201      -9.0575      1.00000
    202      -9.0250      1.00000
    203      -8.9849      1.00000
    204      -8.9597      1.00000
    205      -8.8367      1.00000
    206      -8.7855      1.00000
    207      -8.7051      1.00000
    208      -8.6625      1.00000
    209      -8.6198      1.00000
    210      -8.6023      1.00000
    211      -8.5915      1.00000
    212      -8.5466      1.00000
    213      -8.5245      1.00000
    214      -8.4974      1.00000
    215      -8.4220      1.00000
    216      -8.3150      1.00000
    217      -8.2412      1.00000
    218      -8.1812      1.00000
    219      -8.0167      1.00000
    220      -7.7888      1.00000
    221      -7.7438      1.00000
    222      -7.7121      1.00000
    223      -7.5719      1.00000
    224      -7.4832      1.00000
    225      -7.3940      1.00000
    226      -7.3012      1.00000
    227      -7.2565      1.00000
    228      -7.1859      1.00000
    229      -7.1531      1.00000
    230      -7.0298      1.00000
    231      -6.9180      1.00000
    232      -6.8717      1.00000
    233      -6.8585      1.00000
    234      -6.7536      1.00000
    235      -6.7466      1.00000
    236      -6.6629      1.00000
    237      -6.5688      1.00000
    238      -6.5669      1.00000
    239      -6.5417      1.00000
    240      -6.5264      1.00000
    241      -6.5019      1.00000
    242      -6.4412      1.00000
    243      -6.4134      1.00000
    244      -6.3928      1.00000
    245      -6.3791      1.00000
    246      -6.3552      1.00000
    247      -6.3368      1.00000
    248      -6.2968      1.00000
    249      -6.2735      1.00000
    250      -6.2535      1.00000
    251      -6.2494      1.00000
    252      -6.2110      1.00000
    253      -6.1913      1.00000
    254      -6.1480      1.00000
    255      -6.1352      1.00000
    256      -6.1007      1.00000
    257      -6.0646      1.00000
    258      -6.0095      1.00000
    259      -5.9886      1.00000
    260      -5.9570      1.00000
    261      -5.9458      1.00000
    262      -5.8899      1.00000
    263      -5.8143      1.00000
    264      -5.7403      1.00000
    265      -5.7256      1.00000
    266      -5.7133      1.00000
    267      -5.6804      1.00000
    268      -5.6779      1.00000
    269      -5.6574      1.00000
    270      -5.6036      1.00000
    271      -5.5343      1.00000
    272      -5.5091      1.00000
    273      -5.4726      1.00000
    274      -5.4438      1.00000
    275      -5.3345      1.00000
    276      -5.2918      1.00000
    277      -5.2600      1.00000
    278      -5.2282      1.00000
    279      -5.1863      1.00000
    280      -5.1605      1.00000
    281      -5.1429      1.00000
    282      -5.1250      1.00000
    283      -5.0777      1.00000
    284      -5.0685      1.00000
    285      -5.0497      1.00000
    286      -5.0224      1.00000
    287      -5.0049      1.00000
    288      -4.9539      1.00000
    289      -4.9425      1.00000
    290      -4.9335      1.00000
    291      -4.8852      1.00000
    292      -4.8776      1.00000
    293      -4.8529      1.00000
    294      -4.8211      1.00000
    295      -4.8014      1.00000
    296      -4.7799      1.00000
    297      -4.7589      1.00000
    298      -4.7210      1.00000
    299      -4.6995      1.00000
    300      -4.6537      1.00000
    301      -4.6228      1.00000
    302      -4.6094      1.00000
    303      -4.5689      1.00000
    304      -4.5524      1.00000
    305      -4.5268      1.00000
    306      -4.5197      1.00000
    307      -4.4749      1.00000
    308      -4.4645      1.00000
    309      -4.4455      1.00000
    310      -4.4321      1.00000
    311      -4.4117      1.00000
    312      -4.3948      1.00000
    313      -4.3642      1.00000
    314      -4.3286      1.00000
    315      -4.3107      1.00000
    316      -4.2450      1.00000
    317      -4.2300      1.00000
    318      -4.2278      1.00000
    319      -4.1632      1.00000
    320      -4.1359      1.00000
    321      -4.1212      1.00000
    322      -4.0783      1.00000
    323      -4.0671      1.00000
    324      -4.0603      1.00000
    325      -4.0281      1.00000
    326      -3.9931      1.00000
    327      -3.9770      1.00000
    328      -3.9590      1.00000
    329      -3.9481      1.00000
    330      -3.9204      1.00000
    331      -3.9113      1.00000
    332      -3.8949      1.00000
    333      -3.8699      1.00000
    334      -3.8531      1.00000
    335      -3.8261      1.00000
    336      -3.8028      1.00000
    337      -3.7734      1.00000
    338      -3.7372      1.00000
    339      -3.7254      1.00000
    340      -3.6551      1.00000
    341      -3.6424      1.00000
    342      -3.6332      1.00000
    343      -3.6132      1.00000
    344      -3.6032      1.00000
    345      -3.5715      1.00000
    346      -3.5406      1.00000
    347      -3.5100      1.00000
    348      -3.4926      1.00000
    349      -3.4577      1.00000
    350      -3.4381      1.00000
    351      -3.4111      1.00000
    352      -3.3896      1.00000
    353      -3.3276      1.00000
    354      -3.2957      1.00000
    355      -3.2877      1.00000
    356      -3.2516      1.00000
    357      -3.2250      1.00000
    358      -3.2115      1.00000
    359      -3.1477      1.00000
    360      -3.1351      1.00000
    361      -3.1170      1.00000
    362      -3.0868      1.00000
    363      -3.0419      1.00000
    364      -3.0326      1.00000
    365      -3.0164      1.00000
    366      -2.9751      1.00000
    367      -2.9550      1.00000
    368      -2.9387      1.00000
    369      -2.8787      1.00000
    370      -2.8250      1.00000
    371      -2.8029      1.00000
    372      -2.7333      1.00000
    373      -2.5477      1.00000
    374      -2.4712      1.00000
    375      -2.2950      1.00000
    376      -2.2288      1.00000
    377      -2.1481      1.00000
    378      -2.0652      1.00000
    379      -2.0300      1.00000
    380      -1.9534      1.00000
    381       0.6516      1.00000
    382       0.6734      1.00000
    383       0.6979      1.00000
    384       0.7229      1.00000
    385       0.7410      1.00000
    386       1.5229      1.00000
    387       3.6247      0.00000
    388       4.3388      0.00000
    389       4.4500      0.00000
    390       4.7466      0.00000
    391       4.9159      0.00000
    392       5.0113      0.00000
    393       5.0414      0.00000
    394       5.0912      0.00000
    395       5.4179      0.00000
    396       5.4677      0.00000
    397       5.4775      0.00000
    398       5.5589      0.00000
    399       5.7469      0.00000
    400       5.7718      0.00000
    401       5.8974      0.00000
    402       5.9097      0.00000
    403       5.9639      0.00000
    404       6.0110      0.00000
    405       6.0411      0.00000
    406       6.0740      0.00000
    407       6.2096      0.00000
    408       6.2406      0.00000
    409       6.4129      0.00000
    410       6.4331      0.00000
    411       6.4998      0.00000
    412       6.5717      0.00000
    413       6.6054      0.00000
    414       6.6682      0.00000
    415       6.7249      0.00000
    416       6.7789      0.00000
    417       6.8188      0.00000
    418       6.8606      0.00000
    419       6.8654      0.00000
    420       6.8992      0.00000
    421       6.9126      0.00000
    422       6.9730      0.00000
    423       6.9895      0.00000
    424       7.0182      0.00000
    425       7.0415      0.00000
    426       7.0833      0.00000
    427       7.1217      0.00000
    428       7.1353      0.00000
    429       7.1666      0.00000
    430       7.1898      0.00000
    431       7.2067      0.00000
    432       7.2325      0.00000
    433       7.2769      0.00000
    434       7.2940      0.00000
    435       7.3216      0.00000
    436       7.3434      0.00000
    437       7.3580      0.00000
    438       7.3835      0.00000
    439       7.4387      0.00000
    440       7.4638      0.00000
    441       7.4671      0.00000
    442       7.4956      0.00000
    443       7.5164      0.00000
    444       7.5564      0.00000
    445       7.5909      0.00000
    446       7.6101      0.00000
    447       7.6325      0.00000
    448       7.6440      0.00000
    449       7.7086      0.00000
    450       7.7268      0.00000
    451       7.7748      0.00000
    452       7.7776      0.00000
    453       7.8119      0.00000
    454       7.8325      0.00000
    455       7.8597      0.00000
    456       7.8915      0.00000
    457       7.9258      0.00000
    458       7.9422      0.00000
    459       7.9879      0.00000
    460       7.9897      0.00000
    461       8.0276      0.00000
    462       8.0383      0.00000
    463       8.0540      0.00000
    464       8.0891      0.00000
    465       8.0962      0.00000
    466       8.1671      0.00000
    467       8.1961      0.00000
    468       8.2175      0.00000
    469       8.2451      0.00000
    470       8.2790      0.00000
    471       8.2959      0.00000
    472       8.3253      0.00000
    473       8.3470      0.00000
    474       8.3817      0.00000
    475       8.4006      0.00000
    476       8.4342      0.00000
    477       8.4776      0.00000
    478       8.5029      0.00000
    479       8.5283      0.00000
    480       8.5850      0.00000
    481       8.6038      0.00000
    482       8.6326      0.00000
    483       8.6512      0.00000
    484       8.6841      0.00000
    485       8.7276      0.00000
    486       8.7397      0.00000
    487       8.7669      0.00000
    488       8.8326      0.00000
    489       8.8372      0.00000
    490       8.9071      0.00000
    491       8.9182      0.00000
    492       8.9740      0.00000
    493       8.9932      0.00000
    494       9.0106      0.00000
    495       9.0432      0.00000
    496       9.0808      0.00000
    497       9.0932      0.00000
    498       9.1188      0.00000
    499       9.1464      0.00000
    500       9.1694      0.00000
    501       9.1948      0.00000
    502       9.2601      0.00000
    503       9.2750      0.00000
    504       9.3090      0.00000
    505       9.3633      0.00000
    506       9.3737      0.00000
    507       9.3858      0.00000
    508       9.4608      0.00000
    509       9.4669      0.00000
    510       9.5223      0.00000
    511       9.5474      0.00000
    512       9.5895      0.00000
    513       9.6473      0.00000
    514       9.6659      0.00000
    515       9.6698      0.00000
    516       9.7198      0.00000
    517       9.7932      0.00000
    518       9.8064      0.00000
    519       9.8787      0.00000
    520       9.8960      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
-79.969  15.779 -16.165  -0.005   0.018   0.026  -0.004   0.016
 15.779   3.760  -6.489   0.000  -0.003  -0.003   0.000  -0.003
-16.165  -6.489  15.916   0.004   0.017  -0.020   0.002   0.012
 -0.005   0.000   0.004 -72.342   0.003   0.007 -63.097   0.005
  0.018  -0.003   0.017   0.003 -72.332   0.010   0.005 -63.082
  0.026  -0.003  -0.020   0.007   0.010 -72.339   0.004   0.001
 -0.004   0.000   0.002 -63.097   0.005   0.004 -55.081   0.006
  0.016  -0.003   0.012   0.005 -63.082   0.001   0.006 -55.064
  0.021  -0.002  -0.013   0.004   0.001 -63.083   0.001  -0.005
  0.001   0.002  -0.007   9.144  -0.018   0.028   5.509  -0.020
  0.014   0.001  -0.007  -0.018   9.089   0.082  -0.020   5.448
  0.005  -0.006   0.029   0.028   0.082   9.034   0.030   0.089
  0.006  -0.014   0.016   0.038  -0.003  -0.002   0.036  -0.003
  0.005   0.010  -0.012   0.003  -0.003  -0.003   0.002  -0.002
  0.005   0.000  -0.002   0.006   0.004  -0.023   0.005   0.002
  0.006  -0.042   0.048  -0.003   0.027   0.016  -0.003   0.026
  0.005   0.029  -0.034   0.011   0.007   0.029   0.010   0.006
 -0.026   0.007   0.029  -0.023   0.002   0.002  -0.019   0.001
  0.011  -0.004  -0.019  -0.005   0.002   0.002  -0.005   0.002
 -0.004  -0.000   0.002  -0.003  -0.006   0.014  -0.002  -0.006
 -0.067   0.020   0.084   0.002  -0.018  -0.012   0.001  -0.016
  0.040  -0.013  -0.057  -0.004  -0.003  -0.020  -0.004  -0.002
  0.043   0.017  -0.009  -0.012  -0.001   0.003  -0.015  -0.001
 -0.027  -0.013   0.007   0.015   0.003  -0.001   0.014   0.003
  0.002  -0.000   0.000  -0.003   0.016   0.006  -0.003   0.016
  0.124   0.053  -0.029  -0.001  -0.014   0.019  -0.001  -0.016
 -0.083  -0.038   0.020  -0.004   0.002  -0.012  -0.005   0.002
  0.002   0.001  -0.002   0.016   0.004  -0.012   0.012   0.003
 -0.001  -0.001  -0.001  -0.017  -0.010   0.012  -0.013  -0.007
  0.001   0.000  -0.002   0.005   0.007  -0.000   0.004   0.006
 -0.002  -0.001  -0.000  -0.005  -0.004   0.020  -0.004  -0.003
 -0.002  -0.001  -0.000  -0.000  -0.025   0.003  -0.000  -0.019
  0.003   0.002   0.001  -0.001   0.023  -0.030  -0.001   0.017
 -0.002  -0.001   0.001   0.004  -0.006   0.023   0.003  -0.004
 -0.005  -0.002  -0.002  -0.020  -0.012   0.020  -0.026  -0.012
  0.003  -0.001   0.001   0.017   0.018  -0.026   0.024   0.020
 -0.003  -0.001  -0.001  -0.009  -0.013   0.004  -0.010  -0.014
  0.004  -0.000   0.002   0.010   0.010  -0.033   0.011   0.010
  0.004   0.000   0.001   0.004   0.034  -0.016   0.003   0.042
 -0.006   0.000  -0.003  -0.004  -0.044   0.055  -0.002  -0.048
  0.004   0.001   0.001   0.002   0.016  -0.042  -0.002   0.015
 pseudopotential strength for first ion, spin component:           2
-80.008  15.801 -16.152  -0.007   0.009   0.039  -0.006   0.008
 15.801   3.735  -6.568   0.002   0.002  -0.011   0.002   0.003
-16.152  -6.568  15.473  -0.003  -0.004   0.017  -0.002  -0.000
 -0.007   0.002  -0.003 -72.418   0.015  -0.003 -63.151   0.013
  0.009   0.002  -0.004   0.015 -72.363  -0.017   0.013 -63.105
  0.039  -0.011   0.017  -0.003  -0.017 -72.352  -0.002  -0.014
 -0.006   0.002  -0.002 -63.151   0.013  -0.002 -55.124   0.011
  0.008   0.003  -0.000   0.013 -63.105  -0.014   0.011 -55.085
  0.035  -0.011   0.007  -0.002  -0.014 -63.095  -0.002  -0.012
 -0.007  -0.001   0.004   9.093   0.007  -0.002   5.447   0.005
 -0.012  -0.009   0.029   0.007   9.124  -0.009   0.005   5.471
  0.049   0.009  -0.045  -0.002  -0.009   9.126  -0.000  -0.003
 -0.004   0.001  -0.013   0.039  -0.001  -0.006   0.034  -0.001
  0.017  -0.003   0.011   0.003  -0.005  -0.001   0.003  -0.004
  0.014  -0.004   0.004   0.005   0.004  -0.022   0.004   0.003
 -0.021   0.003  -0.038  -0.001   0.037   0.005  -0.001   0.030
  0.037  -0.006   0.031   0.007   0.001   0.036   0.007   0.002
 -0.003  -0.003   0.020  -0.030  -0.002   0.009  -0.029  -0.001
 -0.011   0.004  -0.013  -0.001   0.007  -0.002   0.001   0.006
 -0.014   0.002   0.003  -0.002  -0.003   0.016  -0.002  -0.001
  0.001  -0.011   0.054  -0.002  -0.038   0.011  -0.001  -0.035
 -0.021   0.011  -0.040  -0.001   0.006  -0.037  -0.002   0.004
  0.005   0.009  -0.005   0.024   0.005  -0.012   0.020   0.005
  0.007  -0.006   0.005  -0.005  -0.009   0.005  -0.005  -0.008
  0.014   0.001   0.001  -0.000  -0.003  -0.012  -0.001  -0.003
  0.010   0.026  -0.015   0.005   0.042  -0.027   0.005   0.038
  0.010  -0.019   0.014  -0.004  -0.011   0.039  -0.005  -0.011
  0.003   0.000  -0.010   0.005  -0.001   0.001   0.003  -0.001
 -0.003  -0.000   0.008  -0.003   0.001  -0.000  -0.002   0.001
  0.002   0.000  -0.004   0.001   0.001   0.001   0.001   0.000
 -0.003  -0.000   0.011  -0.001   0.001   0.001  -0.001   0.002
 -0.003  -0.000   0.009   0.001  -0.002  -0.003   0.001  -0.001
  0.006   0.000  -0.018  -0.002   0.001   0.001  -0.002  -0.000
 -0.003  -0.000   0.010   0.002   0.002   0.001   0.001   0.001
 -0.005  -0.005   0.001  -0.021   0.007  -0.007  -0.020   0.006
  0.004   0.004  -0.000   0.013  -0.006   0.004   0.013  -0.005
 -0.003  -0.002   0.001  -0.009  -0.005  -0.004  -0.008  -0.005
  0.005   0.005  -0.000   0.004  -0.014   0.002   0.004  -0.011
  0.004   0.005  -0.001  -0.004   0.008   0.011  -0.004   0.009
 -0.008  -0.009   0.000   0.014  -0.000  -0.010   0.012  -0.002
  0.005   0.005  -0.000  -0.007  -0.010  -0.006  -0.007  -0.008
 total augmentation occupancy for first ion, spin component:           1
  2.002   0.007   0.005  -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
  0.007   1.068  -0.001   0.010   0.053  -0.136  -0.011  -0.057   0.145   0.001   0.002  -0.005   0.063  -0.050   0.001   0.195
  0.005  -0.001   0.000  -0.000  -0.001   0.002   0.000   0.001  -0.001  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.010  -0.000   2.011   0.046  -0.078  -0.031  -0.049   0.083   0.002   0.001  -0.002   0.040  -0.004   0.021  -0.023
 -0.000   0.053  -0.001   0.046   2.139  -0.207  -0.049  -0.167   0.220   0.001   0.005  -0.005  -0.022   0.018  -0.009  -0.042
  0.000  -0.136   0.002  -0.078  -0.207   2.328   0.083   0.220  -0.370  -0.002  -0.005   0.010   0.035  -0.020  -0.023   0.099
  0.000  -0.011   0.000  -0.031  -0.049   0.083   0.058   0.052  -0.089  -0.001  -0.001   0.002  -0.044   0.004  -0.023   0.025
  0.000  -0.057   0.001  -0.049  -0.167   0.220   0.052   0.202  -0.234  -0.001  -0.005   0.006   0.024  -0.019   0.010   0.045
 -0.001   0.145  -0.001   0.083   0.220  -0.370  -0.089  -0.234   0.419   0.002   0.006  -0.011  -0.038   0.021   0.025  -0.108
 -0.000   0.001  -0.000   0.002   0.001  -0.002  -0.001  -0.001   0.002   0.000   0.000  -0.000   0.002  -0.000   0.001  -0.001
 -0.000   0.002  -0.000   0.001   0.005  -0.005  -0.001  -0.005   0.006   0.000   0.000  -0.000  -0.001   0.001  -0.001  -0.001
  0.000  -0.005   0.000  -0.002  -0.005   0.010   0.002   0.006  -0.011  -0.000  -0.000   0.000   0.001  -0.001  -0.001   0.003
  0.000   0.063  -0.000   0.040  -0.022   0.035  -0.044   0.024  -0.038   0.002  -0.001   0.001   1.994   0.004  -0.002  -0.016
 -0.000  -0.050   0.000  -0.004   0.018  -0.020   0.004  -0.019   0.021  -0.000   0.001  -0.001   0.004   2.001   0.004   0.010
  0.000   0.001   0.000   0.021  -0.009  -0.023  -0.023   0.010   0.025   0.001  -0.001  -0.001  -0.002   0.004   2.003  -0.001
  0.000   0.195  -0.000  -0.023  -0.042   0.099   0.025   0.045  -0.108  -0.001  -0.001   0.003  -0.016   0.010  -0.001   1.960
 -0.000  -0.141   0.000   0.047   0.042  -0.036  -0.051  -0.046   0.039   0.002   0.001  -0.001   0.008  -0.010  -0.004   0.033
  0.000  -0.004  -0.000   0.005   0.005  -0.010  -0.006  -0.006   0.011   0.000   0.000  -0.000  -0.007   0.001   0.001   0.000
 -0.000   0.001   0.000  -0.002  -0.005   0.005   0.003   0.005  -0.006  -0.000  -0.000   0.000   0.001  -0.008  -0.002   0.000
  0.000  -0.002  -0.000   0.000  -0.001  -0.002  -0.000   0.001   0.003   0.000  -0.000  -0.000   0.001  -0.002  -0.009   0.001
  0.001  -0.009  -0.000   0.005   0.019  -0.025  -0.006  -0.021   0.027   0.000   0.001  -0.001   0.000   0.000   0.001  -0.009
 -0.000   0.005   0.000  -0.004  -0.011   0.019   0.004   0.011  -0.021  -0.000  -0.000   0.001   0.001   0.001   0.002   0.000
  0.000  -0.000  -0.000   0.001   0.001  -0.001  -0.001  -0.001   0.001   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000  -0.001  -0.001   0.001   0.000   0.001  -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  -0.001  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.001   0.000
  0.000  -0.001  -0.000   0.001   0.003  -0.004  -0.001  -0.003   0.004   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.001
 -0.000   0.001   0.000  -0.000  -0.001   0.003   0.000   0.002  -0.003  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000
 -0.001  -0.001   0.000  -0.004  -0.003   0.007   0.002   0.003  -0.005  -0.000  -0.000   0.000  -0.005  -0.001   0.001   0.000
  0.001  -0.000  -0.000   0.005   0.005  -0.006  -0.002  -0.004   0.005   0.000   0.000  -0.000   0.000  -0.004   0.000  -0.000
 -0.000  -0.001   0.000  -0.001  -0.002   0.000   0.000   0.001  -0.001  -0.000  -0.000   0.000   0.003   0.002   0.001   0.000
  0.001  -0.000  -0.000   0.002   0.004  -0.010  -0.001  -0.004   0.007   0.000   0.000  -0.000  -0.001  -0.001   0.000   0.003
  0.001   0.000  -0.000   0.001   0.009  -0.004  -0.001  -0.005   0.004   0.000   0.000  -0.000  -0.001   0.001  -0.004   0.000
 -0.001   0.000   0.000  -0.002  -0.010   0.015   0.002   0.008  -0.011  -0.000  -0.000   0.000  -0.000  -0.001   0.000  -0.003
  0.001   0.000  -0.000  -0.001   0.003  -0.008  -0.000  -0.003   0.006   0.000   0.000  -0.000  -0.002  -0.001  -0.002  -0.001
 -0.000   0.000   0.000  -0.001  -0.000   0.001   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   0.001   0.001  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.001   0.000  -0.000
 -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -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   0.002  -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  -0.001   0.002   0.000   0.000  -0.001  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.001
  0.000  -0.000  -0.000  -0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -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   0.001
 -0.000  -0.771   0.001  -0.056  -0.159   0.315   0.061   0.173  -0.344  -0.002  -0.005   0.010   0.062  -0.050  -0.010   0.191
  0.000   0.001  -0.000   0.000   0.000  -0.001  -0.000  -0.000   0.001   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.001
 -0.000  -0.056   0.000  -0.009  -0.011   0.021   0.007   0.014  -0.025  -0.000  -0.000   0.001   0.051  -0.026   0.002   0.009
 -0.000  -0.159   0.000  -0.011  -0.038   0.060   0.014   0.044  -0.071  -0.000  -0.001   0.001   0.010  -0.017  -0.022   0.082
  0.000   0.315  -0.001   0.021   0.060  -0.117  -0.025  -0.071   0.134   0.001   0.001  -0.003  -0.025   0.011  -0.020  -0.070
  0.000   0.061  -0.000   0.007   0.014  -0.025  -0.006  -0.017   0.029   0.000   0.000  -0.001  -0.055   0.028  -0.002  -0.010
  0.000   0.173  -0.000   0.014   0.044  -0.071  -0.017  -0.050   0.083   0.000   0.001  -0.002  -0.011   0.019   0.024  -0.089
 -0.000  -0.344   0.001  -0.025  -0.071   0.134   0.029   0.083  -0.153  -0.001  -0.002   0.004   0.028  -0.012   0.022   0.076
 -0.000  -0.002   0.000  -0.000  -0.000   0.001   0.000   0.000  -0.001  -0.000  -0.000   0.000   0.002  -0.001   0.000   0.000
 -0.000  -0.005   0.000  -0.000  -0.001   0.001   0.000   0.001  -0.002  -0.000  -0.000   0.000   0.000  -0.001  -0.001   0.003
  0.000   0.010  -0.000   0.001   0.001  -0.003  -0.001  -0.002   0.004   0.000   0.000  -0.000  -0.001   0.000  -0.001  -0.003
  0.000   0.062  -0.000   0.051   0.010  -0.025  -0.055  -0.011   0.028   0.002   0.000  -0.001   0.002   0.003   0.001  -0.012
 -0.000  -0.050   0.000  -0.026  -0.017   0.011   0.028   0.019  -0.012  -0.001  -0.001   0.000   0.003   0.002  -0.001   0.010
 -0.000  -0.010   0.000   0.002  -0.022  -0.020  -0.002   0.024   0.022   0.000  -0.001  -0.001   0.001  -0.001   0.005   0.002
  0.001   0.191  -0.001   0.009   0.082  -0.070  -0.010  -0.089   0.076   0.000   0.003  -0.003  -0.012   0.010   0.002  -0.033
 -0.000  -0.141   0.001  -0.003  -0.023   0.076   0.003   0.025  -0.083  -0.000  -0.001   0.003   0.009  -0.008  -0.001   0.029
  0.000  -0.004   0.000  -0.001  -0.001   0.001   0.001   0.001  -0.001  -0.000  -0.000   0.000  -0.008   0.002  -0.001   0.001
 -0.000   0.003  -0.000   0.001   0.001  -0.001  -0.000  -0.001   0.001   0.000   0.000  -0.000   0.002  -0.007  -0.000  -0.001
 -0.000   0.002  -0.000   0.000   0.001  -0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.001  -0.000  -0.009   0.001
  0.001  -0.012   0.000  -0.001  -0.003   0.004   0.001   0.003  -0.004  -0.000  -0.000   0.000   0.001  -0.000   0.001  -0.006
 -0.001   0.008  -0.000   0.000   0.002  -0.004  -0.000  -0.002   0.003   0.000   0.000  -0.000  -0.001   0.002   0.002  -0.001
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.001   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  -0.001  -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
 -0.001  -0.001   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   0.001
  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  -0.001  -0.001
  0.000   0.002  -0.000  -0.003   0.001   0.000  -0.000  -0.001   0.001  -0.000   0.000  -0.000  -0.005   0.000  -0.000  -0.001
 -0.000  -0.002   0.000   0.003   0.000   0.000   0.000   0.001  -0.001  -0.000  -0.000   0.000   0.002  -0.004  -0.000   0.002
  0.000   0.001  -0.000  -0.001  -0.001  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.001   0.002   0.001  -0.000
 -0.001  -0.003   0.000   0.000  -0.001  -0.001   0.000   0.001  -0.002  -0.000  -0.000   0.000   0.000  -0.001   0.002   0.004
 -0.000  -0.002   0.000  -0.001   0.003   0.002   0.000   0.001  -0.001  -0.000  -0.000   0.000   0.000  -0.000  -0.004   0.003
  0.001   0.004  -0.000   0.001  -0.001   0.001  -0.001  -0.001   0.003   0.000   0.000  -0.000  -0.001  -0.000   0.000  -0.005
 -0.000  -0.002   0.000  -0.002  -0.001  -0.002   0.000   0.001  -0.001  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.001
  0.000   0.000  -0.000  -0.001   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.001   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   0.001   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  -0.001
 -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


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    FORLOC:  cpu time      0.0069: real time      0.0069
    FORNL :  cpu time      0.2491: real time      0.2497
    STRESS:  cpu time      2.5355: real time      2.5423
    FORCOR:  cpu time      0.3874: real time      0.3885
    OFIELD:  cpu time      0.0002: real time      0.0001

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  1031.01305  1031.01305  1031.01305
  Ewald    -836.46600   -51.05610 -7442.17012 -1106.01572 -1709.51512 -3165.24725
  Hartree 22055.61931 22869.74140 16532.86154 -1026.66135 -1611.11347 -2925.58818
  E(xc)   -4579.23327 -4579.77214 -4579.53356     0.52268     0.06721     0.25583
  Local  -36647.25663-38240.62429-24507.07042  2121.06976  3321.19044  6086.84005
  n-local   430.51339   435.30418   420.58286    -3.95093    -0.55157    -2.46328
  augment  3756.85543  3755.71717  3755.12760     2.71016    -0.15002     1.22585
  Kinetic 14788.83836 14779.26577 14789.05992    12.27712     0.05717     4.93346
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.11636    -0.41097    -0.12914    -0.04826    -0.01535    -0.04353
  in kB      -0.08397    -0.29657    -0.09319    -0.03483    -0.01108    -0.03141
  external pressure =       -0.16 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2220.18
      direct lattice vectors                 reciprocal lattice vectors
    13.885270476  0.035973602  0.095807754     0.071916552  0.041408904 -0.000734888
    -6.912753727 12.005530451 -0.007556529    -0.000213231  0.083171962 -0.000325925
     0.105738181  0.052387687 13.299499051    -0.000518198 -0.000251047  0.075195911

  length of vectors
    13.885647605 13.853482688 13.300022558     0.082989324  0.083172874  0.075198115


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.107E+04 0.250E+03 -.225E+03   0.107E+04 -.251E+03 0.223E+03   -.721E+01 0.101E+01 0.227E+01
   -.401E+01 -.121E+03 -.342E+03   0.146E+02 0.122E+03 0.342E+03   -.105E+02 -.830E+00 0.825E+00
   -.122E+03 -.316E+03 -.173E+03   0.127E+03 0.324E+03 0.175E+03   -.467E+01 -.777E+01 -.231E+01
   0.841E+01 -.149E+03 -.374E+03   -.156E+02 0.143E+03 0.374E+03   0.712E+01 0.610E+01 -.899E+00
   -.331E+03 0.135E+02 -.257E+03   0.320E+03 -.136E+02 0.255E+03   0.111E+02 0.739E-01 0.284E+01
   0.242E+03 0.795E+01 0.310E+03   -.252E+03 -.739E+01 -.312E+03   0.948E+01 -.509E+00 0.228E+01
   0.209E+03 -.968E+02 0.322E+03   -.218E+03 0.974E+02 -.322E+03   0.855E+01 -.550E+00 0.783E+00
   0.281E+03 0.163E+03 0.410E+03   -.275E+03 -.153E+03 -.406E+03   -.566E+01 -.969E+01 -.328E+01
   0.464E+02 0.250E+03 0.303E+03   -.425E+02 -.241E+03 -.302E+03   -.402E+01 -.984E+01 -.102E+01
   -.117E+03 -.195E+03 -.187E+03   0.112E+03 0.204E+03 0.189E+03   0.565E+01 -.885E+01 -.184E+01
   0.309E+03 0.536E+02 -.241E+03   -.306E+03 -.543E+02 0.244E+03   -.321E+01 0.675E+00 -.319E+01
   -.105E+03 -.345E+03 0.227E+03   0.109E+03 0.341E+03 -.232E+03   -.391E+01 0.378E+01 0.454E+01
   0.244E+03 0.136E+02 -.110E+03   -.243E+03 -.194E+02 0.112E+03   -.113E+01 0.576E+01 -.233E+01
   0.782E+02 -.180E+03 0.167E+03   -.899E+02 0.181E+03 -.170E+03   0.118E+02 -.944E+00 0.391E+01
   -.160E+03 -.243E+03 0.242E+03   0.170E+03 0.239E+03 -.248E+03   -.952E+01 0.416E+01 0.632E+01
   0.173E+03 -.108E+03 0.264E+03   -.182E+03 0.113E+03 -.269E+03   0.973E+01 -.458E+01 0.516E+01
   0.173E+03 -.392E+02 0.276E+03   -.173E+03 0.438E+02 -.278E+03   -.111E+00 -.457E+01 0.184E+01
   0.176E+03 -.733E+02 -.132E+03   -.180E+03 0.681E+02 0.136E+03   0.411E+01 0.516E+01 -.393E+01
   -.125E+03 0.223E+03 -.203E+03   0.124E+03 -.220E+03 0.202E+03   0.699E+00 -.362E+01 0.413E+00
   -.149E+02 -.193E+03 -.278E+03   0.168E+02 0.203E+03 0.284E+03   -.194E+01 -.100E+02 -.551E+01
   0.107E+03 0.196E+03 0.149E+03   -.106E+03 -.197E+03 -.149E+03   -.124E+01 0.635E+00 0.224E+00
   -.407E+02 0.922E+02 -.375E+02   0.389E+02 -.906E+02 0.370E+02   0.182E+01 -.162E+01 0.470E+00
   -.215E+02 -.224E+03 -.207E+03   0.216E+02 0.235E+03 0.213E+03   -.557E-01 -.108E+02 -.543E+01
   0.165E+02 0.123E+03 0.105E+03   -.174E+02 -.116E+03 -.102E+03   0.874E+00 -.664E+01 -.333E+01
   -.101E+03 0.770E+01 -.931E+02   0.994E+02 -.440E+01 0.899E+02   0.192E+01 -.346E+01 0.332E+01
   -.847E+01 -.268E+02 0.352E+02   0.712E+01 0.280E+02 -.338E+02   0.142E+01 -.125E+01 -.151E+01
   -.346E+01 0.135E+03 0.955E+02   0.212E+00 -.134E+03 -.941E+02   0.345E+01 -.139E+01 -.149E+01
   -.357E+02 0.766E+02 0.812E+02   0.375E+02 -.712E+02 -.786E+02   -.188E+01 -.576E+01 -.272E+01
   -.976E+02 -.620E+01 -.118E+03   0.925E+02 0.926E+01 0.115E+03   0.527E+01 -.319E+01 0.326E+01
   -.121E+03 0.545E+02 -.837E+02   0.116E+03 -.505E+02 0.799E+02   0.557E+01 -.415E+01 0.413E+01
   0.118E+03 0.146E+01 0.785E+02   -.118E+03 -.181E+01 -.781E+02   0.328E-01 0.304E+00 -.695E+00
   -.151E+03 -.227E+02 0.688E+02   0.151E+03 0.195E+02 -.664E+02   -.108E+00 0.330E+01 -.250E+01
   0.112E+03 0.105E+03 -.102E+03   -.112E+03 -.107E+03 0.100E+03   0.533E+00 0.210E+01 0.237E+01
   0.538E+02 -.639E+02 -.113E+03   -.544E+02 0.648E+02 0.113E+03   0.557E+00 -.962E+00 -.263E+00
   0.362E+02 0.827E+02 -.717E+02   -.326E+02 -.820E+02 0.706E+02   -.382E+01 -.811E+00 0.123E+01
   -.138E+03 -.629E+02 0.100E+03   0.138E+03 0.572E+02 -.976E+02   -.138E+00 0.603E+01 -.286E+01
   0.105E+03 0.111E+03 0.162E+02   -.102E+03 -.113E+03 -.180E+02   -.292E+01 0.176E+01 0.175E+01
   -.120E+03 0.120E+03 -.311E+03   0.137E+03 -.103E+03 0.337E+03   -.167E+02 -.168E+02 -.266E+02
   0.117E+02 0.218E+03 -.383E+03   -.346E+01 -.214E+03 0.414E+03   -.834E+01 -.484E+01 -.308E+02
   0.161E+03 -.218E+03 -.348E+03   -.172E+03 0.232E+03 0.361E+03   0.106E+02 -.136E+02 -.136E+02
   -.116E+03 0.631E+01 0.327E+03   0.113E+03 0.210E+02 -.351E+03   0.341E+01 -.273E+02 0.243E+02
   0.217E+03 -.254E+03 0.380E+03   -.226E+03 0.273E+03 -.395E+03   0.859E+01 -.198E+02 0.148E+02
   0.585E+02 -.242E+03 -.267E+03   -.713E+02 0.259E+03 0.278E+03   0.129E+02 -.169E+02 -.117E+02
   -.163E+03 -.212E+02 0.284E+03   0.160E+03 0.477E+02 -.307E+03   0.351E+01 -.265E+02 0.237E+02
   -.865E+02 -.187E+03 -.211E+03   0.630E+02 0.203E+03 0.224E+03   0.235E+02 -.159E+02 -.134E+02
   0.152E+03 -.108E+03 0.159E+03   -.177E+03 0.988E+02 -.168E+03   0.250E+02 0.924E+01 0.833E+01
   0.126E+03 -.195E+03 0.335E+03   -.133E+03 0.213E+03 -.348E+03   0.733E+01 -.184E+02 0.133E+02
   -.361E+02 0.130E+03 -.225E+03   0.454E+02 -.120E+03 0.255E+03   -.934E+01 -.104E+02 -.300E+02
   -.138E+03 0.341E+02 0.309E+03   0.138E+03 -.125E+02 -.334E+03   -.370E+00 -.216E+02 0.254E+02
   0.494E+02 0.994E+02 -.322E+03   -.702E+02 -.840E+02 0.347E+03   0.208E+02 -.154E+02 -.246E+02
   -.159E+03 0.116E+03 0.341E+03   0.147E+03 -.118E+03 -.371E+03   0.126E+02 0.231E+01 0.298E+02
   0.244E+02 0.102E+03 -.302E+03   -.438E+02 -.854E+02 0.329E+03   0.195E+02 -.170E+02 -.269E+02
   0.143E+03 0.179E+03 0.293E+03   -.124E+03 -.184E+03 -.319E+03   -.189E+02 0.462E+01 0.269E+02
   0.176E+03 0.424E+02 -.283E+03   -.175E+03 -.644E+02 0.302E+03   -.681E+00 0.221E+02 -.190E+02
   -.186E+03 0.609E+02 0.347E+03   0.172E+03 -.628E+02 -.378E+03   0.135E+02 0.190E+01 0.304E+02
   -.208E+03 -.408E+03 0.753E+02   0.218E+03 0.428E+03 -.803E+02   -.986E+01 -.205E+02 0.505E+01
   0.533E+02 -.324E+03 0.207E+02   -.396E+02 0.343E+03 -.438E+02   -.138E+02 -.190E+02 0.233E+02
   0.375E+03 0.331E+02 -.104E+03   -.403E+03 -.134E+02 0.105E+03   0.276E+02 -.197E+02 -.157E+01
   -.178E+03 0.290E+03 0.327E+02   0.198E+03 -.322E+03 -.366E+02   -.200E+02 0.330E+02 0.397E+01
   -.121E+03 -.504E+03 0.766E+02   0.123E+03 0.529E+03 -.811E+02   -.228E+01 -.249E+02 0.450E+01
   0.449E+03 -.110E+03 -.438E+02   -.471E+03 0.123E+03 0.510E+02   0.227E+02 -.127E+02 -.727E+01
   -.202E+03 0.198E+03 -.145E+02   0.222E+03 -.229E+03 0.112E+02   -.205E+02 0.315E+02 0.339E+01
   0.444E+03 -.163E+03 -.932E+01   -.468E+03 0.174E+03 0.131E+02   0.239E+02 -.110E+02 -.381E+01
   -.186E+03 0.346E+03 -.437E+02   0.185E+03 -.381E+03 0.377E+02   0.653E+00 0.347E+02 0.597E+01
   0.212E+03 -.391E+03 0.224E+02   -.223E+03 0.410E+03 -.231E+02   0.106E+02 -.194E+02 0.738E+00
   -.213E+03 0.349E+02 -.291E+03   0.233E+03 -.420E+02 0.299E+03   -.205E+02 0.708E+01 -.889E+01
   0.272E+03 -.244E+03 -.723E+01   -.270E+03 0.275E+03 0.184E+02   -.178E+01 -.315E+02 -.112E+02
   0.192E+03 -.381E+03 -.407E+02   -.204E+03 0.401E+03 0.419E+02   0.117E+02 -.194E+02 -.116E+01
   -.319E+03 -.900E+02 -.879E+02   0.351E+03 0.979E+02 0.107E+03   -.319E+02 -.794E+01 -.195E+02
   -.414E+03 0.718E+02 -.191E+03   0.443E+03 -.578E+02 0.201E+03   -.288E+02 -.140E+02 -.953E+01
   0.208E+03 0.376E+03 0.278E+03   -.236E+03 -.395E+03 -.287E+03   0.281E+02 0.182E+02 0.934E+01
   0.203E+03 0.305E+03 0.985E+02   -.236E+03 -.317E+03 -.102E+03   0.327E+02 0.119E+02 0.372E+01
   0.804E+02 0.387E+03 0.155E+03   -.106E+03 -.408E+03 -.159E+03   0.252E+02 0.215E+02 0.463E+01
   -.482E+02 -.857E+02 -.363E+03   0.265E+02 0.888E+02 0.390E+03   0.219E+02 -.311E+01 -.267E+02
   -.116E+03 -.956E+02 -.514E+03   0.127E+03 0.992E+02 0.540E+03   -.110E+02 -.354E+01 -.263E+02
   0.207E+03 0.613E+02 -.357E+03   -.206E+03 -.843E+02 0.384E+03   -.115E+01 0.230E+02 -.273E+02
   0.204E+03 0.259E+03 0.319E+03   -.191E+03 -.278E+03 -.339E+03   -.131E+02 0.189E+02 0.195E+02
   -.174E+03 -.158E+03 0.314E+03   0.195E+03 0.147E+03 -.340E+03   -.211E+02 0.114E+02 0.259E+02
   0.218E+03 0.122E+03 -.171E+03   -.219E+03 -.147E+03 0.198E+03   0.137E+01 0.250E+02 -.272E+02
   0.529E+02 0.136E+03 0.267E+03   -.310E+02 -.146E+03 -.286E+03   -.219E+02 0.103E+02 0.186E+02
   0.120E+03 0.106E+02 -.321E+03   -.118E+03 -.321E+02 0.347E+03   -.244E+01 0.216E+02 -.265E+02
   -.556E+02 0.101E+03 0.220E+03   0.502E+02 -.787E+02 -.243E+03   0.542E+01 -.227E+02 0.227E+02
   -.145E+03 -.139E+03 0.344E+03   0.166E+03 0.125E+03 -.372E+03   -.210E+02 0.140E+02 0.281E+02
   -.144E+03 -.106E+03 -.450E+03   0.153E+03 0.105E+03 0.474E+03   -.892E+01 0.194E+01 -.248E+02
   0.152E+03 0.275E+03 0.305E+03   -.141E+03 -.293E+03 -.324E+03   -.109E+02 0.180E+02 0.197E+02
   0.133E+03 0.682E+02 0.510E+03   -.138E+03 -.772E+02 -.535E+03   0.451E+01 0.906E+01 0.257E+02
   -.205E+03 -.139E+03 -.380E+03   0.211E+03 0.120E+03 0.403E+03   -.608E+01 0.190E+02 -.226E+02
   0.125E+03 0.364E+02 0.495E+03   -.130E+03 -.437E+02 -.521E+03   0.489E+01 0.734E+01 0.264E+02
   0.599E+02 -.823E+02 0.352E+03   -.738E+02 0.673E+02 -.380E+03   0.139E+02 0.151E+02 0.279E+02
   -.972E+02 0.132E+03 -.264E+03   0.117E+03 -.117E+03 0.280E+03   -.195E+02 -.152E+02 -.160E+02
   -.328E+03 -.110E+02 -.304E+03   0.338E+03 -.827E+01 0.327E+03   -.104E+02 0.194E+02 -.230E+02
   0.415E+02 -.381E+02 0.493E+02   -.360E+02 0.294E+02 -.255E+02   -.561E+01 0.880E+01 -.237E+02
   0.192E+02 0.132E+02 0.102E+02   -.138E+02 -.218E+02 -.133E+02   -.539E+01 0.866E+01 0.310E+01
   0.199E+03 0.228E+03 0.473E+02   -.210E+03 -.238E+03 -.213E+02   0.112E+02 0.987E+01 -.261E+02
   -.245E+03 -.121E+03 -.676E+02   0.255E+03 0.125E+03 0.409E+02   -.972E+01 -.413E+01 0.267E+02
   0.168E+03 0.207E+03 0.103E+03   -.176E+03 -.211E+03 -.775E+02   0.824E+01 0.414E+01 -.257E+02
   0.142E+03 0.164E+03 0.593E+02   -.154E+03 -.174E+03 -.352E+02   0.120E+02 0.944E+01 -.242E+02
   -.258E+03 -.115E+01 0.166E+02   0.280E+03 0.397E+01 0.347E+01   -.218E+02 -.280E+01 -.201E+02
   -.247E+03 -.559E+02 -.321E+02   0.254E+03 0.603E+02 0.340E+01   -.694E+01 -.447E+01 0.287E+02
   -.411E+01 -.405E+02 0.314E+02   0.960E+01 0.306E+02 -.304E+02   -.552E+01 0.992E+01 -.928E+00
   0.145E+03 0.582E+02 -.642E+02   -.137E+03 -.590E+02 0.377E+02   -.784E+01 0.744E+00 0.265E+02
   -.292E+02 0.170E+03 0.428E+02   0.406E+02 -.183E+03 -.422E+02   -.116E+02 0.123E+02 -.648E+00
   0.190E+03 0.503E+02 -.947E+00   -.188E+03 -.512E+02 -.241E+02   -.261E+01 0.877E+00 0.252E+02
   0.103E+03 0.116E+02 -.550E+02   -.100E+03 -.120E+02 0.301E+02   -.242E+01 0.402E+00 0.250E+02
   -.144E+03 0.265E+03 -.667E+02   0.153E+03 -.288E+03 0.456E+02   -.868E+01 0.231E+02 0.212E+02
   -.229E+03 0.298E+03 0.111E+02   0.241E+03 -.314E+03 -.112E+02   -.114E+02 0.163E+02 0.131E+00
   -.138E+03 -.117E+03 0.321E+02   0.136E+03 0.113E+03 -.541E+01   0.128E+01 0.449E+01 -.268E+02
   -.355E+02 -.133E+03 -.145E+03   0.360E+02 0.138E+03 0.123E+03   -.488E+00 -.559E+01 0.214E+02
   -.127E+03 -.128E+03 0.744E+02   0.127E+03 0.124E+03 -.458E+02   0.806E+00 0.411E+01 -.287E+02
 -----------------------------------------------------------------------------------------------
   -.608E+01 0.216E+02 -.399E-01   -.938E-12 0.966E-12 0.225E-11   0.622E+01 -.217E+02 -.302E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.20069      3.76237      9.75094        -0.006821      0.003355      0.172625
     -1.49692     10.50740     10.46152         0.030017     -0.013009      0.021586
      5.39111      6.66212      6.02028         0.032549     -0.059508     -0.001937
      1.75238      5.46950     10.33298        -0.017971      0.023482      0.078203
      8.55183      1.56947      6.11208         0.004234     -0.014447      0.053529
     -1.41459     10.72910      7.29728        -0.058756      0.050080      0.058738
      5.38346      6.61169      2.84347         0.086326      0.008047      0.002672
      1.52410      5.53682      7.19162         0.020981     -0.103572      0.058292
      8.52262      1.40891      3.00395        -0.065519     -0.052153     -0.008176
     -1.45422      2.68994      1.57801         0.040688      0.018986     -0.037710
     -1.40531      5.41984     10.47155         0.019952      0.014721      0.048523
      3.03308      8.24243      7.14395         0.022212     -0.031557      0.016955
      5.41023      1.56236      6.23972        -0.024431     -0.019330     -0.070746
     10.88489      0.19678     11.77281         0.123697     -0.046944      0.048792
     10.01808      4.17506      2.80143        -0.004349      0.005377     -0.047248
     -2.94483      8.12724      7.13557        -0.052545      0.011729     -0.032212
      4.05839      3.92538      2.75350         0.007295      0.040538      0.033872
      5.29131      9.40319      1.66998         0.004139     -0.066536     -0.013683
     -3.67748     11.92644      1.52838        -0.020228      0.005692     -0.006050
      1.49943     10.80908     10.64612        -0.006703     -0.010951      0.001197
      8.52774      9.30046     11.83517         0.021720     -0.008520     -0.007659
      1.72548      2.75144     11.69648        -0.003814     -0.043622      0.002888
      8.42235      6.72477      6.22913         0.043401      0.014167     -0.013896
     -1.50462      5.36451      7.26391        -0.038641     -0.033189      0.013063
      8.46764      9.32032      1.63401         0.056601      0.002219     -0.013892
     -3.75924     12.00688     11.68765         0.007360      0.006407     -0.083703
      5.48708      1.21278      3.01013         0.037630     -0.050674     -0.046519
      5.40416      9.44199     11.76434        -0.033549     -0.030817      0.012813
      3.15707      8.16741     10.38574         0.028110      0.017785     -0.105061
     10.11527      4.13653      6.05853        -0.063447     -0.012331      0.101955
     -1.29006      2.65306     11.66137        -0.024044     -0.062490     -0.197756
      1.58202     10.90878      7.38381         0.010061     -0.042940      0.023436
     -3.02618      7.96277     10.37929         0.013121      0.062534      0.033373
      1.58376      2.56425      1.63292        -0.042405      0.002204      0.090056
     10.85915      0.11813      1.72839        -0.024113     -0.053142      0.051617
      8.37965      6.72334      2.96166        -0.049962      0.021467      0.060825
      3.79774      4.11979      5.98794         0.009079     -0.040292     -0.086604
     11.66836      1.25390      2.32154         0.008494      0.060340      0.009474
     -2.24555      9.15078     11.03482        -0.030403     -0.022205      0.023896
      0.25000      5.80465     10.73826         0.049650     -0.057910     -0.022621
     -1.96484      6.66851      6.69172        -0.021264      0.025662     -0.014552
      1.82679      7.03031      6.78646         0.008849      0.049626     -0.036891
      7.07856      2.02351      6.45892         0.064051     -0.003863      0.012188
      4.92647     10.76785     11.23879        -0.053510      0.095773      0.000067
      7.02910      9.68170      1.92706        -0.075301      0.033116      0.036630
     -4.81413     10.90907     11.53621        -0.020691     -0.052795      0.010138
      8.85976      2.88975      2.57969        -0.004522      0.027474     -0.057096
      4.56147      5.31108      6.58563        -0.001517     -0.005782      0.012245
      5.04230      2.51971      2.36300        -0.015121      0.031080      0.008211
      2.27470      9.21256     11.00606        -0.020978      0.037153      0.048389
      0.17758     10.81859      6.75380         0.011068     -0.034883      0.001050
      9.26196      5.19022      6.70271         0.025593     -0.031534     -0.005761
      0.11908      2.60076     11.05140        -0.059247      0.016270     -0.065594
      2.16851      1.19372      2.01601        -0.005898      0.027227     -0.020900
      6.99073      6.67861      2.31150         0.002156     -0.006479      0.030690
     11.52644      4.07314      2.08160        -0.045158      0.014896      0.003791
     -2.56278     11.72009     10.75617        -0.018302      0.024289      0.029514
     -1.92879      3.99591     11.30518        -0.039104      0.006330      0.036916
     -2.28675      4.17398      6.55187         0.032241      0.024531      0.031131
      4.50222      7.93409      6.34733        -0.003328      0.011139     -0.015183
      4.88656      0.16560      7.07190         0.018857      0.065561     -0.073992
      4.61195      8.27352     11.01987         0.000433     -0.014633      0.036066
      4.74505      8.01061      2.46646         0.009059      0.005823     -0.025102
      4.73680      0.03131      2.40140        -0.028955     -0.003649      0.013606
     -4.53103      7.99070      6.61384         0.051397      0.008545      0.033197
      2.43267      4.18549     11.02018         0.037575     -0.035553     -0.015303
      2.42955      3.67706      2.23137         0.025162      0.002085      0.009961
      9.30550      0.08731     11.24869        -0.080250     -0.034493     -0.040631
      8.95127      8.16929      2.60582         0.014527      0.006794      0.000242
      9.06909      0.30353      7.02902         0.015646      0.024430     -0.014536
      2.29679      4.37385      6.31509        -0.032210     -0.000827      0.001538
     -4.49476      8.14045     10.75019         0.005558      0.007942      0.006945
      9.37258      0.26631      2.18586         0.021257      0.024259     -0.035202
      0.17970      2.66292      2.19457         0.129541     -0.003512     -0.045167
     -0.12894     10.70031     11.20454         0.028940      0.009536      0.023630
     -2.48896      6.68622     10.99162         0.025474     -0.033904      0.015630
     -0.04118      5.08897      6.87736         0.037839      0.006698     -0.050053
      2.46727      9.85733      6.75230        -0.028595      0.056109     -0.039962
      4.25200      2.83457      6.63865         0.027654      0.021875     -0.008427
      6.85102      9.18302     11.40653        -0.003889     -0.016959     -0.042239
      4.43704     10.79059      2.26495        -0.007915      0.002765     -0.030035
      2.59921      1.32213     11.22751        -0.002791     -0.028736     -0.005163
      9.27712      5.71140      2.31671         0.024757     -0.015935     -0.068195
      6.79830      6.62682      6.73544        -0.036195     -0.003447      0.000096
      6.97960      0.97634      2.65384        -0.025541      0.051809      0.004311
     -2.09329      9.50366      6.56858         0.064314      0.038308     -0.007448
      2.71101      6.75571     10.78170         0.000326     -0.038639      0.096512
      4.73809      5.35427      2.12834        -0.000094      0.031447      0.018372
     11.76139      1.56794     11.15352         0.039161      0.041000      0.040361
     -4.47376     10.41304      1.86044        -0.011804     -0.012522      0.002914
      9.67191      2.72626      6.50572        -0.022689      0.015017     -0.005093
     -1.18438      2.47851     13.16171        -0.041274     -0.006940      0.082676
     -1.33312     10.41150      8.88496         0.046920     -0.054366     -0.070358
     -1.70486      5.18221      8.74284         0.026336      0.027832     -0.011097
      3.31113      8.27666      8.89649        -0.019420      0.005717     -0.023500
      5.29588      1.24683      4.50569         0.017142      0.010975     -0.004263
      5.15451      9.26266     13.24419        -0.009431      0.020784     -0.051060
     -3.24444     12.05197     13.11859        -0.018000      0.019104      0.034077
     10.21818      4.24492      4.57549        -0.002463      0.005412     -0.059752
      5.51171      6.40786      4.42913        -0.010210     -0.009081      0.098505
     -2.81923      7.99715      8.89389         0.012159     -0.022276     -0.023055
      1.87202      5.26148      8.73201        -0.116826      0.078792     -0.099211
      3.94641      4.04164      4.49326         0.007628     -0.007374      0.061387
     10.90485      0.11617      0.22004         0.021537     -0.014248      0.004552
      8.63388      8.80172      0.21491         0.010395      0.000382      0.039039
      8.78015      1.14556      4.57878        -0.019325      0.008075      0.016341
      1.51879     10.77562      8.87542        -0.016566      0.012634      0.008149
      1.60038      2.71612      0.11795        -0.014686     -0.029467      0.010857
      8.36687      6.62415      4.45008        -0.040094     -0.005366     -0.078011
 -----------------------------------------------------------------------------------
    total drift:                                0.139471     -0.101208     -0.341670


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1006.21210498 eV

  energy  without entropy=    -1006.21210498  energy(sigma->0) =    -1006.21210498
 
 d Force = 0.1818611E-02[ 0.880E-03, 0.276E-02]  d Energy = 0.2188480E-02-0.370E-03
 d Force = 0.1376942E+02[ 0.137E+02, 0.138E+02]  d Ewald  = 0.1599284E+02-0.222E+01


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      2.2071: real time      2.2130


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
     -0.11636     -0.04828     -0.04353
     -0.04826     -0.41097     -0.01308
     -0.04249     -0.01535     -0.12914
  FORCES: max atom, RMS     0.208784    0.070431
  FORCE total and by dimension    0.735319    0.197756
  Stress total and by dimension    0.455936    0.410969


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0191: real time      0.0193
    FEWALD:  cpu time      0.0020: real time      0.0021
    GENKIN:  cpu time      0.0031: real time      0.0031

 real space projection operators:
  total allocation   :      43123.58 KBytes
  max/ min on nodes  :       1522.34        918.67

    ORTHCH:  cpu time      0.1739: real time      0.1743
    POTLOK:  cpu time      2.2537: real time      2.2595
    EDDIAG:  cpu time      0.5043: real time      0.5055
     LOOP+:  cpu time    525.6017: real time    527.0588


--------------------------------------- Ionic step       14  -------------------------------------------




--------------------------------------- Iteration     14(   1)  ---------------------------------------


    TRIAL :  cpu time      2.7087: real time      2.7151
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.7162: real time      2.7226

 eigenvalue-minimisations  :  2970
 total energy-change (2. order) : 0.2272470E-01  (-0.9610199E+00)
 number of electron     771.0000042 magnetization      -1.0000000
 augmentation part      164.2015512 magnetization      -0.0030357

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.26900258
  Ewald energy   TEWEN  =     -8343.83832755
  -Hartree energ DENC   =    -61450.48657186
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.54711184
  PAW double counting   =     84679.82668980   -92113.41809415
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21597.36603255
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.18938029 eV

  energy without entropy =    -1006.18938029  energy(sigma->0) =    -1006.18938029


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(   2)  ---------------------------------------


    TRIAL :  cpu time      2.9102: real time      2.9171
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.9111: real time      2.9184

 eigenvalue-minimisations  :  3380
 total energy-change (2. order) :-0.2004816E-01  (-0.2004815E-01)
 number of electron     771.0000042 magnetization      -1.0000000
 augmentation part      164.2015512 magnetization      -0.0030357

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.26900258
  Ewald energy   TEWEN  =     -8343.83832755
  -Hartree energ DENC   =    -61450.48657186
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.54711184
  PAW double counting   =     84679.82668980   -92113.41809415
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21597.38608071
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.20942845 eV

  energy without entropy =    -1006.20942845  energy(sigma->0) =    -1006.20942845


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(   3)  ---------------------------------------


    TRIAL :  cpu time      3.2565: real time      3.2641
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.2574: real time      3.2656

 eigenvalue-minimisations  :  4030
 total energy-change (2. order) :-0.3931940E-02  (-0.3931940E-02)
 number of electron     771.0000042 magnetization      -1.0000000
 augmentation part      164.2015512 magnetization      -0.0030357

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.26900258
  Ewald energy   TEWEN  =     -8343.83832755
  -Hartree energ DENC   =    -61450.48657186
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.54711184
  PAW double counting   =     84679.82668980   -92113.41809415
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21597.39001265
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.21336039 eV

  energy without entropy =    -1006.21336039  energy(sigma->0) =    -1006.21336039


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(   4)  ---------------------------------------


    TRIAL :  cpu time      2.9777: real time      2.9847
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.9788: real time      2.9861

 eigenvalue-minimisations  :  3510
 total energy-change (2. order) :-0.1013539E-03  (-0.1013541E-03)
 number of electron     771.0000042 magnetization      -1.0000000
 augmentation part      164.2015512 magnetization      -0.0030357

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.26900258
  Ewald energy   TEWEN  =     -8343.83832755
  -Hartree energ DENC   =    -61450.48657186
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.54711184
  PAW double counting   =     84679.82668980   -92113.41809415
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21597.39011400
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.21346174 eV

  energy without entropy =    -1006.21346174  energy(sigma->0) =    -1006.21346174


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(   5)  ---------------------------------------


    TRIAL :  cpu time      3.3013: real time      3.3090
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1380: real time      0.1383
    --------------------------------------------
      LOOP:  cpu time      3.4402: real time      3.4488

 eigenvalue-minimisations  :  3940
 total energy-change (2. order) :-0.1278540E-04  (-0.1278448E-04)
 number of electron     771.0000021 magnetization      -1.0000000
 augmentation part      164.2003095 magnetization      -0.0060578

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.26900258
  Ewald energy   TEWEN  =     -8343.83832755
  -Hartree energ DENC   =    -61450.48657186
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.54711184
  PAW double counting   =     84679.82668980   -92113.41809415
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21597.39012679
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.21347453 eV

  energy without entropy =    -1006.21347453  energy(sigma->0) =    -1006.21347453


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4324: real time      0.4334
    SETDIJ:  cpu time      1.7594: real time      1.7636
    TRIAL :  cpu time      1.8320: real time      1.8365
    CORREC:  cpu time      3.0853: real time      3.0928
    CHARGE:  cpu time      0.1382: real time      0.1385
    --------------------------------------------
      LOOP:  cpu time      7.2485: real time      7.2662

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1130552E-02  (-0.4872734E-03)
 number of electron     771.0000021 magnetization      -1.0000000
 augmentation part      164.2058319 magnetization      -0.0063147

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.26900258
  Ewald energy   TEWEN  =     -8343.83832755
  -Hartree energ DENC   =    -61437.88143690
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.90543168
  PAW double counting   =     84691.54137961   -92125.38358347
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21609.10391265
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.21460508 eV

  energy without entropy =    -1006.21460508  energy(sigma->0) =    -1006.21460508


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4227: real time      0.4237
    SETDIJ:  cpu time      1.7750: real time      1.7792
    TRIAL :  cpu time      1.6995: real time      1.7037
    CORREC:  cpu time      3.1216: real time      3.1292
    CHARGE:  cpu time      0.1727: real time      0.1731
    --------------------------------------------
      LOOP:  cpu time      7.1924: real time      7.2102

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4767870E-03  (-0.1623183E-02)
 number of electron     771.0000021 magnetization      -1.0000000
 augmentation part      164.2104726 magnetization      -0.0080519

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.26900258
  Ewald energy   TEWEN  =     -8343.83832755
  -Hartree energ DENC   =    -61439.13681365
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.95942184
  PAW double counting   =     84692.38373171   -92126.72221130
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21607.40672711
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.21508187 eV

  energy without entropy =    -1006.21508187  energy(sigma->0) =    -1006.21508187


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4846: real time      0.4858
    SETDIJ:  cpu time      1.8076: real time      1.8625
    TRIAL :  cpu time      2.5048: real time      2.5110
    CORREC:  cpu time      3.0954: real time      3.1030
    CHARGE:  cpu time      0.1431: real time      0.1434
    --------------------------------------------
      LOOP:  cpu time      8.0366: real time      8.1069

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1561334E-02  (-0.5428669E-03)
 number of electron     771.0000021 magnetization      -1.0000000
 augmentation part      164.2145787 magnetization      -0.0074666

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.26900258
  Ewald energy   TEWEN  =     -8343.83832755
  -Hartree energ DENC   =    -61443.55104830
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.23109762
  PAW double counting   =     84685.26682274   -92119.17222558
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.69880631
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.21664320 eV

  energy without entropy =    -1006.21664320  energy(sigma->0) =    -1006.21664320


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4859: real time      0.4870
    SETDIJ:  cpu time      1.8388: real time      1.8446
    TRIAL :  cpu time      1.7424: real time      1.7474
    CORREC:  cpu time      3.1391: real time      3.1478
    CHARGE:  cpu time      0.1389: real time      0.1393
    --------------------------------------------
      LOOP:  cpu time      7.3460: real time      7.3673

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5857664E-03  (-0.2782890E-03)
 number of electron     771.0000021 magnetization      -1.0000000
 augmentation part      164.2194667 magnetization      -0.0062209

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.26900258
  Ewald energy   TEWEN  =     -8343.83832755
  -Hartree energ DENC   =    -61445.13212551
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.32826815
  PAW double counting   =     84682.52857979   -92116.34372298
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21602.30574505
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.21722897 eV

  energy without entropy =    -1006.21722897  energy(sigma->0) =    -1006.21722897


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4254: real time      0.4264
    SETDIJ:  cpu time      1.8392: real time      1.8441
    TRIAL :  cpu time      1.8343: real time      1.8396
    CORREC:  cpu time      3.1058: real time      3.1143
    CHARGE:  cpu time      0.1380: real time      0.1383
    --------------------------------------------
      LOOP:  cpu time      7.3434: real time      7.3640

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2842357E-03  (-0.2454956E-03)
 number of electron     771.0000021 magnetization      -1.0000000
 augmentation part      164.2224633 magnetization      -0.0050970

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.26900258
  Ewald energy   TEWEN  =     -8343.83832755
  -Hartree energ DENC   =    -61445.72579569
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.35911524
  PAW double counting   =     84681.89333814   -92115.85273539
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21601.59895214
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.21751320 eV

  energy without entropy =    -1006.21751320  energy(sigma->0) =    -1006.21751320


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  11)  ---------------------------------------


    POTLOK:  cpu time      0.4252: real time      0.4265
    SETDIJ:  cpu time      1.8004: real time      1.8053
    TRIAL :  cpu time      1.6986: real time      1.7033
    CORREC:  cpu time      3.1485: real time      3.1574
    CHARGE:  cpu time      0.1434: real time      0.1437
    --------------------------------------------
      LOOP:  cpu time      7.2172: real time      7.2375

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2187337E-03  (-0.2360664E-03)
 number of electron     771.0000021 magnetization      -1.0000000
 augmentation part      164.2239723 magnetization      -0.0049897

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.26900258
  Ewald energy   TEWEN  =     -8343.83832755
  -Hartree energ DENC   =    -61445.33935536
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.33448440
  PAW double counting   =     84681.96503749   -92115.94158098
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21601.94383413
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.21773194 eV

  energy without entropy =    -1006.21773194  energy(sigma->0) =    -1006.21773194


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  12)  ---------------------------------------


    POTLOK:  cpu time      0.4538: real time      0.4550
    SETDIJ:  cpu time      1.8283: real time      1.8332
    TRIAL :  cpu time      1.7386: real time      1.7436
    CORREC:  cpu time      3.0777: real time      3.0862
    CHARGE:  cpu time      0.1518: real time      0.1522
    --------------------------------------------
      LOOP:  cpu time      7.2514: real time      7.2714

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1789030E-03  (-0.1217114E-03)
 number of electron     771.0000021 magnetization      -1.0000000
 augmentation part      164.2186284 magnetization      -0.0060044

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.26900258
  Ewald energy   TEWEN  =     -8343.83832755
  -Hartree energ DENC   =    -61445.13461406
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.31174845
  PAW double counting   =     84682.97959727   -92117.06926134
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21602.01289779
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.21791084 eV

  energy without entropy =    -1006.21791084  energy(sigma->0) =    -1006.21791084


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  13)  ---------------------------------------


    POTLOK:  cpu time      0.4775: real time      0.4787
    SETDIJ:  cpu time      1.8384: real time      1.8434
    TRIAL :  cpu time      1.7304: real time      1.7355
    CORREC:  cpu time      3.3201: real time      3.3292
    CHARGE:  cpu time      0.1382: real time      0.1385
    --------------------------------------------
      LOOP:  cpu time      7.5058: real time      7.5265

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7377360E-04  (-0.9178677E-04)
 number of electron     771.0000021 magnetization      -1.0000000
 augmentation part      164.2107390 magnetization      -0.0066448

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.26900258
  Ewald energy   TEWEN  =     -8343.83832755
  -Hartree energ DENC   =    -61444.87299058
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.29033319
  PAW double counting   =     84683.95314913   -92117.91429552
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21602.38169746
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.21798461 eV

  energy without entropy =    -1006.21798461  energy(sigma->0) =    -1006.21798461


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  14)  ---------------------------------------


    POTLOK:  cpu time      0.4238: real time      0.4251
    SETDIJ:  cpu time      1.8194: real time      1.8243
    TRIAL :  cpu time      1.8019: real time      1.8071
    CORREC:  cpu time      3.0674: real time      3.0759
    CHARGE:  cpu time      0.1380: real time      0.1383
    --------------------------------------------
      LOOP:  cpu time      7.2518: real time      7.2723

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5526471E-04  (-0.8439701E-04)
 number of electron     771.0000021 magnetization      -1.0000000
 augmentation part      164.2037213 magnetization      -0.0065755

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.26900258
  Ewald energy   TEWEN  =     -8343.83832755
  -Hartree energ DENC   =    -61444.55023742
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.26914836
  PAW double counting   =     84684.69963357   -92118.43779249
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21602.90630854
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.21803988 eV

  energy without entropy =    -1006.21803988  energy(sigma->0) =    -1006.21803988


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  15)  ---------------------------------------


    POTLOK:  cpu time      0.4246: real time      0.4257
    SETDIJ:  cpu time      1.8268: real time      1.8314
    TRIAL :  cpu time      1.7436: real time      1.7480
    CORREC:  cpu time      3.0775: real time      3.0850
    CHARGE:  cpu time      0.1731: real time      0.1735
    --------------------------------------------
      LOOP:  cpu time      7.2464: real time      7.2649

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6113759E-04  (-0.6714098E-04)
 number of electron     771.0000021 magnetization      -1.0000000
 augmentation part      164.2006468 magnetization      -0.0054827

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.26900258
  Ewald energy   TEWEN  =     -8343.83832755
  -Hartree energ DENC   =    -61444.40098971
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.25580134
  PAW double counting   =     84685.52881219   -92119.15929231
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.14994915
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.21810101 eV

  energy without entropy =    -1006.21810101  energy(sigma->0) =    -1006.21810101


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  16)  ---------------------------------------


    POTLOK:  cpu time      0.4489: real time      0.4499
    SETDIJ:  cpu time      1.8048: real time      1.8091
    TRIAL :  cpu time      1.8806: real time      1.8853
    CORREC:  cpu time      3.0686: real time      3.0762
    CHARGE:  cpu time      0.1382: real time      0.1385
    --------------------------------------------
      LOOP:  cpu time      7.3421: real time      7.3604

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7048607E-04  (-0.2748994E-04)
 number of electron     771.0000021 magnetization      -1.0000000
 augmentation part      164.1988722 magnetization      -0.0045567

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.26900258
  Ewald energy   TEWEN  =     -8343.83832755
  -Hartree energ DENC   =    -61444.20556223
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.24345307
  PAW double counting   =     84685.76477656   -92119.42114023
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.30721531
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.21817150 eV

  energy without entropy =    -1006.21817150  energy(sigma->0) =    -1006.21817150


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  17)  ---------------------------------------


    POTLOK:  cpu time      0.4274: real time      0.4284
    SETDIJ:  cpu time      1.8711: real time      1.8755
    TRIAL :  cpu time      1.7821: real time      1.7866
    CORREC:  cpu time      3.1598: real time      3.1676
    CHARGE:  cpu time      0.1419: real time      0.1422
    --------------------------------------------
      LOOP:  cpu time      7.3834: real time      7.4017

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6221056E-04  (-0.3604969E-04)
 number of electron     771.0000021 magnetization      -1.0000000
 augmentation part      164.1984753 magnetization      -0.0043364

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.26900258
  Ewald energy   TEWEN  =     -8343.83832755
  -Hartree energ DENC   =    -61443.98358629
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.23064179
  PAW double counting   =     84685.76879721   -92119.49036729
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.45123577
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.21823371 eV

  energy without entropy =    -1006.21823371  energy(sigma->0) =    -1006.21823371


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  18)  ---------------------------------------


    POTLOK:  cpu time      0.4239: real time      0.4249
    SETDIJ:  cpu time      1.8021: real time      1.8064
    TRIAL :  cpu time      1.7231: real time      1.7274
    CORREC:  cpu time      3.1081: real time      3.1156
    CHARGE:  cpu time      0.1378: real time      0.1381
    --------------------------------------------
      LOOP:  cpu time      7.1958: real time      7.2138

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7397402E-04  (-0.5829480E-04)
 number of electron     771.0000021 magnetization      -1.0000000
 augmentation part      164.1993800 magnetization      -0.0051849

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.26900258
  Ewald energy   TEWEN  =     -8343.83832755
  -Hartree energ DENC   =    -61443.80319662
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.22045753
  PAW double counting   =     84685.56589027   -92119.37853420
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.53044129
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.21830769 eV

  energy without entropy =    -1006.21830769  energy(sigma->0) =    -1006.21830769


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  19)  ---------------------------------------


    POTLOK:  cpu time      0.4271: real time      0.4281
    SETDIJ:  cpu time      1.8149: real time      1.8191
    TRIAL :  cpu time      1.7869: real time      1.7914
    CORREC:  cpu time      3.1112: real time      3.1188
    CHARGE:  cpu time      0.1475: real time      0.1479
    --------------------------------------------
      LOOP:  cpu time      7.2887: real time      7.3068

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5796704E-04  (-0.4917001E-04)
 number of electron     771.0000021 magnetization      -1.0000000
 augmentation part      164.2008564 magnetization      -0.0063900

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.26900258
  Ewald energy   TEWEN  =     -8343.83832755
  -Hartree energ DENC   =    -61443.87870000
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.22496417
  PAW double counting   =     84685.34641061   -92119.14511475
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.47344232
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.21836565 eV

  energy without entropy =    -1006.21836565  energy(sigma->0) =    -1006.21836565


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  20)  ---------------------------------------


    POTLOK:  cpu time      0.4448: real time      0.4459
    SETDIJ:  cpu time      1.8009: real time      1.8051
    TRIAL :  cpu time      1.8585: real time      1.8632
    CORREC:  cpu time      3.0882: real time      3.0963
    CHARGE:  cpu time      0.1393: real time      0.1397
    --------------------------------------------
      LOOP:  cpu time      7.3326: real time      7.3514

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4951262E-04  (-0.1976029E-04)
 number of electron     771.0000021 magnetization      -1.0000000
 augmentation part      164.2019098 magnetization      -0.0063333

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.26900258
  Ewald energy   TEWEN  =     -8343.83832755
  -Hartree energ DENC   =    -61443.98152816
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.23269591
  PAW double counting   =     84684.79255849   -92118.53184002
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.43781801
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.21841517 eV

  energy without entropy =    -1006.21841517  energy(sigma->0) =    -1006.21841517


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  21)  ---------------------------------------


    POTLOK:  cpu time      0.4276: real time      0.4286
    SETDIJ:  cpu time      1.8116: real time      1.8159
    TRIAL :  cpu time      1.8272: real time      1.8323
    CORREC:  cpu time      3.1152: real time      3.1237
    CHARGE:  cpu time      0.1519: real time      0.1523
    --------------------------------------------
      LOOP:  cpu time      7.3345: real time      7.3540

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1898085E-04  (-0.7750160E-05)
 number of electron     771.0000021 magnetization      -1.0000000
 augmentation part      164.2024591 magnetization      -0.0060110

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.26900258
  Ewald energy   TEWEN  =     -8343.83832755
  -Hartree energ DENC   =    -61444.09156477
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.24096417
  PAW double counting   =     84684.31632649   -92118.01285815
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.37881853
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.21843415 eV

  energy without entropy =    -1006.21843415  energy(sigma->0) =    -1006.21843415


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  22)  ---------------------------------------


    POTLOK:  cpu time      0.4893: real time      0.4905
    SETDIJ:  cpu time      1.8488: real time      1.8538
    TRIAL :  cpu time      1.7339: real time      1.7392
    CORREC:  cpu time      3.0996: real time      3.1082
    CHARGE:  cpu time      0.1589: real time      0.1593
    --------------------------------------------
      LOOP:  cpu time      7.3318: real time      7.3523

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5140057E-05  (-0.2765734E-05)
 number of electron     771.0000021 magnetization      -1.0000000
 augmentation part      164.2025408 magnetization      -0.0058643

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.26900258
  Ewald energy   TEWEN  =     -8343.83832755
  -Hartree energ DENC   =    -61444.18820976
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.24719390
  PAW double counting   =     84684.10909140   -92117.79996441
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.29406705
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.21843929 eV

  energy without entropy =    -1006.21843929  energy(sigma->0) =    -1006.21843929


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  23)  ---------------------------------------


    POTLOK:  cpu time      0.4479: real time      0.4492
    SETDIJ:  cpu time      1.8075: real time      1.8124
    TRIAL :  cpu time      1.7059: real time      1.7106
    CORREC:  cpu time      3.0870: real time      3.0954
    CHARGE:  cpu time      0.1629: real time      0.1635
    --------------------------------------------
      LOOP:  cpu time      7.2125: real time      7.2326

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2144603E-05  (-0.1872968E-05)
 number of electron     771.0000021 magnetization      -1.0000000
 augmentation part      164.2026548 magnetization      -0.0057985

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.26900258
  Ewald energy   TEWEN  =     -8343.83832755
  -Hartree energ DENC   =    -61444.23176892
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.25003239
  PAW double counting   =     84684.04740491   -92117.73793788
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.25368857
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.21844143 eV

  energy without entropy =    -1006.21844143  energy(sigma->0) =    -1006.21844143


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  24)  ---------------------------------------


    POTLOK:  cpu time      0.4574: real time      0.4586
    SETDIJ:  cpu time      1.8109: real time      1.8157
    TRIAL :  cpu time      2.0007: real time      2.0065
    CORREC:  cpu time      3.1892: real time      3.1982
    CHARGE:  cpu time      0.1378: real time      0.1381
    --------------------------------------------
      LOOP:  cpu time      7.5973: real time      7.6185

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1454566E-05  (-0.1662365E-05)
 number of electron     771.0000021 magnetization      -1.0000000
 augmentation part      164.2027279 magnetization      -0.0057713

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.26900258
  Ewald energy   TEWEN  =     -8343.83832755
  -Hartree energ DENC   =    -61444.27574069
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.25272124
  PAW double counting   =     84684.00023725   -92117.69273738
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.21043994
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.21844289 eV

  energy without entropy =    -1006.21844289  energy(sigma->0) =    -1006.21844289


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  25)  ---------------------------------------


    POTLOK:  cpu time      0.4268: real time      0.4280
    SETDIJ:  cpu time      1.8179: real time      1.8226
    TRIAL :  cpu time      1.7800: real time      1.7852
    CORREC:  cpu time      3.0745: real time      3.0831
    CHARGE:  cpu time      0.1614: real time      0.1618
    --------------------------------------------
      LOOP:  cpu time      7.2619: real time      7.2820

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1415916E-05  (-0.1282360E-05)
 number of electron     771.0000021 magnetization      -1.0000000
 augmentation part      164.2028161 magnetization      -0.0057609

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.26900258
  Ewald energy   TEWEN  =     -8343.83832755
  -Hartree energ DENC   =    -61444.30929955
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.25490114
  PAW double counting   =     84683.95066886   -92117.64134017
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.18089122
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.21844430 eV

  energy without entropy =    -1006.21844430  energy(sigma->0) =    -1006.21844430


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  26)  ---------------------------------------


    POTLOK:  cpu time      0.4434: real time      0.4447
    SETDIJ:  cpu time      1.8049: real time      1.8098
    TRIAL :  cpu time      1.6971: real time      1.7019
    CORREC:  cpu time      3.0991: real time      3.1081
    CHARGE:  cpu time      0.1475: real time      0.1479
    --------------------------------------------
      LOOP:  cpu time      7.1934: real time      7.2138

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9271316E-06  (-0.1351064E-05)
 number of electron     771.0000021 magnetization      -1.0000000
 augmentation part      164.2028176 magnetization      -0.0057577

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.26900258
  Ewald energy   TEWEN  =     -8343.83832755
  -Hartree energ DENC   =    -61444.34148161
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.25678911
  PAW double counting   =     84683.92388761   -92117.61650124
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.14865574
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.21844523 eV

  energy without entropy =    -1006.21844523  energy(sigma->0) =    -1006.21844523


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  27)  ---------------------------------------


    POTLOK:  cpu time      0.4321: real time      0.4332
    SETDIJ:  cpu time      1.8041: real time      1.8089
    TRIAL :  cpu time      1.7369: real time      1.7420
    CORREC:  cpu time      3.0438: real time      3.0522
    CHARGE:  cpu time      0.1381: real time      0.1384
    --------------------------------------------
      LOOP:  cpu time      7.1560: real time      7.1760

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1219247E-05  (-0.8569734E-06)
 number of electron     771.0000021 magnetization      -1.0000000
 augmentation part      164.2029115 magnetization      -0.0057522

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.26900258
  Ewald energy   TEWEN  =     -8343.83832755
  -Hartree energ DENC   =    -61444.35916351
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.25812051
  PAW double counting   =     84683.88035540   -92117.56694478
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.13833071
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.21844645 eV

  energy without entropy =    -1006.21844645  energy(sigma->0) =    -1006.21844645


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  28)  ---------------------------------------


    POTLOK:  cpu time      0.4518: real time      0.4530
    SETDIJ:  cpu time      1.8019: real time      1.8068
    TRIAL :  cpu time      1.8281: real time      1.8334
    CORREC:  cpu time      3.1302: real time      3.1390
    CHARGE:  cpu time      0.1393: real time      0.1396
    --------------------------------------------
      LOOP:  cpu time      7.3525: real time      7.3732

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3996247E-06  (-0.1565985E-05)
 number of electron     771.0000021 magnetization      -1.0000000
 augmentation part      164.2027744 magnetization      -0.0057491

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.26900258
  Ewald energy   TEWEN  =     -8343.83832755
  -Hartree energ DENC   =    -61444.38896865
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.25965242
  PAW double counting   =     84683.87852938   -92117.57093217
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.10424447
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.21844685 eV

  energy without entropy =    -1006.21844685  energy(sigma->0) =    -1006.21844685


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  29)  ---------------------------------------


    POTLOK:  cpu time      0.4252: real time      0.4265
    SETDIJ:  cpu time      1.8000: real time      1.8047
    TRIAL :  cpu time      1.7533: real time      1.7585
    CORREC:  cpu time      3.1854: real time      3.1941
    CHARGE:  cpu time      0.1435: real time      0.1442
    --------------------------------------------
      LOOP:  cpu time      7.3086: real time      7.3292

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1855879E-05  (-0.6406027E-06)
 number of electron     771.0000021 magnetization      -1.0000000
 augmentation part      164.2029161 magnetization      -0.0057451

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.26900258
  Ewald energy   TEWEN  =     -8343.83832755
  -Hartree energ DENC   =    -61444.38780191
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.26029674
  PAW double counting   =     84683.81116749   -92117.48547085
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.12415681
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.21844870 eV

  energy without entropy =    -1006.21844870  energy(sigma->0) =    -1006.21844870


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  30)  ---------------------------------------


    POTLOK:  cpu time      0.4528: real time      0.4539
    SETDIJ:  cpu time      1.8310: real time      1.8358
    TRIAL :  cpu time      1.7198: real time      1.7249
    CORREC:  cpu time      3.0755: real time      3.0840
    CHARGE:  cpu time      0.1564: real time      0.1568
    --------------------------------------------
      LOOP:  cpu time      7.2368: real time      7.2568

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1353474E-06  (-0.8203738E-06)
 number of electron     771.0000021 magnetization      -1.0000000
 augmentation part      164.2029999 magnetization      -0.0057382

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.26900258
  Ewald energy   TEWEN  =     -8343.83832755
  -Hartree energ DENC   =    -61444.42218975
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.26179183
  PAW double counting   =     84683.83604322   -92117.52303287
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.07857791
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.21844884 eV

  energy without entropy =    -1006.21844884  energy(sigma->0) =    -1006.21844884


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  31)  ---------------------------------------


    POTLOK:  cpu time      0.4571: real time      0.4582
    SETDIJ:  cpu time      1.8205: real time      1.8254
    TRIAL :  cpu time      1.6917: real time      1.6966
    CORREC:  cpu time      3.0442: real time      3.0525
    CHARGE:  cpu time      0.1377: real time      0.1381
    --------------------------------------------
      LOOP:  cpu time      7.1520: real time      7.1741

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4119356E-06  (-0.1419991E-05)
 number of electron     771.0000021 magnetization      -1.0000000
 augmentation part      164.2026456 magnetization      -0.0057346

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.26900258
  Ewald energy   TEWEN  =     -8343.83832755
  -Hartree energ DENC   =    -61444.45600070
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.26348015
  PAW double counting   =     84683.84086545   -92117.53421742
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.04009336
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.21844925 eV

  energy without entropy =    -1006.21844925  energy(sigma->0) =    -1006.21844925


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  32)  ---------------------------------------


    POTLOK:  cpu time      0.4231: real time      0.4242
    SETDIJ:  cpu time      1.8035: real time      1.8084
    TRIAL :  cpu time      1.8604: real time      1.8658
    CORREC:  cpu time      3.1676: real time      3.1763
    CHARGE:  cpu time      0.1392: real time      0.1395
    --------------------------------------------
      LOOP:  cpu time      7.3948: real time      7.4155

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1378285E-05  (-0.2124489E-05)
 number of electron     771.0000021 magnetization      -1.0000000
 augmentation part      164.2024999 magnetization      -0.0057199

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.26900258
  Ewald energy   TEWEN  =     -8343.83832755
  -Hartree energ DENC   =    -61444.40929147
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.26204192
  PAW double counting   =     84683.75376087   -92117.41269432
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.11978425
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.21845063 eV

  energy without entropy =    -1006.21845063  energy(sigma->0) =    -1006.21845063


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  33)  ---------------------------------------


    POTLOK:  cpu time      0.4251: real time      0.4264
    SETDIJ:  cpu time      1.8009: real time      1.8058
    TRIAL :  cpu time      1.7125: real time      1.7173
    CORREC:  cpu time      3.1109: real time      3.1194
    CHARGE:  cpu time      0.1377: real time      0.1382
    --------------------------------------------
      LOOP:  cpu time      7.1884: real time      7.2086

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2236789E-05  (-0.1391492E-05)
 number of electron     771.0000021 magnetization      -1.0000000
 augmentation part      164.2027397 magnetization      -0.0057156

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.26900258
  Ewald energy   TEWEN  =     -8343.83832755
  -Hartree energ DENC   =    -61444.44636430
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.26454429
  PAW double counting   =     84683.70347565   -92117.34777413
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.09985102
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.21845287 eV

  energy without entropy =    -1006.21845287  energy(sigma->0) =    -1006.21845287


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  34)  ---------------------------------------


    POTLOK:  cpu time      0.4337: real time      0.4349
    SETDIJ:  cpu time      1.8068: real time      1.8116
    TRIAL :  cpu time      1.7004: real time      1.7055
    CORREC:  cpu time      3.0233: real time      3.0317
    CHARGE:  cpu time      0.1709: real time      0.1713
    --------------------------------------------
      LOOP:  cpu time      7.1365: real time      7.1564

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7849885E-06  (-0.3078835E-06)
 number of electron     771.0000021 magnetization      -1.0000000
 augmentation part      164.2028023 magnetization      -0.0057107

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.26900258
  Ewald energy   TEWEN  =     -8343.83832755
  -Hartree energ DENC   =    -61444.49886781
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.26663444
  PAW double counting   =     84683.76022689   -92117.42803628
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.02592752
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.21845365 eV

  energy without entropy =    -1006.21845365  energy(sigma->0) =    -1006.21845365


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  35)  ---------------------------------------


    POTLOK:  cpu time      0.4552: real time      0.4563
    SETDIJ:  cpu time      1.7992: real time      1.8040
    TRIAL :  cpu time      1.7283: real time      1.7333
    CORREC:  cpu time     12.5760: real time     12.6150
    CHARGE:  cpu time      0.1384: real time      0.1388
    --------------------------------------------
      LOOP:  cpu time     16.6980: real time     16.7488

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1034641E-06  (-0.3443172E-06)
 number of electron     771.0000021 magnetization      -1.0000000
 augmentation part      164.2018458 magnetization      -0.0056675

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.26900258
  Ewald energy   TEWEN  =     -8343.83832755
  -Hartree energ DENC   =    -61444.52025042
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.26754388
  PAW double counting   =     84683.77929093   -92117.45409222
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21602.99846256
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.21845375 eV

  energy without entropy =    -1006.21845375  energy(sigma->0) =    -1006.21845375


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  36)  ---------------------------------------


    POTLOK:  cpu time      0.4327: real time      0.4348
    SETDIJ:  cpu time      1.7908: real time      1.7956
    TRIAL :  cpu time      1.7780: real time      1.7832
    CORREC:  cpu time      3.2120: real time      3.2208
    CHARGE:  cpu time      0.1422: real time      0.1425
    --------------------------------------------
      LOOP:  cpu time      7.3565: real time      7.3781

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5968468E-06  (-0.4809181E-05)
 number of electron     771.0000021 magnetization      -1.0000000
 augmentation part      164.2023331 magnetization      -0.0056733

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.26900258
  Ewald energy   TEWEN  =     -8343.83832755
  -Hartree energ DENC   =    -61444.45638255
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.26603244
  PAW double counting   =     84683.64179001   -92117.24069919
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.13671169
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.21845435 eV

  energy without entropy =    -1006.21845435  energy(sigma->0) =    -1006.21845435


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  37)  ---------------------------------------


    POTLOK:  cpu time      0.4521: real time      0.4532
    SETDIJ:  cpu time      1.9596: real time      1.9649
    TRIAL :  cpu time      1.7003: real time      1.7054
    CORREC:  cpu time      3.0731: real time      3.0816
    CHARGE:  cpu time      0.1445: real time      0.1448
    --------------------------------------------
      LOOP:  cpu time      7.3311: real time      7.3516

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3418230E-05  (-0.1972218E-06)
 number of electron     771.0000021 magnetization      -1.0000000
 augmentation part      164.2023668 magnetization      -0.0056740

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.26900258
  Ewald energy   TEWEN  =     -8343.83832755
  -Hartree energ DENC   =    -61444.55917290
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.27004127
  PAW double counting   =     84683.75949727   -92117.40657857
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21602.98976147
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.21845777 eV

  energy without entropy =    -1006.21845777  energy(sigma->0) =    -1006.21845777


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  38)  ---------------------------------------


    POTLOK:  cpu time      0.4455: real time      0.4468
    SETDIJ:  cpu time      1.7935: real time      1.7982
    TRIAL :  cpu time      1.7020: real time      1.7069
    CORREC:  cpu time      3.0868: real time      3.0944
    CHARGE:  cpu time      0.1380: real time      0.1384
    --------------------------------------------
      LOOP:  cpu time      7.1674: real time      7.1861

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6490154E-07  (-0.3151410E-06)
 number of electron     771.0000021 magnetization      -1.0000000
 augmentation part      164.2022947 magnetization      -0.0056724

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.26900258
  Ewald energy   TEWEN  =     -8343.83832755
  -Hartree energ DENC   =    -61444.57309098
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.27060717
  PAW double counting   =     84683.77487458   -92117.42664086
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21602.97172425
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.21845770 eV

  energy without entropy =    -1006.21845770  energy(sigma->0) =    -1006.21845770


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  39)  ---------------------------------------


    POTLOK:  cpu time      0.4249: real time      0.4259
    SETDIJ:  cpu time      1.7942: real time      1.7984
    TRIAL :  cpu time      1.8095: real time      1.8141
    CORREC:  cpu time      3.1661: real time      3.1738
    CHARGE:  cpu time      0.1389: real time      0.1392
    --------------------------------------------
      LOOP:  cpu time      7.3350: real time      7.3530

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2222077E-06  (-0.2415137E-06)
 number of electron     771.0000021 magnetization      -1.0000000
 augmentation part      164.2022839 magnetization      -0.0056721

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.26900258
  Ewald energy   TEWEN  =     -8343.83832755
  -Hartree energ DENC   =    -61444.57391232
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.27069876
  PAW double counting   =     84683.77449430   -92117.42230277
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21602.97495253
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.21845793 eV

  energy without entropy =    -1006.21845793  energy(sigma->0) =    -1006.21845793


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  40)  ---------------------------------------


    POTLOK:  cpu time      0.4269: real time      0.4279
    SETDIJ:  cpu time      1.8151: real time      1.8194
    TRIAL :  cpu time      1.7214: real time      1.7258
    CORREC:  cpu time      3.1340: real time      3.1416
    CHARGE:  cpu time      0.1597: real time      0.1601
    --------------------------------------------
      LOOP:  cpu time      7.2584: real time      7.2761

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1159788E-06  (-0.4730710E-06)
 number of electron     771.0000021 magnetization      -1.0000000
 augmentation part      164.2022212 magnetization      -0.0056700

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.26900258
  Ewald energy   TEWEN  =     -8343.83832755
  -Hartree energ DENC   =    -61444.57776446
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.27087306
  PAW double counting   =     84683.77842141   -92117.42633806
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21602.97116663
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.21845804 eV

  energy without entropy =    -1006.21845804  energy(sigma->0) =    -1006.21845804


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  41)  ---------------------------------------


    POTLOK:  cpu time      0.4518: real time      0.4528
    SETDIJ:  cpu time      1.8027: real time      1.8069
    TRIAL :  cpu time      1.6933: real time      1.6975
    CORREC:  cpu time      3.1093: real time      3.1169
    CHARGE:  cpu time      0.1602: real time      0.1606
    --------------------------------------------
      LOOP:  cpu time      7.2184: real time      7.2362

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2943270E-06  (-0.3331445E-06)
 number of electron     771.0000021 magnetization      -1.0000000
 augmentation part      164.2021737 magnetization      -0.0056672

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.26900258
  Ewald energy   TEWEN  =     -8343.83832755
  -Hartree energ DENC   =    -61444.58840786
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.27138396
  PAW double counting   =     84683.78873583   -92117.43497291
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21602.96271398
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.21845834 eV

  energy without entropy =    -1006.21845834  energy(sigma->0) =    -1006.21845834


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  42)  ---------------------------------------


    POTLOK:  cpu time      0.4547: real time      0.4558
    SETDIJ:  cpu time      1.8256: real time      1.8299
    TRIAL :  cpu time      1.6975: real time      1.7018
    CORREC:  cpu time      3.0627: real time      3.0702
    CHARGE:  cpu time      0.1383: real time      0.1386
    --------------------------------------------
      LOOP:  cpu time      7.1798: real time      7.1977

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2986926E-06  (-0.6920971E-06)
 number of electron     771.0000021 magnetization      -1.0000000
 augmentation part      164.2020604 magnetization      -0.0056586

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.26900258
  Ewald energy   TEWEN  =     -8343.83832755
  -Hartree energ DENC   =    -61444.58596786
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.27131667
  PAW double counting   =     84683.78563152   -92117.42854133
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21602.96841428
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.21845864 eV

  energy without entropy =    -1006.21845864  energy(sigma->0) =    -1006.21845864


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  43)  ---------------------------------------


    POTLOK:  cpu time      0.4271: real time      0.4281
    SETDIJ:  cpu time      1.7965: real time      1.8007
    TRIAL :  cpu time      1.8393: real time      1.8439
    CORREC:  cpu time      3.1313: real time      3.1397
    CHARGE:  cpu time      0.1385: real time      0.1389
    --------------------------------------------
      LOOP:  cpu time      7.3337: real time      7.3526

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7389026E-06  (-0.2911981E-06)
 number of electron     771.0000021 magnetization      -1.0000000
 augmentation part      164.2020728 magnetization      -0.0056594

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.26900258
  Ewald energy   TEWEN  =     -8343.83832755
  -Hartree energ DENC   =    -61444.59350066
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.27172901
  PAW double counting   =     84683.79332127   -92117.43068155
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21602.96684408
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.21845937 eV

  energy without entropy =    -1006.21845937  energy(sigma->0) =    -1006.21845937


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  44)  ---------------------------------------


    POTLOK:  cpu time      0.4223: real time      0.4233
    SETDIJ:  cpu time      1.8518: real time      1.8562
    TRIAL :  cpu time      1.7332: real time      1.7375
    CORREC:  cpu time      3.1481: real time      3.1558
    CHARGE:  cpu time      0.1383: real time      0.1386
    --------------------------------------------
      LOOP:  cpu time      7.2949: real time      7.3127

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1916051E-06  (-0.5039041E-06)
 number of electron     771.0000021 magnetization      -1.0000000
 augmentation part      164.2020106 magnetization      -0.0056574

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.26900258
  Ewald energy   TEWEN  =     -8343.83832755
  -Hartree energ DENC   =    -61444.60096515
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.27203632
  PAW double counting   =     84683.80202920   -92117.44150690
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21602.95756967
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.21845957 eV

  energy without entropy =    -1006.21845957  energy(sigma->0) =    -1006.21845957


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  45)  ---------------------------------------


    POTLOK:  cpu time      0.4267: real time      0.4277
    SETDIJ:  cpu time      1.8399: real time      1.8442
    TRIAL :  cpu time      1.7886: real time      1.7931
    CORREC:  cpu time      3.1165: real time      3.1241
    CHARGE:  cpu time      0.1380: real time      0.1383
    --------------------------------------------
      LOOP:  cpu time      7.3110: real time      7.3288

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5049078E-06  (-0.6921969E-05)
 number of electron     771.0000021 magnetization      -1.0000000
 augmentation part      164.2008895 magnetization      -0.0056089

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.26900258
  Ewald energy   TEWEN  =     -8343.83832755
  -Hartree energ DENC   =    -61444.60888697
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.27241121
  PAW double counting   =     84683.81228105   -92117.44939480
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21602.95238720
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.21846007 eV

  energy without entropy =    -1006.21846007  energy(sigma->0) =    -1006.21846007


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  46)  ---------------------------------------


    POTLOK:  cpu time      0.4341: real time      0.4351
    SETDIJ:  cpu time      1.8195: real time      1.8238
    TRIAL :  cpu time      1.7910: real time      1.7955
    CORREC:  cpu time      3.1054: real time      3.1130
    CHARGE:  cpu time      0.1385: real time      0.1388
    --------------------------------------------
      LOOP:  cpu time      7.2897: real time      7.3074

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2983361E-05  (-0.1970294E-05)
 number of electron     771.0000021 magnetization      -1.0000000
 augmentation part      164.2009939 magnetization      -0.0056095

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.26900258
  Ewald energy   TEWEN  =     -8343.83832755
  -Hartree energ DENC   =    -61444.67093121
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.27572139
  PAW double counting   =     84683.90411934   -92117.48386149
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21602.95102772
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.21846305 eV

  energy without entropy =    -1006.21846305  energy(sigma->0) =    -1006.21846305


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  47)  ---------------------------------------


    POTLOK:  cpu time      0.4242: real time      0.4252
    SETDIJ:  cpu time      1.8080: real time      1.8122
    TRIAL :  cpu time      1.8688: real time      1.8735
    CORREC:  cpu time      3.2165: real time      3.2244
    CHARGE:  cpu time      0.1481: real time      0.1485
    --------------------------------------------
      LOOP:  cpu time      7.4665: real time      7.4851

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1811146E-05  (-0.2321233E-06)
 number of electron     771.0000021 magnetization      -1.0000000
 augmentation part      164.2010412 magnetization      -0.0056064

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.26900258
  Ewald energy   TEWEN  =     -8343.83832755
  -Hartree energ DENC   =    -61444.69218675
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.27652252
  PAW double counting   =     84683.93092917   -92117.52143255
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21602.91981389
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.21846487 eV

  energy without entropy =    -1006.21846487  energy(sigma->0) =    -1006.21846487


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  48)  ---------------------------------------


    POTLOK:  cpu time      0.4990: real time      0.5002
    SETDIJ:  cpu time      1.8430: real time      1.8474
    TRIAL :  cpu time      1.7165: real time      1.7209
    CORREC:  cpu time      2.6446: real time      2.6508
    CHARGE:  cpu time      0.1523: real time      0.1526
    --------------------------------------------
      LOOP:  cpu time      6.8566: real time      6.8732

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3040768E-06  ( 0.6624980E-07)
 number of electron     771.0000021 magnetization      -1.0000000
 augmentation part      164.2009149 magnetization      -0.0055970

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.26900258
  Ewald energy   TEWEN  =     -8343.83832755
  -Hartree energ DENC   =    -61444.70437892
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.27693987
  PAW double counting   =     84683.95057165   -92117.54745399
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21602.90166042
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.21846517 eV

  energy without entropy =    -1006.21846517  energy(sigma->0) =    -1006.21846517


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  49)  ---------------------------------------


    POTLOK:  cpu time      0.4240: real time      0.4250
    SETDIJ:  cpu time      1.8274: real time      1.8317
    TRIAL :  cpu time      1.8390: real time      1.8437
    CORREC:  cpu time      2.6329: real time      2.6391
    CHARGE:  cpu time      0.1381: real time      0.1385
    --------------------------------------------
      LOOP:  cpu time      6.8629: real time      6.8793

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7871131E-06  ( 0.1694273E-06)
 number of electron     771.0000021 magnetization      -1.0000000
 augmentation part      164.2007768 magnetization      -0.0055888

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.26900258
  Ewald energy   TEWEN  =     -8343.83832755
  -Hartree energ DENC   =    -61444.68789866
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.27617348
  PAW double counting   =     84683.94528780   -92117.53454694
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21602.92499828
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.21846596 eV

  energy without entropy =    -1006.21846596  energy(sigma->0) =    -1006.21846596


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  50)  ---------------------------------------


    POTLOK:  cpu time      0.4217: real time      0.4227
    SETDIJ:  cpu time      1.8434: real time      1.8478
    TRIAL :  cpu time      1.8211: real time      1.8257
    CORREC:  cpu time      3.0742: real time      3.0817
    CHARGE:  cpu time      0.1383: real time      0.1386
    --------------------------------------------
      LOOP:  cpu time      7.3000: real time      7.3178

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1154796E-05  (-0.2616399E-06)
 number of electron     771.0000021 magnetization      -1.0000000
 augmentation part      164.2007393 magnetization      -0.0055890

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.26900258
  Ewald energy   TEWEN  =     -8343.83832755
  -Hartree energ DENC   =    -61444.67739604
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.27552654
  PAW double counting   =     84683.95902694   -92117.54387872
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21602.93926247
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.21846711 eV

  energy without entropy =    -1006.21846711  energy(sigma->0) =    -1006.21846711


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  51)  ---------------------------------------


    POTLOK:  cpu time      0.4259: real time      0.4269
    SETDIJ:  cpu time      1.8223: real time      1.8266
    TRIAL :  cpu time      1.7036: real time      1.7078
    CORREC:  cpu time      3.0939: real time      3.1015
    CHARGE:  cpu time      0.1659: real time      0.1663
    --------------------------------------------
      LOOP:  cpu time      7.2126: real time      7.2306

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3662426E-06  (-0.5607094E-07)
 number of electron     771.0000021 magnetization      -1.0000000
 augmentation part      164.2007239 magnetization      -0.0055910

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.26900258
  Ewald energy   TEWEN  =     -8343.83832755
  -Hartree energ DENC   =    -61444.68313498
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.27557663
  PAW double counting   =     84683.98461435   -92117.57254739
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21602.93049271
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.21846748 eV

  energy without entropy =    -1006.21846748  energy(sigma->0) =    -1006.21846748


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  52)  ---------------------------------------


    POTLOK:  cpu time      0.5068: real time      0.5080
    SETDIJ:  cpu time      1.8149: real time      1.8192
    TRIAL :  cpu time      1.6973: real time      1.7016
    CORREC:  cpu time      3.0883: real time      3.0959
    EDDIAG:  cpu time      0.5097: real time      0.5109
    CHARGE:  cpu time      0.1561: real time      0.1565
    --------------------------------------------
      LOOP:  cpu time      7.7745: real time      7.7934

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8702045E-08  (-0.1477427E-07)
 number of electron     771.0000021 magnetization      -1.0000000
 augmentation part      164.2007143 magnetization      -0.0055919

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.26900258
  Ewald energy   TEWEN  =     -8343.83832755
  -Hartree energ DENC   =    -61444.68395611
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.27557867
  PAW double counting   =     84683.98908056   -92117.57712544
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21602.92956180
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.21846749 eV

  energy without entropy =    -1006.21846749  energy(sigma->0) =    -1006.21846749


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   0.2283


 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 -85.3773       2 -52.8220       3 -52.0536       4 -52.8618       5 -53.2862
       6 -52.1448       7 -52.2680       8 -53.2842       9 -53.0740      10-104.4899
      11-105.4624      12-105.1808      13-105.1233      14-104.7359      15-104.7063
      16-104.4698      17-105.1891      18-105.5156      19-105.8408      20-104.6148
      21-106.0664      22-105.3279      23-104.4906      24 -85.6912      25 -85.5748
      26 -85.1680      27 -85.0003      28 -85.4084      29 -85.5142      30 -85.6044
      31 -84.3405      32 -85.0986      33 -84.9629      34 -84.4787      35 -84.7901
      36 -85.3511      37 -85.1037      38-124.7971      39-125.7955      40-124.2498
      41-125.3420      42-124.3060      43-124.2669      44-125.2288      45-125.5650
      46-125.4612      47-124.0901      48-125.5365      49-125.0886      50-125.2477
      51-125.5872      52-125.3188      53-124.7182      54-124.9313      55-125.8161
      56-122.4559      57-125.8135      58-124.6724      59-126.8089      60-123.6386
      61-123.6379      62-126.6335      63-123.8721      64-125.1358      65-122.4084
      66-124.5585      67-124.6902      68-122.4946      69-126.6847      70-125.8547
      71-125.8581      72-125.2481      73-125.6386      74-124.5929      75-123.8890
      76-125.0718      77-126.2711      78-125.0767      79-125.0605      80-125.5517
      81-124.9900      82-125.1957      83-125.1409      84-123.4805      85-125.8180
      86-123.5405      87-125.9977      88-123.8303      89-124.5762      90-125.6234
      91-126.2193      92-124.6186      93-124.7932      94-125.6086      95-125.4108
      96-125.0533      97-125.4837      98-125.3619      99-125.3832     100-124.5835
     101-125.0188     102-125.1880     103-125.1825     104-124.9467     105-125.6598
     106-125.2324     107-125.0748     108-124.8833     109-125.2512
 
 
 
 E-fermi :   1.7751     XC(G=0):  -6.9173     alpha+bet : -6.3357

 Fermi energy:         1.7750619807

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -139.2327      1.00000
      2    -139.2288      1.00000
      3    -139.0190      1.00000
      4    -138.8036      1.00000
      5    -138.7572      1.00000
      6    -138.2032      1.00000
      7    -138.0777      1.00000
      8    -137.9880      1.00000
      9    -112.6494      1.00000
     10    -106.8910      1.00000
     11    -106.6653      1.00000
     12    -106.3417      1.00000
     13    -106.2866      1.00000
     14    -106.1507      1.00000
     15    -106.0111      1.00000
     16    -106.0033      1.00000
     17    -105.9463      1.00000
     18    -105.5580      1.00000
     19    -105.5295      1.00000
     20    -105.4366      1.00000
     21    -105.3135      1.00000
     22    -105.3134      1.00000
     23    -105.2927      1.00000
     24     -93.4813      1.00000
     25     -93.4795      1.00000
     26     -93.4610      1.00000
     27     -93.4518      1.00000
     28     -93.4071      1.00000
     29     -93.4032      1.00000
     30     -93.2627      1.00000
     31     -93.2468      1.00000
     32     -93.1990      1.00000
     33     -93.0578      1.00000
     34     -93.0240      1.00000
     35     -93.0089      1.00000
     36     -92.9833      1.00000
     37     -92.9801      1.00000
     38     -92.9244      1.00000
     39     -92.4749      1.00000
     40     -92.4089      1.00000
     41     -92.3642      1.00000
     42     -92.3470      1.00000
     43     -92.3013      1.00000
     44     -92.2586      1.00000
     45     -92.2307      1.00000
     46     -92.1986      1.00000
     47     -92.1494      1.00000
     48     -68.5860      1.00000
     49     -68.5497      1.00000
     50     -68.5197      1.00000
     51     -66.6325      1.00000
     52     -66.6197      1.00000
     53     -66.6075      1.00000
     54     -66.4115      1.00000
     55     -66.3920      1.00000
     56     -66.3786      1.00000
     57     -66.0983      1.00000
     58     -66.0752      1.00000
     59     -66.0466      1.00000
     60     -66.0353      1.00000
     61     -66.0103      1.00000
     62     -65.9892      1.00000
     63     -65.9025      1.00000
     64     -65.8796      1.00000
     65     -65.8574      1.00000
     66     -65.7735      1.00000
     67     -65.7720      1.00000
     68     -65.7453      1.00000
     69     -65.7250      1.00000
     70     -65.7105      1.00000
     71     -65.7015      1.00000
     72     -65.7007      1.00000
     73     -65.6766      1.00000
     74     -65.6387      1.00000
     75     -65.3263      1.00000
     76     -65.3056      1.00000
     77     -65.3018      1.00000
     78     -65.2703      1.00000
     79     -65.2302      1.00000
     80     -65.2193      1.00000
     81     -65.1954      1.00000
     82     -65.1712      1.00000
     83     -65.1036      1.00000
     84     -65.0960      1.00000
     85     -65.0777      1.00000
     86     -65.0716      1.00000
     87     -65.0615      1.00000
     88     -65.0559      1.00000
     89     -65.0236      1.00000
     90     -64.9888      1.00000
     91     -64.9714      1.00000
     92     -64.9585      1.00000
     93     -25.4941      1.00000
     94     -25.3720      1.00000
     95     -25.2784      1.00000
     96     -24.5961      1.00000
     97     -24.5818      1.00000
     98     -24.5422      1.00000
     99     -24.4055      1.00000
    100     -24.3640      1.00000
    101     -24.3384      1.00000
    102     -24.2027      1.00000
    103     -24.1682      1.00000
    104     -24.1316      1.00000
    105     -23.8259      1.00000
    106     -23.6867      1.00000
    107     -23.2656      1.00000
    108     -22.9340      1.00000
    109     -22.8892      1.00000
    110     -22.8329      1.00000
    111     -22.6946      1.00000
    112     -22.6872      1.00000
    113     -22.5836      1.00000
    114     -22.4912      1.00000
    115     -22.4573      1.00000
    116     -22.4275      1.00000
    117     -22.3761      1.00000
    118     -22.3411      1.00000
    119     -22.2559      1.00000
    120     -22.2534      1.00000
    121     -22.1899      1.00000
    122     -22.1555      1.00000
    123     -22.1450      1.00000
    124     -22.0818      1.00000
    125     -22.0588      1.00000
    126     -22.0505      1.00000
    127     -22.0223      1.00000
    128     -21.9874      1.00000
    129     -21.9478      1.00000
    130     -21.9262      1.00000
    131     -21.9097      1.00000
    132     -21.8574      1.00000
    133     -21.8317      1.00000
    134     -21.8209      1.00000
    135     -21.7933      1.00000
    136     -21.7180      1.00000
    137     -21.7157      1.00000
    138     -21.6820      1.00000
    139     -21.6063      1.00000
    140     -21.5895      1.00000
    141     -21.5260      1.00000
    142     -21.5143      1.00000
    143     -21.4403      1.00000
    144     -21.4248      1.00000
    145     -21.3630      1.00000
    146     -21.3171      1.00000
    147     -21.2518      1.00000
    148     -21.2328      1.00000
    149     -21.1349      1.00000
    150     -20.9622      1.00000
    151     -20.6874      1.00000
    152     -20.6633      1.00000
    153     -20.5623      1.00000
    154     -20.4960      1.00000
    155     -20.4734      1.00000
    156     -20.4347      1.00000
    157     -20.2122      1.00000
    158     -20.1940      1.00000
    159     -20.1196      1.00000
    160     -19.8625      1.00000
    161     -19.8087      1.00000
    162     -18.5783      1.00000
    163     -18.5386      1.00000
    164     -18.4761      1.00000
    165     -13.8816      1.00000
    166     -13.5551      1.00000
    167     -13.4165      1.00000
    168     -12.6634      1.00000
    169     -12.5170      1.00000
    170     -12.4159      1.00000
    171     -12.2445      1.00000
    172     -11.7385      1.00000
    173     -11.6267      1.00000
    174     -11.5616      1.00000
    175     -11.4706      1.00000
    176     -11.3383      1.00000
    177     -11.2135      1.00000
    178     -10.9150      1.00000
    179     -10.8290      1.00000
    180     -10.6040      1.00000
    181     -10.4974      1.00000
    182     -10.4207      1.00000
    183     -10.2153      1.00000
    184     -10.0897      1.00000
    185     -10.0344      1.00000
    186     -10.0168      1.00000
    187      -9.9449      1.00000
    188      -9.8760      1.00000
    189      -9.8194      1.00000
    190      -9.7362      1.00000
    191      -9.6984      1.00000
    192      -9.6413      1.00000
    193      -9.5626      1.00000
    194      -9.5097      1.00000
    195      -9.4521      1.00000
    196      -9.4092      1.00000
    197      -9.2891      1.00000
    198      -9.2610      1.00000
    199      -9.1673      1.00000
    200      -9.1529      1.00000
    201      -9.0569      1.00000
    202      -9.0253      1.00000
    203      -8.9841      1.00000
    204      -8.9585      1.00000
    205      -8.8376      1.00000
    206      -8.7832      1.00000
    207      -8.7061      1.00000
    208      -8.6619      1.00000
    209      -8.6152      1.00000
    210      -8.5992      1.00000
    211      -8.5903      1.00000
    212      -8.5436      1.00000
    213      -8.5209      1.00000
    214      -8.4931      1.00000
    215      -8.4235      1.00000
    216      -8.3154      1.00000
    217      -8.2367      1.00000
    218      -8.1775      1.00000
    219      -8.0171      1.00000
    220      -7.7890      1.00000
    221      -7.7411      1.00000
    222      -7.7069      1.00000
    223      -7.5658      1.00000
    224      -7.4736      1.00000
    225      -7.3897      1.00000
    226      -7.2965      1.00000
    227      -7.2516      1.00000
    228      -7.1699      1.00000
    229      -7.1477      1.00000
    230      -7.0279      1.00000
    231      -6.9150      1.00000
    232      -6.8753      1.00000
    233      -6.8550      1.00000
    234      -6.7596      1.00000
    235      -6.7369      1.00000
    236      -6.6570      1.00000
    237      -6.5679      1.00000
    238      -6.5659      1.00000
    239      -6.5417      1.00000
    240      -6.5248      1.00000
    241      -6.5004      1.00000
    242      -6.4382      1.00000
    243      -6.4123      1.00000
    244      -6.3891      1.00000
    245      -6.3765      1.00000
    246      -6.3527      1.00000
    247      -6.3334      1.00000
    248      -6.2951      1.00000
    249      -6.2737      1.00000
    250      -6.2514      1.00000
    251      -6.2483      1.00000
    252      -6.2108      1.00000
    253      -6.1933      1.00000
    254      -6.1450      1.00000
    255      -6.1351      1.00000
    256      -6.0996      1.00000
    257      -6.0623      1.00000
    258      -6.0032      1.00000
    259      -5.9830      1.00000
    260      -5.9498      1.00000
    261      -5.9353      1.00000
    262      -5.8859      1.00000
    263      -5.8122      1.00000
    264      -5.7386      1.00000
    265      -5.7183      1.00000
    266      -5.6930      1.00000
    267      -5.6792      1.00000
    268      -5.6696      1.00000
    269      -5.6429      1.00000
    270      -5.6016      1.00000
    271      -5.5346      1.00000
    272      -5.5108      1.00000
    273      -5.4737      1.00000
    274      -5.4429      1.00000
    275      -5.3361      1.00000
    276      -5.2947      1.00000
    277      -5.2613      1.00000
    278      -5.2269      1.00000
    279      -5.1796      1.00000
    280      -5.1550      1.00000
    281      -5.1397      1.00000
    282      -5.1184      1.00000
    283      -5.0755      1.00000
    284      -5.0673      1.00000
    285      -5.0394      1.00000
    286      -5.0213      1.00000
    287      -4.9984      1.00000
    288      -4.9492      1.00000
    289      -4.9356      1.00000
    290      -4.9284      1.00000
    291      -4.8821      1.00000
    292      -4.8686      1.00000
    293      -4.8491      1.00000
    294      -4.8124      1.00000
    295      -4.7975      1.00000
    296      -4.7731      1.00000
    297      -4.7580      1.00000
    298      -4.7132      1.00000
    299      -4.6874      1.00000
    300      -4.6299      1.00000
    301      -4.6161      1.00000
    302      -4.5991      1.00000
    303      -4.5656      1.00000
    304      -4.5510      1.00000
    305      -4.5276      1.00000
    306      -4.5198      1.00000
    307      -4.4753      1.00000
    308      -4.4636      1.00000
    309      -4.4437      1.00000
    310      -4.4356      1.00000
    311      -4.4084      1.00000
    312      -4.3962      1.00000
    313      -4.3632      1.00000
    314      -4.3282      1.00000
    315      -4.3032      1.00000
    316      -4.2408      1.00000
    317      -4.2228      1.00000
    318      -4.2202      1.00000
    319      -4.1577      1.00000
    320      -4.1297      1.00000
    321      -4.1193      1.00000
    322      -4.0783      1.00000
    323      -4.0651      1.00000
    324      -4.0569      1.00000
    325      -4.0253      1.00000
    326      -3.9915      1.00000
    327      -3.9766      1.00000
    328      -3.9548      1.00000
    329      -3.9383      1.00000
    330      -3.9214      1.00000
    331      -3.9093      1.00000
    332      -3.8901      1.00000
    333      -3.8679      1.00000
    334      -3.8518      1.00000
    335      -3.8241      1.00000
    336      -3.8014      1.00000
    337      -3.7699      1.00000
    338      -3.7347      1.00000
    339      -3.7254      1.00000
    340      -3.6555      1.00000
    341      -3.6370      1.00000
    342      -3.6314      1.00000
    343      -3.6124      1.00000
    344      -3.6000      1.00000
    345      -3.5666      1.00000
    346      -3.5353      1.00000
    347      -3.5053      1.00000
    348      -3.4907      1.00000
    349      -3.4510      1.00000
    350      -3.4367      1.00000
    351      -3.4086      1.00000
    352      -3.3861      1.00000
    353      -3.3240      1.00000
    354      -3.2904      1.00000
    355      -3.2827      1.00000
    356      -3.2477      1.00000
    357      -3.2164      1.00000
    358      -3.2064      1.00000
    359      -3.1444      1.00000
    360      -3.1235      1.00000
    361      -3.1099      1.00000
    362      -3.0856      1.00000
    363      -3.0397      1.00000
    364      -3.0266      1.00000
    365      -3.0154      1.00000
    366      -2.9722      1.00000
    367      -2.9488      1.00000
    368      -2.9325      1.00000
    369      -2.8813      1.00000
    370      -2.8216      1.00000
    371      -2.8013      1.00000
    372      -2.7308      1.00000
    373      -2.5452      1.00000
    374      -2.4668      1.00000
    375      -2.2876      1.00000
    376      -2.2145      1.00000
    377      -2.1582      1.00000
    378      -2.0554      1.00000
    379      -2.0171      1.00000
    380      -1.9657      1.00000
    381       0.8220      1.00000
    382       0.8628      1.00000
    383       0.8683      1.00000
    384       0.9115      1.00000
    385       1.0635      1.00000
    386       2.8553      0.00000
    387       3.7309      0.00000
    388       4.3665      0.00000
    389       4.4821      0.00000
    390       4.8972      0.00000
    391       4.9945      0.00000
    392       5.0418      0.00000
    393       5.0944      0.00000
    394       5.1659      0.00000
    395       5.4582      0.00000
    396       5.5316      0.00000
    397       5.6351      0.00000
    398       5.7292      0.00000
    399       5.7727      0.00000
    400       5.8323      0.00000
    401       5.9166      0.00000
    402       5.9218      0.00000
    403       5.9797      0.00000
    404       6.0172      0.00000
    405       6.0486      0.00000
    406       6.0862      0.00000
    407       6.2226      0.00000
    408       6.2840      0.00000
    409       6.4897      0.00000
    410       6.5227      0.00000
    411       6.5414      0.00000
    412       6.6114      0.00000
    413       6.6745      0.00000
    414       6.7159      0.00000
    415       6.7501      0.00000
    416       6.7865      0.00000
    417       6.8436      0.00000
    418       6.8717      0.00000
    419       6.8910      0.00000
    420       6.9124      0.00000
    421       6.9281      0.00000
    422       6.9863      0.00000
    423       7.0118      0.00000
    424       7.0350      0.00000
    425       7.0568      0.00000
    426       7.1019      0.00000
    427       7.1329      0.00000
    428       7.1467      0.00000
    429       7.1884      0.00000
    430       7.2048      0.00000
    431       7.2251      0.00000
    432       7.2509      0.00000
    433       7.3040      0.00000
    434       7.3131      0.00000
    435       7.3317      0.00000
    436       7.3614      0.00000
    437       7.3691      0.00000
    438       7.3976      0.00000
    439       7.4582      0.00000
    440       7.4704      0.00000
    441       7.4901      0.00000
    442       7.5026      0.00000
    443       7.5333      0.00000
    444       7.5882      0.00000
    445       7.6036      0.00000
    446       7.6156      0.00000
    447       7.6484      0.00000
    448       7.6555      0.00000
    449       7.7227      0.00000
    450       7.7489      0.00000
    451       7.7885      0.00000
    452       7.7919      0.00000
    453       7.8203      0.00000
    454       7.8468      0.00000
    455       7.8656      0.00000
    456       7.9255      0.00000
    457       7.9335      0.00000
    458       7.9587      0.00000
    459       7.9988      0.00000
    460       8.0193      0.00000
    461       8.0425      0.00000
    462       8.0679      0.00000
    463       8.0708      0.00000
    464       8.1055      0.00000
    465       8.1255      0.00000
    466       8.1782      0.00000
    467       8.2049      0.00000
    468       8.2317      0.00000
    469       8.2604      0.00000
    470       8.2973      0.00000
    471       8.3147      0.00000
    472       8.3479      0.00000
    473       8.3762      0.00000
    474       8.3938      0.00000
    475       8.4240      0.00000
    476       8.4412      0.00000
    477       8.4915      0.00000
    478       8.5120      0.00000
    479       8.5475      0.00000
    480       8.5940      0.00000
    481       8.6246      0.00000
    482       8.6434      0.00000
    483       8.6709      0.00000
    484       8.7102      0.00000
    485       8.7386      0.00000
    486       8.7502      0.00000
    487       8.7805      0.00000
    488       8.8424      0.00000
    489       8.8476      0.00000
    490       8.9251      0.00000
    491       8.9321      0.00000
    492       8.9930      0.00000
    493       9.0073      0.00000
    494       9.0269      0.00000
    495       9.0588      0.00000
    496       9.0998      0.00000
    497       9.1114      0.00000
    498       9.1261      0.00000
    499       9.1566      0.00000
    500       9.1772      0.00000
    501       9.2054      0.00000
    502       9.2733      0.00000
    503       9.2806      0.00000
    504       9.3280      0.00000
    505       9.3774      0.00000
    506       9.3865      0.00000
    507       9.4015      0.00000
    508       9.4677      0.00000
    509       9.4738      0.00000
    510       9.5334      0.00000
    511       9.5610      0.00000
    512       9.5981      0.00000
    513       9.6572      0.00000
    514       9.6719      0.00000
    515       9.6841      0.00000
    516       9.7425      0.00000
    517       9.7984      0.00000
    518       9.8236      0.00000
    519       9.8859      0.00000
    520       9.9027      0.00000
 Fermi energy:         1.7750619807

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -139.2326      1.00000
      2    -139.2288      1.00000
      3    -139.0190      1.00000
      4    -138.8046      1.00000
      5    -138.7572      1.00000
      6    -138.2032      1.00000
      7    -138.0778      1.00000
      8    -137.9881      1.00000
      9    -112.7045      1.00000
     10    -106.8911      1.00000
     11    -106.6654      1.00000
     12    -106.3417      1.00000
     13    -106.2866      1.00000
     14    -106.1510      1.00000
     15    -106.0111      1.00000
     16    -106.0034      1.00000
     17    -105.9464      1.00000
     18    -105.5580      1.00000
     19    -105.5295      1.00000
     20    -105.4366      1.00000
     21    -105.3135      1.00000
     22    -105.3134      1.00000
     23    -105.2927      1.00000
     24     -93.4814      1.00000
     25     -93.4796      1.00000
     26     -93.4610      1.00000
     27     -93.4519      1.00000
     28     -93.4072      1.00000
     29     -93.4033      1.00000
     30     -93.2627      1.00000
     31     -93.2468      1.00000
     32     -93.1990      1.00000
     33     -93.0579      1.00000
     34     -93.0245      1.00000
     35     -93.0089      1.00000
     36     -92.9833      1.00000
     37     -92.9798      1.00000
     38     -92.9244      1.00000
     39     -92.4750      1.00000
     40     -92.4089      1.00000
     41     -92.3642      1.00000
     42     -92.3470      1.00000
     43     -92.3014      1.00000
     44     -92.2586      1.00000
     45     -92.2307      1.00000
     46     -92.1985      1.00000
     47     -92.1494      1.00000
     48     -68.6478      1.00000
     49     -68.6351      1.00000
     50     -68.5814      1.00000
     51     -66.6325      1.00000
     52     -66.6198      1.00000
     53     -66.6076      1.00000
     54     -66.4115      1.00000
     55     -66.3920      1.00000
     56     -66.3786      1.00000
     57     -66.0983      1.00000
     58     -66.0752      1.00000
     59     -66.0467      1.00000
     60     -66.0353      1.00000
     61     -66.0104      1.00000
     62     -65.9893      1.00000
     63     -65.9030      1.00000
     64     -65.8800      1.00000
     65     -65.8580      1.00000
     66     -65.7735      1.00000
     67     -65.7720      1.00000
     68     -65.7453      1.00000
     69     -65.7250      1.00000
     70     -65.7106      1.00000
     71     -65.7016      1.00000
     72     -65.7007      1.00000
     73     -65.6768      1.00000
     74     -65.6388      1.00000
     75     -65.3263      1.00000
     76     -65.3056      1.00000
     77     -65.3018      1.00000
     78     -65.2703      1.00000
     79     -65.2302      1.00000
     80     -65.2194      1.00000
     81     -65.1954      1.00000
     82     -65.1713      1.00000
     83     -65.1036      1.00000
     84     -65.0960      1.00000
     85     -65.0777      1.00000
     86     -65.0716      1.00000
     87     -65.0615      1.00000
     88     -65.0559      1.00000
     89     -65.0236      1.00000
     90     -64.9888      1.00000
     91     -64.9714      1.00000
     92     -64.9585      1.00000
     93     -25.4942      1.00000
     94     -25.3720      1.00000
     95     -25.2788      1.00000
     96     -24.5973      1.00000
     97     -24.5843      1.00000
     98     -24.5432      1.00000
     99     -24.4059      1.00000
    100     -24.3644      1.00000
    101     -24.3389      1.00000
    102     -24.2031      1.00000
    103     -24.1683      1.00000
    104     -24.1322      1.00000
    105     -23.8263      1.00000
    106     -23.6872      1.00000
    107     -23.2663      1.00000
    108     -22.9356      1.00000
    109     -22.8900      1.00000
    110     -22.8337      1.00000
    111     -22.6955      1.00000
    112     -22.6878      1.00000
    113     -22.5838      1.00000
    114     -22.4936      1.00000
    115     -22.4576      1.00000
    116     -22.4292      1.00000
    117     -22.3765      1.00000
    118     -22.3414      1.00000
    119     -22.2595      1.00000
    120     -22.2547      1.00000
    121     -22.1907      1.00000
    122     -22.1560      1.00000
    123     -22.1455      1.00000
    124     -22.0820      1.00000
    125     -22.0590      1.00000
    126     -22.0508      1.00000
    127     -22.0231      1.00000
    128     -21.9905      1.00000
    129     -21.9504      1.00000
    130     -21.9279      1.00000
    131     -21.9145      1.00000
    132     -21.8584      1.00000
    133     -21.8349      1.00000
    134     -21.8222      1.00000
    135     -21.7944      1.00000
    136     -21.7182      1.00000
    137     -21.7159      1.00000
    138     -21.6821      1.00000
    139     -21.6086      1.00000
    140     -21.5896      1.00000
    141     -21.5261      1.00000
    142     -21.5143      1.00000
    143     -21.4425      1.00000
    144     -21.4272      1.00000
    145     -21.3642      1.00000
    146     -21.3175      1.00000
    147     -21.2522      1.00000
    148     -21.2349      1.00000
    149     -21.1364      1.00000
    150     -21.0043      1.00000
    151     -20.6956      1.00000
    152     -20.6650      1.00000
    153     -20.5633      1.00000
    154     -20.5142      1.00000
    155     -20.4735      1.00000
    156     -20.4349      1.00000
    157     -20.2128      1.00000
    158     -20.1944      1.00000
    159     -20.1196      1.00000
    160     -19.8631      1.00000
    161     -19.8090      1.00000
    162     -18.5782      1.00000
    163     -18.5386      1.00000
    164     -18.4761      1.00000
    165     -13.8820      1.00000
    166     -13.5561      1.00000
    167     -13.4167      1.00000
    168     -12.6639      1.00000
    169     -12.5183      1.00000
    170     -12.4169      1.00000
    171     -12.2455      1.00000
    172     -11.7393      1.00000
    173     -11.6290      1.00000
    174     -11.5624      1.00000
    175     -11.4709      1.00000
    176     -11.3395      1.00000
    177     -11.2145      1.00000
    178     -10.9163      1.00000
    179     -10.8299      1.00000
    180     -10.6049      1.00000
    181     -10.4991      1.00000
    182     -10.4212      1.00000
    183     -10.2170      1.00000
    184     -10.0912      1.00000
    185     -10.0349      1.00000
    186     -10.0177      1.00000
    187      -9.9454      1.00000
    188      -9.8764      1.00000
    189      -9.8198      1.00000
    190      -9.7367      1.00000
    191      -9.6993      1.00000
    192      -9.6422      1.00000
    193      -9.5644      1.00000
    194      -9.5107      1.00000
    195      -9.4532      1.00000
    196      -9.4105      1.00000
    197      -9.2897      1.00000
    198      -9.2630      1.00000
    199      -9.1678      1.00000
    200      -9.1537      1.00000
    201      -9.0575      1.00000
    202      -9.0258      1.00000
    203      -8.9847      1.00000
    204      -8.9594      1.00000
    205      -8.8389      1.00000
    206      -8.7837      1.00000
    207      -8.7069      1.00000
    208      -8.6638      1.00000
    209      -8.6166      1.00000
    210      -8.6003      1.00000
    211      -8.5909      1.00000
    212      -8.5440      1.00000
    213      -8.5228      1.00000
    214      -8.4945      1.00000
    215      -8.4245      1.00000
    216      -8.3167      1.00000
    217      -8.2374      1.00000
    218      -8.1783      1.00000
    219      -8.0190      1.00000
    220      -7.7899      1.00000
    221      -7.7431      1.00000
    222      -7.7081      1.00000
    223      -7.5724      1.00000
    224      -7.4784      1.00000
    225      -7.3898      1.00000
    226      -7.2976      1.00000
    227      -7.2525      1.00000
    228      -7.1912      1.00000
    229      -7.1502      1.00000
    230      -7.0313      1.00000
    231      -6.9161      1.00000
    232      -6.8768      1.00000
    233      -6.8561      1.00000
    234      -6.7618      1.00000
    235      -6.7391      1.00000
    236      -6.6582      1.00000
    237      -6.5685      1.00000
    238      -6.5667      1.00000
    239      -6.5428      1.00000
    240      -6.5258      1.00000
    241      -6.5016      1.00000
    242      -6.4391      1.00000
    243      -6.4129      1.00000
    244      -6.3908      1.00000
    245      -6.3783      1.00000
    246      -6.3545      1.00000
    247      -6.3340      1.00000
    248      -6.2959      1.00000
    249      -6.2743      1.00000
    250      -6.2524      1.00000
    251      -6.2502      1.00000
    252      -6.2114      1.00000
    253      -6.1941      1.00000
    254      -6.1473      1.00000
    255      -6.1370      1.00000
    256      -6.1008      1.00000
    257      -6.0652      1.00000
    258      -6.0059      1.00000
    259      -5.9850      1.00000
    260      -5.9509      1.00000
    261      -5.9417      1.00000
    262      -5.8870      1.00000
    263      -5.8154      1.00000
    264      -5.7427      1.00000
    265      -5.7287      1.00000
    266      -5.7106      1.00000
    267      -5.6814      1.00000
    268      -5.6726      1.00000
    269      -5.6560      1.00000
    270      -5.6037      1.00000
    271      -5.5357      1.00000
    272      -5.5114      1.00000
    273      -5.4760      1.00000
    274      -5.4443      1.00000
    275      -5.3386      1.00000
    276      -5.2951      1.00000
    277      -5.2642      1.00000
    278      -5.2276      1.00000
    279      -5.1818      1.00000
    280      -5.1573      1.00000
    281      -5.1416      1.00000
    282      -5.1230      1.00000
    283      -5.0783      1.00000
    284      -5.0686      1.00000
    285      -5.0473      1.00000
    286      -5.0228      1.00000
    287      -5.0051      1.00000
    288      -4.9499      1.00000
    289      -4.9396      1.00000
    290      -4.9302      1.00000
    291      -4.8834      1.00000
    292      -4.8743      1.00000
    293      -4.8506      1.00000
    294      -4.8177      1.00000
    295      -4.8002      1.00000
    296      -4.7771      1.00000
    297      -4.7611      1.00000
    298      -4.7142      1.00000
    299      -4.7028      1.00000
    300      -4.6579      1.00000
    301      -4.6247      1.00000
    302      -4.6055      1.00000
    303      -4.5674      1.00000
    304      -4.5532      1.00000
    305      -4.5282      1.00000
    306      -4.5203      1.00000
    307      -4.4758      1.00000
    308      -4.4653      1.00000
    309      -4.4448      1.00000
    310      -4.4363      1.00000
    311      -4.4108      1.00000
    312      -4.3968      1.00000
    313      -4.3640      1.00000
    314      -4.3288      1.00000
    315      -4.3053      1.00000
    316      -4.2433      1.00000
    317      -4.2262      1.00000
    318      -4.2230      1.00000
    319      -4.1610      1.00000
    320      -4.1358      1.00000
    321      -4.1214      1.00000
    322      -4.0816      1.00000
    323      -4.0667      1.00000
    324      -4.0584      1.00000
    325      -4.0282      1.00000
    326      -3.9924      1.00000
    327      -3.9772      1.00000
    328      -3.9575      1.00000
    329      -3.9410      1.00000
    330      -3.9222      1.00000
    331      -3.9107      1.00000
    332      -3.8918      1.00000
    333      -3.8694      1.00000
    334      -3.8542      1.00000
    335      -3.8254      1.00000
    336      -3.8022      1.00000
    337      -3.7731      1.00000
    338      -3.7359      1.00000
    339      -3.7264      1.00000
    340      -3.6564      1.00000
    341      -3.6418      1.00000
    342      -3.6321      1.00000
    343      -3.6128      1.00000
    344      -3.6018      1.00000
    345      -3.5715      1.00000
    346      -3.5365      1.00000
    347      -3.5119      1.00000
    348      -3.4917      1.00000
    349      -3.4549      1.00000
    350      -3.4378      1.00000
    351      -3.4103      1.00000
    352      -3.3883      1.00000
    353      -3.3263      1.00000
    354      -3.2930      1.00000
    355      -3.2830      1.00000
    356      -3.2508      1.00000
    357      -3.2175      1.00000
    358      -3.2079      1.00000
    359      -3.1468      1.00000
    360      -3.1277      1.00000
    361      -3.1130      1.00000
    362      -3.0882      1.00000
    363      -3.0410      1.00000
    364      -3.0286      1.00000
    365      -3.0162      1.00000
    366      -2.9729      1.00000
    367      -2.9506      1.00000
    368      -2.9350      1.00000
    369      -2.8849      1.00000
    370      -2.8223      1.00000
    371      -2.8026      1.00000
    372      -2.7317      1.00000
    373      -2.5462      1.00000
    374      -2.4673      1.00000
    375      -2.2878      1.00000
    376      -2.2145      1.00000
    377      -2.1584      1.00000
    378      -2.0555      1.00000
    379      -2.0172      1.00000
    380      -1.9657      1.00000
    381       0.6453      1.00000
    382       0.6665      1.00000
    383       0.6920      1.00000
    384       0.7161      1.00000
    385       0.7362      1.00000
    386       1.5323      1.00000
    387       3.6262      0.00000
    388       4.3425      0.00000
    389       4.4515      0.00000
    390       4.7469      0.00000
    391       4.9196      0.00000
    392       5.0134      0.00000
    393       5.0420      0.00000
    394       5.0926      0.00000
    395       5.4189      0.00000
    396       5.4716      0.00000
    397       5.4789      0.00000
    398       5.5596      0.00000
    399       5.7502      0.00000
    400       5.7743      0.00000
    401       5.9007      0.00000
    402       5.9103      0.00000
    403       5.9654      0.00000
    404       6.0133      0.00000
    405       6.0431      0.00000
    406       6.0762      0.00000
    407       6.2112      0.00000
    408       6.2365      0.00000
    409       6.4133      0.00000
    410       6.4313      0.00000
    411       6.4991      0.00000
    412       6.5715      0.00000
    413       6.6063      0.00000
    414       6.6703      0.00000
    415       6.7288      0.00000
    416       6.7793      0.00000
    417       6.8198      0.00000
    418       6.8629      0.00000
    419       6.8642      0.00000
    420       6.8986      0.00000
    421       6.9116      0.00000
    422       6.9741      0.00000
    423       6.9916      0.00000
    424       7.0217      0.00000
    425       7.0424      0.00000
    426       7.0864      0.00000
    427       7.1186      0.00000
    428       7.1371      0.00000
    429       7.1687      0.00000
    430       7.1921      0.00000
    431       7.2086      0.00000
    432       7.2336      0.00000
    433       7.2797      0.00000
    434       7.2964      0.00000
    435       7.3239      0.00000
    436       7.3455      0.00000
    437       7.3603      0.00000
    438       7.3859      0.00000
    439       7.4422      0.00000
    440       7.4652      0.00000
    441       7.4699      0.00000
    442       7.4946      0.00000
    443       7.5172      0.00000
    444       7.5582      0.00000
    445       7.5894      0.00000
    446       7.6096      0.00000
    447       7.6329      0.00000
    448       7.6450      0.00000
    449       7.7106      0.00000
    450       7.7291      0.00000
    451       7.7756      0.00000
    452       7.7785      0.00000
    453       7.8134      0.00000
    454       7.8342      0.00000
    455       7.8612      0.00000
    456       7.8925      0.00000
    457       7.9287      0.00000
    458       7.9415      0.00000
    459       7.9886      0.00000
    460       7.9917      0.00000
    461       8.0278      0.00000
    462       8.0415      0.00000
    463       8.0562      0.00000
    464       8.0909      0.00000
    465       8.0981      0.00000
    466       8.1679      0.00000
    467       8.1987      0.00000
    468       8.2205      0.00000
    469       8.2464      0.00000
    470       8.2807      0.00000
    471       8.2978      0.00000
    472       8.3272      0.00000
    473       8.3470      0.00000
    474       8.3827      0.00000
    475       8.4049      0.00000
    476       8.4353      0.00000
    477       8.4801      0.00000
    478       8.5036      0.00000
    479       8.5293      0.00000
    480       8.5876      0.00000
    481       8.6045      0.00000
    482       8.6360      0.00000
    483       8.6548      0.00000
    484       8.6853      0.00000
    485       8.7290      0.00000
    486       8.7391      0.00000
    487       8.7674      0.00000
    488       8.8335      0.00000
    489       8.8372      0.00000
    490       8.9097      0.00000
    491       8.9207      0.00000
    492       8.9734      0.00000
    493       8.9964      0.00000
    494       9.0121      0.00000
    495       9.0452      0.00000
    496       9.0835      0.00000
    497       9.0947      0.00000
    498       9.1178      0.00000
    499       9.1476      0.00000
    500       9.1706      0.00000
    501       9.1992      0.00000
    502       9.2621      0.00000
    503       9.2769      0.00000
    504       9.3124      0.00000
    505       9.3673      0.00000
    506       9.3758      0.00000
    507       9.3861      0.00000
    508       9.4628      0.00000
    509       9.4687      0.00000
    510       9.5263      0.00000
    511       9.5478      0.00000
    512       9.5916      0.00000
    513       9.6514      0.00000
    514       9.6666      0.00000
    515       9.6717      0.00000
    516       9.7227      0.00000
    517       9.7956      0.00000
    518       9.8077      0.00000
    519       9.8803      0.00000
    520       9.8982      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
-79.967  15.780 -16.166  -0.004   0.018   0.025  -0.003   0.016
 15.780   3.760  -6.490   0.000  -0.003  -0.003  -0.000  -0.002
-16.166  -6.490  15.913   0.004   0.017  -0.021   0.002   0.012
 -0.004   0.000   0.004 -72.347   0.003   0.008 -63.101   0.005
  0.018  -0.003   0.017   0.003 -72.335   0.010   0.005 -63.085
  0.025  -0.003  -0.021   0.008   0.010 -72.343   0.004   0.001
 -0.003  -0.000   0.002 -63.101   0.005   0.004 -55.084   0.006
  0.016  -0.002   0.012   0.005 -63.085   0.001   0.006 -55.067
  0.021  -0.002  -0.013   0.004   0.001 -63.086   0.002  -0.005
  0.001   0.002  -0.008   9.142  -0.019   0.028   5.507  -0.021
  0.013   0.001  -0.008  -0.019   9.088   0.082  -0.021   5.447
  0.005  -0.006   0.030   0.028   0.082   9.029   0.031   0.090
  0.007  -0.015   0.016   0.038  -0.003  -0.002   0.036  -0.003
  0.005   0.010  -0.012   0.003  -0.002  -0.003   0.002  -0.002
  0.006  -0.000  -0.002   0.006   0.003  -0.023   0.005   0.001
  0.006  -0.043   0.049  -0.003   0.028   0.016  -0.003   0.026
  0.005   0.030  -0.035   0.010   0.007   0.029   0.010   0.006
 -0.027   0.007   0.030  -0.022   0.002   0.002  -0.019   0.001
  0.011  -0.004  -0.020  -0.005   0.002   0.002  -0.004   0.001
 -0.005   0.000   0.003  -0.002  -0.005   0.014  -0.002  -0.005
 -0.068   0.020   0.086   0.002  -0.018  -0.011   0.001  -0.016
  0.041  -0.013  -0.059  -0.004  -0.003  -0.019  -0.003  -0.002
  0.044   0.018  -0.009  -0.013  -0.001   0.004  -0.016  -0.001
 -0.027  -0.013   0.007   0.015   0.003  -0.001   0.014   0.003
  0.004   0.001  -0.000  -0.003   0.016   0.006  -0.004   0.016
  0.126   0.054  -0.029  -0.001  -0.015   0.020  -0.001  -0.017
 -0.084  -0.039   0.020  -0.004   0.002  -0.013  -0.005   0.002
  0.002   0.001  -0.002   0.016   0.005  -0.012   0.012   0.003
 -0.001  -0.001  -0.001  -0.017  -0.010   0.012  -0.013  -0.007
  0.001   0.000  -0.002   0.005   0.007  -0.000   0.004   0.006
 -0.002  -0.001  -0.000  -0.005  -0.005   0.021  -0.004  -0.003
 -0.002  -0.001  -0.000  -0.000  -0.025   0.003  -0.000  -0.019
  0.003   0.002   0.001  -0.001   0.023  -0.031  -0.001   0.017
 -0.002  -0.001   0.001   0.004  -0.006   0.024   0.003  -0.004
 -0.005  -0.002  -0.002  -0.020  -0.013   0.021  -0.026  -0.012
  0.003  -0.000   0.001   0.017   0.018  -0.027   0.024   0.020
 -0.003  -0.001  -0.001  -0.008  -0.013   0.004  -0.009  -0.014
  0.004  -0.000   0.002   0.010   0.011  -0.034   0.011   0.011
  0.004   0.000   0.001   0.004   0.033  -0.016   0.003   0.042
 -0.006   0.000  -0.003  -0.004  -0.045   0.057  -0.002  -0.048
  0.005   0.001   0.001   0.002   0.016  -0.043  -0.002   0.016
 pseudopotential strength for first ion, spin component:           2
-80.006  15.803 -16.153  -0.007   0.010   0.038  -0.006   0.008
 15.803   3.734  -6.568   0.002   0.002  -0.011   0.002   0.003
-16.153  -6.568  15.473  -0.003  -0.003   0.016  -0.002  -0.000
 -0.007   0.002  -0.003 -72.424   0.015  -0.002 -63.157   0.013
  0.010   0.002  -0.003   0.015 -72.371  -0.016   0.013 -63.112
  0.038  -0.011   0.016  -0.002  -0.016 -72.360  -0.002  -0.013
 -0.006   0.002  -0.002 -63.157   0.013  -0.002 -55.129   0.011
  0.008   0.003  -0.000   0.013 -63.112  -0.013   0.011 -55.091
  0.034  -0.011   0.007  -0.002  -0.013 -63.102  -0.001  -0.011
 -0.007  -0.001   0.004   9.088   0.008  -0.002   5.442   0.005
 -0.012  -0.009   0.029   0.008   9.118  -0.008   0.005   5.466
  0.049   0.009  -0.045  -0.002  -0.008   9.120   0.000  -0.002
 -0.003   0.001  -0.013   0.039  -0.001  -0.006   0.034  -0.001
  0.017  -0.003   0.011   0.003  -0.005  -0.001   0.003  -0.004
  0.013  -0.003   0.004   0.005   0.005  -0.022   0.004   0.004
 -0.020   0.003  -0.038  -0.001   0.036   0.005  -0.001   0.030
  0.037  -0.006   0.032   0.007   0.001   0.036   0.007   0.002
 -0.003  -0.003   0.020  -0.030  -0.003   0.009  -0.029  -0.002
 -0.011   0.004  -0.013  -0.001   0.007  -0.003   0.001   0.006
 -0.014   0.002   0.003  -0.002  -0.004   0.016  -0.002  -0.001
  0.000  -0.011   0.055  -0.003  -0.038   0.011  -0.002  -0.034
 -0.020   0.011  -0.041  -0.001   0.006  -0.037  -0.002   0.004
  0.006   0.009  -0.005   0.024   0.005  -0.013   0.020   0.005
  0.007  -0.007   0.005  -0.005  -0.009   0.005  -0.005  -0.009
  0.014   0.001   0.001  -0.000  -0.002  -0.012  -0.001  -0.002
  0.011   0.026  -0.015   0.005   0.042  -0.028   0.005   0.038
  0.009  -0.019   0.014  -0.004  -0.011   0.039  -0.005  -0.012
  0.003   0.000  -0.010   0.005  -0.001   0.001   0.003  -0.001
 -0.003  -0.000   0.009  -0.003   0.001  -0.000  -0.002   0.001
  0.002   0.000  -0.004   0.001   0.001   0.001   0.001   0.001
 -0.004  -0.000   0.011  -0.001   0.002   0.001  -0.001   0.002
 -0.003  -0.000   0.009   0.001  -0.002  -0.003   0.001  -0.001
  0.006   0.000  -0.018  -0.002   0.001   0.001  -0.002  -0.000
 -0.004  -0.000   0.010   0.002   0.002   0.001   0.001   0.001
 -0.005  -0.005   0.001  -0.021   0.007  -0.007  -0.020   0.006
  0.004   0.004  -0.000   0.013  -0.006   0.004   0.013  -0.005
 -0.003  -0.002   0.001  -0.009  -0.006  -0.004  -0.008  -0.005
  0.005   0.006  -0.000   0.004  -0.014   0.002   0.004  -0.012
  0.004   0.005  -0.001  -0.004   0.008   0.012  -0.004   0.010
 -0.008  -0.009   0.000   0.014   0.000  -0.011   0.012  -0.002
  0.005   0.005  -0.000  -0.008  -0.010  -0.005  -0.007  -0.008
 total augmentation occupancy for first ion, spin component:           1
  2.002   0.007   0.005  -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
  0.007   1.071  -0.001   0.010   0.052  -0.134  -0.010  -0.056   0.143   0.001   0.002  -0.005   0.064  -0.050   0.004   0.198
  0.005  -0.001   0.000  -0.000  -0.001   0.002   0.000   0.001  -0.002  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.010  -0.000   2.012   0.048  -0.080  -0.033  -0.051   0.086   0.002   0.001  -0.002   0.040  -0.003   0.022  -0.024
 -0.000   0.052  -0.001   0.048   2.143  -0.214  -0.051  -0.171   0.227   0.001   0.005  -0.005  -0.022   0.018  -0.011  -0.041
  0.000  -0.134   0.002  -0.080  -0.214   2.342   0.086   0.227  -0.385  -0.002  -0.005   0.011   0.035  -0.020  -0.022   0.100
  0.000  -0.010   0.000  -0.033  -0.051   0.086   0.060   0.054  -0.092  -0.002  -0.001   0.002  -0.044   0.003  -0.024   0.026
  0.000  -0.056   0.001  -0.051  -0.171   0.227   0.054   0.206  -0.241  -0.001  -0.005   0.006   0.025  -0.020   0.012   0.045
 -0.001   0.143  -0.002   0.086   0.227  -0.385  -0.092  -0.241   0.435   0.002   0.006  -0.011  -0.038   0.022   0.024  -0.109
 -0.000   0.001  -0.000   0.002   0.001  -0.002  -0.002  -0.001   0.002   0.000   0.000  -0.000   0.002  -0.000   0.001  -0.001
 -0.000   0.002  -0.000   0.001   0.005  -0.005  -0.001  -0.005   0.006   0.000   0.000  -0.000  -0.001   0.001  -0.001  -0.001
  0.000  -0.005   0.000  -0.002  -0.005   0.011   0.002   0.006  -0.011  -0.000  -0.000   0.000   0.001  -0.001  -0.001   0.003
  0.000   0.064  -0.000   0.040  -0.022   0.035  -0.044   0.025  -0.038   0.002  -0.001   0.001   1.994   0.004  -0.002  -0.016
 -0.000  -0.050   0.000  -0.003   0.018  -0.020   0.003  -0.020   0.022  -0.000   0.001  -0.001   0.004   2.000   0.004   0.011
  0.000   0.004   0.000   0.022  -0.011  -0.022  -0.024   0.012   0.024   0.001  -0.001  -0.001  -0.002   0.004   2.003  -0.001
  0.000   0.198  -0.000  -0.024  -0.041   0.100   0.026   0.045  -0.109  -0.001  -0.001   0.003  -0.016   0.011  -0.001   1.959
 -0.000  -0.144   0.000   0.047   0.042  -0.038  -0.051  -0.046   0.041   0.002   0.001  -0.001   0.009  -0.010  -0.004   0.034
  0.000  -0.004  -0.000   0.005   0.006  -0.010  -0.006  -0.006   0.011   0.000   0.000  -0.000  -0.007   0.001   0.001   0.000
 -0.000   0.001   0.000  -0.002  -0.005   0.005   0.003   0.005  -0.006  -0.000  -0.000   0.000   0.001  -0.008  -0.002   0.000
  0.000  -0.003  -0.000   0.000  -0.001  -0.002  -0.000   0.001   0.003   0.000  -0.000  -0.000   0.001  -0.002  -0.009   0.001
  0.001  -0.010  -0.000   0.006   0.020  -0.026  -0.006  -0.022   0.028   0.000   0.001  -0.001   0.000   0.000   0.001  -0.009
 -0.000   0.006   0.000  -0.004  -0.011   0.020   0.004   0.012  -0.022  -0.000  -0.000   0.001   0.001   0.001   0.002  -0.000
  0.000  -0.000  -0.000   0.001   0.001  -0.001  -0.001  -0.001   0.002   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000  -0.001  -0.001   0.001   0.000   0.001  -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  -0.001  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.001   0.000
  0.000  -0.001  -0.000   0.001   0.003  -0.004  -0.001  -0.003   0.004   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.001
 -0.000   0.001   0.000  -0.000  -0.002   0.003   0.001   0.002  -0.003  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000
 -0.001  -0.001   0.000  -0.005  -0.003   0.007   0.002   0.003  -0.006  -0.000  -0.000   0.000  -0.006  -0.001   0.001   0.000
  0.001  -0.000  -0.000   0.005   0.006  -0.006  -0.002  -0.004   0.005   0.000   0.000  -0.000   0.000  -0.004   0.000  -0.000
 -0.000  -0.001   0.000  -0.001  -0.002   0.000   0.000   0.001  -0.001  -0.000  -0.000   0.000   0.003   0.002   0.001   0.000
  0.001  -0.000  -0.000   0.002   0.004  -0.010  -0.001  -0.004   0.007   0.000   0.000  -0.000  -0.001  -0.001   0.001   0.003
  0.001   0.000  -0.000   0.001   0.009  -0.004  -0.001  -0.005   0.004   0.000   0.000  -0.000  -0.001   0.001  -0.004   0.000
 -0.001   0.000   0.000  -0.002  -0.010   0.015   0.002   0.008  -0.012  -0.000  -0.000   0.000  -0.000  -0.001   0.000  -0.003
  0.001   0.000  -0.000  -0.001   0.004  -0.009  -0.000  -0.003   0.006   0.000   0.000  -0.000  -0.002  -0.001  -0.002  -0.001
 -0.000   0.000   0.000  -0.001  -0.000   0.001   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   0.001   0.001  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.001   0.000  -0.000
 -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -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   0.002  -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  -0.001   0.002   0.000   0.000  -0.001  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.001
  0.000  -0.000  -0.000  -0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -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   0.001
 -0.000  -0.765   0.001  -0.057  -0.161   0.320   0.063   0.176  -0.349  -0.002  -0.005   0.010   0.063  -0.050  -0.007   0.193
  0.000   0.001  -0.000   0.000   0.000  -0.001  -0.000  -0.000   0.001   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.001
 -0.000  -0.057   0.000  -0.009  -0.012   0.022   0.008   0.014  -0.026  -0.000  -0.000   0.001   0.051  -0.026   0.002   0.009
 -0.000  -0.161   0.000  -0.012  -0.039   0.062   0.014   0.045  -0.073  -0.000  -0.001   0.001   0.010  -0.018  -0.022   0.083
  0.000   0.320  -0.001   0.022   0.062  -0.122  -0.026  -0.073   0.139   0.001   0.002  -0.003  -0.026   0.012  -0.021  -0.072
  0.000   0.063  -0.000   0.008   0.014  -0.026  -0.006  -0.017   0.030   0.000   0.001  -0.001  -0.056   0.028  -0.003  -0.010
  0.000   0.176  -0.000   0.014   0.045  -0.073  -0.017  -0.052   0.086   0.001   0.001  -0.002  -0.011   0.019   0.023  -0.090
 -0.000  -0.349   0.001  -0.026  -0.073   0.139   0.030   0.086  -0.159  -0.001  -0.003   0.005   0.028  -0.013   0.023   0.078
 -0.000  -0.002   0.000  -0.000  -0.000   0.001   0.000   0.001  -0.001  -0.000  -0.000   0.000   0.002  -0.001   0.000   0.000
 -0.000  -0.005   0.000  -0.000  -0.001   0.002   0.001   0.001  -0.003  -0.000  -0.000   0.000   0.000  -0.001  -0.001   0.003
  0.000   0.010  -0.000   0.001   0.001  -0.003  -0.001  -0.002   0.005   0.000   0.000  -0.000  -0.001   0.000  -0.001  -0.003
  0.000   0.063  -0.000   0.051   0.010  -0.026  -0.056  -0.011   0.028   0.002   0.000  -0.001   0.001   0.003   0.000  -0.013
 -0.000  -0.050   0.000  -0.026  -0.018   0.012   0.028   0.019  -0.013  -0.001  -0.001   0.000   0.003   0.002  -0.001   0.011
 -0.000  -0.007   0.000   0.002  -0.022  -0.021  -0.003   0.023   0.023   0.000  -0.001  -0.001   0.000  -0.001   0.005   0.001
  0.001   0.193  -0.001   0.009   0.083  -0.072  -0.010  -0.090   0.078   0.000   0.003  -0.003  -0.013   0.011   0.001  -0.034
 -0.000  -0.143   0.001  -0.003  -0.024   0.078   0.003   0.026  -0.085  -0.000  -0.001   0.003   0.010  -0.008  -0.001   0.030
  0.000  -0.004   0.000  -0.001  -0.001   0.001   0.001   0.001  -0.001  -0.000  -0.000   0.000  -0.008   0.002  -0.001   0.001
 -0.000   0.003  -0.000   0.001   0.001  -0.001  -0.000  -0.001   0.001   0.000   0.000  -0.000   0.002  -0.006  -0.000  -0.001
 -0.000   0.001  -0.000   0.000   0.001  -0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.001  -0.000  -0.009   0.001
  0.001  -0.012   0.000  -0.001  -0.003   0.004   0.001   0.003  -0.004  -0.000  -0.000   0.000   0.001  -0.000   0.001  -0.006
 -0.001   0.009  -0.000   0.000   0.002  -0.004  -0.000  -0.002   0.004   0.000   0.000  -0.000  -0.001   0.002   0.002  -0.001
 -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  -0.001   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  -0.001  -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
 -0.001  -0.001   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   0.001
  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  -0.001  -0.001
  0.000   0.002  -0.000  -0.003   0.001   0.000  -0.000  -0.001   0.001  -0.000   0.000  -0.000  -0.005   0.000  -0.000  -0.001
 -0.000  -0.002   0.000   0.003   0.000   0.000   0.000   0.001  -0.001  -0.000  -0.000   0.000   0.002  -0.004  -0.000   0.002
  0.000   0.001  -0.000  -0.001  -0.001  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.001   0.002   0.001  -0.000
 -0.001  -0.003   0.000   0.000  -0.001  -0.001   0.000   0.001  -0.002  -0.000  -0.000   0.000   0.000  -0.001   0.002   0.004
 -0.000  -0.002   0.000  -0.001   0.003   0.002   0.000   0.001  -0.001  -0.000  -0.000   0.000  -0.000  -0.000  -0.004   0.003
  0.001   0.004  -0.000   0.001  -0.001   0.001  -0.001  -0.001   0.003   0.000   0.000  -0.000  -0.001  -0.000   0.000  -0.005
 -0.000  -0.002   0.000  -0.002  -0.001  -0.002   0.000   0.001  -0.001  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.001
  0.000   0.000  -0.000  -0.001   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.001   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   0.001   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  -0.001
 -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


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    FORLOC:  cpu time      0.0076: real time      0.0076
    FORNL :  cpu time      0.2523: real time      0.2529
    STRESS:  cpu time      2.7132: real time      2.7196
    FORCOR:  cpu time      0.4634: real time      0.4645
    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  1031.26900  1031.26900  1031.26900
  Ewald    -826.45007   -57.28498 -7460.45087 -1097.99387 -1713.17539 -3161.15046
  Hartree 22060.64628 22865.45979 16518.57651 -1020.45789 -1616.22884 -2920.20396
  E(xc)   -4579.24358 -4579.78315 -4579.53171     0.52089     0.06322     0.25899
  Local  -36662.15285-38230.70421-24474.91932  2106.96040  3330.15943  6077.20398
  n-local   430.58721   435.31589   420.60003    -3.86473    -0.40590    -2.54947
  augment  3756.79394  3755.73840  3755.16869     2.74628    -0.15414     1.25353
  Kinetic 14788.69881 14779.41020 14789.27545    12.24052    -0.04547     5.06195
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.14873    -0.57905    -0.01221     0.15159     0.21290    -0.12545
  in kB       0.10735    -0.41797    -0.00881     0.10942     0.15368    -0.09055
  external pressure =       -0.11 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2219.63
      direct lattice vectors                 reciprocal lattice vectors
    13.885416274  0.035851686  0.095643970     0.071916148  0.041409748 -0.000734576
    -6.912932208 12.005530748 -0.007415922    -0.000212500  0.083172381 -0.000326371
     0.105613341  0.052444262 13.296123622    -0.000517438 -0.000251486  0.075214992

  length of vectors
    13.885791955 13.853571931 13.296646493     0.082989392  0.083173293  0.075217193


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.107E+04 0.248E+03 -.218E+03   0.108E+04 -.249E+03 0.216E+03   -.725E+01 0.997E+00 0.237E+01
   -.404E+01 -.121E+03 -.342E+03   0.147E+02 0.122E+03 0.341E+03   -.106E+02 -.836E+00 0.796E+00
   -.121E+03 -.316E+03 -.174E+03   0.126E+03 0.323E+03 0.176E+03   -.468E+01 -.772E+01 -.229E+01
   0.837E+01 -.149E+03 -.371E+03   -.155E+02 0.143E+03 0.372E+03   0.718E+01 0.601E+01 -.965E+00
   -.331E+03 0.131E+02 -.258E+03   0.320E+03 -.132E+02 0.255E+03   0.111E+02 0.133E+00 0.280E+01
   0.242E+03 0.696E+01 0.310E+03   -.252E+03 -.645E+01 -.312E+03   0.945E+01 -.445E+00 0.227E+01
   0.209E+03 -.966E+02 0.321E+03   -.218E+03 0.972E+02 -.321E+03   0.854E+01 -.544E+00 0.843E+00
   0.280E+03 0.162E+03 0.410E+03   -.274E+03 -.152E+03 -.407E+03   -.561E+01 -.955E+01 -.334E+01
   0.463E+02 0.250E+03 0.303E+03   -.422E+02 -.240E+03 -.302E+03   -.406E+01 -.986E+01 -.106E+01
   -.117E+03 -.195E+03 -.189E+03   0.112E+03 0.204E+03 0.190E+03   0.575E+01 -.880E+01 -.165E+01
   0.309E+03 0.529E+02 -.241E+03   -.306E+03 -.536E+02 0.244E+03   -.312E+01 0.676E+00 -.322E+01
   -.105E+03 -.345E+03 0.227E+03   0.109E+03 0.341E+03 -.232E+03   -.389E+01 0.390E+01 0.463E+01
   0.244E+03 0.129E+02 -.110E+03   -.243E+03 -.187E+02 0.113E+03   -.109E+01 0.581E+01 -.232E+01
   0.793E+02 -.180E+03 0.168E+03   -.909E+02 0.181E+03 -.171E+03   0.117E+02 -.780E+00 0.377E+01
   -.160E+03 -.243E+03 0.242E+03   0.169E+03 0.238E+03 -.248E+03   -.954E+01 0.411E+01 0.627E+01
   0.172E+03 -.109E+03 0.264E+03   -.181E+03 0.113E+03 -.269E+03   0.977E+01 -.453E+01 0.514E+01
   0.173E+03 -.393E+02 0.275E+03   -.173E+03 0.438E+02 -.277E+03   -.107E+00 -.455E+01 0.191E+01
   0.177E+03 -.737E+02 -.132E+03   -.181E+03 0.685E+02 0.136E+03   0.401E+01 0.521E+01 -.398E+01
   -.125E+03 0.224E+03 -.204E+03   0.124E+03 -.220E+03 0.203E+03   0.695E+00 -.364E+01 0.501E+00
   -.147E+02 -.193E+03 -.278E+03   0.168E+02 0.203E+03 0.283E+03   -.202E+01 -.101E+02 -.554E+01
   0.108E+03 0.197E+03 0.149E+03   -.106E+03 -.197E+03 -.149E+03   -.125E+01 0.589E+00 0.258E+00
   -.386E+02 0.935E+02 -.370E+02   0.368E+02 -.919E+02 0.367E+02   0.177E+01 -.164E+01 0.337E+00
   -.211E+02 -.223E+03 -.207E+03   0.212E+02 0.234E+03 0.213E+03   -.621E-01 -.108E+02 -.545E+01
   0.162E+02 0.123E+03 0.105E+03   -.171E+02 -.116E+03 -.102E+03   0.958E+00 -.659E+01 -.336E+01
   -.101E+03 0.759E+01 -.934E+02   0.989E+02 -.430E+01 0.902E+02   0.174E+01 -.345E+01 0.337E+01
   -.825E+01 -.262E+02 0.348E+02   0.690E+01 0.274E+02 -.334E+02   0.139E+01 -.133E+01 -.136E+01
   -.331E+01 0.135E+03 0.954E+02   0.414E-01 -.134E+03 -.940E+02   0.339E+01 -.130E+01 -.146E+01
   -.358E+02 0.762E+02 0.819E+02   0.375E+02 -.708E+02 -.792E+02   -.187E+01 -.563E+01 -.285E+01
   -.974E+02 -.641E+01 -.118E+03   0.924E+02 0.949E+01 0.115E+03   0.521E+01 -.320E+01 0.341E+01
   -.121E+03 0.547E+02 -.834E+02   0.116E+03 -.507E+02 0.796E+02   0.568E+01 -.416E+01 0.396E+01
   0.117E+03 0.137E+01 0.779E+02   -.117E+03 -.172E+01 -.775E+02   0.110E+00 0.436E+00 -.383E+00
   -.151E+03 -.229E+02 0.688E+02   0.151E+03 0.197E+02 -.664E+02   -.140E+00 0.339E+01 -.250E+01
   0.112E+03 0.106E+03 -.102E+03   -.112E+03 -.108E+03 0.998E+02   0.543E+00 0.199E+01 0.232E+01
   0.531E+02 -.641E+02 -.113E+03   -.537E+02 0.650E+02 0.113E+03   0.777E+00 -.929E+00 -.395E+00
   0.360E+02 0.825E+02 -.719E+02   -.324E+02 -.818E+02 0.708E+02   -.378E+01 -.709E+00 0.118E+01
   -.138E+03 -.628E+02 0.101E+03   0.138E+03 0.570E+02 -.980E+02   -.683E-01 0.597E+01 -.305E+01
   0.105E+03 0.111E+03 0.150E+02   -.102E+03 -.113E+03 -.167E+02   -.296E+01 0.184E+01 0.189E+01
   -.120E+03 0.120E+03 -.311E+03   0.137E+03 -.104E+03 0.338E+03   -.167E+02 -.169E+02 -.265E+02
   0.114E+02 0.218E+03 -.383E+03   -.306E+01 -.213E+03 0.414E+03   -.835E+01 -.481E+01 -.308E+02
   0.162E+03 -.218E+03 -.349E+03   -.173E+03 0.231E+03 0.362E+03   0.106E+02 -.136E+02 -.138E+02
   -.116E+03 0.621E+01 0.327E+03   0.113E+03 0.211E+02 -.351E+03   0.334E+01 -.273E+02 0.244E+02
   0.217E+03 -.252E+03 0.380E+03   -.226E+03 0.272E+03 -.395E+03   0.862E+01 -.197E+02 0.149E+02
   0.594E+02 -.243E+03 -.267E+03   -.723E+02 0.259E+03 0.279E+03   0.129E+02 -.169E+02 -.116E+02
   -.164E+03 -.201E+02 0.284E+03   0.160E+03 0.465E+02 -.308E+03   0.350E+01 -.265E+02 0.237E+02
   -.874E+02 -.187E+03 -.211E+03   0.641E+02 0.203E+03 0.224E+03   0.235E+02 -.159E+02 -.135E+02
   0.152E+03 -.108E+03 0.159E+03   -.176E+03 0.991E+02 -.168E+03   0.250E+02 0.924E+01 0.827E+01
   0.126E+03 -.194E+03 0.335E+03   -.133E+03 0.212E+03 -.348E+03   0.727E+01 -.184E+02 0.132E+02
   -.356E+02 0.131E+03 -.226E+03   0.448E+02 -.121E+03 0.256E+03   -.925E+01 -.104E+02 -.300E+02
   -.137E+03 0.344E+02 0.309E+03   0.138E+03 -.129E+02 -.334E+03   -.285E+00 -.217E+02 0.254E+02
   0.491E+02 0.100E+03 -.322E+03   -.698E+02 -.847E+02 0.347E+03   0.208E+02 -.154E+02 -.247E+02
   -.159E+03 0.116E+03 0.341E+03   0.146E+03 -.118E+03 -.371E+03   0.126E+02 0.232E+01 0.298E+02
   0.248E+02 0.102E+03 -.302E+03   -.442E+02 -.850E+02 0.329E+03   0.195E+02 -.170E+02 -.269E+02
   0.143E+03 0.179E+03 0.293E+03   -.124E+03 -.183E+03 -.319E+03   -.190E+02 0.448E+01 0.268E+02
   0.176E+03 0.427E+02 -.284E+03   -.175E+03 -.646E+02 0.302E+03   -.689E+00 0.220E+02 -.189E+02
   -.186E+03 0.609E+02 0.347E+03   0.173E+03 -.629E+02 -.378E+03   0.134E+02 0.193E+01 0.304E+02
   -.209E+03 -.407E+03 0.751E+02   0.218E+03 0.428E+03 -.802E+02   -.980E+01 -.205E+02 0.502E+01
   0.525E+02 -.323E+03 0.213E+02   -.387E+02 0.342E+03 -.445E+02   -.138E+02 -.190E+02 0.233E+02
   0.376E+03 0.330E+02 -.103E+03   -.404E+03 -.134E+02 0.105E+03   0.277E+02 -.198E+02 -.171E+01
   -.178E+03 0.290E+03 0.331E+02   0.198E+03 -.323E+03 -.372E+02   -.200E+02 0.330E+02 0.412E+01
   -.121E+03 -.504E+03 0.766E+02   0.124E+03 0.528E+03 -.811E+02   -.230E+01 -.248E+02 0.453E+01
   0.449E+03 -.110E+03 -.441E+02   -.471E+03 0.123E+03 0.512E+02   0.227E+02 -.128E+02 -.725E+01
   -.201E+03 0.198E+03 -.141E+02   0.222E+03 -.229E+03 0.108E+02   -.205E+02 0.315E+02 0.333E+01
   0.445E+03 -.162E+03 -.982E+01   -.468E+03 0.173E+03 0.136E+02   0.239E+02 -.110E+02 -.383E+01
   -.186E+03 0.346E+03 -.439E+02   0.185E+03 -.381E+03 0.380E+02   0.719E+00 0.347E+02 0.596E+01
   0.213E+03 -.391E+03 0.225E+02   -.224E+03 0.410E+03 -.232E+02   0.105E+02 -.194E+02 0.706E+00
   -.210E+03 0.345E+02 -.290E+03   0.230E+03 -.416E+02 0.298E+03   -.204E+02 0.709E+01 -.889E+01
   0.271E+03 -.244E+03 -.728E+01   -.269E+03 0.275E+03 0.184E+02   -.182E+01 -.315E+02 -.111E+02
   0.191E+03 -.382E+03 -.414E+02   -.202E+03 0.401E+03 0.425E+02   0.117E+02 -.193E+02 -.116E+01
   -.319E+03 -.900E+02 -.881E+02   0.351E+03 0.978E+02 0.107E+03   -.319E+02 -.790E+01 -.195E+02
   -.415E+03 0.724E+02 -.191E+03   0.443E+03 -.584E+02 0.201E+03   -.288E+02 -.140E+02 -.947E+01
   0.207E+03 0.377E+03 0.278E+03   -.235E+03 -.395E+03 -.287E+03   0.281E+02 0.182E+02 0.928E+01
   0.203E+03 0.306E+03 0.986E+02   -.236E+03 -.318E+03 -.102E+03   0.327E+02 0.120E+02 0.371E+01
   0.805E+02 0.386E+03 0.154E+03   -.106E+03 -.407E+03 -.159E+03   0.252E+02 0.214E+02 0.469E+01
   -.465E+02 -.858E+02 -.363E+03   0.246E+02 0.889E+02 0.390E+03   0.220E+02 -.307E+01 -.266E+02
   -.115E+03 -.956E+02 -.513E+03   0.126E+03 0.992E+02 0.540E+03   -.111E+02 -.358E+01 -.263E+02
   0.208E+03 0.606E+02 -.356E+03   -.207E+03 -.835E+02 0.383E+03   -.112E+01 0.230E+02 -.273E+02
   0.205E+03 0.258E+03 0.320E+03   -.192E+03 -.277E+03 -.340E+03   -.131E+02 0.188E+02 0.195E+02
   -.174E+03 -.158E+03 0.314E+03   0.195E+03 0.146E+03 -.340E+03   -.211E+02 0.114E+02 0.260E+02
   0.217E+03 0.122E+03 -.173E+03   -.219E+03 -.147E+03 0.200E+03   0.136E+01 0.250E+02 -.273E+02
   0.531E+02 0.135E+03 0.267E+03   -.313E+02 -.146E+03 -.286E+03   -.219E+02 0.103E+02 0.186E+02
   0.120E+03 0.109E+02 -.321E+03   -.117E+03 -.325E+02 0.347E+03   -.251E+01 0.216E+02 -.265E+02
   -.546E+02 0.102E+03 0.221E+03   0.492E+02 -.794E+02 -.244E+03   0.545E+01 -.227E+02 0.227E+02
   -.144E+03 -.140E+03 0.344E+03   0.165E+03 0.126E+03 -.372E+03   -.210E+02 0.140E+02 0.281E+02
   -.146E+03 -.107E+03 -.450E+03   0.154E+03 0.105E+03 0.475E+03   -.882E+01 0.190E+01 -.248E+02
   0.152E+03 0.275E+03 0.305E+03   -.141E+03 -.293E+03 -.325E+03   -.109E+02 0.180E+02 0.197E+02
   0.133E+03 0.687E+02 0.510E+03   -.137E+03 -.777E+02 -.535E+03   0.441E+01 0.908E+01 0.257E+02
   -.205E+03 -.140E+03 -.380E+03   0.211E+03 0.121E+03 0.403E+03   -.606E+01 0.189E+02 -.227E+02
   0.125E+03 0.362E+02 0.495E+03   -.130E+03 -.435E+02 -.521E+03   0.492E+01 0.736E+01 0.265E+02
   0.609E+02 -.812E+02 0.352E+03   -.748E+02 0.660E+02 -.380E+03   0.140E+02 0.151E+02 0.278E+02
   -.972E+02 0.132E+03 -.264E+03   0.117E+03 -.117E+03 0.280E+03   -.195E+02 -.153E+02 -.160E+02
   -.328E+03 -.110E+02 -.304E+03   0.338E+03 -.837E+01 0.327E+03   -.104E+02 0.195E+02 -.229E+02
   0.414E+02 -.381E+02 0.511E+02   -.359E+02 0.293E+02 -.276E+02   -.559E+01 0.877E+01 -.237E+02
   0.190E+02 0.137E+02 0.852E+01   -.135E+02 -.224E+02 -.116E+02   -.545E+01 0.872E+01 0.318E+01
   0.198E+03 0.227E+03 0.472E+02   -.209E+03 -.237E+03 -.212E+02   0.111E+02 0.980E+01 -.261E+02
   -.245E+03 -.121E+03 -.675E+02   0.254E+03 0.125E+03 0.407E+02   -.963E+01 -.407E+01 0.268E+02
   0.168E+03 0.207E+03 0.103E+03   -.176E+03 -.211E+03 -.779E+02   0.822E+01 0.406E+01 -.257E+02
   0.142E+03 0.164E+03 0.589E+02   -.153E+03 -.173E+03 -.348E+02   0.119E+02 0.940E+01 -.243E+02
   -.258E+03 -.922E+00 0.172E+02   0.279E+03 0.378E+01 0.278E+01   -.217E+02 -.285E+01 -.201E+02
   -.247E+03 -.558E+02 -.330E+02   0.254E+03 0.602E+02 0.444E+01   -.698E+01 -.446E+01 0.288E+02
   -.402E+01 -.403E+02 0.329E+02   0.947E+01 0.304E+02 -.319E+02   -.547E+01 0.990E+01 -.977E+00
   0.144E+03 0.583E+02 -.644E+02   -.137E+03 -.592E+02 0.379E+02   -.787E+01 0.816E+00 0.265E+02
   -.295E+02 0.170E+03 0.402E+02   0.409E+02 -.182E+03 -.395E+02   -.115E+02 0.122E+02 -.587E+00
   0.190E+03 0.505E+02 -.311E+00   -.188E+03 -.513E+02 -.248E+02   -.257E+01 0.838E+00 0.252E+02
   0.103E+03 0.115E+02 -.554E+02   -.100E+03 -.119E+02 0.306E+02   -.246E+01 0.338E+00 0.249E+02
   -.144E+03 0.264E+03 -.663E+02   0.153E+03 -.287E+03 0.451E+02   -.864E+01 0.231E+02 0.212E+02
   -.229E+03 0.297E+03 0.112E+02   0.241E+03 -.313E+03 -.113E+02   -.115E+02 0.163E+02 0.769E-01
   -.138E+03 -.117E+03 0.322E+02   0.136E+03 0.113E+03 -.549E+01   0.127E+01 0.445E+01 -.268E+02
   -.354E+02 -.133E+03 -.145E+03   0.359E+02 0.138E+03 0.124E+03   -.541E+00 -.555E+01 0.213E+02
   -.127E+03 -.128E+03 0.733E+02   0.127E+03 0.123E+03 -.446E+02   0.756E+00 0.417E+01 -.287E+02
 -----------------------------------------------------------------------------------------------
   -.617E+01 0.212E+02 -.208E+00   -.398E-12 0.264E-11 -.327E-12   0.624E+01 -.213E+02 -.124E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.19974      3.76248      9.76332        -0.030380     -0.003218      0.230949
     -1.49679     10.50726     10.45960         0.035187      0.000049     -0.029709
      5.39179      6.66126      6.01860        -0.044338     -0.012107      0.034305
      1.75161      5.46957     10.33159         0.038817     -0.014614      0.001727
      8.55122      1.56941      6.11118         0.018521     -0.027288      0.023864
     -1.41541     10.72929      7.29600        -0.029201      0.071159     -0.015374
      5.38445      6.61156      2.84213         0.044302      0.010052      0.041262
      1.52407      5.53584      7.18980         0.020183      0.023049     -0.050207
      8.52159      1.40828      3.00220        -0.003436      0.036935      0.001827
     -1.45408      2.69008      1.57721         0.022946      0.031467     -0.006571
     -1.40497      5.42021     10.47052         0.018444      0.005745      0.042767
      3.03357      8.24197      7.14147         0.008620     -0.027737     -0.013945
      5.40958      1.56218      6.23753         0.007362      0.007013     -0.050834
     10.88675      0.19645     11.76962         0.014633     -0.025274      0.017373
     10.01782      4.17486      2.79907        -0.013103     -0.004434     -0.045465
     -2.94614      8.12703      7.13288         0.029694      0.039786     -0.028430
      4.05848      3.92609      2.75297        -0.008585      0.012922      0.016923
      5.29134      9.40267      1.66957         0.001440     -0.044072     -0.012087
     -3.67812     11.92663      1.52879        -0.034380      0.025366     -0.008485
      1.49922     10.80901     10.64399        -0.003432     -0.026243     -0.013561
      8.52797      9.29998     11.83175         0.008329     -0.012712      0.003063
      1.72505      2.74989     11.69264        -0.024604     -0.039330      0.003028
      8.42261      6.72464      6.22762         0.010069      0.008446     -0.011339
     -1.50521      5.36435      7.26189         0.050655      0.006618     -0.028014
      8.46845      9.32045      1.63353        -0.079085      0.004968      0.035062
     -3.75943     12.00703     11.68303        -0.025754     -0.045963      0.058646
      5.48806      1.21196      3.00791        -0.036044      0.036558     -0.011081
      5.40380      9.44153     11.76126        -0.007462      0.049235     -0.060894
      3.15717      8.16716     10.38203        -0.041835      0.024856      0.023617
     10.11418      4.13626      6.05853         0.021400     -0.037644     -0.078158
     -1.29081      2.65237     11.65500         0.024415      0.058673      0.081546
      1.58227     10.90801      7.38192        -0.028150      0.020824      0.004982
     -3.02572      7.96397     10.37733         0.012049     -0.046697     -0.014628
      1.58232      2.56453      1.63355         0.118607      0.014273     -0.023402
     10.85889      0.11710      1.72864         0.036259      0.049216      0.005576
      8.37886      6.72350      2.96185         0.045996     -0.044906     -0.109019
      3.79824      4.11900      5.98602        -0.035354      0.032716      0.050672
     11.66888      1.25428      2.32120        -0.022870      0.010932      0.001174
     -2.24589      9.15037     11.03281         0.001957      0.034471      0.035998
      0.25103      5.80239     10.73978        -0.001785     -0.050869     -0.026482
     -1.96522      6.66854      6.68898        -0.028670      0.019114     -0.004319
      1.82743      7.03113      6.78205        -0.006938     -0.027333     -0.009429
      7.07868      2.02315      6.45770         0.028350      0.005421      0.018737
      4.92603     10.76927     11.23507        -0.011014     -0.000613      0.016394
      7.02774      9.68202      1.92765         0.028896      0.013334      0.014480
     -4.81453     10.90802     11.53286         0.011763     -0.017966      0.008180
      8.85984      2.89039      2.57776        -0.039238     -0.050056     -0.049558
      4.56144      5.31150      6.58486        -0.017907     -0.041796     -0.002753
      5.04148      2.52026      2.36181         0.012091     -0.023429      0.025576
      2.27422      9.21299     11.00491         0.036183     -0.032752      0.003306
      0.17771     10.81844      6.75147        -0.001964     -0.032935      0.015742
      9.26222      5.18959      6.70145        -0.021258      0.027536      0.026443
      0.11795      2.60234     11.04736        -0.011038      0.008055     -0.090495
      2.16797      1.19439      2.01557         0.009028      0.001601     -0.007310
      6.99086      6.67840      2.31035        -0.006880     -0.004850      0.030892
     11.52600      4.07338      2.08100        -0.000939     -0.001547     -0.013053
     -2.56336     11.72061     10.75369         0.044424     -0.011044     -0.012467
     -1.93090      3.99581     11.30240        -0.025701     -0.000196      0.023732
     -2.28629      4.17476      6.55029        -0.012530     -0.010376      0.019277
      4.50282      7.93459      6.34546         0.022372     -0.010984     -0.021319
      4.88651      0.16630      7.06983         0.014987      0.036912     -0.060230
      4.61205      8.27337     11.01717        -0.019134     -0.024618      0.014629
      4.74502      8.01075      2.46568         0.012903     -0.027600     -0.013661
      4.73679      0.03095      2.40073        -0.026504     -0.015371      0.009625
     -4.53102      7.99083      6.61231         0.003096     -0.001496      0.014902
      2.43329      4.18368     11.01563         0.031133     -0.024863     -0.021818
      2.42975      3.67782      2.23002         0.018554     -0.006363      0.014855
      9.30430      0.08695     11.24533         0.021049      0.004651     -0.002756
      8.95101      8.16942      2.60533         0.014211     -0.002569      0.012072
      9.06945      0.30364      7.02648         0.013844     -0.005181      0.006039
      2.29646      4.37359      6.31442         0.023516     -0.034406     -0.030226
     -4.49444      8.14011     10.74793         0.008578      0.005748      0.002232
      9.37301      0.26658      2.18423        -0.018877      0.020951     -0.018891
      0.18149      2.66276      2.19284        -0.034511      0.013922      0.018790
     -0.12866     10.70056     11.20245        -0.007462      0.003504      0.020027
     -2.48807      6.68615     10.98976         0.001298      0.023630     -0.001476
     -0.04043      5.08962      6.87387        -0.043720      0.006287     -0.038269
      2.46700      9.85793      6.75022         0.010908      0.006195     -0.049733
      4.25217      2.83494      6.63819         0.039908     -0.002267     -0.011830
      6.85129      9.18295     11.40280        -0.036643     -0.012047     -0.037130
      4.43678     10.79069      2.26464         0.004206     -0.046486     -0.017920
      2.59826      1.32080     11.22323        -0.019319      0.007174     -0.024454
      9.27776      5.71100      2.31517        -0.043962      0.065565     -0.031981
      6.79741      6.62701      6.73400         0.055299     -0.005451      0.014840
      6.97927      0.97658      2.65158        -0.000215      0.035101     -0.013219
     -2.09297      9.50392      6.56658         0.041042      0.018502     -0.007517
      2.71012      6.75481     10.78032         0.031552      0.022222      0.080223
      4.73818      5.35438      2.12686         0.009352      0.044538      0.031056
     11.76263      1.56890     11.15054        -0.044351     -0.076795     -0.024867
     -4.47455     10.41303      1.86009         0.019138      0.021412      0.014914
      9.67159      2.72615      6.50408        -0.020254      0.008061      0.013163
     -1.18449      2.47833     13.15995        -0.043482      0.002470     -0.143336
     -1.33288     10.41089      8.88157         0.038985     -0.057092      0.052638
     -1.70303      5.18336      8.74070         0.022449      0.023090      0.029936
      3.30985      8.27545      8.89400        -0.007773      0.013986     -0.054405
      5.29698      1.24753      4.50424         0.023260      0.002812     -0.046688
      5.15492      9.26303     13.23990        -0.021872      0.014830      0.004925
     -3.24518     12.05277     13.11620        -0.039572      0.013300     -0.056502
     10.21779      4.24477      4.57305        -0.012553     -0.000071      0.082255
      5.51207      6.40746      4.42918        -0.004362     -0.014832     -0.008477
     -2.81879      7.99705      8.89109         0.005497     -0.017665      0.027714
      1.86981      5.26312      8.72774        -0.100807      0.073812      0.093666
      3.94615      4.04200      4.49353         0.023112     -0.017546     -0.059294
     10.90584      0.11610      0.21953         0.018982     -0.021627      0.038120
      8.63365      8.80169      0.21551         0.014842     -0.010788     -0.008596
      8.77958      1.14628      4.57745        -0.025492      0.004694     -0.003702
      1.51892     10.77543      8.87328        -0.017942      0.008199      0.023400
      1.60043      2.71526      0.11715        -0.014879     -0.030363      0.042016
      8.36680      6.62354      4.44781        -0.047126     -0.007465      0.056206
 -----------------------------------------------------------------------------------
    total drift:                                0.077728     -0.079430     -0.331672


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1006.21846749 eV

  energy  without entropy=    -1006.21846749  energy(sigma->0) =    -1006.21846749
 
 d Force = 0.6286209E-02[ 0.227E-02, 0.103E-01]  d Energy = 0.6362506E-02-0.763E-04
 d Force = 0.1254552E+02[ 0.125E+02, 0.126E+02]  d Ewald  = 0.1449375E+02-0.195E+01


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      2.2964: real time      2.3018


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.14873      0.15156     -0.12545
      0.15159     -0.57905      0.21520
     -0.12437      0.21290     -0.01221
  FORCES: max atom, RMS     0.232961    0.060213
  FORCE total and by dimension    0.628645    0.230949
  Stress total and by dimension    0.725510    0.579053
 Conjugate gradient step on ions:
 trial-energy change:   -0.006363  1 .order   -0.006310   -0.010335   -0.002285
  (g-gl).g = 0.124E-01      g.g   = 0.262E-01  gl.gl    = 0.188E-01
 g(Force)  = 0.261E-01   g(Stress)= 0.920E-04 ortho     = 0.277E-02
 gamma     =   0.65911
 trial     =   0.36908
 opt step  =   0.46882  (harmonic =   0.47381) maximal distance =0.01890679
 next E    = -1006.218777   (d E  =  -0.00667)


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0195: real time      0.0198
    FEWALD:  cpu time      0.0017: real time      0.0017
    GENKIN:  cpu time      0.0020: real time      0.0020

 real space projection operators:
  total allocation   :      43125.52 KBytes
  max/ min on nodes  :       1522.66        919.02

    ORTHCH:  cpu time      0.1556: real time      0.1560
    POTLOK:  cpu time      2.2381: real time      2.2434
    EDDIAG:  cpu time      0.4978: real time      0.4990
     LOOP+:  cpu time    378.0761: real time    379.1293


--------------------------------------- Ionic step       15  -------------------------------------------




--------------------------------------- Iteration     15(   1)  ---------------------------------------


    TRIAL :  cpu time      2.7460: real time      2.7527
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.7534: real time      2.7601

 eigenvalue-minimisations  :  3030
 total energy-change (2. order) : 0.1514315E-02  (-0.7039563E-01)
 number of electron     771.0000021 magnetization      -1.0000000
 augmentation part      164.2007143 magnetization      -0.0055919

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.33819776
  Ewald energy   TEWEN  =     -8347.73220579
  -Hartree energ DENC   =    -61442.61243365
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.35118283
  PAW double counting   =     84683.98651492   -92117.57357749
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21601.25147334
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.21695316 eV

  energy without entropy =    -1006.21695316  energy(sigma->0) =    -1006.21695316


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(   2)  ---------------------------------------


    TRIAL :  cpu time      2.8385: real time      2.8452
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.8395: real time      2.8466

 eigenvalue-minimisations  :  3380
 total energy-change (2. order) :-0.1400720E-02  (-0.1400718E-02)
 number of electron     771.0000021 magnetization      -1.0000000
 augmentation part      164.2007143 magnetization      -0.0055919

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.33819776
  Ewald energy   TEWEN  =     -8347.73220579
  -Hartree energ DENC   =    -61442.61243365
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.35118283
  PAW double counting   =     84683.98651492   -92117.57357749
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21601.25287406
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.21835388 eV

  energy without entropy =    -1006.21835388  energy(sigma->0) =    -1006.21835388


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(   3)  ---------------------------------------


    TRIAL :  cpu time      3.2554: real time      3.2633
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.2568: real time      3.2646

 eigenvalue-minimisations  :  4080
 total energy-change (2. order) :-0.1117498E-03  (-0.1117508E-03)
 number of electron     771.0000021 magnetization      -1.0000000
 augmentation part      164.2007143 magnetization      -0.0055919

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.33819776
  Ewald energy   TEWEN  =     -8347.73220579
  -Hartree energ DENC   =    -61442.61243365
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.35118283
  PAW double counting   =     84683.98651492   -92117.57357749
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21601.25298581
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.21846563 eV

  energy without entropy =    -1006.21846563  energy(sigma->0) =    -1006.21846563


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(   4)  ---------------------------------------


    TRIAL :  cpu time      3.2847: real time      3.2925
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.2857: real time      3.2938

 eigenvalue-minimisations  :  3530
 total energy-change (2. order) :-0.5742259E-05  (-0.5741726E-05)
 number of electron     771.0000021 magnetization      -1.0000000
 augmentation part      164.2007143 magnetization      -0.0055919

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.33819776
  Ewald energy   TEWEN  =     -8347.73220579
  -Hartree energ DENC   =    -61442.61243365
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.35118283
  PAW double counting   =     84683.98651492   -92117.57357749
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21601.25299156
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.21847137 eV

  energy without entropy =    -1006.21847137  energy(sigma->0) =    -1006.21847137


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(   5)  ---------------------------------------


    TRIAL :  cpu time      3.2442: real time      3.2519
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1392: real time      0.1395
    --------------------------------------------
      LOOP:  cpu time      3.3844: real time      3.3928

 eigenvalue-minimisations  :  3670
 total energy-change (2. order) :-0.1034859E-05  (-0.1035384E-05)
 number of electron     771.0000023 magnetization      -1.0000000
 augmentation part      164.2001385 magnetization      -0.0064060

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.33819776
  Ewald energy   TEWEN  =     -8347.73220579
  -Hartree energ DENC   =    -61442.61243365
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.35118283
  PAW double counting   =     84683.98651492   -92117.57357749
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21601.25299259
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.21847241 eV

  energy without entropy =    -1006.21847241  energy(sigma->0) =    -1006.21847241


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4247: real time      0.4257
    SETDIJ:  cpu time      1.7567: real time      1.7608
    TRIAL :  cpu time      1.7438: real time      1.7482
    CORREC:  cpu time      3.1031: real time      3.1107
    CHARGE:  cpu time      0.1450: real time      0.1454
    --------------------------------------------
      LOOP:  cpu time      7.1744: real time      7.1920

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6529655E-04  (-0.3716562E-04)
 number of electron     771.0000023 magnetization      -1.0000000
 augmentation part      164.2016578 magnetization      -0.0064785

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.33819776
  Ewald energy   TEWEN  =     -8347.73220579
  -Hartree energ DENC   =    -61439.19822166
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.17906583
  PAW double counting   =     84687.04491794   -92120.68300662
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.44412676
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.21853771 eV

  energy without entropy =    -1006.21853771  energy(sigma->0) =    -1006.21853771


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4487: real time      0.4498
    SETDIJ:  cpu time      1.7750: real time      1.7792
    TRIAL :  cpu time      1.6957: real time      1.7000
    CORREC:  cpu time     12.4336: real time     12.4640
    CHARGE:  cpu time      0.1438: real time      0.1442
    --------------------------------------------
      LOOP:  cpu time     16.4981: real time     16.5384

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3481325E-04  (-0.5318003E-03)
 number of electron     771.0000023 magnetization      -1.0000000
 augmentation part      164.2066563 magnetization      -0.0084065

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.33819776
  Ewald energy   TEWEN  =     -8347.73220579
  -Hartree energ DENC   =    -61439.54256745
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.19383858
  PAW double counting   =     84687.28137316   -92121.05629269
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.97775769
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.21857252 eV

  energy without entropy =    -1006.21857252  energy(sigma->0) =    -1006.21857252


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4757: real time      0.4768
    SETDIJ:  cpu time      1.8257: real time      1.8300
    TRIAL :  cpu time      1.8740: real time      1.8787
    CORREC:  cpu time      3.1697: real time      3.1775
    CHARGE:  cpu time      0.1414: real time      0.1418
    --------------------------------------------
      LOOP:  cpu time      7.4876: real time      7.5059

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8920753E-03  (-0.6855435E-03)
 number of electron     771.0000023 magnetization      -1.0000000
 augmentation part      164.2092093 magnetization      -0.0071682

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.33819776
  Ewald energy   TEWEN  =     -8347.73220579
  -Hartree energ DENC   =    -61444.15158110
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.47504212
  PAW double counting   =     84680.17388768   -92113.53029951
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21600.06756320
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.21768044 eV

  energy without entropy =    -1006.21768044  energy(sigma->0) =    -1006.21768044


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4281: real time      0.4291
    SETDIJ:  cpu time      1.8627: real time      1.8671
    TRIAL :  cpu time      1.7774: real time      1.7818
    CORREC:  cpu time      3.0962: real time      3.1038
    CHARGE:  cpu time      0.1590: real time      0.1594
    --------------------------------------------
      LOOP:  cpu time      7.3246: real time      7.3424

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6648077E-03  (-0.2319743E-03)
 number of electron     771.0000023 magnetization      -1.0000000
 augmentation part      164.2100817 magnetization      -0.0061403

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.33819776
  Ewald energy   TEWEN  =     -8347.73220579
  -Hartree energ DENC   =    -61443.92521533
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.45759431
  PAW double counting   =     84680.80045290   -92114.32985695
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21600.10415375
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.21834525 eV

  energy without entropy =    -1006.21834525  energy(sigma->0) =    -1006.21834525


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4879: real time      0.4890
    SETDIJ:  cpu time      1.8537: real time      1.8581
    TRIAL :  cpu time      1.6966: real time      1.7009
    CORREC:  cpu time      3.1109: real time      3.1186
    CHARGE:  cpu time      0.1460: real time      0.1464
    --------------------------------------------
      LOOP:  cpu time      7.2963: real time      7.3142

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2084159E-03  (-0.2041848E-03)
 number of electron     771.0000023 magnetization      -1.0000000
 augmentation part      164.2109481 magnetization      -0.0056899

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.33819776
  Ewald energy   TEWEN  =     -8347.73220579
  -Hartree energ DENC   =    -61443.29170308
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.42045676
  PAW double counting   =     84681.36942708   -92114.93729767
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21600.66227032
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.21855367 eV

  energy without entropy =    -1006.21855367  energy(sigma->0) =    -1006.21855367


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  11)  ---------------------------------------


    POTLOK:  cpu time      0.4436: real time      0.4446
    SETDIJ:  cpu time      1.8167: real time      1.8210
    TRIAL :  cpu time      1.6979: real time      1.7022
    CORREC:  cpu time      3.0627: real time      3.0702
    CHARGE:  cpu time      0.1464: real time      0.1467
    --------------------------------------------
      LOOP:  cpu time      7.1683: real time      7.1861

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1607942E-03  (-0.7012727E-04)
 number of electron     771.0000023 magnetization      -1.0000000
 augmentation part      164.2087998 magnetization      -0.0059682

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.33819776
  Ewald energy   TEWEN  =     -8347.73220579
  -Hartree energ DENC   =    -61442.35880823
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.35807502
  PAW double counting   =     84683.19307728   -92116.92621696
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21601.36767514
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.21871446 eV

  energy without entropy =    -1006.21871446  energy(sigma->0) =    -1006.21871446


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  12)  ---------------------------------------


    POTLOK:  cpu time      0.4440: real time      0.4451
    SETDIJ:  cpu time      1.8181: real time      1.8223
    TRIAL :  cpu time      1.8485: real time      1.8531
    CORREC:  cpu time      3.2302: real time      3.2381
    CHARGE:  cpu time      0.1467: real time      0.1471
    --------------------------------------------
      LOOP:  cpu time      7.4882: real time      7.5069

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4194511E-04  (-0.3664075E-04)
 number of electron     771.0000023 magnetization      -1.0000000
 augmentation part      164.2054627 magnetization      -0.0064928

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.33819776
  Ewald energy   TEWEN  =     -8347.73220579
  -Hartree energ DENC   =    -61441.84036953
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.32708578
  PAW double counting   =     84683.87717506   -92117.55361275
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21601.91186853
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.21875641 eV

  energy without entropy =    -1006.21875641  energy(sigma->0) =    -1006.21875641


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  13)  ---------------------------------------


    POTLOK:  cpu time      0.4259: real time      0.4269
    SETDIJ:  cpu time      1.8083: real time      1.8126
    TRIAL :  cpu time      1.8514: real time      1.8560
    CORREC:  cpu time      3.1809: real time      3.1886
    CHARGE:  cpu time      0.1660: real time      0.1664
    --------------------------------------------
      LOOP:  cpu time      7.4333: real time      7.4518

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1203615E-04  (-0.2097165E-04)
 number of electron     771.0000023 magnetization      -1.0000000
 augmentation part      164.2024316 magnetization      -0.0066049

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.33819776
  Ewald energy   TEWEN  =     -8347.73220579
  -Hartree energ DENC   =    -61441.53874815
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30723281
  PAW double counting   =     84684.60164381   -92118.22035110
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21602.25137938
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.21876844 eV

  energy without entropy =    -1006.21876844  energy(sigma->0) =    -1006.21876844


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  14)  ---------------------------------------


    POTLOK:  cpu time      0.4612: real time      0.4623
    SETDIJ:  cpu time      1.8388: real time      1.8431
    TRIAL :  cpu time      1.6992: real time      1.7034
    CORREC:  cpu time      3.1026: real time      3.1102
    CHARGE:  cpu time      0.1634: real time      0.1637
    --------------------------------------------
      LOOP:  cpu time      7.2663: real time      7.2841

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8990624E-05  (-0.1248633E-04)
 number of electron     771.0000023 magnetization      -1.0000000
 augmentation part      164.2002969 magnetization      -0.0064692

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.33819776
  Ewald energy   TEWEN  =     -8347.73220579
  -Hartree energ DENC   =    -61441.36006805
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.29519634
  PAW double counting   =     84685.12754042   -92118.70683225
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21602.45744746
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.21877743 eV

  energy without entropy =    -1006.21877743  energy(sigma->0) =    -1006.21877743


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  15)  ---------------------------------------


    POTLOK:  cpu time      0.4489: real time      0.4499
    SETDIJ:  cpu time      1.8180: real time      1.8223
    TRIAL :  cpu time      1.6951: real time      1.6994
    CORREC:  cpu time      3.0606: real time      3.0681
    CHARGE:  cpu time      0.1386: real time      0.1389
    --------------------------------------------
      LOOP:  cpu time      7.1621: real time      7.1800

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1090292E-04  (-0.1143584E-04)
 number of electron     771.0000023 magnetization      -1.0000000
 augmentation part      164.1992820 magnetization      -0.0061599

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.33819776
  Ewald energy   TEWEN  =     -8347.73220579
  -Hartree energ DENC   =    -61441.15969842
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28424019
  PAW double counting   =     84685.34815299   -92118.88329247
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21602.69102419
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.21878834 eV

  energy without entropy =    -1006.21878834  energy(sigma->0) =    -1006.21878834


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  16)  ---------------------------------------


    POTLOK:  cpu time      0.4401: real time      0.4411
    SETDIJ:  cpu time      1.8247: real time      1.8290
    TRIAL :  cpu time      1.8418: real time      1.8464
    CORREC:  cpu time      3.1690: real time      3.1768
    CHARGE:  cpu time      0.1382: real time      0.1385
    --------------------------------------------
      LOOP:  cpu time      7.4145: real time      7.4330

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1884502E-04  (-0.8937936E-05)
 number of electron     771.0000023 magnetization      -1.0000000
 augmentation part      164.1995263 magnetization      -0.0062621

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.33819776
  Ewald energy   TEWEN  =     -8347.73220579
  -Hartree energ DENC   =    -61440.98987591
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.27386233
  PAW double counting   =     84685.63738212   -92119.21656392
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21602.80644538
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.21880718 eV

  energy without entropy =    -1006.21880718  energy(sigma->0) =    -1006.21880718


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  17)  ---------------------------------------


    POTLOK:  cpu time      0.4263: real time      0.4273
    SETDIJ:  cpu time      1.8074: real time      1.8117
    TRIAL :  cpu time      1.7678: real time      1.7722
    CORREC:  cpu time      2.7083: real time      2.7147
    CHARGE:  cpu time      0.1378: real time      0.1381
    --------------------------------------------
      LOOP:  cpu time      6.8488: real time      6.8661

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1467890E-04  ( 0.1067857E-04)
 number of electron     771.0000023 magnetization      -1.0000000
 augmentation part      164.2013197 magnetization      -0.0066189

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.33819776
  Ewald energy   TEWEN  =     -8347.73220579
  -Hartree energ DENC   =    -61440.96467492
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.27301506
  PAW double counting   =     84685.56285644   -92119.13959917
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21602.83325284
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.21882186 eV

  energy without entropy =    -1006.21882186  energy(sigma->0) =    -1006.21882186


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  18)  ---------------------------------------


    POTLOK:  cpu time      0.4267: real time      0.4277
    SETDIJ:  cpu time      1.8368: real time      1.8411
    TRIAL :  cpu time      1.8835: real time      1.8882
    CORREC:  cpu time      3.1492: real time      3.1569
    CHARGE:  cpu time      0.1424: real time      0.1427
    --------------------------------------------
      LOOP:  cpu time      7.4398: real time      7.4579

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2217750E-04  (-0.8071091E-05)
 number of electron     771.0000023 magnetization      -1.0000000
 augmentation part      164.2012285 magnetization      -0.0065340

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.33819776
  Ewald energy   TEWEN  =     -8347.73220579
  -Hartree energ DENC   =    -61440.97133948
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.27415649
  PAW double counting   =     84685.31966684   -92118.94278636
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21602.78137510
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.21884404 eV

  energy without entropy =    -1006.21884404  energy(sigma->0) =    -1006.21884404


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  19)  ---------------------------------------


    POTLOK:  cpu time      0.4538: real time      0.4549
    SETDIJ:  cpu time      1.8129: real time      1.8171
    TRIAL :  cpu time      1.7302: real time      1.7345
    CORREC:  cpu time      3.0754: real time      3.0830
    CHARGE:  cpu time      0.1381: real time      0.1384
    --------------------------------------------
      LOOP:  cpu time      7.2117: real time      7.2293

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6297574E-05  (-0.9641876E-06)
 number of electron     771.0000023 magnetization      -1.0000000
 augmentation part      164.2011360 magnetization      -0.0064565

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.33819776
  Ewald energy   TEWEN  =     -8347.73220579
  -Hartree energ DENC   =    -61440.97290149
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.27438285
  PAW double counting   =     84685.30124188   -92118.91929439
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21602.78511276
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.21885034 eV

  energy without entropy =    -1006.21885034  energy(sigma->0) =    -1006.21885034


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  20)  ---------------------------------------


    POTLOK:  cpu time      0.4258: real time      0.4268
    SETDIJ:  cpu time      1.8275: real time      1.8318
    TRIAL :  cpu time      1.8985: real time      1.9033
    CORREC:  cpu time      3.1997: real time      3.2075
    CHARGE:  cpu time      0.1398: real time      0.1402
    --------------------------------------------
      LOOP:  cpu time      7.4926: real time      7.5108

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2403685E-06  (-0.3897720E-06)
 number of electron     771.0000023 magnetization      -1.0000000
 augmentation part      164.2010640 magnetization      -0.0064054

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.33819776
  Ewald energy   TEWEN  =     -8347.73220579
  -Hartree energ DENC   =    -61440.97658631
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.27472608
  PAW double counting   =     84685.28062419   -92118.89361495
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21602.78683268
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.21885009 eV

  energy without entropy =    -1006.21885009  energy(sigma->0) =    -1006.21885009


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  21)  ---------------------------------------


    POTLOK:  cpu time      0.4299: real time      0.4309
    SETDIJ:  cpu time      1.8475: real time      1.8519
    TRIAL :  cpu time      1.7082: real time      1.7125
    CORREC:  cpu time      3.1318: real time      3.1394
    CHARGE:  cpu time      0.1387: real time      0.1391
    --------------------------------------------
      LOOP:  cpu time      7.2573: real time      7.2750

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3378955E-06  (-0.5556366E-06)
 number of electron     771.0000023 magnetization      -1.0000000
 augmentation part      164.2009888 magnetization      -0.0063752

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.33819776
  Ewald energy   TEWEN  =     -8347.73220579
  -Hartree energ DENC   =    -61440.98079731
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.27508101
  PAW double counting   =     84685.26112719   -92118.87003911
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21602.78705512
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.21884976 eV

  energy without entropy =    -1006.21884976  energy(sigma->0) =    -1006.21884976


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  22)  ---------------------------------------


    POTLOK:  cpu time      0.4257: real time      0.4267
    SETDIJ:  cpu time      1.8197: real time      1.8240
    TRIAL :  cpu time      1.8107: real time      1.8153
    CORREC:  cpu time      3.0967: real time      3.1042
    CHARGE:  cpu time      0.1567: real time      0.1571
    --------------------------------------------
      LOOP:  cpu time      7.3107: real time      7.3288

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4207977E-06  (-0.5457640E-06)
 number of electron     771.0000023 magnetization      -1.0000000
 augmentation part      164.2009681 magnetization      -0.0063816

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.33819776
  Ewald energy   TEWEN  =     -8347.73220579
  -Hartree energ DENC   =    -61440.98858464
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.27571221
  PAW double counting   =     84685.22657875   -92118.83044271
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21602.78494735
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.21885018 eV

  energy without entropy =    -1006.21885018  energy(sigma->0) =    -1006.21885018


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  23)  ---------------------------------------


    POTLOK:  cpu time      0.4475: real time      0.4485
    SETDIJ:  cpu time      1.8548: real time      1.8592
    TRIAL :  cpu time      1.7415: real time      1.7459
    CORREC:  cpu time      3.1071: real time      3.1147
    CHARGE:  cpu time      0.1390: real time      0.1393
    --------------------------------------------
      LOOP:  cpu time      7.2914: real time      7.3092

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5021429E-06  (-0.1102530E-05)
 number of electron     771.0000023 magnetization      -1.0000000
 augmentation part      164.2009362 magnetization      -0.0063842

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.33819776
  Ewald energy   TEWEN  =     -8347.73220579
  -Hartree energ DENC   =    -61440.99484098
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.27621660
  PAW double counting   =     84685.19739480   -92118.79890412
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21602.78155056
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.21885068 eV

  energy without entropy =    -1006.21885068  energy(sigma->0) =    -1006.21885068


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  24)  ---------------------------------------


    POTLOK:  cpu time      0.4302: real time      0.4312
    SETDIJ:  cpu time      1.8351: real time      1.8394
    TRIAL :  cpu time      1.8273: real time      1.8319
    CORREC:  cpu time      2.6957: real time      2.7021
    CHARGE:  cpu time      0.1613: real time      0.1617
    --------------------------------------------
      LOOP:  cpu time      6.9507: real time      6.9675

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1098379E-05  ( 0.8629832E-06)
 number of electron     771.0000023 magnetization      -1.0000000
 augmentation part      164.2009632 magnetization      -0.0063686

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.33819776
  Ewald energy   TEWEN  =     -8347.73220579
  -Hartree energ DENC   =    -61441.00943127
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.27739069
  PAW double counting   =     84685.12945596   -92118.72653781
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21602.77256291
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.21885178 eV

  energy without entropy =    -1006.21885178  energy(sigma->0) =    -1006.21885178


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  25)  ---------------------------------------


    POTLOK:  cpu time      0.4534: real time      0.4544
    SETDIJ:  cpu time      1.8185: real time      1.8228
    TRIAL :  cpu time      1.7675: real time      1.7719
    CORREC:  cpu time      3.1032: real time      3.1108
    CHARGE:  cpu time      0.1530: real time      0.1534
    --------------------------------------------
      LOOP:  cpu time      7.2965: real time      7.3145

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1186490E-05  (-0.2385098E-05)
 number of electron     771.0000023 magnetization      -1.0000000
 augmentation part      164.2012771 magnetization      -0.0063254

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.33819776
  Ewald energy   TEWEN  =     -8347.73220579
  -Hartree energ DENC   =    -61441.00841644
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.27743259
  PAW double counting   =     84685.11310915   -92118.71031120
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21602.77350065
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.21885296 eV

  energy without entropy =    -1006.21885296  energy(sigma->0) =    -1006.21885296


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  26)  ---------------------------------------


    POTLOK:  cpu time      0.4332: real time      0.4342
    SETDIJ:  cpu time      1.8089: real time      1.8132
    TRIAL :  cpu time      1.7818: real time      1.7863
    CORREC:  cpu time      3.2039: real time      3.2117
    CHARGE:  cpu time      0.1385: real time      0.1388
    --------------------------------------------
      LOOP:  cpu time      7.3674: real time      7.3856

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3562760E-05  (-0.6073631E-05)
 number of electron     771.0000023 magnetization      -1.0000000
 augmentation part      164.2011854 magnetization      -0.0063195

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.33819776
  Ewald energy   TEWEN  =     -8347.73220579
  -Hartree energ DENC   =    -61441.05490959
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.27978054
  PAW double counting   =     84685.06680685   -92118.68438496
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21602.70898294
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.21885653 eV

  energy without entropy =    -1006.21885653  energy(sigma->0) =    -1006.21885653


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  27)  ---------------------------------------


    POTLOK:  cpu time      0.4272: real time      0.4282
    SETDIJ:  cpu time      1.8154: real time      1.8197
    TRIAL :  cpu time      1.7837: real time      1.7882
    CORREC:  cpu time      3.1360: real time      3.1437
    CHARGE:  cpu time      0.1384: real time      0.1388
    --------------------------------------------
      LOOP:  cpu time      7.3021: real time      7.3199

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2534114E-05  (-0.3760220E-05)
 number of electron     771.0000023 magnetization      -1.0000000
 augmentation part      164.2013507 magnetization      -0.0062480

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.33819776
  Ewald energy   TEWEN  =     -8347.73220579
  -Hartree energ DENC   =    -61441.02591512
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28101023
  PAW double counting   =     84684.58290239   -92118.16105884
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21602.77862622
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.21885399 eV

  energy without entropy =    -1006.21885399  energy(sigma->0) =    -1006.21885399


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  28)  ---------------------------------------


    POTLOK:  cpu time      0.4282: real time      0.4292
    SETDIJ:  cpu time      1.8159: real time      1.8202
    TRIAL :  cpu time      1.7695: real time      1.7739
    CORREC:  cpu time      3.1910: real time      3.2000
    CHARGE:  cpu time      0.1622: real time      0.1626
    --------------------------------------------
      LOOP:  cpu time      7.3680: real time      7.3874

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1177556E-05  (-0.1112570E-05)
 number of electron     771.0000023 magnetization      -1.0000000
 augmentation part      164.2011323 magnetization      -0.0062312

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.33819776
  Ewald energy   TEWEN  =     -8347.73220579
  -Hartree energ DENC   =    -61441.09391436
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28351565
  PAW double counting   =     84684.68709525   -92118.29224127
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21602.68614402
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.21885517 eV

  energy without entropy =    -1006.21885517  energy(sigma->0) =    -1006.21885517


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  29)  ---------------------------------------


    POTLOK:  cpu time      0.5194: real time      0.5207
    SETDIJ:  cpu time      1.8312: real time      1.8361
    TRIAL :  cpu time      1.7206: real time      1.7257
    CORREC:  cpu time      3.0724: real time      3.0809
    CHARGE:  cpu time      0.1435: real time      0.1439
    --------------------------------------------
      LOOP:  cpu time      7.2882: real time      7.3086

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6375922E-06  (-0.8913586E-06)
 number of electron     771.0000023 magnetization      -1.0000000
 augmentation part      164.2008169 magnetization      -0.0062468

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.33819776
  Ewald energy   TEWEN  =     -8347.73220579
  -Hartree energ DENC   =    -61441.09773834
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28345281
  PAW double counting   =     84684.72608645   -92118.32445266
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21602.68903636
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.21885453 eV

  energy without entropy =    -1006.21885453  energy(sigma->0) =    -1006.21885453


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  30)  ---------------------------------------


    POTLOK:  cpu time      0.4880: real time      0.4894
    SETDIJ:  cpu time      1.8363: real time      1.8411
    TRIAL :  cpu time      1.7746: real time      1.7798
    CORREC:  cpu time      3.1603: real time      3.1689
    CHARGE:  cpu time      0.1386: real time      0.1389
    --------------------------------------------
      LOOP:  cpu time      7.3992: real time      7.4196

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6894697E-07  (-0.5721504E-06)
 number of electron     771.0000023 magnetization      -1.0000000
 augmentation part      164.2007829 magnetization      -0.0062320

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.33819776
  Ewald energy   TEWEN  =     -8347.73220579
  -Hartree energ DENC   =    -61441.07416120
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28230423
  PAW double counting   =     84684.73398380   -92118.31399181
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21602.72982319
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.21885460 eV

  energy without entropy =    -1006.21885460  energy(sigma->0) =    -1006.21885460


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  31)  ---------------------------------------


    POTLOK:  cpu time      0.4275: real time      0.4288
    SETDIJ:  cpu time      1.8190: real time      1.8238
    TRIAL :  cpu time      1.8004: real time      1.8056
    CORREC:  cpu time      3.0755: real time      3.0839
    CHARGE:  cpu time      0.1385: real time      0.1388
    --------------------------------------------
      LOOP:  cpu time      7.2619: real time      7.2822

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3425375E-06  (-0.8643133E-06)
 number of electron     771.0000023 magnetization      -1.0000000
 augmentation part      164.2005616 magnetization      -0.0062363

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.33819776
  Ewald energy   TEWEN  =     -8347.73220579
  -Hartree energ DENC   =    -61441.08917974
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28271836
  PAW double counting   =     84684.77699486   -92118.36094585
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21602.71127546
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.21885426 eV

  energy without entropy =    -1006.21885426  energy(sigma->0) =    -1006.21885426


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  32)  ---------------------------------------


    POTLOK:  cpu time      0.4264: real time      0.4275
    SETDIJ:  cpu time      1.8034: real time      1.8083
    TRIAL :  cpu time      1.7618: real time      1.7670
    CORREC:  cpu time      3.1484: real time      3.1570
    CHARGE:  cpu time      0.1583: real time      0.1587
    --------------------------------------------
      LOOP:  cpu time      7.2995: real time      7.3198

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4335743E-06  (-0.6227283E-06)
 number of electron     771.0000023 magnetization      -1.0000000
 augmentation part      164.2005392 magnetization      -0.0062242

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.33819776
  Ewald energy   TEWEN  =     -8347.73220579
  -Hartree energ DENC   =    -61441.07785315
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28198231
  PAW double counting   =     84684.80683366   -92118.38031623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21602.73233485
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.21885469 eV

  energy without entropy =    -1006.21885469  energy(sigma->0) =    -1006.21885469


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  33)  ---------------------------------------


    POTLOK:  cpu time      0.5077: real time      0.5092
    SETDIJ:  cpu time      1.8065: real time      1.8112
    TRIAL :  cpu time      1.7007: real time      1.7058
    CORREC:  cpu time      3.0789: real time      3.0875
    CHARGE:  cpu time      0.1432: real time      0.1435
    --------------------------------------------
      LOOP:  cpu time      7.2383: real time      7.2586

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1170993E-06  (-0.1191480E-05)
 number of electron     771.0000023 magnetization      -1.0000000
 augmentation part      164.2002466 magnetization      -0.0062365

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.33819776
  Ewald energy   TEWEN  =     -8347.73220579
  -Hartree energ DENC   =    -61441.09068206
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28227631
  PAW double counting   =     84684.85138231   -92118.42888104
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21602.71578389
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.21885481 eV

  energy without entropy =    -1006.21885481  energy(sigma->0) =    -1006.21885481


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  34)  ---------------------------------------


    POTLOK:  cpu time      0.4883: real time      0.4897
    SETDIJ:  cpu time      1.8070: real time      1.8119
    TRIAL :  cpu time      1.7037: real time      1.7084
    CORREC:  cpu time      3.4027: real time      3.4121
    CHARGE:  cpu time      0.1380: real time      0.1383
    --------------------------------------------
      LOOP:  cpu time      7.5408: real time      7.5619

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1240711E-05  (-0.4563967E-06)
 number of electron     771.0000023 magnetization      -1.0000000
 augmentation part      164.2003359 magnetization      -0.0062207

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.33819776
  Ewald energy   TEWEN  =     -8347.73220579
  -Hartree energ DENC   =    -61441.06226039
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28077675
  PAW double counting   =     84684.87506654   -92118.43504104
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21602.76023149
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.21885605 eV

  energy without entropy =    -1006.21885605  energy(sigma->0) =    -1006.21885605


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  35)  ---------------------------------------


    POTLOK:  cpu time      0.4272: real time      0.4283
    SETDIJ:  cpu time      1.8217: real time      1.8266
    TRIAL :  cpu time      1.8272: real time      1.8326
    CORREC:  cpu time      3.0942: real time      3.1028
    CHARGE:  cpu time      0.1381: real time      0.1384
    --------------------------------------------
      LOOP:  cpu time      7.3096: real time      7.3299

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2242450E-07  (-0.5903252E-06)
 number of electron     771.0000023 magnetization      -1.0000000
 augmentation part      164.2003571 magnetization      -0.0062066

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.33819776
  Ewald energy   TEWEN  =     -8347.73220579
  -Hartree energ DENC   =    -61441.08430704
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28154784
  PAW double counting   =     84684.91364918   -92118.48411019
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21602.72846938
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.21885603 eV

  energy without entropy =    -1006.21885603  energy(sigma->0) =    -1006.21885603


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  36)  ---------------------------------------


    POTLOK:  cpu time      0.4281: real time      0.4293
    SETDIJ:  cpu time      1.7985: real time      1.8031
    TRIAL :  cpu time      1.7826: real time      1.7878
    CORREC:  cpu time      3.1320: real time      3.1406
    CHARGE:  cpu time      0.1562: real time      0.1568
    --------------------------------------------
      LOOP:  cpu time      7.2984: real time      7.3191

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1213921E-06  (-0.1532555E-05)
 number of electron     771.0000023 magnetization      -1.0000000
 augmentation part      164.1998552 magnetization      -0.0062521

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.33819776
  Ewald energy   TEWEN  =     -8347.73220579
  -Hartree energ DENC   =    -61441.09943820
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28193067
  PAW double counting   =     84684.96170269   -92118.53857849
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21602.70730639
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.21885615 eV

  energy without entropy =    -1006.21885615  energy(sigma->0) =    -1006.21885615


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  37)  ---------------------------------------


    POTLOK:  cpu time      0.5005: real time      0.5020
    SETDIJ:  cpu time      1.8430: real time      1.8478
    TRIAL :  cpu time      1.7112: real time      1.7163
    CORREC:  cpu time      3.0576: real time      3.0661
    CHARGE:  cpu time      0.1386: real time      0.1390
    --------------------------------------------
      LOOP:  cpu time      7.2524: real time      7.2726

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1204709E-05  (-0.1801065E-05)
 number of electron     771.0000023 magnetization      -1.0000000
 augmentation part      164.2001467 magnetization      -0.0062153

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.33819776
  Ewald energy   TEWEN  =     -8347.73220579
  -Hartree energ DENC   =    -61441.01596489
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.27838663
  PAW double counting   =     84684.90976332   -92118.44423254
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21602.82964345
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.21885735 eV

  energy without entropy =    -1006.21885735  energy(sigma->0) =    -1006.21885735


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  38)  ---------------------------------------


    POTLOK:  cpu time      0.4563: real time      0.4574
    SETDIJ:  cpu time      1.8453: real time      1.8502
    TRIAL :  cpu time      1.7018: real time      1.7067
    CORREC:  cpu time      3.1522: real time      3.1609
    CHARGE:  cpu time      0.1381: real time      0.1385
    --------------------------------------------
      LOOP:  cpu time      7.2943: real time      7.3163

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1010645E-05  (-0.4241215E-06)
 number of electron     771.0000023 magnetization      -1.0000000
 augmentation part      164.2002504 magnetization      -0.0061974

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.33819776
  Ewald energy   TEWEN  =     -8347.73220579
  -Hartree energ DENC   =    -61441.07406679
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28060532
  PAW double counting   =     84684.98417296   -92118.54725584
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21602.74514759
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.21885837 eV

  energy without entropy =    -1006.21885837  energy(sigma->0) =    -1006.21885837


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  39)  ---------------------------------------


    POTLOK:  cpu time      0.4279: real time      0.4292
    SETDIJ:  cpu time      1.8187: real time      1.8234
    TRIAL :  cpu time      1.7688: real time      1.7741
    CORREC:  cpu time     12.6317: real time     12.6666
    CHARGE:  cpu time      0.1544: real time      0.1548
    --------------------------------------------
      LOOP:  cpu time     16.8024: real time     16.8493

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3851455E-06  ( 0.1997310E-07)
 number of electron     771.0000023 magnetization      -1.0000000
 augmentation part      164.1998966 magnetization      -0.0061057

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.33819776
  Ewald energy   TEWEN  =     -8347.73220579
  -Hartree energ DENC   =    -61441.09830018
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28143970
  PAW double counting   =     84685.03031328   -92118.60518499
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21602.70996013
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.21885875 eV

  energy without entropy =    -1006.21885875  energy(sigma->0) =    -1006.21885875


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  40)  ---------------------------------------


    POTLOK:  cpu time      0.5201: real time      0.5214
    SETDIJ:  cpu time      1.8360: real time      1.8409
    TRIAL :  cpu time      1.7310: real time      1.7362
    CORREC:  cpu time      3.1478: real time      3.1567
    CHARGE:  cpu time      0.1724: real time      0.1728
    --------------------------------------------
      LOOP:  cpu time      7.4085: real time      7.4294

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3484689E-05  (-0.7557615E-06)
 number of electron     771.0000023 magnetization      -1.0000000
 augmentation part      164.1995988 magnetization      -0.0061201

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.33819776
  Ewald energy   TEWEN  =     -8347.73220579
  -Hartree energ DENC   =    -61441.11289240
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.27976722
  PAW double counting   =     84685.42943306   -92119.00940974
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21602.68859395
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.21886224 eV

  energy without entropy =    -1006.21886224  energy(sigma->0) =    -1006.21886224


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  41)  ---------------------------------------


    POTLOK:  cpu time      0.4847: real time      0.4861
    SETDIJ:  cpu time      1.8119: real time      1.8167
    TRIAL :  cpu time      1.7865: real time      1.7914
    CORREC:  cpu time      2.8008: real time      2.8085
    CHARGE:  cpu time      0.1475: real time      0.1479
    --------------------------------------------
      LOOP:  cpu time      7.0325: real time      7.0518

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7157665E-05  ( 0.1051694E-06)
 number of electron     771.0000023 magnetization      -1.0000000
 augmentation part      164.1994224 magnetization      -0.0061901

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.33819776
  Ewald energy   TEWEN  =     -8347.73220579
  -Hartree energ DENC   =    -61441.06973991
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.27765649
  PAW double counting   =     84685.46068519   -92119.01902302
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21602.75128171
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.21886939 eV

  energy without entropy =    -1006.21886939  energy(sigma->0) =    -1006.21886939


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  42)  ---------------------------------------


    POTLOK:  cpu time      0.4262: real time      0.4272
    SETDIJ:  cpu time      1.8272: real time      1.8315
    TRIAL :  cpu time      1.8471: real time      1.8517
    CORREC:  cpu time      3.1198: real time      3.1274
    CHARGE:  cpu time      0.1387: real time      0.1391
    --------------------------------------------
      LOOP:  cpu time      7.3602: real time      7.3782

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3007095E-05  (-0.1271208E-05)
 number of electron     771.0000023 magnetization      -1.0000000
 augmentation part      164.1996736 magnetization      -0.0061653

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.33819776
  Ewald energy   TEWEN  =     -8347.73220579
  -Hartree energ DENC   =    -61441.01578552
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.27595066
  PAW double counting   =     84685.36777090   -92118.89915584
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21602.83048618
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.21887240 eV

  energy without entropy =    -1006.21887240  energy(sigma->0) =    -1006.21887240


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  43)  ---------------------------------------


    POTLOK:  cpu time      0.4260: real time      0.4270
    SETDIJ:  cpu time      1.8311: real time      1.8354
    TRIAL :  cpu time      1.7560: real time      1.7604
    CORREC:  cpu time      3.2041: real time      3.2120
    CHARGE:  cpu time      0.1477: real time      0.1480
    --------------------------------------------
      LOOP:  cpu time      7.3656: real time      7.3840

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3959431E-06  (-0.1122637E-06)
 number of electron     771.0000023 magnetization      -1.0000000
 augmentation part      164.1997291 magnetization      -0.0061607

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.33819776
  Ewald energy   TEWEN  =     -8347.73220579
  -Hartree energ DENC   =    -61441.06166144
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.27783730
  PAW double counting   =     84685.40622198   -92118.95967643
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21602.76442777
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.21887280 eV

  energy without entropy =    -1006.21887280  energy(sigma->0) =    -1006.21887280


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  44)  ---------------------------------------


    POTLOK:  cpu time      0.5003: real time      0.5015
    SETDIJ:  cpu time      1.8858: real time      1.8903
    TRIAL :  cpu time      1.7460: real time      1.7507
    CORREC:  cpu time      3.1493: real time      3.1569
    CHARGE:  cpu time      0.1460: real time      0.1464
    --------------------------------------------
      LOOP:  cpu time      7.4285: real time      7.4470

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2088200E-06  (-0.7756351E-07)
 number of electron     771.0000023 magnetization      -1.0000000
 augmentation part      164.1997467 magnetization      -0.0061605

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.33819776
  Ewald energy   TEWEN  =     -8347.73220579
  -Hartree energ DENC   =    -61441.07013613
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.27825154
  PAW double counting   =     84685.40530031   -92118.96266171
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21602.75246017
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.21887259 eV

  energy without entropy =    -1006.21887259  energy(sigma->0) =    -1006.21887259


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  45)  ---------------------------------------


    POTLOK:  cpu time      0.4917: real time      0.4928
    SETDIJ:  cpu time      1.8352: real time      1.8399
    TRIAL :  cpu time      1.7561: real time      1.7612
    CORREC:  cpu time      3.1544: real time      3.1630
    CHARGE:  cpu time      0.1382: real time      0.1386
    --------------------------------------------
      LOOP:  cpu time      7.3765: real time      7.3978

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1567969E-06  (-0.6500772E-07)
 number of electron     771.0000023 magnetization      -1.0000000
 augmentation part      164.1997614 magnetization      -0.0061609

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.33819776
  Ewald energy   TEWEN  =     -8347.73220579
  -Hartree energ DENC   =    -61441.07111623
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.27837771
  PAW double counting   =     84685.39561998   -92118.95326484
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21602.75132262
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.21887243 eV

  energy without entropy =    -1006.21887243  energy(sigma->0) =    -1006.21887243


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  46)  ---------------------------------------


    POTLOK:  cpu time      0.4268: real time      0.4278
    SETDIJ:  cpu time      1.8346: real time      1.8397
    TRIAL :  cpu time      1.8310: real time      1.8364
    CORREC:  cpu time      3.1651: real time      3.1739
    CHARGE:  cpu time      0.1386: real time      0.1389
    --------------------------------------------
      LOOP:  cpu time      7.3973: real time      7.4179

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1665176E-06  (-0.5746485E-07)
 number of electron     771.0000023 magnetization      -1.0000000
 augmentation part      164.1997743 magnetization      -0.0061616

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.33819776
  Ewald energy   TEWEN  =     -8347.73220579
  -Hartree energ DENC   =    -61441.07182826
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.27847876
  PAW double counting   =     84685.38733855   -92118.94520089
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21602.75049399
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.21887226 eV

  energy without entropy =    -1006.21887226  energy(sigma->0) =    -1006.21887226


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  47)  ---------------------------------------


    POTLOK:  cpu time      0.4298: real time      0.4312
    SETDIJ:  cpu time      1.8266: real time      1.8315
    TRIAL :  cpu time      1.7045: real time      1.7093
    CORREC:  cpu time      3.2444: real time      3.2535
    CHARGE:  cpu time      0.1662: real time      0.1666
    --------------------------------------------
      LOOP:  cpu time      7.3724: real time      7.3933

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1712906E-06  (-0.5215164E-07)
 number of electron     771.0000023 magnetization      -1.0000000
 augmentation part      164.1997859 magnetization      -0.0061623

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.33819776
  Ewald energy   TEWEN  =     -8347.73220579
  -Hartree energ DENC   =    -61441.07238316
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.27856377
  PAW double counting   =     84685.38003454   -92118.93808185
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21602.74983897
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.21887209 eV

  energy without entropy =    -1006.21887209  energy(sigma->0) =    -1006.21887209


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  48)  ---------------------------------------


    POTLOK:  cpu time      0.5065: real time      0.5077
    SETDIJ:  cpu time      1.8205: real time      1.8254
    TRIAL :  cpu time      1.7045: real time      1.7095
    CORREC:  cpu time      3.0832: real time      3.0920
    CHARGE:  cpu time      0.1391: real time      0.1394
    --------------------------------------------
      LOOP:  cpu time      7.2549: real time      7.2752

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1726876E-06  (-0.4816835E-07)
 number of electron     771.0000023 magnetization      -1.0000000
 augmentation part      164.1997965 magnetization      -0.0061631

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.33819776
  Ewald energy   TEWEN  =     -8347.73220579
  -Hartree energ DENC   =    -61441.07282176
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.27863691
  PAW double counting   =     84685.37344803   -92118.93165937
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21602.74930930
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.21887192 eV

  energy without entropy =    -1006.21887192  energy(sigma->0) =    -1006.21887192


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  49)  ---------------------------------------


    POTLOK:  cpu time      0.4861: real time      0.4875
    SETDIJ:  cpu time      1.8148: real time      1.8194
    TRIAL :  cpu time      1.7150: real time      1.7201
    CORREC:  cpu time      3.1202: real time      3.1288
    CHARGE:  cpu time      0.1489: real time      0.1492
    --------------------------------------------
      LOOP:  cpu time      7.2863: real time      7.3066

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1718872E-06  (-0.4472108E-07)
 number of electron     771.0000023 magnetization      -1.0000000
 augmentation part      164.1998063 magnetization      -0.0061640

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.33819776
  Ewald energy   TEWEN  =     -8347.73220579
  -Hartree energ DENC   =    -61441.07316519
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.27870073
  PAW double counting   =     84685.36740165   -92118.92576277
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21602.74887973
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.21887175 eV

  energy without entropy =    -1006.21887175  energy(sigma->0) =    -1006.21887175


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  50)  ---------------------------------------


    POTLOK:  cpu time      0.4683: real time      0.4697
    SETDIJ:  cpu time      1.8079: real time      1.8127
    TRIAL :  cpu time      1.8040: real time      1.8093
    CORREC:  cpu time      3.0915: real time      3.1000
    CHARGE:  cpu time      0.1374: real time      0.1377
    --------------------------------------------
      LOOP:  cpu time      7.3102: real time      7.3307

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1707376E-06  (-0.4158368E-07)
 number of electron     771.0000023 magnetization      -1.0000000
 augmentation part      164.1998154 magnetization      -0.0061649

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.33819776
  Ewald energy   TEWEN  =     -8347.73220579
  -Hartree energ DENC   =    -61441.07342992
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.27875680
  PAW double counting   =     84685.36180759   -92118.92030717
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21602.74853244
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.21887158 eV

  energy without entropy =    -1006.21887158  energy(sigma->0) =    -1006.21887158


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  51)  ---------------------------------------


    POTLOK:  cpu time      0.4281: real time      0.4292
    SETDIJ:  cpu time      1.8111: real time      1.8160
    TRIAL :  cpu time      1.7516: real time      1.7568
    CORREC:  cpu time      3.0727: real time      3.0812
    CHARGE:  cpu time      0.1436: real time      0.1440
    --------------------------------------------
      LOOP:  cpu time      7.2084: real time      7.2285

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1686130E-06  (-0.3867394E-07)
 number of electron     771.0000023 magnetization      -1.0000000
 augmentation part      164.1998238 magnetization      -0.0061658

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.33819776
  Ewald energy   TEWEN  =     -8347.73220579
  -Hartree energ DENC   =    -61441.07362936
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.27880632
  PAW double counting   =     84685.35660982   -92118.91523825
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21602.74825351
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.21887141 eV

  energy without entropy =    -1006.21887141  energy(sigma->0) =    -1006.21887141


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  52)  ---------------------------------------


    POTLOK:  cpu time      0.4462: real time      0.4472
    SETDIJ:  cpu time      1.7937: real time      1.7986
    TRIAL :  cpu time      1.8000: real time      1.8053
    CORREC:  cpu time      3.0776: real time      3.0862
    CHARGE:  cpu time      0.1376: real time      0.1379
    --------------------------------------------
      LOOP:  cpu time      7.2559: real time      7.2764

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1656445E-06  (-0.3593209E-07)
 number of electron     771.0000023 magnetization      -1.0000000
 augmentation part      164.1998317 magnetization      -0.0061668

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.33819776
  Ewald energy   TEWEN  =     -8347.73220579
  -Hartree energ DENC   =    -61441.07377471
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.27885027
  PAW double counting   =     84685.35176754   -92118.91051649
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21602.74803142
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.21887124 eV

  energy without entropy =    -1006.21887124  energy(sigma->0) =    -1006.21887124


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  53)  ---------------------------------------


    POTLOK:  cpu time      0.4278: real time      0.4292
    SETDIJ:  cpu time      1.8623: real time      1.8673
    TRIAL :  cpu time      1.8058: real time      1.8108
    CORREC:  cpu time      3.0756: real time      3.0840
    CHARGE:  cpu time      0.1461: real time      0.1467
    --------------------------------------------
      LOOP:  cpu time      7.3184: real time      7.3392

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1611625E-06  (-0.3324799E-07)
 number of electron     771.0000023 magnetization      -1.0000000
 augmentation part      164.1998389 magnetization      -0.0061677

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.33819776
  Ewald energy   TEWEN  =     -8347.73220579
  -Hartree energ DENC   =    -61441.07387505
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.27888939
  PAW double counting   =     84685.34725050   -92118.90611265
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21602.74785683
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.21887108 eV

  energy without entropy =    -1006.21887108  energy(sigma->0) =    -1006.21887108


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  54)  ---------------------------------------


    POTLOK:  cpu time      0.4239: real time      0.4250
    SETDIJ:  cpu time      1.8170: real time      1.8218
    TRIAL :  cpu time      1.7066: real time      1.7115
    CORREC:  cpu time      3.1547: real time      3.1634
    CHARGE:  cpu time      0.1399: real time      0.1403
    --------------------------------------------
      LOOP:  cpu time      7.2429: real time      7.2633

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1549342E-06  (-0.3053751E-07)
 number of electron     771.0000023 magnetization      -1.0000000
 augmentation part      164.1998456 magnetization      -0.0061687

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.33819776
  Ewald energy   TEWEN  =     -8347.73220579
  -Hartree energ DENC   =    -61441.07393789
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.27892424
  PAW double counting   =     84685.34304408   -92118.90201227
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21602.74772265
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.21887093 eV

  energy without entropy =    -1006.21887093  energy(sigma->0) =    -1006.21887093


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  55)  ---------------------------------------


    POTLOK:  cpu time      0.4246: real time      0.4256
    SETDIJ:  cpu time      1.8075: real time      1.8123
    TRIAL :  cpu time      1.7005: real time      1.7056
    CORREC:  cpu time      3.1050: real time      3.1134
    CHARGE:  cpu time      0.1459: real time      0.1463
    --------------------------------------------
      LOOP:  cpu time      7.1845: real time      7.2045

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1461158E-06  (-0.2774476E-07)
 number of electron     771.0000023 magnetization      -1.0000000
 augmentation part      164.1998517 magnetization      -0.0061697

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.33819776
  Ewald energy   TEWEN  =     -8347.73220579
  -Hartree energ DENC   =    -61441.07396965
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.27895517
  PAW double counting   =     84685.33915161   -92118.89821923
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21602.74762225
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.21887078 eV

  energy without entropy =    -1006.21887078  energy(sigma->0) =    -1006.21887078


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  56)  ---------------------------------------


    POTLOK:  cpu time      0.4587: real time      0.4600
    SETDIJ:  cpu time      1.8240: real time      1.8287
    TRIAL :  cpu time      1.8170: real time      1.8224
    CORREC:  cpu time      3.1334: real time      3.1421
    CHARGE:  cpu time      0.1452: real time      0.1455
    --------------------------------------------
      LOOP:  cpu time      7.3792: real time      7.4000

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1357257E-06  (-0.2503372E-07)
 number of electron     771.0000023 magnetization      -1.0000000
 augmentation part      164.1998572 magnetization      -0.0061706

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.33819776
  Ewald energy   TEWEN  =     -8347.73220579
  -Hartree energ DENC   =    -61441.07397537
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.27898235
  PAW double counting   =     84685.33558651   -92118.89474686
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21602.74755085
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.21887065 eV

  energy without entropy =    -1006.21887065  energy(sigma->0) =    -1006.21887065


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  57)  ---------------------------------------


    POTLOK:  cpu time      0.4290: real time      0.4302
    SETDIJ:  cpu time      1.8100: real time      1.8149
    TRIAL :  cpu time      1.7592: real time      1.7641
    CORREC:  cpu time      3.0788: real time      3.0876
    CHARGE:  cpu time      0.1449: real time      0.1452
    --------------------------------------------
      LOOP:  cpu time      7.2230: real time      7.2432

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1255103E-06  (-0.2251605E-07)
 number of electron     771.0000023 magnetization      -1.0000000
 augmentation part      164.1998622 magnetization      -0.0061715

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.33819776
  Ewald energy   TEWEN  =     -8347.73220579
  -Hartree energ DENC   =    -61441.07395967
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.27900611
  PAW double counting   =     84685.33234147   -92118.89158741
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21602.74750459
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.21887052 eV

  energy without entropy =    -1006.21887052  energy(sigma->0) =    -1006.21887052


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  58)  ---------------------------------------


    POTLOK:  cpu time      0.4579: real time      0.4590
    SETDIJ:  cpu time      1.8961: real time      1.9012
    TRIAL :  cpu time      1.6973: real time      1.7023
    CORREC:  cpu time      3.1354: real time      3.1440
    CHARGE:  cpu time      0.1476: real time      0.1480
    --------------------------------------------
      LOOP:  cpu time      7.3351: real time      7.3558

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1164735E-06  (-0.2027774E-07)
 number of electron     771.0000023 magnetization      -1.0000000
 augmentation part      164.1998666 magnetization      -0.0061724

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.33819776
  Ewald energy   TEWEN  =     -8347.73220579
  -Hartree energ DENC   =    -61441.07392725
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.27902684
  PAW double counting   =     84685.32939705   -92118.88872180
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21602.74747881
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.21887040 eV

  energy without entropy =    -1006.21887040  energy(sigma->0) =    -1006.21887040


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  59)  ---------------------------------------


    POTLOK:  cpu time      0.4349: real time      0.4362
    SETDIJ:  cpu time      1.8281: real time      1.8328
    TRIAL :  cpu time      1.7076: real time      1.7127
    CORREC:  cpu time      3.0933: real time      3.1019
    CHARGE:  cpu time      0.1415: real time      0.1419
    --------------------------------------------
      LOOP:  cpu time      7.2064: real time      7.2266

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1093576E-06  (-0.1831937E-07)
 number of electron     771.0000023 magnetization      -1.0000000
 augmentation part      164.1998707 magnetization      -0.0061732

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.33819776
  Ewald energy   TEWEN  =     -8347.73220579
  -Hartree energ DENC   =    -61441.07388197
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.27904496
  PAW double counting   =     84685.32672173   -92118.88611918
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21602.74746940
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.21887029 eV

  energy without entropy =    -1006.21887029  energy(sigma->0) =    -1006.21887029


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  60)  ---------------------------------------


    POTLOK:  cpu time      0.4485: real time      0.4498
    SETDIJ:  cpu time      1.7993: real time      1.8041
    TRIAL :  cpu time      1.8855: real time      1.8907
    CORREC:  cpu time      3.2474: real time      3.2577
    CHARGE:  cpu time      0.1392: real time      0.1395
    --------------------------------------------
      LOOP:  cpu time      7.5208: real time      7.5430

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1033186E-06  (-0.1660550E-07)
 number of electron     771.0000023 magnetization      -1.0000000
 augmentation part      164.1998743 magnetization      -0.0061740

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.33819776
  Ewald energy   TEWEN  =     -8347.73220579
  -Hartree energ DENC   =    -61441.07382667
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.27906085
  PAW double counting   =     84685.32428265   -92118.88374742
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21602.74747317
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.21887019 eV

  energy without entropy =    -1006.21887019  energy(sigma->0) =    -1006.21887019


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  61)  ---------------------------------------


    POTLOK:  cpu time      0.4355: real time      0.4366
    SETDIJ:  cpu time      1.8442: real time      1.8491
    TRIAL :  cpu time      1.7848: real time      1.7900
    CORREC:  cpu time      3.1892: real time      3.1981
    EDDIAG:  cpu time      0.5126: real time      0.5140
    CHARGE:  cpu time      0.1670: real time      0.1674
    --------------------------------------------
      LOOP:  cpu time      7.9341: real time      7.9565

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9853102E-07  (-0.1510828E-07)
 number of electron     771.0000023 magnetization      -1.0000000
 augmentation part      164.1998777 magnetization      -0.0061747

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.33819776
  Ewald energy   TEWEN  =     -8347.73220579
  -Hartree energ DENC   =    -61441.07376317
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.27907481
  PAW double counting   =     84685.32205074   -92118.88157792
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21602.74748812
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.21887009 eV

  energy without entropy =    -1006.21887009  energy(sigma->0) =    -1006.21887009


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   0.6675


 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 -85.3783       2 -52.8283       3 -52.0501       4 -52.8637       5 -53.2837
       6 -52.1432       7 -52.2703       8 -53.2771       9 -53.0755      10-104.4863
      11-105.4629      12-105.1783      13-105.1217      14-104.7380      15-104.6996
      16-104.4693      17-105.1889      18-105.5153      19-105.8403      20-104.6124
      21-106.0665      22-105.3293      23-104.4953      24 -85.6891      25 -85.5748
      26 -85.1696      27 -85.0017      28 -85.4103      29 -85.5170      30 -85.6046
      31 -84.3407      32 -85.0961      33 -84.9648      34 -84.4756      35 -84.7892
      36 -85.3511      37 -85.1013      38-124.7926      39-125.8017      40-124.2523
      41-125.3393      42-124.2988      43-124.2655      44-125.2289      45-125.5616
      46-125.4615      47-124.0867      48-125.5323      49-125.0866      50-125.2465
      51-125.5832      52-125.3231      53-124.7214      54-124.9289      55-125.8186
      56-122.4519      57-125.8190      58-124.6718      59-126.8091      60-123.6348
      61-123.6374      62-126.6365      63-123.8728      64-125.1379      65-122.4119
      66-124.5623      67-124.6873      68-122.4927      69-126.6845      70-125.8517
      71-125.8532      72-125.2501      73-125.6405      74-124.5956      75-123.8919
      76-125.0711      77-126.2650      78-125.0759      79-125.0594      80-125.5517
      81-124.9913      82-125.1993      83-125.1357      84-123.4812      85-125.8234
      86-123.5388      87-125.9985      88-123.8311      89-124.5830      90-125.6256
      91-126.2204      92-124.6099      93-124.7955      94-125.6088      95-125.4159
      96-125.0526      97-125.4866      98-125.3592      99-125.3764     100-124.5841
     101-125.0185     102-125.1865     103-125.1856     104-124.9444     105-125.6615
     106-125.2307     107-125.0741     108-124.8784     109-125.2563
 
 
 
 E-fermi :   1.7751     XC(G=0):  -6.9176     alpha+bet : -6.3362

 Fermi energy:         1.7751413948

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -139.2301      1.00000
      2    -139.2217      1.00000
      3    -139.0207      1.00000
      4    -138.8056      1.00000
      5    -138.7637      1.00000
      6    -138.2055      1.00000
      7    -138.0762      1.00000
      8    -137.9843      1.00000
      9    -112.6501      1.00000
     10    -106.8912      1.00000
     11    -106.6648      1.00000
     12    -106.3413      1.00000
     13    -106.2871      1.00000
     14    -106.1521      1.00000
     15    -106.0110      1.00000
     16    -106.0008      1.00000
     17    -105.9447      1.00000
     18    -105.5601      1.00000
     19    -105.5227      1.00000
     20    -105.4342      1.00000
     21    -105.3183      1.00000
     22    -105.3097      1.00000
     23    -105.2921      1.00000
     24     -93.4769      1.00000
     25     -93.4741      1.00000
     26     -93.4583      1.00000
     27     -93.4446      1.00000
     28     -93.4045      1.00000
     29     -93.3961      1.00000
     30     -93.2644      1.00000
     31     -93.2484      1.00000
     32     -93.2006      1.00000
     33     -93.0598      1.00000
     34     -93.0261      1.00000
     35     -93.0154      1.00000
     36     -92.9898      1.00000
     37     -92.9821      1.00000
     38     -92.9309      1.00000
     39     -92.4773      1.00000
     40     -92.4113      1.00000
     41     -92.3666      1.00000
     42     -92.3454      1.00000
     43     -92.2997      1.00000
     44     -92.2548      1.00000
     45     -92.2290      1.00000
     46     -92.1948      1.00000
     47     -92.1457      1.00000
     48     -68.5868      1.00000
     49     -68.5503      1.00000
     50     -68.5201      1.00000
     51     -66.6326      1.00000
     52     -66.6198      1.00000
     53     -66.6077      1.00000
     54     -66.4110      1.00000
     55     -66.3915      1.00000
     56     -66.3782      1.00000
     57     -66.0980      1.00000
     58     -66.0748      1.00000
     59     -66.0471      1.00000
     60     -66.0350      1.00000
     61     -66.0108      1.00000
     62     -65.9898      1.00000
     63     -65.9038      1.00000
     64     -65.8810      1.00000
     65     -65.8590      1.00000
     66     -65.7733      1.00000
     67     -65.7695      1.00000
     68     -65.7451      1.00000
     69     -65.7224      1.00000
     70     -65.7088      1.00000
     71     -65.7014      1.00000
     72     -65.6980      1.00000
     73     -65.6750      1.00000
     74     -65.6371      1.00000
     75     -65.3284      1.00000
     76     -65.3041      1.00000
     77     -65.2989      1.00000
     78     -65.2634      1.00000
     79     -65.2322      1.00000
     80     -65.2169      1.00000
     81     -65.1886      1.00000
     82     -65.1688      1.00000
     83     -65.1012      1.00000
     84     -65.1008      1.00000
     85     -65.0771      1.00000
     86     -65.0679      1.00000
     87     -65.0607      1.00000
     88     -65.0579      1.00000
     89     -65.0230      1.00000
     90     -64.9851      1.00000
     91     -64.9760      1.00000
     92     -64.9581      1.00000
     93     -25.4932      1.00000
     94     -25.3724      1.00000
     95     -25.2797      1.00000
     96     -24.5986      1.00000
     97     -24.5795      1.00000
     98     -24.5401      1.00000
     99     -24.4047      1.00000
    100     -24.3652      1.00000
    101     -24.3399      1.00000
    102     -24.2031      1.00000
    103     -24.1689      1.00000
    104     -24.1319      1.00000
    105     -23.8254      1.00000
    106     -23.6872      1.00000
    107     -23.2643      1.00000
    108     -22.9348      1.00000
    109     -22.8895      1.00000
    110     -22.8317      1.00000
    111     -22.6965      1.00000
    112     -22.6869      1.00000
    113     -22.5841      1.00000
    114     -22.4920      1.00000
    115     -22.4568      1.00000
    116     -22.4244      1.00000
    117     -22.3759      1.00000
    118     -22.3432      1.00000
    119     -22.2549      1.00000
    120     -22.2531      1.00000
    121     -22.1886      1.00000
    122     -22.1596      1.00000
    123     -22.1440      1.00000
    124     -22.0819      1.00000
    125     -22.0582      1.00000
    126     -22.0516      1.00000
    127     -22.0234      1.00000
    128     -21.9883      1.00000
    129     -21.9483      1.00000
    130     -21.9254      1.00000
    131     -21.9084      1.00000
    132     -21.8575      1.00000
    133     -21.8317      1.00000
    134     -21.8214      1.00000
    135     -21.7926      1.00000
    136     -21.7184      1.00000
    137     -21.7158      1.00000
    138     -21.6812      1.00000
    139     -21.6050      1.00000
    140     -21.5886      1.00000
    141     -21.5273      1.00000
    142     -21.5116      1.00000
    143     -21.4402      1.00000
    144     -21.4223      1.00000
    145     -21.3626      1.00000
    146     -21.3153      1.00000
    147     -21.2558      1.00000
    148     -21.2336      1.00000
    149     -21.1315      1.00000
    150     -20.9632      1.00000
    151     -20.6818      1.00000
    152     -20.6615      1.00000
    153     -20.5622      1.00000
    154     -20.4991      1.00000
    155     -20.4696      1.00000
    156     -20.4364      1.00000
    157     -20.2121      1.00000
    158     -20.1925      1.00000
    159     -20.1201      1.00000
    160     -19.8613      1.00000
    161     -19.8078      1.00000
    162     -18.5756      1.00000
    163     -18.5346      1.00000
    164     -18.4804      1.00000
    165     -13.8806      1.00000
    166     -13.5572      1.00000
    167     -13.4171      1.00000
    168     -12.6629      1.00000
    169     -12.5172      1.00000
    170     -12.4191      1.00000
    171     -12.2429      1.00000
    172     -11.7402      1.00000
    173     -11.6262      1.00000
    174     -11.5624      1.00000
    175     -11.4718      1.00000
    176     -11.3386      1.00000
    177     -11.2122      1.00000
    178     -10.9137      1.00000
    179     -10.8282      1.00000
    180     -10.6047      1.00000
    181     -10.4967      1.00000
    182     -10.4213      1.00000
    183     -10.2157      1.00000
    184     -10.0891      1.00000
    185     -10.0337      1.00000
    186     -10.0167      1.00000
    187      -9.9444      1.00000
    188      -9.8771      1.00000
    189      -9.8186      1.00000
    190      -9.7375      1.00000
    191      -9.7000      1.00000
    192      -9.6410      1.00000
    193      -9.5620      1.00000
    194      -9.5095      1.00000
    195      -9.4517      1.00000
    196      -9.4087      1.00000
    197      -9.2899      1.00000
    198      -9.2608      1.00000
    199      -9.1675      1.00000
    200      -9.1533      1.00000
    201      -9.0569      1.00000
    202      -9.0256      1.00000
    203      -8.9841      1.00000
    204      -8.9585      1.00000
    205      -8.8383      1.00000
    206      -8.7828      1.00000
    207      -8.7067      1.00000
    208      -8.6623      1.00000
    209      -8.6144      1.00000
    210      -8.5986      1.00000
    211      -8.5901      1.00000
    212      -8.5430      1.00000
    213      -8.5205      1.00000
    214      -8.4923      1.00000
    215      -8.4242      1.00000
    216      -8.3159      1.00000
    217      -8.2357      1.00000
    218      -8.1768      1.00000
    219      -8.0179      1.00000
    220      -7.7894      1.00000
    221      -7.7415      1.00000
    222      -7.7053      1.00000
    223      -7.5659      1.00000
    224      -7.4722      1.00000
    225      -7.3887      1.00000
    226      -7.2956      1.00000
    227      -7.2505      1.00000
    228      -7.1712      1.00000
    229      -7.1472      1.00000
    230      -7.0285      1.00000
    231      -6.9145      1.00000
    232      -6.8772      1.00000
    233      -6.8540      1.00000
    234      -6.7619      1.00000
    235      -6.7349      1.00000
    236      -6.6557      1.00000
    237      -6.5682      1.00000
    238      -6.5658      1.00000
    239      -6.5423      1.00000
    240      -6.5246      1.00000
    241      -6.5003      1.00000
    242      -6.4377      1.00000
    243      -6.4122      1.00000
    244      -6.3888      1.00000
    245      -6.3760      1.00000
    246      -6.3526      1.00000
    247      -6.3327      1.00000
    248      -6.2949      1.00000
    249      -6.2740      1.00000
    250      -6.2512      1.00000
    251      -6.2484      1.00000
    252      -6.2109      1.00000
    253      -6.1941      1.00000
    254      -6.1451      1.00000
    255      -6.1354      1.00000
    256      -6.0996      1.00000
    257      -6.0624      1.00000
    258      -6.0023      1.00000
    259      -5.9820      1.00000
    260      -5.9482      1.00000
    261      -5.9339      1.00000
    262      -5.8851      1.00000
    263      -5.8126      1.00000
    264      -5.7388      1.00000
    265      -5.7181      1.00000
    266      -5.6931      1.00000
    267      -5.6798      1.00000
    268      -5.6681      1.00000
    269      -5.6433      1.00000
    270      -5.6014      1.00000
    271      -5.5351      1.00000
    272      -5.5115      1.00000
    273      -5.4747      1.00000
    274      -5.4431      1.00000
    275      -5.3373      1.00000
    276      -5.2956      1.00000
    277      -5.2626      1.00000
    278      -5.2268      1.00000
    279      -5.1785      1.00000
    280      -5.1542      1.00000
    281      -5.1393      1.00000
    282      -5.1177      1.00000
    283      -5.0758      1.00000
    284      -5.0674      1.00000
    285      -5.0388      1.00000
    286      -5.0215      1.00000
    287      -4.9981      1.00000
    288      -4.9483      1.00000
    289      -4.9347      1.00000
    290      -4.9275      1.00000
    291      -4.8817      1.00000
    292      -4.8677      1.00000
    293      -4.8484      1.00000
    294      -4.8114      1.00000
    295      -4.7975      1.00000
    296      -4.7723      1.00000
    297      -4.7583      1.00000
    298      -4.7113      1.00000
    299      -4.6879      1.00000
    300      -4.6309      1.00000
    301      -4.6169      1.00000
    302      -4.5991      1.00000
    303      -4.5654      1.00000
    304      -4.5514      1.00000
    305      -4.5280      1.00000
    306      -4.5200      1.00000
    307      -4.4756      1.00000
    308      -4.4640      1.00000
    309      -4.4435      1.00000
    310      -4.4367      1.00000
    311      -4.4083      1.00000
    312      -4.3968      1.00000
    313      -4.3631      1.00000
    314      -4.3281      1.00000
    315      -4.3017      1.00000
    316      -4.2404      1.00000
    317      -4.2215      1.00000
    318      -4.2193      1.00000
    319      -4.1573      1.00000
    320      -4.1295      1.00000
    321      -4.1195      1.00000
    322      -4.0792      1.00000
    323      -4.0652      1.00000
    324      -4.0562      1.00000
    325      -4.0254      1.00000
    326      -3.9914      1.00000
    327      -3.9768      1.00000
    328      -3.9545      1.00000
    329      -3.9364      1.00000
    330      -3.9219      1.00000
    331      -3.9091      1.00000
    332      -3.8892      1.00000
    333      -3.8677      1.00000
    334      -3.8521      1.00000
    335      -3.8238      1.00000
    336      -3.8012      1.00000
    337      -3.7697      1.00000
    338      -3.7344      1.00000
    339      -3.7257      1.00000
    340      -3.6560      1.00000
    341      -3.6368      1.00000
    342      -3.6311      1.00000
    343      -3.6123      1.00000
    344      -3.5996      1.00000
    345      -3.5667      1.00000
    346      -3.5342      1.00000
    347      -3.5059      1.00000
    348      -3.4904      1.00000
    349      -3.4503      1.00000
    350      -3.4366      1.00000
    351      -3.4083      1.00000
    352      -3.3858      1.00000
    353      -3.3236      1.00000
    354      -3.2898      1.00000
    355      -3.2813      1.00000
    356      -3.2475      1.00000
    357      -3.2144      1.00000
    358      -3.2056      1.00000
    359      -3.1444      1.00000
    360      -3.1215      1.00000
    361      -3.1085      1.00000
    362      -3.0859      1.00000
    363      -3.0395      1.00000
    364      -3.0257      1.00000
    365      -3.0153      1.00000
    366      -2.9717      1.00000
    367      -2.9476      1.00000
    368      -2.9314      1.00000
    369      -2.8829      1.00000
    370      -2.8208      1.00000
    371      -2.8012      1.00000
    372      -2.7303      1.00000
    373      -2.5448      1.00000
    374      -2.4657      1.00000
    375      -2.2857      1.00000
    376      -2.2107      1.00000
    377      -2.1610      1.00000
    378      -2.0529      1.00000
    379      -2.0139      1.00000
    380      -1.9688      1.00000
    381       0.8212      1.00000
    382       0.8622      1.00000
    383       0.8675      1.00000
    384       0.9107      1.00000
    385       1.0638      1.00000
    386       2.8583      0.00000
    387       3.7317      0.00000
    388       4.3674      0.00000
    389       4.4824      0.00000
    390       4.8971      0.00000
    391       4.9954      0.00000
    392       5.0421      0.00000
    393       5.0952      0.00000
    394       5.1664      0.00000
    395       5.4586      0.00000
    396       5.5320      0.00000
    397       5.6361      0.00000
    398       5.7294      0.00000
    399       5.7734      0.00000
    400       5.8331      0.00000
    401       5.9172      0.00000
    402       5.9226      0.00000
    403       5.9802      0.00000
    404       6.0179      0.00000
    405       6.0493      0.00000
    406       6.0868      0.00000
    407       6.2230      0.00000
    408       6.2831      0.00000
    409       6.4897      0.00000
    410       6.5226      0.00000
    411       6.5410      0.00000
    412       6.6117      0.00000
    413       6.6745      0.00000
    414       6.7167      0.00000
    415       6.7510      0.00000
    416       6.7868      0.00000
    417       6.8440      0.00000
    418       6.8715      0.00000
    419       6.8910      0.00000
    420       6.9120      0.00000
    421       6.9284      0.00000
    422       6.9864      0.00000
    423       7.0121      0.00000
    424       7.0362      0.00000
    425       7.0569      0.00000
    426       7.1027      0.00000
    427       7.1324      0.00000
    428       7.1471      0.00000
    429       7.1892      0.00000
    430       7.2052      0.00000
    431       7.2253      0.00000
    432       7.2517      0.00000
    433       7.3047      0.00000
    434       7.3137      0.00000
    435       7.3323      0.00000
    436       7.3617      0.00000
    437       7.3703      0.00000
    438       7.3984      0.00000
    439       7.4591      0.00000
    440       7.4710      0.00000
    441       7.4906      0.00000
    442       7.5025      0.00000
    443       7.5337      0.00000
    444       7.5885      0.00000
    445       7.6030      0.00000
    446       7.6155      0.00000
    447       7.6484      0.00000
    448       7.6561      0.00000
    449       7.7232      0.00000
    450       7.7496      0.00000
    451       7.7887      0.00000
    452       7.7919      0.00000
    453       7.8207      0.00000
    454       7.8473      0.00000
    455       7.8661      0.00000
    456       7.9256      0.00000
    457       7.9338      0.00000
    458       7.9590      0.00000
    459       7.9986      0.00000
    460       8.0195      0.00000
    461       8.0433      0.00000
    462       8.0688      0.00000
    463       8.0713      0.00000
    464       8.1056      0.00000
    465       8.1263      0.00000
    466       8.1785      0.00000
    467       8.2058      0.00000
    468       8.2325      0.00000
    469       8.2608      0.00000
    470       8.2979      0.00000
    471       8.3151      0.00000
    472       8.3481      0.00000
    473       8.3767      0.00000
    474       8.3941      0.00000
    475       8.4251      0.00000
    476       8.4416      0.00000
    477       8.4923      0.00000
    478       8.5121      0.00000
    479       8.5481      0.00000
    480       8.5948      0.00000
    481       8.6249      0.00000
    482       8.6443      0.00000
    483       8.6718      0.00000
    484       8.7105      0.00000
    485       8.7390      0.00000
    486       8.7502      0.00000
    487       8.7808      0.00000
    488       8.8425      0.00000
    489       8.8479      0.00000
    490       8.9259      0.00000
    491       8.9328      0.00000
    492       8.9931      0.00000
    493       9.0079      0.00000
    494       9.0276      0.00000
    495       9.0594      0.00000
    496       9.1004      0.00000
    497       9.1122      0.00000
    498       9.1258      0.00000
    499       9.1569      0.00000
    500       9.1777      0.00000
    501       9.2066      0.00000
    502       9.2738      0.00000
    503       9.2813      0.00000
    504       9.3291      0.00000
    505       9.3780      0.00000
    506       9.3880      0.00000
    507       9.4017      0.00000
    508       9.4683      0.00000
    509       9.4744      0.00000
    510       9.5345      0.00000
    511       9.5612      0.00000
    512       9.5987      0.00000
    513       9.6584      0.00000
    514       9.6721      0.00000
    515       9.6847      0.00000
    516       9.7432      0.00000
    517       9.7990      0.00000
    518       9.8241      0.00000
    519       9.8862      0.00000
    520       9.9029      0.00000
 Fermi energy:         1.7751413948

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -139.2301      1.00000
      2    -139.2217      1.00000
      3    -139.0206      1.00000
      4    -138.8066      1.00000
      5    -138.7637      1.00000
      6    -138.2055      1.00000
      7    -138.0762      1.00000
      8    -137.9845      1.00000
      9    -112.7065      1.00000
     10    -106.8912      1.00000
     11    -106.6649      1.00000
     12    -106.3414      1.00000
     13    -106.2872      1.00000
     14    -106.1525      1.00000
     15    -106.0110      1.00000
     16    -106.0008      1.00000
     17    -105.9448      1.00000
     18    -105.5601      1.00000
     19    -105.5227      1.00000
     20    -105.4342      1.00000
     21    -105.3183      1.00000
     22    -105.3097      1.00000
     23    -105.2921      1.00000
     24     -93.4770      1.00000
     25     -93.4742      1.00000
     26     -93.4584      1.00000
     27     -93.4448      1.00000
     28     -93.4046      1.00000
     29     -93.3962      1.00000
     30     -93.2644      1.00000
     31     -93.2484      1.00000
     32     -93.2006      1.00000
     33     -93.0598      1.00000
     34     -93.0265      1.00000
     35     -93.0154      1.00000
     36     -92.9898      1.00000
     37     -92.9819      1.00000
     38     -92.9309      1.00000
     39     -92.4773      1.00000
     40     -92.4113      1.00000
     41     -92.3666      1.00000
     42     -92.3454      1.00000
     43     -92.2997      1.00000
     44     -92.2547      1.00000
     45     -92.2290      1.00000
     46     -92.1947      1.00000
     47     -92.1458      1.00000
     48     -68.6498      1.00000
     49     -68.6371      1.00000
     50     -68.5828      1.00000
     51     -66.6327      1.00000
     52     -66.6199      1.00000
     53     -66.6077      1.00000
     54     -66.4110      1.00000
     55     -66.3915      1.00000
     56     -66.3782      1.00000
     57     -66.0980      1.00000
     58     -66.0748      1.00000
     59     -66.0472      1.00000
     60     -66.0350      1.00000
     61     -66.0109      1.00000
     62     -65.9899      1.00000
     63     -65.9044      1.00000
     64     -65.8815      1.00000
     65     -65.8596      1.00000
     66     -65.7734      1.00000
     67     -65.7695      1.00000
     68     -65.7452      1.00000
     69     -65.7224      1.00000
     70     -65.7089      1.00000
     71     -65.7014      1.00000
     72     -65.6981      1.00000
     73     -65.6751      1.00000
     74     -65.6372      1.00000
     75     -65.3284      1.00000
     76     -65.3041      1.00000
     77     -65.2989      1.00000
     78     -65.2634      1.00000
     79     -65.2322      1.00000
     80     -65.2169      1.00000
     81     -65.1886      1.00000
     82     -65.1689      1.00000
     83     -65.1012      1.00000
     84     -65.1008      1.00000
     85     -65.0771      1.00000
     86     -65.0679      1.00000
     87     -65.0607      1.00000
     88     -65.0579      1.00000
     89     -65.0230      1.00000
     90     -64.9851      1.00000
     91     -64.9760      1.00000
     92     -64.9581      1.00000
     93     -25.4934      1.00000
     94     -25.3724      1.00000
     95     -25.2802      1.00000
     96     -24.5998      1.00000
     97     -24.5821      1.00000
     98     -24.5411      1.00000
     99     -24.4052      1.00000
    100     -24.3656      1.00000
    101     -24.3404      1.00000
    102     -24.2035      1.00000
    103     -24.1689      1.00000
    104     -24.1325      1.00000
    105     -23.8258      1.00000
    106     -23.6877      1.00000
    107     -23.2650      1.00000
    108     -22.9364      1.00000
    109     -22.8903      1.00000
    110     -22.8325      1.00000
    111     -22.6974      1.00000
    112     -22.6876      1.00000
    113     -22.5842      1.00000
    114     -22.4944      1.00000
    115     -22.4572      1.00000
    116     -22.4262      1.00000
    117     -22.3763      1.00000
    118     -22.3435      1.00000
    119     -22.2590      1.00000
    120     -22.2541      1.00000
    121     -22.1895      1.00000
    122     -22.1601      1.00000
    123     -22.1445      1.00000
    124     -22.0820      1.00000
    125     -22.0584      1.00000
    126     -22.0518      1.00000
    127     -22.0243      1.00000
    128     -21.9914      1.00000
    129     -21.9507      1.00000
    130     -21.9274      1.00000
    131     -21.9130      1.00000
    132     -21.8586      1.00000
    133     -21.8349      1.00000
    134     -21.8228      1.00000
    135     -21.7936      1.00000
    136     -21.7186      1.00000
    137     -21.7160      1.00000
    138     -21.6813      1.00000
    139     -21.6072      1.00000
    140     -21.5888      1.00000
    141     -21.5274      1.00000
    142     -21.5116      1.00000
    143     -21.4424      1.00000
    144     -21.4249      1.00000
    145     -21.3638      1.00000
    146     -21.3156      1.00000
    147     -21.2562      1.00000
    148     -21.2354      1.00000
    149     -21.1333      1.00000
    150     -21.0056      1.00000
    151     -20.6893      1.00000
    152     -20.6635      1.00000
    153     -20.5633      1.00000
    154     -20.5172      1.00000
    155     -20.4697      1.00000
    156     -20.4366      1.00000
    157     -20.2127      1.00000
    158     -20.1928      1.00000
    159     -20.1201      1.00000
    160     -19.8619      1.00000
    161     -19.8081      1.00000
    162     -18.5755      1.00000
    163     -18.5346      1.00000
    164     -18.4804      1.00000
    165     -13.8810      1.00000
    166     -13.5582      1.00000
    167     -13.4174      1.00000
    168     -12.6634      1.00000
    169     -12.5184      1.00000
    170     -12.4201      1.00000
    171     -12.2439      1.00000
    172     -11.7409      1.00000
    173     -11.6286      1.00000
    174     -11.5632      1.00000
    175     -11.4720      1.00000
    176     -11.3398      1.00000
    177     -11.2132      1.00000
    178     -10.9149      1.00000
    179     -10.8291      1.00000
    180     -10.6056      1.00000
    181     -10.4985      1.00000
    182     -10.4218      1.00000
    183     -10.2174      1.00000
    184     -10.0905      1.00000
    185     -10.0342      1.00000
    186     -10.0176      1.00000
    187      -9.9449      1.00000
    188      -9.8775      1.00000
    189      -9.8190      1.00000
    190      -9.7381      1.00000
    191      -9.7009      1.00000
    192      -9.6419      1.00000
    193      -9.5638      1.00000
    194      -9.5105      1.00000
    195      -9.4528      1.00000
    196      -9.4100      1.00000
    197      -9.2904      1.00000
    198      -9.2629      1.00000
    199      -9.1679      1.00000
    200      -9.1541      1.00000
    201      -9.0575      1.00000
    202      -9.0260      1.00000
    203      -8.9848      1.00000
    204      -8.9594      1.00000
    205      -8.8395      1.00000
    206      -8.7833      1.00000
    207      -8.7075      1.00000
    208      -8.6642      1.00000
    209      -8.6157      1.00000
    210      -8.5997      1.00000
    211      -8.5907      1.00000
    212      -8.5434      1.00000
    213      -8.5224      1.00000
    214      -8.4937      1.00000
    215      -8.4253      1.00000
    216      -8.3172      1.00000
    217      -8.2363      1.00000
    218      -8.1776      1.00000
    219      -8.0197      1.00000
    220      -7.7903      1.00000
    221      -7.7434      1.00000
    222      -7.7066      1.00000
    223      -7.5728      1.00000
    224      -7.4768      1.00000
    225      -7.3888      1.00000
    226      -7.2966      1.00000
    227      -7.2514      1.00000
    228      -7.1928      1.00000
    229      -7.1495      1.00000
    230      -7.0318      1.00000
    231      -6.9156      1.00000
    232      -6.8786      1.00000
    233      -6.8551      1.00000
    234      -6.7641      1.00000
    235      -6.7370      1.00000
    236      -6.6570      1.00000
    237      -6.5688      1.00000
    238      -6.5666      1.00000
    239      -6.5433      1.00000
    240      -6.5256      1.00000
    241      -6.5015      1.00000
    242      -6.4386      1.00000
    243      -6.4128      1.00000
    244      -6.3904      1.00000
    245      -6.3779      1.00000
    246      -6.3543      1.00000
    247      -6.3332      1.00000
    248      -6.2957      1.00000
    249      -6.2747      1.00000
    250      -6.2521      1.00000
    251      -6.2504      1.00000
    252      -6.2116      1.00000
    253      -6.1949      1.00000
    254      -6.1473      1.00000
    255      -6.1372      1.00000
    256      -6.1009      1.00000
    257      -6.0653      1.00000
    258      -6.0049      1.00000
    259      -5.9840      1.00000
    260      -5.9493      1.00000
    261      -5.9406      1.00000
    262      -5.8863      1.00000
    263      -5.8158      1.00000
    264      -5.7438      1.00000
    265      -5.7297      1.00000
    266      -5.7095      1.00000
    267      -5.6819      1.00000
    268      -5.6711      1.00000
    269      -5.6556      1.00000
    270      -5.6036      1.00000
    271      -5.5362      1.00000
    272      -5.5121      1.00000
    273      -5.4770      1.00000
    274      -5.4445      1.00000
    275      -5.3398      1.00000
    276      -5.2961      1.00000
    277      -5.2654      1.00000
    278      -5.2275      1.00000
    279      -5.1807      1.00000
    280      -5.1566      1.00000
    281      -5.1413      1.00000
    282      -5.1225      1.00000
    283      -5.0786      1.00000
    284      -5.0687      1.00000
    285      -5.0467      1.00000
    286      -5.0230      1.00000
    287      -5.0050      1.00000
    288      -4.9490      1.00000
    289      -4.9388      1.00000
    290      -4.9293      1.00000
    291      -4.8830      1.00000
    292      -4.8734      1.00000
    293      -4.8500      1.00000
    294      -4.8169      1.00000
    295      -4.8001      1.00000
    296      -4.7765      1.00000
    297      -4.7615      1.00000
    298      -4.7124      1.00000
    299      -4.7037      1.00000
    300      -4.6590      1.00000
    301      -4.6252      1.00000
    302      -4.6046      1.00000
    303      -4.5671      1.00000
    304      -4.5537      1.00000
    305      -4.5285      1.00000
    306      -4.5204      1.00000
    307      -4.4762      1.00000
    308      -4.4656      1.00000
    309      -4.4446      1.00000
    310      -4.4374      1.00000
    311      -4.4106      1.00000
    312      -4.3974      1.00000
    313      -4.3639      1.00000
    314      -4.3288      1.00000
    315      -4.3038      1.00000
    316      -4.2429      1.00000
    317      -4.2259      1.00000
    318      -4.2212      1.00000
    319      -4.1605      1.00000
    320      -4.1359      1.00000
    321      -4.1214      1.00000
    322      -4.0826      1.00000
    323      -4.0667      1.00000
    324      -4.0577      1.00000
    325      -4.0283      1.00000
    326      -3.9923      1.00000
    327      -3.9774      1.00000
    328      -3.9572      1.00000
    329      -3.9391      1.00000
    330      -3.9228      1.00000
    331      -3.9105      1.00000
    332      -3.8910      1.00000
    333      -3.8692      1.00000
    334      -3.8545      1.00000
    335      -3.8250      1.00000
    336      -3.8021      1.00000
    337      -3.7730      1.00000
    338      -3.7357      1.00000
    339      -3.7267      1.00000
    340      -3.6569      1.00000
    341      -3.6416      1.00000
    342      -3.6318      1.00000
    343      -3.6128      1.00000
    344      -3.6015      1.00000
    345      -3.5716      1.00000
    346      -3.5353      1.00000
    347      -3.5125      1.00000
    348      -3.4915      1.00000
    349      -3.4540      1.00000
    350      -3.4378      1.00000
    351      -3.4100      1.00000
    352      -3.3879      1.00000
    353      -3.3260      1.00000
    354      -3.2923      1.00000
    355      -3.2817      1.00000
    356      -3.2506      1.00000
    357      -3.2156      1.00000
    358      -3.2070      1.00000
    359      -3.1467      1.00000
    360      -3.1258      1.00000
    361      -3.1118      1.00000
    362      -3.0884      1.00000
    363      -3.0408      1.00000
    364      -3.0276      1.00000
    365      -3.0161      1.00000
    366      -2.9723      1.00000
    367      -2.9494      1.00000
    368      -2.9340      1.00000
    369      -2.8864      1.00000
    370      -2.8215      1.00000
    371      -2.8025      1.00000
    372      -2.7313      1.00000
    373      -2.5458      1.00000
    374      -2.4662      1.00000
    375      -2.2859      1.00000
    376      -2.2107      1.00000
    377      -2.1611      1.00000
    378      -2.0529      1.00000
    379      -2.0139      1.00000
    380      -1.9688      1.00000
    381       0.6443      1.00000
    382       0.6655      1.00000
    383       0.6913      1.00000
    384       0.7153      1.00000
    385       0.7354      1.00000
    386       1.5350      1.00000
    387       3.6266      0.00000
    388       4.3434      0.00000
    389       4.4520      0.00000
    390       4.7470      0.00000
    391       4.9206      0.00000
    392       5.0139      0.00000
    393       5.0422      0.00000
    394       5.0930      0.00000
    395       5.4192      0.00000
    396       5.4725      0.00000
    397       5.4794      0.00000
    398       5.5599      0.00000
    399       5.7510      0.00000
    400       5.7751      0.00000
    401       5.9015      0.00000
    402       5.9105      0.00000
    403       5.9657      0.00000
    404       6.0140      0.00000
    405       6.0437      0.00000
    406       6.0769      0.00000
    407       6.2117      0.00000
    408       6.2354      0.00000
    409       6.4134      0.00000
    410       6.4308      0.00000
    411       6.4990      0.00000
    412       6.5714      0.00000
    413       6.6065      0.00000
    414       6.6709      0.00000
    415       6.7298      0.00000
    416       6.7794      0.00000
    417       6.8201      0.00000
    418       6.8625      0.00000
    419       6.8648      0.00000
    420       6.8983      0.00000
    421       6.9114      0.00000
    422       6.9744      0.00000
    423       6.9922      0.00000
    424       7.0226      0.00000
    425       7.0426      0.00000
    426       7.0872      0.00000
    427       7.1178      0.00000
    428       7.1376      0.00000
    429       7.1692      0.00000
    430       7.1928      0.00000
    431       7.2090      0.00000
    432       7.2339      0.00000
    433       7.2805      0.00000
    434       7.2970      0.00000
    435       7.3245      0.00000
    436       7.3460      0.00000
    437       7.3610      0.00000
    438       7.3866      0.00000
    439       7.4432      0.00000
    440       7.4655      0.00000
    441       7.4706      0.00000
    442       7.4943      0.00000
    443       7.5175      0.00000
    444       7.5586      0.00000
    445       7.5890      0.00000
    446       7.6094      0.00000
    447       7.6329      0.00000
    448       7.6453      0.00000
    449       7.7111      0.00000
    450       7.7298      0.00000
    451       7.7758      0.00000
    452       7.7788      0.00000
    453       7.8137      0.00000
    454       7.8346      0.00000
    455       7.8616      0.00000
    456       7.8927      0.00000
    457       7.9295      0.00000
    458       7.9413      0.00000
    459       7.9887      0.00000
    460       7.9923      0.00000
    461       8.0279      0.00000
    462       8.0424      0.00000
    463       8.0569      0.00000
    464       8.0913      0.00000
    465       8.0988      0.00000
    466       8.1681      0.00000
    467       8.1995      0.00000
    468       8.2213      0.00000
    469       8.2467      0.00000
    470       8.2812      0.00000
    471       8.2983      0.00000
    472       8.3275      0.00000
    473       8.3470      0.00000
    474       8.3830      0.00000
    475       8.4060      0.00000
    476       8.4357      0.00000
    477       8.4808      0.00000
    478       8.5037      0.00000
    479       8.5296      0.00000
    480       8.5883      0.00000
    481       8.6046      0.00000
    482       8.6369      0.00000
    483       8.6559      0.00000
    484       8.6855      0.00000
    485       8.7294      0.00000
    486       8.7389      0.00000
    487       8.7675      0.00000
    488       8.8337      0.00000
    489       8.8372      0.00000
    490       8.9103      0.00000
    491       8.9215      0.00000
    492       8.9732      0.00000
    493       8.9971      0.00000
    494       9.0124      0.00000
    495       9.0458      0.00000
    496       9.0842      0.00000
    497       9.0950      0.00000
    498       9.1176      0.00000
    499       9.1479      0.00000
    500       9.1709      0.00000
    501       9.2003      0.00000
    502       9.2627      0.00000
    503       9.2775      0.00000
    504       9.3133      0.00000
    505       9.3683      0.00000
    506       9.3764      0.00000
    507       9.3863      0.00000
    508       9.4633      0.00000
    509       9.4692      0.00000
    510       9.5273      0.00000
    511       9.5479      0.00000
    512       9.5921      0.00000
    513       9.6523      0.00000
    514       9.6668      0.00000
    515       9.6724      0.00000
    516       9.7235      0.00000
    517       9.7962      0.00000
    518       9.8079      0.00000
    519       9.8806      0.00000
    520       9.8986      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
-79.966  15.781 -16.166  -0.004   0.018   0.025  -0.003   0.016
 15.781   3.760  -6.490   0.000  -0.003  -0.003  -0.000  -0.002
-16.166  -6.490  15.912   0.004   0.017  -0.021   0.002   0.012
 -0.004   0.000   0.004 -72.347   0.003   0.008 -63.101   0.005
  0.018  -0.003   0.017   0.003 -72.336   0.010   0.005 -63.085
  0.025  -0.003  -0.021   0.008   0.010 -72.344   0.004   0.001
 -0.003  -0.000   0.002 -63.101   0.005   0.004 -55.085   0.006
  0.016  -0.002   0.012   0.005 -63.085   0.001   0.006 -55.067
  0.021  -0.002  -0.013   0.004   0.001 -63.087   0.002  -0.005
  0.001   0.002  -0.008   9.141  -0.019   0.029   5.507  -0.021
  0.013   0.001  -0.008  -0.019   9.088   0.083  -0.021   5.447
  0.004  -0.006   0.030   0.029   0.083   9.029   0.031   0.090
  0.007  -0.015   0.016   0.038  -0.003  -0.002   0.036  -0.003
  0.005   0.010  -0.012   0.003  -0.002  -0.003   0.002  -0.002
  0.006  -0.001  -0.002   0.006   0.002  -0.022   0.005   0.001
  0.006  -0.043   0.049  -0.003   0.028   0.016  -0.003   0.026
  0.005   0.030  -0.035   0.010   0.007   0.028   0.010   0.006
 -0.027   0.007   0.030  -0.022   0.002   0.002  -0.019   0.001
  0.011  -0.004  -0.020  -0.005   0.002   0.002  -0.004   0.001
 -0.006   0.000   0.003  -0.002  -0.005   0.014  -0.002  -0.005
 -0.068   0.020   0.087   0.002  -0.018  -0.011   0.001  -0.016
  0.041  -0.013  -0.060  -0.004  -0.003  -0.019  -0.003  -0.002
  0.045   0.018  -0.009  -0.013  -0.001   0.004  -0.016  -0.001
 -0.027  -0.013   0.007   0.015   0.003  -0.001   0.014   0.003
  0.004   0.001  -0.000  -0.003   0.016   0.006  -0.004   0.016
  0.126   0.054  -0.029  -0.001  -0.015   0.020  -0.001  -0.017
 -0.085  -0.039   0.020  -0.004   0.002  -0.013  -0.005   0.002
  0.002   0.001  -0.002   0.016   0.005  -0.012   0.012   0.003
 -0.001  -0.001  -0.001  -0.017  -0.010   0.012  -0.013  -0.007
  0.001   0.000  -0.002   0.005   0.007  -0.000   0.004   0.006
 -0.002  -0.001  -0.000  -0.005  -0.005   0.021  -0.004  -0.003
 -0.001  -0.001  -0.000  -0.000  -0.025   0.003  -0.000  -0.019
  0.003   0.002   0.001  -0.001   0.023  -0.031  -0.001   0.017
 -0.002  -0.001   0.001   0.004  -0.006   0.024   0.003  -0.004
 -0.005  -0.002  -0.002  -0.020  -0.013   0.021  -0.026  -0.012
  0.003  -0.000   0.001   0.017   0.018  -0.027   0.024   0.020
 -0.003  -0.001  -0.001  -0.008  -0.013   0.004  -0.009  -0.014
  0.004  -0.000   0.003   0.010   0.011  -0.034   0.011   0.011
  0.004   0.000   0.001   0.004   0.033  -0.016   0.003   0.042
 -0.006   0.000  -0.003  -0.004  -0.045   0.057  -0.002  -0.049
  0.005   0.001   0.002   0.002   0.016  -0.043  -0.001   0.016
 pseudopotential strength for first ion, spin component:           2
-80.005  15.804 -16.154  -0.007   0.010   0.038  -0.006   0.008
 15.804   3.734  -6.568   0.002   0.002  -0.011   0.002   0.003
-16.154  -6.568  15.473  -0.003  -0.003   0.016  -0.002  -0.000
 -0.007   0.002  -0.003 -72.426   0.016  -0.002 -63.158   0.013
  0.010   0.002  -0.003   0.016 -72.372  -0.016   0.013 -63.113
  0.038  -0.011   0.016  -0.002  -0.016 -72.361  -0.002  -0.013
 -0.006   0.002  -0.002 -63.158   0.013  -0.002 -55.129   0.011
  0.008   0.003  -0.000   0.013 -63.113  -0.013   0.011 -55.092
  0.034  -0.011   0.007  -0.002  -0.013 -63.103  -0.001  -0.011
 -0.007  -0.002   0.004   9.087   0.008  -0.002   5.442   0.005
 -0.012  -0.009   0.029   0.008   9.117  -0.008   0.005   5.464
  0.049   0.010  -0.046  -0.002  -0.008   9.119   0.000  -0.002
 -0.003   0.001  -0.013   0.039  -0.001  -0.005   0.034  -0.001
  0.017  -0.003   0.011   0.003  -0.005  -0.001   0.003  -0.004
  0.013  -0.003   0.004   0.004   0.005  -0.022   0.004   0.004
 -0.019   0.003  -0.038  -0.001   0.036   0.005  -0.001   0.030
  0.036  -0.006   0.032   0.007   0.001   0.035   0.007   0.002
 -0.003  -0.003   0.020  -0.029  -0.003   0.009  -0.029  -0.002
 -0.011   0.004  -0.013  -0.001   0.007  -0.003   0.001   0.006
 -0.014   0.002   0.003  -0.002  -0.004   0.016  -0.002  -0.001
 -0.000  -0.011   0.056  -0.003  -0.038   0.011  -0.002  -0.034
 -0.020   0.011  -0.041  -0.001   0.006  -0.037  -0.002   0.004
  0.006   0.009  -0.005   0.024   0.005  -0.013   0.020   0.005
  0.007  -0.007   0.005  -0.005  -0.009   0.005  -0.005  -0.009
  0.014   0.001   0.001  -0.000  -0.002  -0.012  -0.001  -0.002
  0.012   0.026  -0.015   0.005   0.042  -0.028   0.005   0.038
  0.009  -0.019   0.014  -0.004  -0.012   0.039  -0.005  -0.012
  0.003   0.000  -0.010   0.005  -0.001   0.001   0.003  -0.001
 -0.003  -0.000   0.009  -0.003   0.001  -0.000  -0.002   0.001
  0.002   0.000  -0.004   0.001   0.001   0.001   0.001   0.001
 -0.004  -0.000   0.011  -0.001   0.002   0.001  -0.001   0.002
 -0.003  -0.000   0.009   0.001  -0.002  -0.003   0.001  -0.001
  0.006   0.000  -0.018  -0.003   0.001   0.001  -0.002  -0.000
 -0.004  -0.000   0.010   0.002   0.002   0.001   0.001   0.001
 -0.005  -0.006   0.001  -0.021   0.007  -0.007  -0.020   0.006
  0.004   0.004  -0.000   0.013  -0.006   0.004   0.013  -0.005
 -0.003  -0.002   0.001  -0.009  -0.006  -0.004  -0.008  -0.006
  0.005   0.006  -0.000   0.004  -0.014   0.003   0.004  -0.012
  0.004   0.005  -0.001  -0.004   0.008   0.012  -0.004   0.010
 -0.008  -0.009   0.000   0.014   0.000  -0.012   0.012  -0.002
  0.005   0.005  -0.000  -0.008  -0.010  -0.005  -0.007  -0.008
 total augmentation occupancy for first ion, spin component:           1
  2.002   0.007   0.005  -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
  0.007   1.071  -0.001   0.010   0.053  -0.134  -0.010  -0.056   0.143   0.001   0.002  -0.005   0.065  -0.050   0.004   0.198
  0.005  -0.001   0.000  -0.000  -0.001   0.002   0.000   0.001  -0.002  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.010  -0.000   2.013   0.048  -0.081  -0.033  -0.052   0.086   0.002   0.001  -0.002   0.040  -0.003   0.022  -0.024
 -0.000   0.053  -0.001   0.048   2.144  -0.216  -0.052  -0.172   0.229   0.001   0.005  -0.006  -0.023   0.018  -0.011  -0.041
  0.000  -0.134   0.002  -0.081  -0.216   2.346   0.086   0.229  -0.389  -0.002  -0.006   0.011   0.035  -0.020  -0.022   0.101
  0.000  -0.010   0.000  -0.033  -0.052   0.086   0.060   0.055  -0.092  -0.002  -0.001   0.002  -0.044   0.003  -0.024   0.027
  0.000  -0.056   0.001  -0.052  -0.172   0.229   0.055   0.207  -0.244  -0.001  -0.005   0.006   0.025  -0.020   0.012   0.045
 -0.001   0.143  -0.002   0.086   0.229  -0.389  -0.092  -0.244   0.439   0.002   0.006  -0.011  -0.038   0.022   0.024  -0.109
 -0.000   0.001  -0.000   0.002   0.001  -0.002  -0.002  -0.001   0.002   0.000   0.000  -0.000   0.002  -0.000   0.001  -0.001
 -0.000   0.002  -0.000   0.001   0.005  -0.006  -0.001  -0.005   0.006   0.000   0.000  -0.000  -0.001   0.001  -0.001  -0.001
  0.000  -0.005   0.000  -0.002  -0.006   0.011   0.002   0.006  -0.011  -0.000  -0.000   0.000   0.001  -0.001  -0.001   0.003
  0.000   0.065  -0.000   0.040  -0.023   0.035  -0.044   0.025  -0.038   0.002  -0.001   0.001   1.994   0.004  -0.002  -0.016
 -0.000  -0.050   0.000  -0.003   0.018  -0.020   0.003  -0.020   0.022  -0.000   0.001  -0.001   0.004   2.000   0.004   0.011
  0.000   0.004   0.000   0.022  -0.011  -0.022  -0.024   0.012   0.024   0.001  -0.001  -0.001  -0.002   0.004   2.003  -0.001
  0.000   0.198  -0.000  -0.024  -0.041   0.101   0.027   0.045  -0.109  -0.001  -0.001   0.003  -0.016   0.011  -0.001   1.958
 -0.000  -0.145   0.000   0.047   0.042  -0.038  -0.051  -0.046   0.041   0.002   0.001  -0.001   0.009  -0.010  -0.004   0.035
  0.000  -0.004  -0.000   0.005   0.006  -0.010  -0.006  -0.006   0.011   0.000   0.000  -0.000  -0.007   0.001   0.001   0.000
 -0.000   0.001   0.000  -0.002  -0.005   0.005   0.003   0.005  -0.006  -0.000  -0.000   0.000   0.001  -0.008  -0.002   0.000
  0.000  -0.003  -0.000   0.000  -0.001  -0.003  -0.000   0.001   0.003   0.000  -0.000  -0.000   0.001  -0.002  -0.009   0.001
  0.001  -0.010  -0.000   0.006   0.020  -0.026  -0.006  -0.022   0.029   0.000   0.001  -0.001   0.000   0.000   0.001  -0.009
 -0.000   0.006   0.000  -0.004  -0.011   0.020   0.004   0.012  -0.022  -0.000  -0.000   0.001   0.001   0.001   0.002  -0.000
  0.000  -0.000  -0.000   0.001   0.001  -0.001  -0.001  -0.001   0.002   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000  -0.001  -0.001   0.001   0.000   0.001  -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  -0.001  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.001   0.000
  0.000  -0.001  -0.000   0.001   0.003  -0.004  -0.001  -0.003   0.004   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.001
 -0.000   0.001   0.000  -0.000  -0.002   0.003   0.001   0.002  -0.003  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000
 -0.001  -0.000   0.000  -0.005  -0.003   0.007   0.003   0.003  -0.006  -0.000  -0.000   0.000  -0.006  -0.001   0.001   0.000
  0.001  -0.000  -0.000   0.005   0.006  -0.006  -0.002  -0.004   0.005   0.000   0.000  -0.000   0.000  -0.004   0.000  -0.000
 -0.000  -0.001   0.000  -0.001  -0.002   0.000   0.000   0.001  -0.000  -0.000  -0.000   0.000   0.003   0.002   0.001   0.000
  0.001  -0.000  -0.000   0.002   0.004  -0.010  -0.001  -0.005   0.008   0.000   0.000  -0.000  -0.001  -0.001   0.001   0.003
  0.000   0.000  -0.000   0.001   0.009  -0.004  -0.001  -0.005   0.004   0.000   0.000  -0.000  -0.001   0.001  -0.004   0.000
 -0.001   0.000   0.000  -0.002  -0.010   0.016   0.002   0.008  -0.012  -0.000  -0.000   0.000  -0.000  -0.001   0.000  -0.003
  0.001   0.000  -0.000  -0.001   0.004  -0.009  -0.000  -0.003   0.006   0.000   0.000  -0.000  -0.002  -0.001  -0.002  -0.001
 -0.000   0.000   0.000  -0.001  -0.000   0.001   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   0.001   0.001  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.001   0.000  -0.000
 -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -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   0.002  -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  -0.001   0.002   0.000   0.000  -0.001  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.001
  0.000  -0.000  -0.000  -0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -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   0.001
 -0.000  -0.763   0.001  -0.058  -0.162   0.321   0.063   0.177  -0.350  -0.002  -0.005   0.010   0.063  -0.050  -0.007   0.193
  0.000   0.001  -0.000   0.000   0.000  -0.001  -0.000  -0.000   0.001   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.001
 -0.000  -0.058   0.000  -0.009  -0.012   0.022   0.008   0.014  -0.026  -0.000  -0.000   0.001   0.051  -0.026   0.002   0.009
 -0.000  -0.162   0.000  -0.012  -0.040   0.063   0.014   0.046  -0.074  -0.000  -0.001   0.001   0.010  -0.018  -0.021   0.083
  0.000   0.321  -0.001   0.022   0.063  -0.123  -0.026  -0.074   0.141   0.001   0.002  -0.003  -0.026   0.012  -0.022  -0.072
  0.000   0.063  -0.000   0.008   0.014  -0.026  -0.006  -0.017   0.031   0.000   0.001  -0.001  -0.056   0.028  -0.003  -0.010
  0.000   0.177  -0.000   0.014   0.046  -0.074  -0.017  -0.052   0.087   0.001   0.001  -0.003  -0.011   0.020   0.023  -0.091
 -0.000  -0.350   0.001  -0.026  -0.074   0.141   0.031   0.087  -0.160  -0.001  -0.003   0.005   0.029  -0.013   0.023   0.079
 -0.000  -0.002   0.000  -0.000  -0.000   0.001   0.000   0.001  -0.001  -0.000  -0.000   0.000   0.002  -0.001   0.000   0.000
 -0.000  -0.005   0.000  -0.000  -0.001   0.002   0.001   0.001  -0.003  -0.000  -0.000   0.000   0.000  -0.001  -0.001   0.003
  0.000   0.010  -0.000   0.001   0.001  -0.003  -0.001  -0.003   0.005   0.000   0.000  -0.000  -0.001   0.000  -0.001  -0.003
  0.000   0.063  -0.000   0.051   0.010  -0.026  -0.056  -0.011   0.029   0.002   0.000  -0.001   0.001   0.003   0.000  -0.013
 -0.000  -0.050   0.000  -0.026  -0.018   0.012   0.028   0.020  -0.013  -0.001  -0.001   0.000   0.003   0.002  -0.001   0.011
 -0.000  -0.007   0.000   0.002  -0.021  -0.022  -0.003   0.023   0.023   0.000  -0.001  -0.001   0.000  -0.001   0.005   0.001
  0.001   0.193  -0.001   0.009   0.083  -0.072  -0.010  -0.091   0.079   0.000   0.003  -0.003  -0.013   0.011   0.001  -0.035
 -0.000  -0.144   0.001  -0.003  -0.024   0.079   0.003   0.027  -0.086  -0.000  -0.001   0.003   0.010  -0.008  -0.001   0.031
  0.000  -0.004   0.000  -0.001  -0.001   0.001   0.001   0.001  -0.001  -0.000  -0.000   0.000  -0.008   0.002  -0.001   0.001
 -0.000   0.003  -0.000   0.001   0.001  -0.001  -0.000  -0.001   0.001   0.000   0.000  -0.000   0.002  -0.006  -0.000  -0.001
 -0.000   0.001  -0.000   0.000   0.001  -0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.001  -0.000  -0.009   0.001
  0.001  -0.012   0.000  -0.001  -0.003   0.004   0.001   0.003  -0.004  -0.000  -0.000   0.000   0.001  -0.000   0.001  -0.006
 -0.001   0.009  -0.000   0.000   0.002  -0.004  -0.000  -0.002   0.004   0.000   0.000  -0.000  -0.001   0.002   0.002  -0.001
 -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  -0.001   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  -0.001  -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
 -0.001  -0.001   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   0.001
  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  -0.001  -0.001
  0.000   0.002  -0.000  -0.003   0.001   0.000  -0.000  -0.001   0.001  -0.000   0.000  -0.000  -0.005   0.000  -0.000  -0.001
 -0.000  -0.002   0.000   0.003   0.000   0.000   0.000   0.001  -0.001  -0.000  -0.000   0.000   0.002  -0.004  -0.000   0.002
  0.000   0.001  -0.000  -0.001  -0.001  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.001   0.002   0.001  -0.000
 -0.001  -0.003   0.000   0.000  -0.001  -0.001   0.000   0.001  -0.002  -0.000  -0.000   0.000   0.000  -0.001   0.002   0.004
 -0.000  -0.002   0.000  -0.001   0.003   0.002   0.000   0.001  -0.001  -0.000  -0.000   0.000  -0.000  -0.000  -0.004   0.003
  0.001   0.004  -0.000   0.001  -0.001   0.001  -0.001  -0.001   0.003   0.000   0.000  -0.000  -0.001  -0.000   0.000  -0.005
 -0.000  -0.002   0.000  -0.002  -0.001  -0.002   0.000   0.001  -0.001  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.001
  0.000   0.000  -0.000  -0.001   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.001   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   0.001   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  -0.001
 -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


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    FORLOC:  cpu time      0.0078: real time      0.0078
    FORNL :  cpu time      0.2822: real time      0.2829
    STRESS:  cpu time      2.5666: real time      2.5735
    FORCOR:  cpu time      0.4173: real time      0.4185
    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  1031.33820  1031.33820  1031.33820
  Ewald    -823.72292   -58.96170 -7465.39498 -1095.81616 -1714.15398 -3160.01585
  Hartree 22062.03264 22864.32091 16514.72015 -1018.78081 -1617.59902 -2918.73386
  E(xc)   -4579.24674 -4579.78704 -4579.53292     0.52046     0.06225     0.25959
  Local  -36666.19702-38228.01676-24466.20233  2103.13831  3332.56022  6074.55562
  n-local   430.58827   435.29510   420.57161    -3.84153    -0.36631    -2.56906
  augment  3756.75657  3755.71933  3755.14929     2.75540    -0.15315     1.25703
  Kinetic 14788.66820 14779.45461 14789.33783    12.23035    -0.07463     5.09716
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.21720    -0.63736    -0.01314     0.20602     0.27538    -0.14937
  in kB       0.15679    -0.46009    -0.00949     0.14872     0.19879    -0.10783
  external pressure =       -0.10 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2219.48
      direct lattice vectors                 reciprocal lattice vectors
    13.885455677  0.035818738  0.095599707     0.071916038  0.041409976 -0.000734491
    -6.912980443 12.005530829 -0.007377922    -0.000212303  0.083172494 -0.000326492
     0.105579603  0.052459552 13.295211405    -0.000517233 -0.000251605  0.075220151

  length of vectors
    13.885830967 13.853596050 13.295734104     0.082989410  0.083173406  0.075222350


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.108E+04 0.247E+03 -.216E+03   0.108E+04 -.248E+03 0.214E+03   -.725E+01 0.998E+00 0.240E+01
   -.405E+01 -.121E+03 -.342E+03   0.147E+02 0.122E+03 0.341E+03   -.106E+02 -.838E+00 0.788E+00
   -.121E+03 -.315E+03 -.174E+03   0.126E+03 0.323E+03 0.177E+03   -.468E+01 -.771E+01 -.229E+01
   0.836E+01 -.150E+03 -.370E+03   -.155E+02 0.144E+03 0.371E+03   0.719E+01 0.599E+01 -.985E+00
   -.331E+03 0.129E+02 -.258E+03   0.320E+03 -.131E+02 0.255E+03   0.111E+02 0.149E+00 0.279E+01
   0.242E+03 0.670E+01 0.310E+03   -.252E+03 -.620E+01 -.313E+03   0.944E+01 -.426E+00 0.226E+01
   0.209E+03 -.966E+02 0.320E+03   -.218E+03 0.971E+02 -.321E+03   0.853E+01 -.543E+00 0.860E+00
   0.280E+03 0.161E+03 0.411E+03   -.274E+03 -.152E+03 -.407E+03   -.560E+01 -.951E+01 -.336E+01
   0.462E+02 0.250E+03 0.303E+03   -.421E+02 -.240E+03 -.302E+03   -.407E+01 -.986E+01 -.108E+01
   -.117E+03 -.196E+03 -.189E+03   0.112E+03 0.204E+03 0.191E+03   0.578E+01 -.879E+01 -.160E+01
   0.309E+03 0.527E+02 -.241E+03   -.306E+03 -.534E+02 0.244E+03   -.310E+01 0.677E+00 -.322E+01
   -.105E+03 -.345E+03 0.227E+03   0.109E+03 0.342E+03 -.232E+03   -.388E+01 0.393E+01 0.465E+01
   0.244E+03 0.127E+02 -.111E+03   -.243E+03 -.185E+02 0.113E+03   -.109E+01 0.582E+01 -.233E+01
   0.795E+02 -.180E+03 0.168E+03   -.912E+02 0.181E+03 -.172E+03   0.117E+02 -.741E+00 0.374E+01
   -.159E+03 -.242E+03 0.242E+03   0.169E+03 0.238E+03 -.248E+03   -.955E+01 0.410E+01 0.625E+01
   0.172E+03 -.109E+03 0.264E+03   -.181E+03 0.114E+03 -.269E+03   0.978E+01 -.452E+01 0.514E+01
   0.173E+03 -.393E+02 0.274E+03   -.173E+03 0.438E+02 -.276E+03   -.106E+00 -.454E+01 0.194E+01
   0.177E+03 -.738E+02 -.132E+03   -.181E+03 0.685E+02 0.136E+03   0.399E+01 0.522E+01 -.400E+01
   -.125E+03 0.224E+03 -.204E+03   0.124E+03 -.220E+03 0.203E+03   0.694E+00 -.365E+01 0.524E+00
   -.147E+02 -.193E+03 -.278E+03   0.168E+02 0.203E+03 0.283E+03   -.204E+01 -.101E+02 -.554E+01
   0.108E+03 0.197E+03 0.149E+03   -.106E+03 -.197E+03 -.149E+03   -.125E+01 0.577E+00 0.267E+00
   -.381E+02 0.939E+02 -.369E+02   0.363E+02 -.923E+02 0.366E+02   0.176E+01 -.164E+01 0.302E+00
   -.210E+02 -.223E+03 -.207E+03   0.211E+02 0.234E+03 0.213E+03   -.625E-01 -.108E+02 -.546E+01
   0.161E+02 0.123E+03 0.105E+03   -.170E+02 -.116E+03 -.102E+03   0.982E+00 -.658E+01 -.336E+01
   -.100E+03 0.756E+01 -.934E+02   0.987E+02 -.427E+01 0.902E+02   0.170E+01 -.344E+01 0.339E+01
   -.820E+01 -.260E+02 0.347E+02   0.684E+01 0.272E+02 -.333E+02   0.138E+01 -.135E+01 -.131E+01
   -.327E+01 0.135E+03 0.954E+02   -.494E-02 -.134E+03 -.940E+02   0.338E+01 -.128E+01 -.145E+01
   -.358E+02 0.760E+02 0.820E+02   0.376E+02 -.706E+02 -.794E+02   -.186E+01 -.559E+01 -.289E+01
   -.974E+02 -.647E+01 -.118E+03   0.923E+02 0.955E+01 0.115E+03   0.519E+01 -.320E+01 0.345E+01
   -.122E+03 0.547E+02 -.834E+02   0.116E+03 -.508E+02 0.795E+02   0.571E+01 -.417E+01 0.392E+01
   0.117E+03 0.134E+01 0.777E+02   -.117E+03 -.170E+01 -.773E+02   0.129E+00 0.468E+00 -.292E+00
   -.151E+03 -.229E+02 0.688E+02   0.151E+03 0.197E+02 -.664E+02   -.148E+00 0.341E+01 -.249E+01
   0.112E+03 0.106E+03 -.102E+03   -.112E+03 -.108E+03 0.997E+02   0.545E+00 0.197E+01 0.231E+01
   0.529E+02 -.641E+02 -.113E+03   -.535E+02 0.650E+02 0.113E+03   0.839E+00 -.921E+00 -.431E+00
   0.360E+02 0.824E+02 -.720E+02   -.323E+02 -.817E+02 0.709E+02   -.376E+01 -.684E+00 0.116E+01
   -.138E+03 -.627E+02 0.101E+03   0.138E+03 0.570E+02 -.981E+02   -.491E-01 0.595E+01 -.310E+01
   0.105E+03 0.111E+03 0.147E+02   -.102E+03 -.113E+03 -.164E+02   -.297E+01 0.186E+01 0.193E+01
   -.120E+03 0.120E+03 -.311E+03   0.137E+03 -.104E+03 0.338E+03   -.167E+02 -.169E+02 -.265E+02
   0.113E+02 0.218E+03 -.383E+03   -.295E+01 -.213E+03 0.414E+03   -.835E+01 -.481E+01 -.308E+02
   0.162E+03 -.218E+03 -.349E+03   -.173E+03 0.231E+03 0.363E+03   0.106E+02 -.135E+02 -.138E+02
   -.116E+03 0.619E+01 0.327E+03   0.113E+03 0.211E+02 -.351E+03   0.332E+01 -.273E+02 0.244E+02
   0.217E+03 -.252E+03 0.381E+03   -.226E+03 0.271E+03 -.395E+03   0.863E+01 -.197E+02 0.150E+02
   0.597E+02 -.243E+03 -.267E+03   -.725E+02 0.260E+03 0.279E+03   0.129E+02 -.169E+02 -.116E+02
   -.164E+03 -.198E+02 0.284E+03   0.160E+03 0.462E+02 -.308E+03   0.349E+01 -.265E+02 0.237E+02
   -.877E+02 -.188E+03 -.211E+03   0.643E+02 0.203E+03 0.224E+03   0.235E+02 -.159E+02 -.135E+02
   0.151E+03 -.108E+03 0.159E+03   -.176E+03 0.991E+02 -.168E+03   0.250E+02 0.924E+01 0.825E+01
   0.126E+03 -.193E+03 0.335E+03   -.134E+03 0.212E+03 -.348E+03   0.725E+01 -.184E+02 0.132E+02
   -.355E+02 0.131E+03 -.226E+03   0.447E+02 -.121E+03 0.256E+03   -.923E+01 -.104E+02 -.300E+02
   -.137E+03 0.345E+02 0.308E+03   0.138E+03 -.130E+02 -.334E+03   -.262E+00 -.217E+02 0.254E+02
   0.490E+02 0.100E+03 -.322E+03   -.697E+02 -.849E+02 0.347E+03   0.208E+02 -.154E+02 -.248E+02
   -.158E+03 0.116E+03 0.341E+03   0.146E+03 -.118E+03 -.371E+03   0.126E+02 0.232E+01 0.299E+02
   0.249E+02 0.102E+03 -.303E+03   -.443E+02 -.849E+02 0.329E+03   0.195E+02 -.170E+02 -.269E+02
   0.143E+03 0.179E+03 0.293E+03   -.124E+03 -.183E+03 -.319E+03   -.190E+02 0.444E+01 0.267E+02
   0.176E+03 0.428E+02 -.284E+03   -.175E+03 -.647E+02 0.302E+03   -.692E+00 0.220E+02 -.189E+02
   -.186E+03 0.609E+02 0.348E+03   0.173E+03 -.629E+02 -.378E+03   0.134E+02 0.193E+01 0.305E+02
   -.209E+03 -.407E+03 0.751E+02   0.218E+03 0.427E+03 -.801E+02   -.979E+01 -.205E+02 0.501E+01
   0.522E+02 -.323E+03 0.215E+02   -.384E+02 0.342E+03 -.447E+02   -.138E+02 -.190E+02 0.232E+02
   0.376E+03 0.330E+02 -.103E+03   -.404E+03 -.133E+02 0.105E+03   0.277E+02 -.198E+02 -.175E+01
   -.178E+03 0.290E+03 0.332E+02   0.197E+03 -.323E+03 -.373E+02   -.200E+02 0.330E+02 0.416E+01
   -.121E+03 -.503E+03 0.766E+02   0.124E+03 0.528E+03 -.811E+02   -.231E+01 -.248E+02 0.454E+01
   0.449E+03 -.110E+03 -.441E+02   -.471E+03 0.123E+03 0.513E+02   0.227E+02 -.128E+02 -.724E+01
   -.201E+03 0.198E+03 -.139E+02   0.222E+03 -.229E+03 0.107E+02   -.205E+02 0.315E+02 0.332E+01
   0.445E+03 -.162E+03 -.995E+01   -.468E+03 0.173E+03 0.138E+02   0.239E+02 -.110E+02 -.384E+01
   -.186E+03 0.346E+03 -.440E+02   0.185E+03 -.381E+03 0.381E+02   0.737E+00 0.347E+02 0.595E+01
   0.213E+03 -.391E+03 0.226E+02   -.224E+03 0.410E+03 -.232E+02   0.105E+02 -.194E+02 0.697E+00
   -.209E+03 0.344E+02 -.289E+03   0.229E+03 -.415E+02 0.298E+03   -.203E+02 0.709E+01 -.890E+01
   0.271E+03 -.244E+03 -.729E+01   -.269E+03 0.275E+03 0.184E+02   -.183E+01 -.315E+02 -.111E+02
   0.190E+03 -.382E+03 -.415E+02   -.202E+03 0.401E+03 0.427E+02   0.117E+02 -.193E+02 -.115E+01
   -.319E+03 -.900E+02 -.881E+02   0.351E+03 0.978E+02 0.108E+03   -.319E+02 -.789E+01 -.195E+02
   -.415E+03 0.725E+02 -.191E+03   0.443E+03 -.586E+02 0.201E+03   -.288E+02 -.140E+02 -.946E+01
   0.207E+03 0.377E+03 0.277E+03   -.235E+03 -.396E+03 -.287E+03   0.281E+02 0.182E+02 0.926E+01
   0.203E+03 0.306E+03 0.986E+02   -.236E+03 -.318E+03 -.102E+03   0.327E+02 0.120E+02 0.371E+01
   0.805E+02 0.386E+03 0.154E+03   -.106E+03 -.407E+03 -.159E+03   0.252E+02 0.213E+02 0.470E+01
   -.461E+02 -.859E+02 -.363E+03   0.241E+02 0.889E+02 0.390E+03   0.220E+02 -.306E+01 -.266E+02
   -.115E+03 -.956E+02 -.513E+03   0.126E+03 0.992E+02 0.540E+03   -.111E+02 -.359E+01 -.263E+02
   0.208E+03 0.604E+02 -.356E+03   -.207E+03 -.833E+02 0.383E+03   -.111E+01 0.230E+02 -.273E+02
   0.205E+03 0.258E+03 0.320E+03   -.192E+03 -.277E+03 -.340E+03   -.131E+02 0.188E+02 0.196E+02
   -.174E+03 -.157E+03 0.314E+03   0.195E+03 0.146E+03 -.340E+03   -.211E+02 0.114E+02 0.260E+02
   0.217E+03 0.122E+03 -.173E+03   -.218E+03 -.146E+03 0.200E+03   0.136E+01 0.249E+02 -.274E+02
   0.532E+02 0.135E+03 0.267E+03   -.313E+02 -.146E+03 -.286E+03   -.219E+02 0.103E+02 0.186E+02
   0.120E+03 0.110E+02 -.321E+03   -.117E+03 -.326E+02 0.347E+03   -.252E+01 0.216E+02 -.265E+02
   -.544E+02 0.102E+03 0.221E+03   0.489E+02 -.796E+02 -.244E+03   0.546E+01 -.227E+02 0.227E+02
   -.144E+03 -.140E+03 0.344E+03   0.165E+03 0.127E+03 -.372E+03   -.210E+02 0.140E+02 0.282E+02
   -.146E+03 -.107E+03 -.450E+03   0.155E+03 0.105E+03 0.475E+03   -.880E+01 0.189E+01 -.248E+02
   0.152E+03 0.275E+03 0.305E+03   -.141E+03 -.293E+03 -.325E+03   -.109E+02 0.180E+02 0.197E+02
   0.133E+03 0.688E+02 0.510E+03   -.137E+03 -.778E+02 -.535E+03   0.438E+01 0.908E+01 0.257E+02
   -.205E+03 -.140E+03 -.380E+03   0.211E+03 0.122E+03 0.402E+03   -.606E+01 0.189E+02 -.227E+02
   0.125E+03 0.362E+02 0.495E+03   -.130E+03 -.435E+02 -.521E+03   0.493E+01 0.736E+01 0.265E+02
   0.611E+02 -.809E+02 0.352E+03   -.751E+02 0.656E+02 -.380E+03   0.140E+02 0.152E+02 0.278E+02
   -.972E+02 0.132E+03 -.264E+03   0.117E+03 -.116E+03 0.280E+03   -.195E+02 -.153E+02 -.160E+02
   -.328E+03 -.110E+02 -.304E+03   0.338E+03 -.840E+01 0.327E+03   -.104E+02 0.195E+02 -.229E+02
   0.414E+02 -.381E+02 0.516E+02   -.358E+02 0.293E+02 -.281E+02   -.559E+01 0.876E+01 -.237E+02
   0.189E+02 0.138E+02 0.808E+01   -.134E+02 -.226E+02 -.112E+02   -.546E+01 0.874E+01 0.320E+01
   0.198E+03 0.227E+03 0.472E+02   -.209E+03 -.237E+03 -.211E+02   0.111E+02 0.979E+01 -.261E+02
   -.244E+03 -.121E+03 -.674E+02   0.254E+03 0.125E+03 0.406E+02   -.960E+01 -.405E+01 0.268E+02
   0.168E+03 0.206E+03 0.104E+03   -.176E+03 -.210E+03 -.780E+02   0.821E+01 0.404E+01 -.257E+02
   0.141E+03 0.164E+03 0.588E+02   -.153E+03 -.173E+03 -.346E+02   0.119E+02 0.939E+01 -.243E+02
   -.258E+03 -.861E+00 0.174E+02   0.279E+03 0.373E+01 0.259E+01   -.217E+02 -.287E+01 -.201E+02
   -.247E+03 -.557E+02 -.333E+02   0.254E+03 0.602E+02 0.473E+01   -.699E+01 -.445E+01 0.288E+02
   -.400E+01 -.403E+02 0.333E+02   0.943E+01 0.304E+02 -.323E+02   -.546E+01 0.990E+01 -.990E+00
   0.144E+03 0.584E+02 -.644E+02   -.136E+03 -.592E+02 0.380E+02   -.788E+01 0.836E+00 0.265E+02
   -.296E+02 0.170E+03 0.395E+02   0.409E+02 -.182E+03 -.388E+02   -.115E+02 0.122E+02 -.572E+00
   0.190E+03 0.505E+02 -.138E+00   -.188E+03 -.514E+02 -.250E+02   -.255E+01 0.828E+00 0.252E+02
   0.103E+03 0.115E+02 -.556E+02   -.100E+03 -.119E+02 0.308E+02   -.247E+01 0.321E+00 0.249E+02
   -.144E+03 0.264E+03 -.662E+02   0.153E+03 -.287E+03 0.450E+02   -.863E+01 0.231E+02 0.212E+02
   -.229E+03 0.297E+03 0.113E+02   0.241E+03 -.313E+03 -.114E+02   -.115E+02 0.162E+02 0.629E-01
   -.138E+03 -.117E+03 0.323E+02   0.136E+03 0.113E+03 -.551E+01   0.127E+01 0.444E+01 -.268E+02
   -.354E+02 -.132E+03 -.145E+03   0.359E+02 0.138E+03 0.124E+03   -.556E+00 -.554E+01 0.213E+02
   -.128E+03 -.127E+03 0.730E+02   0.127E+03 0.123E+03 -.443E+02   0.742E+00 0.418E+01 -.286E+02
 -----------------------------------------------------------------------------------------------
   -.620E+01 0.211E+02 -.232E+00   0.233E-11 -.654E-12 -.504E-12   0.627E+01 -.212E+02 -.780E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.19948      3.76251      9.76667        -0.032336     -0.001318      0.262826
     -1.49676     10.50723     10.45909         0.036796      0.003575     -0.043978
      5.39198      6.66102      6.01815        -0.065837      0.000708      0.044543
      1.75140      5.46959     10.33122         0.054759     -0.026630     -0.025348
      8.55105      1.56939      6.11094         0.022600     -0.029368      0.016010
     -1.41564     10.72934      7.29566        -0.021543      0.079323     -0.037212
      5.38471      6.61153      2.84177         0.032376      0.010646      0.054369
      1.52406      5.53558      7.18931         0.020403      0.058158     -0.080749
      8.52131      1.40811      3.00173         0.012475      0.060574      0.003688
     -1.45404      2.69012      1.57699         0.019842      0.036174      0.005107
     -1.40487      5.42030     10.47024         0.019099      0.003269      0.039932
      3.03370      8.24185      7.14080         0.005414     -0.026067     -0.022342
      5.40940      1.56213      6.23694         0.015585      0.014660     -0.045301
     10.88725      0.19637     11.76875        -0.012637     -0.019583      0.006842
     10.01776      4.17480      2.79843        -0.015205     -0.006569     -0.044670
     -2.94650      8.12697      7.13216         0.050703      0.047111     -0.028059
      4.05850      3.92628      2.75283        -0.012633      0.006234      0.013907
      5.29135      9.40253      1.66945         0.001363     -0.038432     -0.011902
     -3.67830     11.92668      1.52890        -0.038855      0.029518     -0.007781
      1.49917     10.80900     10.64341        -0.002820     -0.031192     -0.018165
      8.52803      9.29985     11.83083         0.005062     -0.014374      0.005805
      1.72494      2.74947     11.69160        -0.031103     -0.035978      0.002672
      8.42268      6.72460      6.22722         0.001256      0.007307     -0.010717
     -1.50537      5.36431      7.26134         0.075406      0.018051     -0.039444
      8.46867      9.32048      1.63339        -0.113035      0.003507      0.049318
     -3.75949     12.00707     11.68178        -0.034697     -0.061585      0.097222
      5.48832      1.21174      3.00730        -0.057913      0.059636      0.001452
      5.40371      9.44140     11.76042        -0.000907      0.072771     -0.083504
      3.15720      8.16709     10.38103        -0.062185      0.027782      0.058266
     10.11389      4.13618      6.05852         0.045025     -0.044254     -0.130670
     -1.29102      2.65219     11.65328         0.035616      0.087421      0.161173
      1.58234     10.90780      7.38141        -0.038531      0.038350     -0.000158
     -3.02560      7.96430     10.37681         0.011168     -0.076975     -0.027714
      1.58193      2.56460      1.63372         0.164810      0.016709     -0.053874
     10.85882      0.11682      1.72871         0.053575      0.074738     -0.009352
      8.37864      6.72354      2.96190         0.071858     -0.061746     -0.155395
      3.79838      4.11879      5.98550        -0.048220      0.053326      0.088798
     11.66902      1.25438      2.32111        -0.031754     -0.002968     -0.001009
     -2.24598      9.15026     11.03226         0.010440      0.049507      0.039050
      0.25131      5.80178     10.74019        -0.015756     -0.048542     -0.027996
     -1.96533      6.66854      6.68824        -0.030657      0.016705     -0.001474
      1.82761      7.03135      6.78085        -0.011455     -0.048532     -0.001310
      7.07872      2.02306      6.45737         0.017658      0.008624      0.020485
      4.92591     10.76965     11.23407         0.000761     -0.027817      0.020495
      7.02737      9.68210      1.92780         0.057525      0.007893      0.008224
     -4.81464     10.90773     11.53195         0.020877     -0.008277      0.007030
      8.85986      2.89057      2.57723        -0.049166     -0.071269     -0.047364
      4.56143      5.31162      6.58465        -0.022585     -0.051835     -0.007386
      5.04125      2.52041      2.36149         0.019888     -0.038528      0.030663
      2.27409      9.21311     11.00460         0.051489     -0.051440     -0.009523
      0.17774     10.81840      6.75085        -0.005328     -0.032116      0.019504
      9.26229      5.18941      6.70111        -0.034012      0.043407      0.035256
      0.11765      2.60277     11.04627         0.001604      0.005762     -0.097552
      2.16782      1.19457      2.01545         0.012714     -0.005202     -0.003172
      6.99089      6.67834      2.31004        -0.008987     -0.004272      0.030798
     11.52589      4.07344      2.08083         0.012208     -0.006606     -0.017780
     -2.56352     11.72075     10.75301         0.061246     -0.021080     -0.024120
     -1.93147      3.99578     11.30165        -0.022027     -0.002249      0.019011
     -2.28617      4.17497      6.54987        -0.024583     -0.019478      0.016019
      4.50299      7.93472      6.34495         0.029546     -0.016839     -0.022755
      4.88650      0.16649      7.06927         0.013412      0.028757     -0.056096
      4.61208      8.27334     11.01644        -0.023976     -0.027206      0.008764
      4.74501      8.01078      2.46546         0.014060     -0.036883     -0.010644
      4.73678      0.03086      2.40055        -0.025762     -0.018505      0.008366
     -4.53101      7.99086      6.61190        -0.010638     -0.004318      0.009386
      2.43346      4.18319     11.01440         0.027018     -0.021042     -0.024580
      2.42981      3.67803      2.22966         0.015907     -0.008935      0.016255
      9.30398      0.08685     11.24443         0.050175      0.016079      0.008027
      8.95094      8.16945      2.60520         0.014063     -0.004962      0.015142
      9.06955      0.30367      7.02579         0.013250     -0.013238      0.011508
      2.29638      4.37351      6.31424         0.038761     -0.043534     -0.038406
     -4.49435      8.14001     10.74733         0.009273      0.005514      0.000891
      9.37313      0.26665      2.18379        -0.029797      0.019777     -0.014666
      0.18197      2.66272      2.19237        -0.080931      0.018875      0.036741
     -0.12858     10.70063     11.20189        -0.017798      0.001528      0.018436
     -2.48783      6.68613     10.98925        -0.004867      0.039428     -0.006096
     -0.04022      5.08979      6.87293        -0.065439      0.006102     -0.035168
      2.46693      9.85809      6.74965         0.021872     -0.007759     -0.052315
      4.25222      2.83504      6.63806         0.043166     -0.008501     -0.012668
      6.85136      9.18293     11.40180        -0.045232     -0.010623     -0.035992
      4.43670     10.79072      2.26455         0.007141     -0.059859     -0.014751
      2.59800      1.32044     11.22207        -0.024272      0.016274     -0.030025
      9.27793      5.71089      2.31475        -0.062416      0.087340     -0.022159
      6.79717      6.62706      6.73362         0.080983     -0.006088      0.018334
      6.97918      0.97665      2.65097         0.006740      0.030241     -0.018020
     -2.09288      9.50399      6.56604         0.033606      0.012815     -0.007672
      2.70988      6.75456     10.77995         0.039909      0.038943      0.074897
      4.73821      5.35440      2.12646         0.011879      0.048219      0.035094
     11.76297      1.56916     11.14973        -0.067407     -0.108979     -0.043358
     -4.47476     10.41303      1.85999         0.027793      0.030886      0.017944
      9.67151      2.72612      6.50364        -0.020084      0.006271      0.018247
     -1.18452      2.47829     13.15948        -0.044065      0.004723     -0.204532
     -1.33282     10.41073      8.88065         0.036334     -0.057369      0.085793
     -1.70254      5.18367      8.74012         0.021371      0.021929      0.040812
      3.30950      8.27512      8.89333        -0.004661      0.016184     -0.063991
      5.29728      1.24772      4.50385         0.024613      0.000469     -0.058077
      5.15503      9.26313     13.23874        -0.025263      0.013114      0.021021
     -3.24539     12.05299     13.11556        -0.045065      0.011093     -0.080743
     10.21768      4.24473      4.57239        -0.015643     -0.001210      0.120254
      5.51217      6.40735      4.42919        -0.002376     -0.016345     -0.038459
     -2.81867      7.99703      8.89033         0.003721     -0.016031      0.041049
      1.86921      5.26356      8.72659        -0.096641      0.071956      0.145540
      3.94608      4.04210      4.49360         0.027357     -0.020372     -0.092826
     10.90611      0.11608      0.21939         0.017629     -0.024127      0.047343
      8.63358      8.80168      0.21567         0.016084     -0.013610     -0.022054
      8.77943      1.14648      4.57709        -0.027547      0.003607     -0.008806
      1.51896     10.77538      8.87270        -0.018152      0.007082      0.026971
      1.60044      2.71503      0.11693        -0.015500     -0.030372      0.051222
      8.36678      6.62337      4.44720        -0.048966     -0.007663      0.093378
 -----------------------------------------------------------------------------------
    total drift:                                0.071558     -0.081278     -0.309598


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1006.21887009 eV

  energy  without entropy=    -1006.21887009  energy(sigma->0) =    -1006.21887009
 
 d Force = 0.3445795E-03[ 0.744E-04, 0.615E-03]  d Energy = 0.4026058E-03-0.580E-04
 d Force = 0.3366902E+01[ 0.336E+01, 0.337E+01]  d Ewald  = 0.3893878E+01-0.527E+00


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      2.2016: real time      2.2075


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.21720      0.20599     -0.14937
      0.20602     -0.63736      0.27769
     -0.14828      0.27538     -0.01314
  FORCES: max atom, RMS     0.264811    0.079274
  FORCE total and by dimension    0.827644    0.262826
  Stress total and by dimension    0.857724    0.637356


--------------------------------------------------------------------------------------------------------


 writing wavefunctions
     LOOP+:  cpu time    465.5154: real time    466.7614
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0    54617. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       6705. kBytes
   fftplans  :       1526. kBytes
   grid      :       6170. kBytes
   one-center:        484. kBytes
   wavefun   :       9732. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):     5171.825
                            User time (sec):     5125.130
                          System time (sec):       46.695
                         Elapsed time (sec):     5186.464
  
                   Maximum memory used (kb):      363156.
                   Average memory used (kb):          N/A
  
                          Minor page faults:      7077826
                          Major page faults:            0
                 Voluntary context switches:        84801
