 vasp.6.4.2 20Jul23 (build Aug 17 2023 11:51:49) complex                        
  
 executed on             LinuxIFC date 2024.09.12  13:37:08
 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  0.333  0.679  0.701-  39 1.92
   2  0.115  0.445  0.549-  94 1.59  41 1.61  59 1.61  77 1.66
   3  0.996  0.230  0.103-  56 1.56  74 1.57  92 1.60  38 1.76
   4  0.548  0.662  0.562-  78 1.60  95 1.60  60 1.62  42 1.65
   5  0.452  0.334  0.443- 103 1.59  79 1.60  48 1.63  71 1.65
   6  0.336  0.894  0.777-  57 1.57  75 1.61  93 1.62  39 1.68
   7  0.886  0.558  0.222-  69 1.60  83 1.60  55 1.63 109 1.63
   8  0.667  0.120  0.219-  47 1.59  85 1.59 106 1.61  73 1.72
   9  0.995  0.767  0.909-  72 1.60 105 1.61  80 1.61  46 1.62
  10  0.199  0.986  0.906-  57 1.70  46 1.71  98 1.76  82 1.76
  11  0.765  0.753  0.898-  80 1.66  62 1.76  44 1.77  97 1.77
  12  0.998  0.777  0.123- 105 1.70  69 1.71  90 1.74  45 1.84
  13  0.234  0.238  0.112-  74 1.68  54 1.73 108 1.75  67 1.77
  14  0.004  0.232  0.893-  92 1.70  53 1.73  89 1.75  58 1.76
  15  0.885  0.343  0.228-  83 1.70  56 1.71  47 1.73  99 1.80
  16  0.446  0.112  0.212-  85 1.70  64 1.72  96 1.76  49 1.79
  17  0.328  0.439  0.777-  66 1.70  87 1.72  40 1.73 102 1.78
  18  0.676  0.102  0.434- 106 1.70  70 1.76  91 1.76  43 1.79
  19  0.336  0.898  0.555-  93 1.69  86 1.77  61 1.77  51 1.77
  20  0.675  0.569  0.227-  55 1.68  88 1.74  63 1.77 100 1.79
  21  0.564  0.901  0.779-  75 1.67 107 1.75  68 1.76  50 1.77
  22  0.119  0.672  0.768-  72 1.66  39 1.76  76 1.77 101 1.78
  23  0.883  0.544  0.448- 109 1.67  65 1.76  52 1.78  84 1.79
  24  0.101  0.436  0.772-  76 1.49  58 1.51  40 1.52  94 1.58
  25  0.458  0.117  0.442-  96 1.50  61 1.51  43 1.52  79 1.60
  26  0.670  0.558  0.456- 100 1.49  84 1.50  60 1.55  48 1.58
  27  0.112  0.668  0.542- 101 1.50  86 1.51  65 1.51  41 1.60
  28  0.447  0.345  0.220-  88 1.50  67 1.51  49 1.51 103 1.60
  29  0.552  0.663  0.784-  62 1.50  87 1.51  50 1.51  95 1.59
  30  0.898  0.333  0.451-  99 1.49  91 1.52  52 1.53  59 1.60
  31  0.218  0.007  0.129-  90 1.51  98 1.52  64 1.54  54 1.54
  32  0.333  0.439  0.550- 102 1.49  77 1.54  71 1.55  42 1.55
  33  0.562  0.889  0.552- 107 1.51  70 1.51  51 1.51  78 1.58
  34  0.240  0.228  0.894-  82 1.50 108 1.53  53 1.53  66 1.54
  35  0.764  0.782  0.114-  45 1.50  63 1.52  97 1.52  81 1.64
  36  0.786  0.994  0.881-  89 1.49  44 1.50  68 1.51 104 1.62
  37  0.789  0.012  0.096-  73 1.49  38 1.51  81 1.56 104 1.57
  38  0.914  0.082  0.099-  37 1.51   3 1.76
  39  0.265  0.752  0.773-   6 1.68  22 1.76   1 1.92
  40  0.214  0.456  0.807-  24 1.52  17 1.73
  41  0.137  0.567  0.512-  27 1.60   2 1.61
  42  0.430  0.555  0.522-  32 1.55   4 1.65
  43  0.571  0.135  0.474-  25 1.52  18 1.79
  44  0.796  0.889  0.861-  36 1.50  11 1.77
  45  0.884  0.813  0.121-  35 1.50  12 1.84
  46  0.057  0.904  0.903-   9 1.62  10 1.71
  47  0.743  0.253  0.228-   8 1.59  15 1.73
  48  0.569  0.439  0.480-  26 1.58   5 1.63
  49  0.466  0.250  0.183-  28 1.51  16 1.79
  50  0.542  0.766  0.812-  29 1.51  21 1.77
  51  0.450  0.875  0.526-  33 1.51  19 1.77
  52  0.874  0.421  0.501-  30 1.53  23 1.78
  53  0.126  0.223  0.886-  34 1.53  14 1.73
  54  0.211  0.113  0.161-  31 1.54  13 1.73
  55  0.771  0.544  0.175-   7 1.63  20 1.68
  56  0.947  0.267  0.188-   3 1.56  15 1.71
  57  0.276  0.937  0.849-   6 1.57  10 1.70
  58  0.009  0.323  0.803-  24 1.51  14 1.76
  59  0.006  0.342  0.502-  30 1.60   2 1.61
  60  0.646  0.644  0.512-  26 1.55   4 1.62
  61  0.361  0.012  0.481-  25 1.51  19 1.77
  62  0.652  0.662  0.826-  29 1.50  11 1.76
  63  0.688  0.699  0.187-  35 1.52  20 1.77
  64  0.315  0.006  0.183-  31 1.54  16 1.72
  65  0.014  0.653  0.483-  27 1.51  23 1.76
  66  0.322  0.323  0.830-  34 1.54  17 1.70
  67  0.340  0.340  0.185-  28 1.51  13 1.77
  68  0.693  0.998  0.828-  36 1.51  21 1.76
  69  0.979  0.688  0.214-   7 1.60  12 1.71
  70  0.657  0.984  0.500-  33 1.51  18 1.76
  71  0.350  0.350  0.493-  32 1.55   5 1.65
  72  0.044  0.718  0.829-   9 1.60  22 1.66
  73  0.725  0.062  0.143-  37 1.49   8 1.72
  74  0.119  0.253  0.120-   3 1.57  13 1.68
  75  0.461  0.928  0.811-   6 1.61  21 1.67
  76  0.079  0.531  0.800-  24 1.49  22 1.77
  77  0.224  0.430  0.513-  32 1.54   2 1.66
  78  0.562  0.777  0.518-  33 1.58   4 1.60
  79  0.444  0.220  0.484-  25 1.60   5 1.60
  80  0.864  0.717  0.886-   9 1.61  11 1.66
  81  0.754  0.895  0.141-  37 1.56  35 1.64
  82  0.234  0.120  0.859-  34 1.50  10 1.76
  83  0.923  0.471  0.179-   7 1.60  15 1.70
  84  0.773  0.564  0.498-  26 1.50  23 1.79
  85  0.549  0.085  0.173-   8 1.59  16 1.70
  86  0.215  0.776  0.517-  27 1.51  19 1.77
  87  0.449  0.556  0.811-  29 1.51  17 1.72
  88  0.542  0.460  0.200-  28 1.50  20 1.74
  89  0.894  0.098  0.865-  36 1.49  14 1.75
  90  0.111  0.905  0.156-  31 1.51  12 1.74
  91  0.806  0.214  0.469-  30 1.52  18 1.76
  92  0.977  0.268  0.001-   3 1.60  14 1.70
  93  0.337  0.935  0.670-   6 1.62  19 1.69
  94  0.104  0.429  0.661-  24 1.58   2 1.59
  95  0.568  0.660  0.673-  29 1.59   4 1.60
  96  0.452  0.124  0.336-  25 1.50  16 1.76
  97  0.715  0.749  0.015-  35 1.52  11 1.77
  98  0.245  0.014  0.024-  31 1.52  10 1.76
  99  0.930  0.361  0.350-  30 1.49  15 1.80
 100  0.670  0.580  0.353-  26 1.49  20 1.79
 101  0.083  0.654  0.646-  27 1.50  22 1.78
 102  0.330  0.414  0.653-  32 1.49  17 1.78
 103  0.436  0.334  0.332-   5 1.59  28 1.60
 104  0.748  0.988  0.990-  37 1.57  36 1.62
 105  0.010  0.731  0.013-   9 1.61  12 1.70
 106  0.660  0.060  0.318-   8 1.61  18 1.70
 107  0.588  0.902  0.657-  33 1.51  21 1.75
 108  0.284  0.257  0.996-  34 1.53  13 1.75
 109  0.854  0.527  0.333-   7 1.63  23 1.67
 
  LATTYP: Found a triclinic cell.
 ALAT       =    13.4863108745
 B/A-ratio  =     1.0150122016
 C/A-ratio  =     1.0476589740
 COS(alpha) =     0.0072213649
 COS(beta)  =     0.0150885421
 COS(gamma) =     0.4790575366
  
  Lattice vectors:
  
 A1 = (   6.6512159500, -11.7316919276,   0.0964982169)
 A2 = (  13.6868827681,   0.2216211844,   0.0505052659)
 A3 = (   0.0515233733,  -0.0996467731,  14.1286092783)


Analysis of 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 :    2289.3314

  direct lattice vectors                    reciprocal lattice vectors
    13.686882768  0.221621184  0.050505266     0.072397938  0.041045808  0.000025473
    -6.651215950 11.731691928 -0.096498217    -0.001369933  0.084467462  0.000600731
     0.051523373 -0.099646773 14.128609278    -0.000268156  0.000430186  0.070782387

  length of vectors
    13.688770092 13.486310875 14.129054614     0.083223918  0.084480707  0.070784202

  position of ions in fractional coordinates (direct lattice)
     0.333098808  0.679225722  0.700944954
     0.115323580  0.445478275  0.548843900
     0.996382627  0.230122586  0.103021343
     0.547742652  0.661637552  0.561521847
     0.451644008  0.334277775  0.443445705
     0.336435295  0.893957363  0.777316528
     0.885746975  0.558261837  0.221939625
     0.667163448  0.120062074  0.219264408
     0.994995166  0.767239110  0.908617324
     0.198547011  0.986353441  0.906041577
     0.764787424  0.753221784  0.898437542
     0.997802395  0.776712421  0.123113578
     0.234110520  0.238499245  0.111849724
     0.004350239  0.231736464  0.892774871
     0.885052520  0.343418772  0.228491021
     0.445895564  0.112361091  0.211805797
     0.327845824  0.438866134  0.777353454
     0.676184052  0.101606580  0.434087644
     0.336159548  0.898347917  0.555255104
     0.674654419  0.569180266  0.226596770
     0.563856167  0.901071612  0.778571449
     0.119455656  0.672129064  0.768124013
     0.883235783  0.544313789  0.448483338
     0.100837440  0.436091379  0.771884209
     0.457556826  0.116979787  0.441756902
     0.669774676  0.557928284  0.456081970
     0.111994841  0.667611094  0.542259172
     0.446700473  0.344967709  0.219636493
     0.552419047  0.662937052  0.784109825
     0.898324757  0.333391754  0.451420167
     0.218272838  0.007001058  0.128948415
     0.332946342  0.438862034  0.550217778
     0.562488685  0.889479730  0.552251796
     0.239959383  0.228368650  0.894249459
     0.764007921  0.781900573  0.114111498
     0.786005778  0.994130319  0.881037272
     0.788920033  0.011580789  0.095655017
     0.914196907  0.082258618  0.098747654
     0.265218886  0.751836993  0.772736544
     0.214005646  0.456210510  0.806838064
     0.137137443  0.566933189  0.511983310
     0.430131704  0.555205337  0.522187090
     0.570726145  0.134735180  0.474226291
     0.795584264  0.889435671  0.860767092
     0.884381894  0.813493476  0.121165805
     0.056784413  0.904089848  0.902850742
     0.742915072  0.252898583  0.227530132
     0.568749486  0.438829262  0.480070618
     0.465706209  0.249544668  0.183347501
     0.542242635  0.766127460  0.811934799
     0.449509526  0.874673308  0.525980047
     0.873719889  0.420894466  0.500933420
     0.125769492  0.222587295  0.886476593
     0.210752432  0.112601594  0.160968111
     0.771303961  0.543831691  0.174535588
     0.947079680  0.266921497  0.188231040
     0.276255383  0.937102312  0.848637149
     0.009051060  0.322682577  0.802807033
     0.005919592  0.342106149  0.502260004
     0.646018337  0.644077999  0.512102917
     0.360522420  0.012294080  0.481045332
     0.652238426  0.661952399  0.826369312
     0.688358214  0.699321003  0.187383535
     0.314725728  0.006360768  0.183363660
     0.014004920  0.653478807  0.483342365
     0.321895937  0.323420801  0.830096594
     0.340486821  0.339788099  0.184967675
     0.692501070  0.997699963  0.828100842
     0.978969917  0.688031616  0.214483948
     0.656781887  0.983941481  0.499882234
     0.350213600  0.349889762  0.492790286
     0.044459510  0.717858716  0.828745097
     0.724791727  0.061802382  0.143402806
     0.118879886  0.252915149  0.119553227
     0.460651487  0.927597049  0.810791683
     0.079481197  0.531217003  0.799961597
     0.223655443  0.430289471  0.513442549
     0.561972487  0.776734603  0.518154624
     0.444227189  0.220397039  0.483986558
     0.864194326  0.717290071  0.885989288
     0.753942738  0.894930398  0.141380164
     0.234039109  0.119817281  0.858907507
     0.923239095  0.471028307  0.178888091
     0.772996284  0.564302685  0.497823538
     0.548893512  0.085033962  0.173449672
     0.215286916  0.776016435  0.517472085
     0.448951694  0.556211489  0.810635228
     0.541845086  0.460284121  0.200349011
     0.893975263  0.098327378  0.864675418
     0.110719176  0.905433501  0.156018819
     0.805618258  0.214260367  0.468670757
     0.976619962  0.267978969  0.001369252
     0.337365176  0.935035467  0.669996166
     0.104416186  0.428651866  0.660629055
     0.568015452  0.660264050  0.672875598
     0.451688994  0.123713530  0.336370019
     0.714942975  0.749048522  0.015379228
     0.245134613  0.013917215  0.024131349
     0.930120727  0.360727166  0.350154887
     0.669636639  0.580368654  0.352841215
     0.082879515  0.654139320  0.645800896
     0.330316737  0.414424307  0.653188695
     0.435528865  0.334368086  0.332100861
     0.748044261  0.987744061  0.990471258
     0.010248966  0.730587334  0.013209617
     0.659787350  0.060166400  0.318465084
     0.587807145  0.901979906  0.656763147
     0.283782501  0.257416888  0.995670080
     0.854005833  0.526593306  0.333091061

  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)
     0.072397938  0.041045808  0.000025473     1.000000000 -0.000000000  0.000000000
    -0.001369933  0.084467462  0.000600731    -0.000000000  1.000000000  0.000000000
    -0.000268156  0.000430186  0.070782387    -0.000000000  0.000000000  1.000000000

  Length of vectors
     0.083223918  0.084480707  0.070784202

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal 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 = 635040
   max r-space proj   IRMAX =   2883   max aug-charges    IRDMAX=  10427
   dimension x,y,z NGX =    84 NGY =   84 NGZ =   90
   dimension x,y,z NGXF=   168 NGYF=  168 NGZF=  180
   support grid    NGXF=   168 NGYF=  168 NGZF=  180
   ions per type =               1   8  14  14  72
   NGX,Y,Z   is equivalent  to a cutoff of  10.20, 10.35, 10.59 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  20.40, 20.71, 21.18 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.  27.34 26.94 28.22*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=  -0.428E-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.               =      21.00       141.74
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.138999  2.152396 17.651097  1.297319
  Thomas-Fermi vector in A             =   2.275703
 
 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 :     2289.33
      direct lattice vectors                 reciprocal lattice vectors
    13.686882768  0.221621184  0.050505266     0.072397938  0.041045808  0.000025473
    -6.651215950 11.731691928 -0.096498217    -0.001369933  0.084467462  0.000600731
     0.051523373 -0.099646773 14.128609278    -0.000268156  0.000430186  0.070782387

  length of vectors
    13.688770092 13.486310875 14.129054614     0.083223918  0.084480707  0.070784202


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      600.00
  volume of cell :     2290.87
      direct lattice vectors                 reciprocal lattice vectors
    13.694047057  0.210170648  0.046587964     0.072393436  0.041103238  0.000046999
    -6.664578004 11.738154475 -0.094722012    -0.001298303  0.084459982  0.000601386
     0.047534034 -0.099875944 14.129406639    -0.000247402  0.000430684  0.070778257

  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) 
   0.33309881  0.67922572  0.70094495
   0.11532358  0.44547827  0.54884390
   0.99638263  0.23012259  0.10302134
   0.54774265  0.66163755  0.56152185
   0.45164401  0.33427778  0.44344571
   0.33643530  0.89395736  0.77731653
   0.88574697  0.55826184  0.22193963
   0.66716345  0.12006207  0.21926441
   0.99499517  0.76723911  0.90861732
   0.19854701  0.98635344  0.90604158
   0.76478742  0.75322178  0.89843754
   0.99780239  0.77671242  0.12311358
   0.23411052  0.23849924  0.11184972
   0.00435024  0.23173646  0.89277487
   0.88505252  0.34341877  0.22849102
   0.44589556  0.11236109  0.21180580
   0.32784582  0.43886613  0.77735345
   0.67618405  0.10160658  0.43408764
   0.33615955  0.89834792  0.55525510
   0.67465442  0.56918027  0.22659677
   0.56385617  0.90107161  0.77857145
   0.11945566  0.67212906  0.76812401
   0.88323578  0.54431379  0.44848334
   0.10083744  0.43609138  0.77188421
   0.45755683  0.11697979  0.44175690
   0.66977468  0.55792828  0.45608197
   0.11199484  0.66761109  0.54225917
   0.44670047  0.34496771  0.21963649
   0.55241905  0.66293705  0.78410983
   0.89832476  0.33339175  0.45142017
   0.21827284  0.00700106  0.12894841
   0.33294634  0.43886203  0.55021778
   0.56248869  0.88947973  0.55225180
   0.23995938  0.22836865  0.89424946
   0.76400792  0.78190057  0.11411150
   0.78600578  0.99413032  0.88103727
   0.78892003  0.01158079  0.09565502
   0.91419691  0.08225862  0.09874765
   0.26521889  0.75183699  0.77273654
   0.21400565  0.45621051  0.80683806
   0.13713744  0.56693319  0.51198331
   0.43013170  0.55520534  0.52218709
   0.57072614  0.13473518  0.47422629
   0.79558426  0.88943567  0.86076709
   0.88438189  0.81349348  0.12116580
   0.05678441  0.90408985  0.90285074
   0.74291507  0.25289858  0.22753013
   0.56874949  0.43882926  0.48007062
   0.46570621  0.24954467  0.18334750
   0.54224264  0.76612746  0.81193480
   0.44950953  0.87467331  0.52598005
   0.87371989  0.42089447  0.50093342
   0.12576949  0.22258730  0.88647659
   0.21075243  0.11260159  0.16096811
   0.77130396  0.54383169  0.17453559
   0.94707968  0.26692150  0.18823104
   0.27625538  0.93710231  0.84863715
   0.00905106  0.32268258  0.80280703
   0.00591959  0.34210615  0.50226000
   0.64601834  0.64407800  0.51210292
   0.36052242  0.01229408  0.48104533
   0.65223843  0.66195240  0.82636931
   0.68835821  0.69932100  0.18738353
   0.31472573  0.00636077  0.18336366
   0.01400492  0.65347881  0.48334237
   0.32189594  0.32342080  0.83009659
   0.34048682  0.33978810  0.18496767
   0.69250107  0.99769996  0.82810084
   0.97896992  0.68803162  0.21448395
   0.65678189  0.98394148  0.49988223
   0.35021360  0.34988976  0.49279029
   0.04445951  0.71785872  0.82874510
   0.72479173  0.06180238  0.14340281
   0.11887989  0.25291515  0.11955323
   0.46065149  0.92759705  0.81079168
   0.07948120  0.53121700  0.79996160
   0.22365544  0.43028947  0.51344255
   0.56197249  0.77673460  0.51815462
   0.44422719  0.22039704  0.48398656
   0.86419433  0.71729007  0.88598929
   0.75394274  0.89493040  0.14138016
   0.23403911  0.11981728  0.85890751
   0.92323910  0.47102831  0.17888809
   0.77299628  0.56430268  0.49782354
   0.54889351  0.08503396  0.17344967
   0.21528692  0.77601644  0.51747208
   0.44895169  0.55621149  0.81063523
   0.54184509  0.46028412  0.20034901
   0.89397526  0.09832738  0.86467542
   0.11071918  0.90543350  0.15601882
   0.80561826  0.21426037  0.46867076
   0.97661996  0.26797897  0.00136925
   0.33736518  0.93503547  0.66999617
   0.10441619  0.42865187  0.66062906
   0.56801545  0.66026405  0.67287560
   0.45168899  0.12371353  0.33637002
   0.71494298  0.74904852  0.01537923
   0.24513461  0.01391722  0.02413135
   0.93012073  0.36072717  0.35015489
   0.66963664  0.58036865  0.35284121
   0.08287951  0.65413932  0.64580090
   0.33031674  0.41442431  0.65318869
   0.43552886  0.33436809  0.33210086
   0.74804426  0.98774406  0.99047126
   0.01024897  0.73058733  0.01320962
   0.65978735  0.06016640  0.31846508
   0.58780715  0.90197991  0.65676315
   0.28378250  0.25741689  0.99567008
   0.85400583  0.52659331  0.33309106
 
 position of ions in cartesian coordinates  (Angst):
   0.07752243  7.97244177  9.85465655
  -1.35627360  5.19708151  7.71723760
  12.11208520  2.91028104  1.48366445
   3.12512673  7.82756546  7.89733982
   3.98109275  3.97754982  6.25582430
  -1.30110306 10.48473649 10.91312797
   8.42143005  6.72354061  3.12656186
   8.34412636  1.53453983  3.12001064
   8.56212421  9.13098410 12.81371444
  -3.79627776 11.52531280 12.71595375
   5.50400561  8.91653262 12.65961423
   8.49706559  9.32101712  1.71486655
   1.62369614  2.83873805  1.56909011
  -1.43578928  2.63066277 12.59152488
   9.84123030  4.20226123  3.23982088
   5.36649538  1.39589985  3.00419878
   1.60824580  5.14383910 10.95713137
   8.60141020  1.29861838  6.15740072
  -1.34552105 10.55831170  7.77527127
   5.45985011  6.80438561  3.18064594
   1.76432601 10.61847490 10.94165770
  -2.79592366  7.83514394 10.79369794
   8.49150343  6.53677552  6.32852860
  -1.48061763  5.06152165 10.86866118
   5.50722962  1.42975545  6.25323135
   5.47972485  6.64843191  6.42379202
  -2.87962627  7.80299373  7.60260102
   3.83079869  4.12416711  3.09243015
   3.19195722  7.82166701 11.04230918
  10.10106378  4.06535458  6.39113758
   2.94755305  0.11765885  1.83221011
   1.66638047  5.16755472  7.74827814
   1.81104880 10.50473147  7.74512529
   1.81144148  2.64322166 12.62458325
   5.26217669  9.33096613  1.57537118
   4.19118751 11.74923365 12.39159701
  10.72575814  0.30117193  1.39019945
  11.97047386  1.15779829  1.43340097
  -1.33079641  8.80209740 10.85853673
  -0.06371342  5.31915053 11.36628467
  -1.86743186  6.63046060  7.18583027
   2.22127646  6.55679001  7.34592496
   6.93974280  1.65990150  6.71598094
   5.01758945 10.52513094 12.11579416
   6.69995339  9.72757883  1.67806959
  -5.18957730 10.52912204 12.67165022
   8.49783154  3.10890133  3.22780120
   4.89039422  5.22641916  6.76910879
   4.72373749  3.01252154  2.58988520
   2.36776582  9.02723711 11.42496571
   0.36184340 10.30860640  7.36966476
   9.18485149  5.08152264  7.08100446
   0.28659039  2.55086422 12.50955417
   2.14389993  1.35167447  2.27403380
   6.94859753  6.53361125  2.45242125
  11.19691434  3.32257707  2.68151788
  -2.40807016 10.97045572 11.91358634
  -1.98098739  3.70762137 11.31186572
  -2.16852298  3.96474727  7.06352168
   4.58446066  7.64826660  7.20577698
   4.87744260  0.17619515  6.81352346
   4.56689986  7.82802643 11.64451337
   4.77979780  8.33810116  2.61475123
   4.27475481  0.12610086  2.60595501
  -4.12984153  7.62135233  6.76660321
   2.29737973  3.78289571 11.71315835
   2.40972934  4.04331696  2.59774344
   2.88492961 11.77566393 11.63861192
   8.83385056  8.26736280  3.01340921
   2.47064504 11.63904346  7.00086311
   2.49153033  4.13330869  6.94636529
  -4.12342150  8.34896869 11.64198902
   9.51646701  0.87138608  2.05672419
  -0.04893843  2.98155582  1.67071903
   0.17700933 10.90358017 11.38911276
  -2.40417246  6.16997535 11.25509756
   0.22565193  5.04642741  7.22400277
   2.55211904  9.18532364  7.27423330
   4.63911378  2.63585262  6.83922487
   7.10292442  8.51826393 12.49222562
   4.37403491 10.65204934  1.94922398
   2.45058905  1.37194010 12.13542662
   9.51257120  5.71274270  2.52861499
   6.85226006  6.74193109  7.01814044
   6.95599861  1.10195498  2.47011903
  -2.18818420  9.10013346  7.24714982
   2.48703314  6.54402186 11.42214941
   4.36504375  5.50003172  2.81360233
  11.62628899  1.26550825 12.25232318
  -4.49879474 10.63125784  2.12254812
   9.62545818  2.64547717  6.64167823
  11.58456749  3.36014994  0.04281059
  -1.56712473 10.97755235  9.39292350
  -1.38788619  4.98612292  9.29767923
   3.41747094  7.80484880  9.47176988
   5.37669982  1.51795468  4.76331511
   4.80404960  8.94452052  0.18111364
   3.26380564  0.21519490  0.35198000
  10.34922023  4.40318264  4.95936806
   5.32326050  6.92195243  4.96297130
  -3.18318584  7.62817686  9.06533111
   1.79823538  4.87001534  9.20533938
   3.75418912  3.98613302  4.68185388
   3.71972748 11.65499421 13.93644604
  -4.71833713  8.57198062  0.11665077
   8.64666079  0.82034250  4.52698552
   2.07982300 10.64657657  9.22179780
   2.22326280  2.98361253 14.05692576
   8.20335390  6.33390477  4.69842993
 


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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:   76411

 maximum and minimum number of plane-waves per node :      1914     1907

 maximum number of plane-waves:     76411
 maximum index in each direction: 
   IXMAX=   27   IYMAX=   26   IZMAX=   28
   IXMIN=  -27   IYMIN=  -26   IZMIN=  -28


 real space projection operators:
  total allocation   :      47027.66 KBytes
  max/ min on nodes  :       1793.17       1010.93


 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    56550. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       7451. kBytes
   fftplans  :       1695. kBytes
   grid      :       6936. kBytes
   one-center:        484. kBytes
   wavefun   :       9984. kBytes
 
     INWAV:  cpu time      2.7825: real time      2.7949
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 55   NGY = 53   NGZ = 57
  (NGX  =168   NGY  =168   NGZ  =180)
  gives a total of 166155 points

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


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


 Maximum index for non-local projection operator          426
 Maximum index for augmentation-charges          369 (set IRDMAX)


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


 initial charge from wavefunction
 First call to EWALD:  gamma=   0.134
 Maximum number of real-space cells 3x 3x 3
 Maximum number of reciprocal cells 3x 3x 3

    FEWALD:  cpu time      0.0030: real time      0.0032


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




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


    POTLOK:  cpu time      0.5073: real time      0.5093
    SETDIJ:  cpu time      1.7014: real time      1.7055
    TRIAL :  cpu time      3.4639: real time      3.4751
    CORREC:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      5.6808: real time      5.6985

 eigenvalue-minimisations  :  3940
 total energy-change (2. order) :-0.1004020E+04  (-0.2187263E-02)
 number of electron     770.9999866 magnetization       1.0000000
 augmentation part      164.1529025 magnetization       0.0612965

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.87185442
  Ewald energy   TEWEN  =     -3257.20324937
  -Hartree energ DENC   =    -66378.54310975
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.92404346
  PAW double counting   =     84702.34832806   -92136.45110440
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.24357560
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.01997159 eV

  energy without entropy =    -1004.01997159  energy(sigma->0) =    -1004.01997159


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




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


    TRIAL :  cpu time      3.0546: real time      3.0618
    CORREC:  cpu time      0.0004: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      3.0559: real time      3.0632

 eigenvalue-minimisations  :  3310
 total energy-change (2. order) :-0.3115498E-03  (-0.3115481E-03)
 number of electron     770.9999866 magnetization       1.0000000
 augmentation part      164.1529025 magnetization       0.0612965

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.87185442
  Ewald energy   TEWEN  =     -3257.20324937
  -Hartree energ DENC   =    -66378.54310975
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.92404346
  PAW double counting   =     84702.34832806   -92136.45110440
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.24388715
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02028314 eV

  energy without entropy =    -1004.02028314  energy(sigma->0) =    -1004.02028314


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




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


    TRIAL :  cpu time      3.5523: real time      3.5607
    CORREC:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      3.5532: real time      3.5620

 eigenvalue-minimisations  :  4160
 total energy-change (2. order) :-0.4395870E-04  (-0.4395833E-04)
 number of electron     770.9999866 magnetization       1.0000000
 augmentation part      164.1529025 magnetization       0.0612965

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.87185442
  Ewald energy   TEWEN  =     -3257.20324937
  -Hartree energ DENC   =    -66378.54310975
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.92404346
  PAW double counting   =     84702.34832806   -92136.45110440
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.24393111
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02032709 eV

  energy without entropy =    -1004.02032709  energy(sigma->0) =    -1004.02032709


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




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


    TRIAL :  cpu time      3.0060: real time      3.0131
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.0071: real time      3.0144

 eigenvalue-minimisations  :  3520
 total energy-change (2. order) :-0.1201712E-04  (-0.1201705E-04)
 number of electron     770.9999866 magnetization       1.0000000
 augmentation part      164.1529025 magnetization       0.0612965

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.87185442
  Ewald energy   TEWEN  =     -3257.20324937
  -Hartree energ DENC   =    -66378.54310975
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.92404346
  PAW double counting   =     84702.34832806   -92136.45110440
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.24394312
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02033911 eV

  energy without entropy =    -1004.02033911  energy(sigma->0) =    -1004.02033911


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




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


    TRIAL :  cpu time      2.6615: real time      2.6678
    CORREC:  cpu time      0.0004: real time      0.0003
    CHARGE:  cpu time      0.1453: real time      0.1457
    --------------------------------------------
      LOOP:  cpu time      2.8080: real time      2.8148

 eigenvalue-minimisations  :  2950
 total energy-change (2. order) :-0.3245354E-05  (-0.3245795E-05)
 number of electron     770.9999866 magnetization       1.0000000
 augmentation part      164.1669203 magnetization       0.0614853

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.87185442
  Ewald energy   TEWEN  =     -3257.20324937
  -Hartree energ DENC   =    -66378.54310975
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.92404346
  PAW double counting   =     84702.34832806   -92136.45110440
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.24394637
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02034236 eV

  energy without entropy =    -1004.02034236  energy(sigma->0) =    -1004.02034236


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




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


    POTLOK:  cpu time      0.4275: real time      0.4285
    SETDIJ:  cpu time      1.7686: real time      1.7728
    TRIAL :  cpu time      1.9667: real time      1.9725
    CORREC:  cpu time      3.1415: real time      3.1497
    CHARGE:  cpu time      0.1541: real time      0.1544
    --------------------------------------------
      LOOP:  cpu time      7.4595: real time      7.4792

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1724700E-03  (-0.1242192E-04)
 number of electron     770.9999866 magnetization       1.0000000
 augmentation part      164.1672782 magnetization       0.0614980

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.87185442
  Ewald energy   TEWEN  =     -3257.20324937
  -Hartree energ DENC   =    -66378.30575550
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.92596006
  PAW double counting   =     84701.43885666   -92136.09354548
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21720.93147722
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02051483 eV

  energy without entropy =    -1004.02051483  energy(sigma->0) =    -1004.02051483


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




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


    POTLOK:  cpu time      0.4557: real time      0.4568
    SETDIJ:  cpu time      1.7260: real time      1.7300
    TRIAL :  cpu time      1.8582: real time      1.8628
    CORREC:  cpu time      3.1436: real time      3.1513
    CHARGE:  cpu time      0.1486: real time      0.1490
    --------------------------------------------
      LOOP:  cpu time      7.3329: real time      7.3512

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1223142E-04  (-0.5952435E-06)
 number of electron     770.9999866 magnetization       1.0000000
 augmentation part      164.1672342 magnetization       0.0614999

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.87185442
  Ewald energy   TEWEN  =     -3257.20324937
  -Hartree energ DENC   =    -66378.44006767
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.93095874
  PAW double counting   =     84701.60930782   -92136.31680936
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21720.74936324
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02052706 eV

  energy without entropy =    -1004.02052706  energy(sigma->0) =    -1004.02052706


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




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


    POTLOK:  cpu time      0.4540: real time      0.4550
    SETDIJ:  cpu time      1.7440: real time      1.7481
    TRIAL :  cpu time      1.9021: real time      1.9069
    CORREC:  cpu time      3.2126: real time      3.2205
    CHARGE:  cpu time      0.1611: real time      0.1614
    --------------------------------------------
      LOOP:  cpu time      7.4746: real time      7.4931

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3739842E-07  (-0.1765407E-06)
 number of electron     770.9999866 magnetization       1.0000000
 augmentation part      164.1671828 magnetization       0.0615005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.87185442
  Ewald energy   TEWEN  =     -3257.20324937
  -Hartree energ DENC   =    -66378.45745298
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.93154544
  PAW double counting   =     84701.63533748   -92136.34513445
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21720.73026917
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02052702 eV

  energy without entropy =    -1004.02052702  energy(sigma->0) =    -1004.02052702


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




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


    POTLOK:  cpu time      0.5163: real time      0.5175
    SETDIJ:  cpu time      1.7496: real time      1.7538
    TRIAL :  cpu time      1.8369: real time      1.8415
    CORREC:  cpu time      3.0709: real time      3.0785
    CHARGE:  cpu time      0.1462: real time      0.1465
    --------------------------------------------
      LOOP:  cpu time      7.3208: real time      7.3391

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2054585E-06  (-0.1228949E-06)
 number of electron     770.9999866 magnetization       1.0000000
 augmentation part      164.1671389 magnetization       0.0615009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.87185442
  Ewald energy   TEWEN  =     -3257.20324937
  -Hartree energ DENC   =    -66378.46209620
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.93167300
  PAW double counting   =     84701.64413952   -92136.35255221
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21720.72713757
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02052682 eV

  energy without entropy =    -1004.02052682  energy(sigma->0) =    -1004.02052682


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




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


    POTLOK:  cpu time      0.4335: real time      0.4345
    SETDIJ:  cpu time      1.7518: real time      1.7560
    TRIAL :  cpu time      1.9182: real time      1.9230
    CORREC:  cpu time      3.1278: real time      3.1355
    CHARGE:  cpu time      0.1460: real time      0.1464
    --------------------------------------------
      LOOP:  cpu time      7.3782: real time      7.3967

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1840672E-06  (-0.9378691E-07)
 number of electron     770.9999866 magnetization       1.0000000
 augmentation part      164.1671012 magnetization       0.0615011

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.87185442
  Ewald energy   TEWEN  =     -3257.20324937
  -Hartree energ DENC   =    -66378.46512356
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.93174693
  PAW double counting   =     84701.65042630   -92136.35740892
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21720.72561403
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02052663 eV

  energy without entropy =    -1004.02052663  energy(sigma->0) =    -1004.02052663


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




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


    POTLOK:  cpu time      0.4285: real time      0.4295
    SETDIJ:  cpu time      1.7701: real time      1.7743
    TRIAL :  cpu time      1.8316: real time      1.8362
    CORREC:  cpu time      3.0717: real time      3.0793
    CHARGE:  cpu time      0.1469: real time      0.1473
    --------------------------------------------
      LOOP:  cpu time      7.2497: real time      7.2678

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1608714E-06  (-0.7549666E-07)
 number of electron     770.9999866 magnetization       1.0000000
 augmentation part      164.1670685 magnetization       0.0615011

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.87185442
  Ewald energy   TEWEN  =     -3257.20324937
  -Hartree energ DENC   =    -66378.46727363
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.93179312
  PAW double counting   =     84701.65525852   -92136.36088556
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21720.72486557
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02052647 eV

  energy without entropy =    -1004.02052647  energy(sigma->0) =    -1004.02052647


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




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


    POTLOK:  cpu time      0.4599: real time      0.4610
    SETDIJ:  cpu time      1.7704: real time      1.7746
    TRIAL :  cpu time      1.8631: real time      1.8677
    CORREC:  cpu time      3.0757: real time      3.0833
    CHARGE:  cpu time      0.1519: real time      0.1523
    --------------------------------------------
      LOOP:  cpu time      7.3223: real time      7.3401

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1401058E-06  (-0.6301452E-07)
 number of electron     770.9999866 magnetization       1.0000000
 augmentation part      164.1670400 magnetization       0.0615012

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.87185442
  Ewald energy   TEWEN  =     -3257.20324937
  -Hartree energ DENC   =    -66378.46889232
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.93182344
  PAW double counting   =     84701.65915192   -92136.36353343
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21720.72452258
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02052633 eV

  energy without entropy =    -1004.02052633  energy(sigma->0) =    -1004.02052633


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




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


    POTLOK:  cpu time      0.5126: real time      0.5138
    SETDIJ:  cpu time      1.8081: real time      1.8123
    TRIAL :  cpu time      1.8277: real time      1.8322
    CORREC:  cpu time      3.0384: real time      3.0458
    CHARGE:  cpu time      0.1462: real time      0.1466
    --------------------------------------------
      LOOP:  cpu time      7.3343: real time      7.3520

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1225562E-06  (-0.5392873E-07)
 number of electron     770.9999866 magnetization       1.0000000
 augmentation part      164.1670151 magnetization       0.0615011

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.87185442
  Ewald energy   TEWEN  =     -3257.20324937
  -Hartree energ DENC   =    -66378.47016813
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.93184417
  PAW double counting   =     84701.66239928   -92136.36565120
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21720.72439698
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02052621 eV

  energy without entropy =    -1004.02052621  energy(sigma->0) =    -1004.02052621


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




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


    POTLOK:  cpu time      0.4306: real time      0.4316
    SETDIJ:  cpu time      1.8027: real time      1.8069
    TRIAL :  cpu time      1.8561: real time      1.8607
    CORREC:  cpu time      3.1464: real time      3.1540
    CHARGE:  cpu time      0.1459: real time      0.1463
    --------------------------------------------
      LOOP:  cpu time      7.3825: real time      7.4007

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1076551E-06  (-0.4700974E-07)
 number of electron     770.9999866 magnetization       1.0000000
 augmentation part      164.1669931 magnetization       0.0615011

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.87185442
  Ewald energy   TEWEN  =     -3257.20324937
  -Hartree energ DENC   =    -66378.47121137
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.93185887
  PAW double counting   =     84701.66517811   -92136.36741207
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21720.72438630
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02052610 eV

  energy without entropy =    -1004.02052610  energy(sigma->0) =    -1004.02052610


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




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


    POTLOK:  cpu time      0.4280: real time      0.4291
    SETDIJ:  cpu time      1.7400: real time      1.7442
    TRIAL :  cpu time      1.8437: real time      1.8483
    CORREC:  cpu time      3.0502: real time      3.0577
    EDDIAG:  cpu time      0.4853: real time      0.4867
    CHARGE:  cpu time      0.1517: real time      0.1521
    --------------------------------------------
      LOOP:  cpu time      7.7001: real time      7.7191

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9508221E-07  (-0.4157588E-07)
 number of electron     770.9999866 magnetization       1.0000000
 augmentation part      164.1669738 magnetization       0.0615010

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.87185442
  Ewald energy   TEWEN  =     -3257.20324937
  -Hartree energ DENC   =    -66378.47209075
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.93186968
  PAW double counting   =     84701.66760437   -92136.36892397
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21720.72443199
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02052601 eV

  energy without entropy =    -1004.02052601  energy(sigma->0) =    -1004.02052601


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


  average scaling for gradient   0.5670


 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 -87.0533       2 -54.9151       3 -51.8139       4 -55.1901       5 -55.1092
       6 -51.3900       7 -50.6294       8 -52.0623       9 -50.3872      10-103.8636
      11-105.1529      12-103.9638      13-104.8312      14-105.3756      15-103.9278
      16-105.2479      17-106.2863      18-105.7819      19-105.6498      20-105.4860
      21-105.5527      22-104.8336      23-105.5324      24 -85.5088      25 -85.5429
      26 -86.3249      27 -85.4487      28 -85.3497      29 -85.6871      30 -85.2653
      31 -83.8393      32 -87.2176      33 -85.5952      34 -84.3984      35 -85.3365
      36 -85.5693      37 -86.3055      38-126.0597      39-124.3965      40-125.7718
      41-126.6587      42-127.7628      43-125.6043      44-125.4827      45-125.0348
      46-122.4576      47-123.3842      48-127.3058      49-125.3288      50-125.7324
      51-125.6081      52-125.3780      53-124.8674      54-124.2603      55-123.0687
      56-123.3172      57-123.0035      58-125.4741      59-126.4809      60-127.0984
      61-125.5016      62-125.4391      63-125.3734      64-124.3013      65-125.4321
      66-124.9476      67-125.1440      68-125.5148      69-122.5607      70-125.5276
      71-127.5873      72-122.7939      73-126.2592      74-123.6606      75-123.5693
      76-125.2953      77-127.6357      78-126.8599      79-126.7890      80-122.8831
      81-126.9785      82-124.3070      83-122.5725      84-126.0033      85-123.6259
      86-125.5446      87-125.8526      88-125.3889      89-125.5801      90-124.0548
      91-125.5454      92-123.7053      93-123.5595      94-126.8486      95-127.0325
      96-125.4851      97-125.3774      98-124.0465      99-124.9056     100-126.1010
     101-125.3265     102-126.8322     103-126.8048     104-127.1184     105-122.3953
     106-123.8893     107-125.6909     108-124.6699     109-123.2987
 
 
 
 E-fermi :   0.4671     XC(G=0):  -6.6539     alpha+bet : -6.1428

 Fermi energy:         0.4671407115

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.1485      1.00000
      2    -141.0643      1.00000
      3    -140.8715      1.00000
      4    -137.9963      1.00000
      5    -137.7370      1.00000
      6    -137.3226      1.00000
      7    -136.5564      1.00000
      8    -136.3138      1.00000
      9    -114.4485      1.00000
     10    -107.1129      1.00000
     11    -106.6045      1.00000
     12    -106.4718      1.00000
     13    -106.3735      1.00000
     14    -106.3560      1.00000
     15    -106.3105      1.00000
     16    -106.1991      1.00000
     17    -106.0696      1.00000
     18    -105.9746      1.00000
     19    -105.6547      1.00000
     20    -105.6545      1.00000
     21    -104.7897      1.00000
     22    -104.7515      1.00000
     23    -104.6864      1.00000
     24     -95.3918      1.00000
     25     -95.3663      1.00000
     26     -95.3488      1.00000
     27     -95.3033      1.00000
     28     -95.2877      1.00000
     29     -95.2607      1.00000
     30     -95.1195      1.00000
     31     -95.0859      1.00000
     32     -95.0703      1.00000
     33     -92.2892      1.00000
     34     -92.1786      1.00000
     35     -92.1657      1.00000
     36     -92.0318      1.00000
     37     -91.9170      1.00000
     38     -91.9030      1.00000
     39     -91.5712      1.00000
     40     -91.5301      1.00000
     41     -91.5104      1.00000
     42     -90.7990      1.00000
     43     -90.7694      1.00000
     44     -90.7419      1.00000
     45     -90.5415      1.00000
     46     -90.5289      1.00000
     47     -90.5181      1.00000
     48     -70.4029      1.00000
     49     -70.3670      1.00000
     50     -70.2651      1.00000
     51     -66.8781      1.00000
     52     -66.8343      1.00000
     53     -66.8102      1.00000
     54     -66.3589      1.00000
     55     -66.3413      1.00000
     56     -66.2999      1.00000
     57     -66.2338      1.00000
     58     -66.2047      1.00000
     59     -66.1635      1.00000
     60     -66.1379      1.00000
     61     -66.1180      1.00000
     62     -66.1103      1.00000
     63     -66.0999      1.00000
     64     -66.0845      1.00000
     65     -66.0512      1.00000
     66     -66.0403      1.00000
     67     -66.0384      1.00000
     68     -65.9910      1.00000
     69     -65.9506      1.00000
     70     -65.9406      1.00000
     71     -65.8916      1.00000
     72     -65.8476      1.00000
     73     -65.7974      1.00000
     74     -65.7493      1.00000
     75     -65.7387      1.00000
     76     -65.7179      1.00000
     77     -65.6505      1.00000
     78     -65.4236      1.00000
     79     -65.4049      1.00000
     80     -65.3908      1.00000
     81     -65.3833      1.00000
     82     -65.3593      1.00000
     83     -65.3357      1.00000
     84     -64.5658      1.00000
     85     -64.5271      1.00000
     86     -64.5212      1.00000
     87     -64.4762      1.00000
     88     -64.4628      1.00000
     89     -64.4481      1.00000
     90     -64.4328      1.00000
     91     -64.4227      1.00000
     92     -64.3725      1.00000
     93     -26.5432      1.00000
     94     -25.9104      1.00000
     95     -25.7691      1.00000
     96     -25.2556      1.00000
     97     -25.1529      1.00000
     98     -25.0503      1.00000
     99     -24.9936      1.00000
    100     -24.8556      1.00000
    101     -24.8028      1.00000
    102     -24.7212      1.00000
    103     -24.6088      1.00000
    104     -24.4725      1.00000
    105     -24.3806      1.00000
    106     -24.2045      1.00000
    107     -23.8421      1.00000
    108     -23.8037      1.00000
    109     -23.7040      1.00000
    110     -23.4107      1.00000
    111     -23.2468      1.00000
    112     -23.2043      1.00000
    113     -23.1866      1.00000
    114     -23.1459      1.00000
    115     -23.0660      1.00000
    116     -23.0238      1.00000
    117     -23.0112      1.00000
    118     -22.9794      1.00000
    119     -22.8532      1.00000
    120     -22.8221      1.00000
    121     -22.7797      1.00000
    122     -22.6713      1.00000
    123     -22.5181      1.00000
    124     -22.3934      1.00000
    125     -22.3386      1.00000
    126     -22.3156      1.00000
    127     -22.2599      1.00000
    128     -22.2226      1.00000
    129     -22.1794      1.00000
    130     -22.1509      1.00000
    131     -22.1439      1.00000
    132     -22.1198      1.00000
    133     -22.0942      1.00000
    134     -22.0352      1.00000
    135     -22.0084      1.00000
    136     -21.9598      1.00000
    137     -21.9490      1.00000
    138     -21.8895      1.00000
    139     -21.7753      1.00000
    140     -21.7437      1.00000
    141     -21.4390      1.00000
    142     -21.3021      1.00000
    143     -21.1572      1.00000
    144     -21.1073      1.00000
    145     -20.8797      1.00000
    146     -20.8165      1.00000
    147     -20.7761      1.00000
    148     -20.6824      1.00000
    149     -20.6752      1.00000
    150     -20.3828      1.00000
    151     -20.0961      1.00000
    152     -20.0443      1.00000
    153     -19.9570      1.00000
    154     -19.8928      1.00000
    155     -19.7969      1.00000
    156     -19.7033      1.00000
    157     -19.5469      1.00000
    158     -19.3419      1.00000
    159     -19.3011      1.00000
    160     -19.0028      1.00000
    161     -18.9900      1.00000
    162     -18.8401      1.00000
    163     -18.7474      1.00000
    164     -18.5260      1.00000
    165     -15.0646      1.00000
    166     -14.3770      1.00000
    167     -14.0388      1.00000
    168     -13.8221      1.00000
    169     -13.3756      1.00000
    170     -12.8326      1.00000
    171     -12.7978      1.00000
    172     -12.6588      1.00000
    173     -12.4876      1.00000
    174     -12.4037      1.00000
    175     -12.1286      1.00000
    176     -11.9545      1.00000
    177     -11.5704      1.00000
    178     -11.4919      1.00000
    179     -11.3974      1.00000
    180     -11.3201      1.00000
    181     -10.9284      1.00000
    182     -10.8302      1.00000
    183     -10.6929      1.00000
    184     -10.6361      1.00000
    185     -10.5330      1.00000
    186     -10.4470      1.00000
    187     -10.4358      1.00000
    188     -10.3068      1.00000
    189     -10.1748      1.00000
    190     -10.1207      1.00000
    191     -10.0087      1.00000
    192      -9.9006      1.00000
    193      -9.8120      1.00000
    194      -9.7525      1.00000
    195      -9.6430      1.00000
    196      -9.5729      1.00000
    197      -9.4358      1.00000
    198      -9.3317      1.00000
    199      -9.2917      1.00000
    200      -9.1748      1.00000
    201      -9.1181      1.00000
    202      -9.0548      1.00000
    203      -8.9964      1.00000
    204      -8.9476      1.00000
    205      -8.9186      1.00000
    206      -8.8839      1.00000
    207      -8.8284      1.00000
    208      -8.8078      1.00000
    209      -8.7632      1.00000
    210      -8.6565      1.00000
    211      -8.6104      1.00000
    212      -8.5844      1.00000
    213      -8.5060      1.00000
    214      -8.4868      1.00000
    215      -8.4576      1.00000
    216      -8.2660      1.00000
    217      -8.2083      1.00000
    218      -8.0548      1.00000
    219      -7.9640      1.00000
    220      -7.9388      1.00000
    221      -7.8719      1.00000
    222      -7.8409      1.00000
    223      -7.7479      1.00000
    224      -7.6997      1.00000
    225      -7.6331      1.00000
    226      -7.5970      1.00000
    227      -7.5654      1.00000
    228      -7.5297      1.00000
    229      -7.4986      1.00000
    230      -7.4422      1.00000
    231      -7.3917      1.00000
    232      -7.3695      1.00000
    233      -7.3390      1.00000
    234      -7.2763      1.00000
    235      -7.1254      1.00000
    236      -7.0235      1.00000
    237      -6.9000      1.00000
    238      -6.8761      1.00000
    239      -6.8473      1.00000
    240      -6.7682      1.00000
    241      -6.7440      1.00000
    242      -6.7113      1.00000
    243      -6.6919      1.00000
    244      -6.6244      1.00000
    245      -6.6126      1.00000
    246      -6.5453      1.00000
    247      -6.5183      1.00000
    248      -6.4698      1.00000
    249      -6.4104      1.00000
    250      -6.3855      1.00000
    251      -6.3662      1.00000
    252      -6.3188      1.00000
    253      -6.3036      1.00000
    254      -6.2714      1.00000
    255      -6.2170      1.00000
    256      -6.2051      1.00000
    257      -6.1864      1.00000
    258      -6.1224      1.00000
    259      -6.0999      1.00000
    260      -6.0809      1.00000
    261      -6.0618      1.00000
    262      -6.0311      1.00000
    263      -6.0135      1.00000
    264      -5.9905      1.00000
    265      -5.9330      1.00000
    266      -5.9273      1.00000
    267      -5.9051      1.00000
    268      -5.8766      1.00000
    269      -5.8614      1.00000
    270      -5.8364      1.00000
    271      -5.8013      1.00000
    272      -5.7756      1.00000
    273      -5.7713      1.00000
    274      -5.7367      1.00000
    275      -5.6933      1.00000
    276      -5.6422      1.00000
    277      -5.6050      1.00000
    278      -5.5974      1.00000
    279      -5.5850      1.00000
    280      -5.5691      1.00000
    281      -5.5373      1.00000
    282      -5.5087      1.00000
    283      -5.4968      1.00000
    284      -5.4609      1.00000
    285      -5.4271      1.00000
    286      -5.3929      1.00000
    287      -5.3708      1.00000
    288      -5.3653      1.00000
    289      -5.3576      1.00000
    290      -5.3366      1.00000
    291      -5.3132      1.00000
    292      -5.2979      1.00000
    293      -5.2649      1.00000
    294      -5.2549      1.00000
    295      -5.2370      1.00000
    296      -5.1834      1.00000
    297      -5.1084      1.00000
    298      -5.0671      1.00000
    299      -5.0260      1.00000
    300      -4.9812      1.00000
    301      -4.9180      1.00000
    302      -4.8547      1.00000
    303      -4.8211      1.00000
    304      -4.7742      1.00000
    305      -4.7494      1.00000
    306      -4.6888      1.00000
    307      -4.6654      1.00000
    308      -4.6141      1.00000
    309      -4.5523      1.00000
    310      -4.5205      1.00000
    311      -4.4974      1.00000
    312      -4.4678      1.00000
    313      -4.4515      1.00000
    314      -4.4344      1.00000
    315      -4.3879      1.00000
    316      -4.3829      1.00000
    317      -4.3676      1.00000
    318      -4.3476      1.00000
    319      -4.3147      1.00000
    320      -4.2680      1.00000
    321      -4.2240      1.00000
    322      -4.1949      1.00000
    323      -4.1604      1.00000
    324      -4.1331      1.00000
    325      -4.0988      1.00000
    326      -4.0744      1.00000
    327      -4.0482      1.00000
    328      -3.9871      1.00000
    329      -3.9622      1.00000
    330      -3.9285      1.00000
    331      -3.9195      1.00000
    332      -3.9014      1.00000
    333      -3.8923      1.00000
    334      -3.8727      1.00000
    335      -3.8436      1.00000
    336      -3.8231      1.00000
    337      -3.8072      1.00000
    338      -3.7951      1.00000
    339      -3.7255      1.00000
    340      -3.7195      1.00000
    341      -3.7055      1.00000
    342      -3.6686      1.00000
    343      -3.6190      1.00000
    344      -3.6033      1.00000
    345      -3.5359      1.00000
    346      -3.4870      1.00000
    347      -3.4589      1.00000
    348      -3.4081      1.00000
    349      -3.3302      1.00000
    350      -3.2165      1.00000
    351      -3.1896      1.00000
    352      -3.1582      1.00000
    353      -3.1385      1.00000
    354      -3.0987      1.00000
    355      -3.0679      1.00000
    356      -3.0603      1.00000
    357      -2.9941      1.00000
    358      -2.9308      1.00000
    359      -2.8739      1.00000
    360      -2.8668      1.00000
    361      -2.7878      1.00000
    362      -2.7509      1.00000
    363      -2.6967      1.00000
    364      -2.5954      1.00000
    365      -2.5688      1.00000
    366      -2.5489      1.00000
    367      -2.4900      1.00000
    368      -2.4702      1.00000
    369      -2.4229      1.00000
    370      -2.3959      1.00000
    371      -2.2388      1.00000
    372      -2.2122      1.00000
    373      -2.1554      1.00000
    374      -2.0313      1.00000
    375      -1.8798      1.00000
    376      -1.7971      1.00000
    377      -1.6791      1.00000
    378      -1.5097      1.00000
    379      -1.4152      1.00000
    380      -1.1427      1.00000
    381      -0.9699      1.00000
    382      -0.9401      1.00000
    383      -0.9116      1.00000
    384      -0.7404      1.00000
    385      -0.7152      1.00000
    386       0.2268      1.00000
    387       3.3061      0.00000
    388       3.8374      0.00000
    389       4.1643      0.00000
    390       4.1953      0.00000
    391       4.4569      0.00000
    392       4.6536      0.00000
    393       4.7313      0.00000
    394       4.9012      0.00000
    395       5.0098      0.00000
    396       5.1554      0.00000
    397       5.2336      0.00000
    398       5.2372      0.00000
    399       5.2758      0.00000
    400       5.3769      0.00000
    401       5.4558      0.00000
    402       5.5047      0.00000
    403       5.5634      0.00000
    404       5.6351      0.00000
    405       5.6555      0.00000
    406       5.6981      0.00000
    407       5.7593      0.00000
    408       5.7913      0.00000
    409       5.8890      0.00000
    410       5.9423      0.00000
    411       6.0404      0.00000
    412       6.0625      0.00000
    413       6.0865      0.00000
    414       6.1103      0.00000
    415       6.1379      0.00000
    416       6.1727      0.00000
    417       6.2006      0.00000
    418       6.2795      0.00000
    419       6.3502      0.00000
    420       6.4039      0.00000
    421       6.4334      0.00000
    422       6.4732      0.00000
    423       6.5325      0.00000
    424       6.5474      0.00000
    425       6.5556      0.00000
    426       6.6491      0.00000
    427       6.7461      0.00000
    428       6.8101      0.00000
    429       6.8538      0.00000
    430       6.8913      0.00000
    431       6.9070      0.00000
    432       6.9469      0.00000
    433       6.9674      0.00000
    434       6.9968      0.00000
    435       7.0381      0.00000
    436       7.0827      0.00000
    437       7.1026      0.00000
    438       7.1262      0.00000
    439       7.1847      0.00000
    440       7.2304      0.00000
    441       7.2581      0.00000
    442       7.2991      0.00000
    443       7.3027      0.00000
    444       7.3654      0.00000
    445       7.4140      0.00000
    446       7.4214      0.00000
    447       7.4613      0.00000
    448       7.4712      0.00000
    449       7.4913      0.00000
    450       7.5344      0.00000
    451       7.5543      0.00000
    452       7.5879      0.00000
    453       7.5952      0.00000
    454       7.6401      0.00000
    455       7.6607      0.00000
    456       7.7011      0.00000
    457       7.7233      0.00000
    458       7.7536      0.00000
    459       7.7858      0.00000
    460       7.8061      0.00000
    461       7.8289      0.00000
    462       7.8477      0.00000
    463       7.8816      0.00000
    464       7.9211      0.00000
    465       7.9367      0.00000
    466       7.9761      0.00000
    467       8.0005      0.00000
    468       8.0621      0.00000
    469       8.0906      0.00000
    470       8.1009      0.00000
    471       8.1138      0.00000
    472       8.1520      0.00000
    473       8.1974      0.00000
    474       8.2022      0.00000
    475       8.2066      0.00000
    476       8.2439      0.00000
    477       8.2668      0.00000
    478       8.3142      0.00000
    479       8.3499      0.00000
    480       8.3852      0.00000
    481       8.3996      0.00000
    482       8.4391      0.00000
    483       8.4752      0.00000
    484       8.4926      0.00000
    485       8.5375      0.00000
    486       8.5582      0.00000
    487       8.6448      0.00000
    488       8.6755      0.00000
    489       8.6960      0.00000
    490       8.7145      0.00000
    491       8.7871      0.00000
    492       8.7948      0.00000
    493       8.8189      0.00000
    494       8.8531      0.00000
    495       8.8866      0.00000
    496       8.9051      0.00000
    497       8.9689      0.00000
    498       8.9905      0.00000
    499       9.0209      0.00000
    500       9.0457      0.00000
    501       9.0834      0.00000
    502       9.1353      0.00000
    503       9.1709      0.00000
    504       9.1831      0.00000
    505       9.2079      0.00000
    506       9.2240      0.00000
    507       9.2671      0.00000
    508       9.3465      0.00000
    509       9.3739      0.00000
    510       9.4088      0.00000
    511       9.4462      0.00000
    512       9.4924      0.00000
    513       9.5023      0.00000
    514       9.5679      0.00000
    515       9.5837      0.00000
    516       9.6301      0.00000
    517       9.6461      0.00000
    518       9.6878      0.00000
    519       9.7101      0.00000
    520       9.7931      0.00000
 Fermi energy:         0.4671407115

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.1479      1.00000
      2    -141.0642      1.00000
      3    -140.8716      1.00000
      4    -137.9963      1.00000
      5    -137.7371      1.00000
      6    -137.3226      1.00000
      7    -136.5564      1.00000
      8    -136.3138      1.00000
      9    -114.3574      1.00000
     10    -107.1128      1.00000
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--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-79.896  16.158 -16.356   0.033   0.025  -0.061   0.029   0.021
 16.158   3.725  -6.569  -0.000   0.004   0.001   0.001   0.006
-16.356  -6.569  15.450   0.001  -0.001  -0.004   0.003   0.004
  0.033  -0.000   0.001 -73.598   0.001  -0.028 -64.162   0.003
  0.025   0.004  -0.001   0.001 -73.533   0.001   0.003 -64.106
 -0.061   0.001  -0.004  -0.028   0.001 -73.574  -0.027  -0.003
  0.029   0.001   0.003 -64.162   0.003  -0.027 -55.990   0.004
  0.021   0.006   0.004   0.003 -64.106  -0.003   0.004 -55.941
 -0.053  -0.001  -0.004  -0.027  -0.003 -64.139  -0.025  -0.005
 -0.002  -0.014   0.030   8.359  -0.017   0.006   4.827  -0.021
 -0.019  -0.019   0.050  -0.017   8.381   0.026  -0.021   4.842
 -0.004   0.021  -0.038   0.006   0.026   8.356   0.014   0.033
 -0.036  -0.005  -0.016  -0.043   0.005   0.021  -0.040   0.002
  0.005   0.009   0.006   0.010   0.019   0.005   0.010   0.019
  0.032  -0.005   0.001  -0.014   0.015   0.027  -0.013   0.014
 -0.006  -0.014  -0.011   0.005  -0.039   0.005   0.002  -0.037
  0.016   0.002   0.011  -0.023  -0.002  -0.043  -0.020  -0.001
 -0.002  -0.003   0.079   0.021  -0.011   0.002   0.017  -0.008
  0.022  -0.002  -0.059   0.002  -0.007  -0.011   0.004  -0.005
 -0.032   0.003   0.011   0.007  -0.008  -0.015   0.006  -0.003
 -0.037   0.002   0.095  -0.011   0.017   0.015  -0.008   0.015
  0.002   0.002  -0.041   0.022   0.007   0.022   0.016   0.005
  0.027   0.030  -0.020   0.007   0.012  -0.023   0.011   0.012
 -0.040  -0.022   0.014  -0.016  -0.007   0.012  -0.018  -0.010
  0.027   0.002   0.003   0.003  -0.007  -0.002   0.004  -0.010
  0.064   0.036  -0.021   0.012   0.008  -0.033   0.012   0.013
 -0.013  -0.015   0.009  -0.011  -0.008   0.005  -0.009  -0.008
  0.007   0.001  -0.021   0.004  -0.002  -0.010   0.002  -0.002
 -0.006   0.000   0.020  -0.008  -0.007   0.003  -0.005  -0.004
  0.000  -0.000  -0.002   0.003   0.008   0.004   0.003   0.005
 -0.004  -0.000   0.014  -0.004   0.003   0.007  -0.003   0.004
 -0.000   0.000   0.003   0.004  -0.012   0.000   0.003  -0.007
  0.004   0.000  -0.012  -0.008   0.003  -0.009  -0.006   0.002
  0.000   0.000  -0.001   0.012  -0.000   0.005   0.008  -0.000
 -0.006  -0.009  -0.003  -0.002   0.016   0.009  -0.004   0.013
 -0.001   0.006   0.007   0.002   0.003   0.016   0.007   0.006
  0.002  -0.000  -0.003  -0.014  -0.010  -0.014  -0.012  -0.012
  0.002   0.006   0.003   0.000  -0.027   0.001   0.003  -0.022
 -0.003   0.000   0.004  -0.014   0.014  -0.003  -0.013   0.017
 -0.001  -0.005  -0.002   0.023  -0.000   0.005   0.022  -0.002
 -0.000  -0.001  -0.001  -0.031   0.001  -0.013  -0.031   0.001
 pseudopotential strength for first ion, spin component:           2
-79.867  16.127 -16.364   0.047   0.042  -0.086   0.042   0.038
 16.127   3.744  -6.509  -0.007  -0.004   0.013  -0.006  -0.004
-16.364  -6.509  15.812   0.030   0.037  -0.050   0.017   0.022
  0.047  -0.007   0.030 -73.513  -0.001  -0.012 -64.096   0.004
  0.042  -0.004   0.037  -0.001 -73.473   0.004   0.004 -64.059
 -0.086   0.013  -0.050  -0.012   0.004 -73.509  -0.018  -0.005
  0.042  -0.006   0.017 -64.096   0.004  -0.018 -55.936   0.007
  0.038  -0.004   0.022   0.004 -64.059  -0.005   0.007 -55.902
 -0.077   0.013  -0.029  -0.018  -0.005 -64.084  -0.020  -0.010
  0.032  -0.003  -0.026   8.403  -0.053   0.069   4.873  -0.058
  0.026  -0.006  -0.030  -0.053   8.390   0.088  -0.058   4.856
 -0.062   0.003   0.042   0.069   0.088   8.326   0.077   0.097
 -0.019  -0.036   0.044  -0.054  -0.009   0.040  -0.045  -0.008
  0.003   0.026  -0.030   0.016   0.028  -0.009   0.012   0.023
  0.023  -0.006   0.005  -0.015   0.012   0.030  -0.012   0.009
 -0.003  -0.044   0.051  -0.009  -0.056   0.028  -0.008  -0.046
  0.006   0.020  -0.024  -0.014   0.006  -0.053  -0.011   0.005
 -0.044   0.018   0.090   0.044   0.009  -0.030   0.040   0.006
  0.041  -0.014  -0.068  -0.013  -0.024   0.009  -0.012  -0.021
 -0.027   0.005   0.017   0.011  -0.010  -0.022   0.011  -0.011
 -0.069   0.023   0.112   0.009   0.048  -0.023   0.006   0.042
  0.028  -0.010  -0.049   0.013  -0.005   0.043   0.014  -0.003
  0.105   0.050  -0.034  -0.053  -0.011   0.035  -0.047  -0.012
 -0.082  -0.037   0.025   0.030   0.033  -0.011   0.027   0.031
  0.027   0.005  -0.002  -0.014   0.028   0.026  -0.013   0.025
  0.137   0.061  -0.041  -0.011  -0.060   0.041  -0.012  -0.055
 -0.059  -0.027   0.018  -0.023   0.005  -0.052  -0.021   0.005
  0.003   0.002   0.003   0.019   0.011  -0.034   0.013   0.008
  0.000  -0.002  -0.014  -0.027  -0.030   0.029  -0.019  -0.022
 -0.001   0.000   0.004   0.005   0.016   0.001   0.004   0.011
 -0.001  -0.001  -0.005  -0.015  -0.008   0.024  -0.010  -0.004
  0.001  -0.000  -0.007   0.001  -0.026   0.004   0.001  -0.018
  0.001   0.001   0.006  -0.003   0.016  -0.026  -0.002   0.011
  0.000   0.000   0.000   0.018   0.000   0.009   0.013   0.000
 -0.009   0.003   0.001  -0.036  -0.034   0.068  -0.039  -0.032
  0.003  -0.010  -0.003   0.046   0.063  -0.069   0.052   0.066
  0.001   0.003   0.001  -0.018  -0.019   0.007  -0.016  -0.025
  0.004  -0.004  -0.000   0.027   0.014  -0.045   0.030   0.015
 -0.002  -0.005  -0.001   0.007   0.030  -0.025   0.004   0.040
 -0.003   0.004   0.001  -0.015  -0.031   0.042  -0.008  -0.033
 -0.000   0.000  -0.000  -0.017  -0.002  -0.006  -0.026  -0.001
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.002   0.005   0.001   0.001  -0.002  -0.001  -0.001   0.002  -0.000  -0.001   0.000   0.001  -0.001   0.000   0.001
  0.002   1.195  -0.000   0.019   0.098   0.023  -0.021  -0.105  -0.023   0.002   0.004  -0.001   0.204  -0.151   0.012   0.247
  0.005  -0.000   0.000  -0.002  -0.002   0.003   0.002   0.002  -0.003  -0.000  -0.000   0.000  -0.001   0.000  -0.000  -0.001
  0.001   0.019  -0.002   2.398   0.334  -0.457  -0.439  -0.358   0.490   0.014   0.009  -0.013  -0.059   0.052  -0.034  -0.006
  0.001   0.098  -0.002   0.334   2.548  -0.528  -0.358  -0.599   0.565   0.009   0.018  -0.015   0.006   0.029   0.041  -0.041
 -0.002   0.023   0.003  -0.457  -0.528   2.860   0.490   0.565  -0.934  -0.013  -0.015   0.026   0.083  -0.008   0.054   0.079
 -0.001  -0.021   0.002  -0.439  -0.358   0.490   0.487   0.383  -0.525  -0.013  -0.010   0.014   0.064  -0.056   0.037   0.006
 -0.001  -0.105   0.002  -0.358  -0.599   0.565   0.383   0.658  -0.604  -0.010  -0.017   0.016  -0.006  -0.032  -0.045   0.045
  0.002  -0.023  -0.003   0.490   0.565  -0.934  -0.525  -0.604   1.018   0.014   0.016  -0.026  -0.091   0.009  -0.058  -0.086
 -0.000   0.002  -0.000   0.014   0.009  -0.013  -0.013  -0.010   0.014   0.000   0.000  -0.000  -0.002   0.001  -0.001  -0.001
 -0.001   0.004  -0.000   0.009   0.018  -0.015  -0.010  -0.017   0.016   0.000   0.000  -0.000  -0.000   0.001   0.000  -0.001
  0.000  -0.001   0.000  -0.013  -0.015   0.026   0.014   0.016  -0.026  -0.000  -0.000   0.001   0.003  -0.001   0.001   0.002
  0.001   0.204  -0.001  -0.059   0.006   0.083   0.064  -0.006  -0.091  -0.002  -0.000   0.003   1.946   0.032  -0.002  -0.054
 -0.001  -0.151   0.000   0.052   0.029  -0.008  -0.056  -0.032   0.009   0.001   0.001  -0.001   0.032   1.978   0.002   0.036
  0.000   0.012  -0.000  -0.034   0.041   0.054   0.037  -0.045  -0.058  -0.001   0.000   0.001  -0.002   0.002   2.000  -0.005
  0.001   0.247  -0.001  -0.006  -0.041   0.079   0.006   0.045  -0.086  -0.001  -0.001   0.002  -0.054   0.036  -0.005   1.937
 -0.000  -0.104   0.000   0.009   0.007  -0.053  -0.010  -0.008   0.058   0.001   0.000  -0.001   0.025  -0.014  -0.000   0.033
  0.001  -0.028  -0.000   0.032   0.026  -0.048  -0.036  -0.029   0.052   0.001   0.001  -0.001  -0.004  -0.003  -0.003   0.006
 -0.001   0.023   0.000  -0.024  -0.025   0.027   0.026   0.028  -0.029  -0.001  -0.001   0.001  -0.003  -0.010  -0.001  -0.004
  0.000  -0.009  -0.000   0.009  -0.005  -0.015  -0.010   0.005   0.016   0.000  -0.000  -0.000  -0.003  -0.001  -0.016   0.002
  0.001  -0.037  -0.000   0.027   0.042  -0.054  -0.030  -0.046   0.059   0.001   0.001  -0.001   0.006  -0.004   0.002  -0.006
 -0.000   0.014   0.000  -0.010  -0.015   0.031   0.011   0.016  -0.035  -0.000  -0.000   0.001  -0.003   0.003   0.001  -0.003
  0.000  -0.004  -0.000   0.005   0.004  -0.007  -0.005  -0.004   0.007   0.000   0.000  -0.000   0.002  -0.000  -0.000   0.001
 -0.000   0.003   0.000  -0.004  -0.004   0.004   0.004   0.004  -0.004  -0.000  -0.000   0.000  -0.000   0.002  -0.000  -0.000
  0.000  -0.001  -0.000   0.001  -0.001  -0.002  -0.001   0.001   0.002   0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.000
  0.000  -0.005  -0.000   0.004   0.006  -0.008  -0.004  -0.006   0.008   0.000   0.000  -0.000   0.001  -0.001   0.000   0.002
 -0.000   0.002   0.000  -0.001  -0.002   0.005   0.001   0.002  -0.005  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.001
 -0.001   0.007   0.000  -0.018  -0.015   0.031   0.016   0.015  -0.027  -0.000  -0.000   0.001  -0.004   0.002   0.003  -0.003
  0.001  -0.011  -0.000   0.026   0.028  -0.034  -0.021  -0.025   0.031   0.001   0.001  -0.001   0.004  -0.002   0.000   0.002
 -0.000   0.001   0.000  -0.001  -0.011   0.001   0.001   0.008  -0.002  -0.000  -0.000   0.000  -0.001   0.002  -0.001   0.001
  0.001  -0.007  -0.000   0.016   0.017  -0.027  -0.015  -0.016   0.024   0.000   0.000  -0.001   0.001  -0.002   0.002   0.003
  0.000  -0.002  -0.000   0.001   0.018  -0.002  -0.002  -0.013   0.003   0.000   0.000  -0.000   0.002   0.001   0.001   0.001
 -0.001   0.005   0.000  -0.004  -0.016   0.024   0.007   0.014  -0.020  -0.000  -0.000   0.001  -0.003  -0.000  -0.000  -0.002
 -0.000  -0.000   0.000  -0.009  -0.001  -0.004   0.005   0.001   0.002  -0.000  -0.000  -0.000  -0.000  -0.002   0.000  -0.001
 -0.000   0.000   0.000  -0.002  -0.001   0.003   0.001   0.001  -0.002  -0.000  -0.000   0.000  -0.001   0.000   0.000  -0.000
  0.000  -0.001  -0.000   0.003   0.003  -0.003  -0.001  -0.001   0.002   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000   0.000   0.000  -0.002  -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   0.002   0.002  -0.003  -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   0.003   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  -0.002   0.003   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  -0.002  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000
 total augmentation occupancy for first ion, spin component:           2
 -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   0.493  -0.001   0.272   0.368  -0.402  -0.296  -0.401   0.438   0.008   0.011  -0.012  -0.128   0.081  -0.012  -0.140
 -0.000  -0.001   0.000  -0.000  -0.001   0.001   0.001   0.001  -0.001  -0.000  -0.000   0.000   0.001  -0.001   0.000   0.001
  0.001   0.272  -0.000   0.145   0.168  -0.190  -0.156  -0.185   0.210   0.005   0.005  -0.006  -0.097   0.077  -0.025  -0.044
  0.001   0.368  -0.001   0.168   0.247  -0.251  -0.185  -0.268   0.276   0.005   0.008  -0.008  -0.055   0.068   0.048  -0.110
 -0.001  -0.402   0.001  -0.190  -0.251   0.303   0.210   0.276  -0.332  -0.006  -0.008   0.009   0.104  -0.041   0.037   0.125
 -0.001  -0.296   0.001  -0.156  -0.185   0.210   0.168   0.203  -0.232  -0.005  -0.006   0.007   0.106  -0.084   0.028   0.048
 -0.001  -0.401   0.001  -0.185  -0.268   0.276   0.203   0.291  -0.305  -0.006  -0.008   0.009   0.060  -0.074  -0.052   0.119
  0.001   0.438  -0.001   0.210   0.276  -0.332  -0.232  -0.305   0.364   0.007   0.009  -0.011  -0.113   0.044  -0.041  -0.136
  0.000   0.008  -0.000   0.005   0.005  -0.006  -0.005  -0.006   0.007   0.000   0.000  -0.000  -0.004   0.003  -0.001  -0.002
  0.000   0.011  -0.000   0.005   0.008  -0.008  -0.006  -0.008   0.009   0.000   0.000  -0.000  -0.002   0.003   0.002  -0.004
 -0.000  -0.012   0.000  -0.006  -0.008   0.009   0.007   0.009  -0.011  -0.000  -0.000   0.000   0.004  -0.001   0.001   0.005
 -0.000  -0.128   0.001  -0.097  -0.055   0.104   0.106   0.060  -0.113  -0.004  -0.002   0.004   0.024  -0.018  -0.002   0.034
  0.000   0.081  -0.001   0.077   0.068  -0.041  -0.084  -0.074   0.044   0.003   0.003  -0.001  -0.018   0.007  -0.002  -0.023
 -0.000  -0.012   0.000  -0.025   0.048   0.037   0.028  -0.052  -0.041  -0.001   0.002   0.001  -0.002  -0.002  -0.008   0.003
 -0.000  -0.140   0.001  -0.044  -0.110   0.125   0.048   0.119  -0.136  -0.002  -0.004   0.005   0.034  -0.023   0.003   0.031
  0.000   0.074  -0.001  -0.009   0.035  -0.091   0.010  -0.038   0.099  -0.000   0.001  -0.003  -0.017   0.014  -0.000  -0.016
 -0.000   0.008  -0.000   0.004   0.005  -0.006  -0.004  -0.005   0.006   0.000   0.000  -0.000   0.002   0.000   0.003  -0.004
  0.000  -0.004   0.000  -0.002  -0.003   0.003   0.002   0.002  -0.003  -0.000  -0.000   0.000   0.000   0.003   0.001   0.001
 -0.000   0.002  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.003   0.001   0.007  -0.002
 -0.000   0.007  -0.000   0.003   0.005  -0.006  -0.003  -0.005   0.005   0.000   0.000  -0.000  -0.004   0.002  -0.002   0.002
  0.000  -0.006   0.000  -0.002  -0.003   0.004   0.003   0.004  -0.004  -0.000  -0.000   0.000   0.003  -0.004  -0.001  -0.000
  0.000   0.001  -0.000   0.000   0.000  -0.000  -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   0.001   0.000  -0.000   0.001
  0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   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   0.001   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   0.001
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  0.001   0.006  -0.000   0.003   0.004  -0.004  -0.004  -0.005   0.006   0.000   0.000  -0.000  -0.003   0.004  -0.006  -0.006
  0.000   0.001   0.000   0.001  -0.001  -0.001  -0.000  -0.002   0.001   0.000   0.000  -0.000   0.001   0.001   0.006  -0.006
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 -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  -0.000


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


    FORLOC:  cpu time      0.0057: real time      0.0057
    FORNL :  cpu time      0.2891: real time      0.2900
    STRESS:  cpu time      2.8254: real time      2.8326
    FORCOR:  cpu time      0.4440: real time      0.4454
    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   999.87185   999.87185   999.87185
  Ewald    2347.30095   -30.26612 -5574.58371  -146.27810   526.61659 -1719.42297
  Hartree 25107.58183 23075.52700 18195.36402  -198.94215   499.86767 -1660.58986
  E(xc)   -4579.40301 -4579.38392 -4578.28167    -0.60180     0.35830    -0.31082
  Local  -42842.64500-38439.61459-28016.90729   346.76124 -1027.31774  3376.38393
  n-local   444.46938   431.19478   421.73616     9.12869    -5.55027     3.31441
  augment  3755.17920  3756.33865  3758.50445    -0.60534    -0.23758     0.85956
  Kinetic 14768.01226 14786.79221 14794.04175    -9.70980     6.12907    -0.37901
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.36748     0.45986    -0.25443    -0.24724    -0.13395    -0.14476
  in kB       0.25718     0.32183    -0.17806    -0.17303    -0.09374    -0.10131
  external pressure =        0.13 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2289.33
      direct lattice vectors                 reciprocal lattice vectors
    13.686882768  0.221621184  0.050505266     0.072397938  0.041045808  0.000025473
    -6.651215950 11.731691928 -0.096498217    -0.001369933  0.084467462  0.000600731
     0.051523373 -0.099646773 14.128609278    -0.000268156  0.000430186  0.070782387

  length of vectors
    13.688770092 13.486310875 14.129054614     0.083223918  0.084480707  0.070784202


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.298E+03 0.219E+03 0.324E+02   0.299E+03 -.220E+03 -.373E+02   -.369E+00 0.127E+01 0.476E+01
   -.187E+02 0.387E+03 0.307E+03   0.117E+02 -.387E+03 -.305E+03   0.700E+01 -.591E+00 -.146E+01
   -.647E+02 -.233E+03 -.188E+03   0.639E+02 0.245E+03 0.190E+03   0.794E+00 -.118E+02 -.201E+01
   -.311E+03 -.155E+03 0.248E+03   0.313E+03 0.159E+03 -.247E+03   -.160E+01 -.391E+01 -.112E+01
   0.174E+03 0.211E+03 -.176E+03   -.171E+03 -.212E+03 0.172E+03   -.331E+01 0.156E+01 0.341E+01
   0.928E+02 -.587E+03 -.307E+03   -.949E+02 0.591E+03 0.309E+03   0.216E+01 -.393E+01 -.192E+01
   -.250E+03 -.138E+03 0.211E+03   0.252E+03 0.139E+03 -.213E+03   -.224E+01 -.161E+01 0.155E+01
   0.499E+01 0.331E+03 0.279E+03   -.151E+02 -.323E+03 -.271E+03   0.101E+02 -.798E+01 -.866E+01
   0.494E+02 0.313E+03 0.192E+03   -.490E+02 -.311E+03 -.190E+03   -.394E+00 -.183E+01 -.205E+01
   -.139E+03 -.228E+03 0.147E+03   0.137E+03 0.222E+03 -.148E+03   0.205E+01 0.612E+01 0.155E+01
   0.312E+02 0.278E+03 0.143E+03   -.191E+02 -.280E+03 -.144E+03   -.121E+02 0.244E+01 0.123E+01
   -.198E+03 -.427E+02 -.254E+03   0.206E+03 0.358E+02 0.252E+03   -.812E+01 0.693E+01 0.166E+01
   -.268E+01 -.282E+03 -.154E+03   -.274E+01 0.278E+03 0.155E+03   0.542E+01 0.364E+01 -.487E+00
   0.227E+03 -.542E+02 0.269E+03   -.228E+03 0.560E+02 -.261E+03   0.738E+00 -.181E+01 -.844E+01
   -.236E+03 -.135E+03 0.175E+03   0.235E+03 0.136E+03 -.181E+03   0.135E+01 -.312E+00 0.659E+01
   0.279E+02 0.251E+03 0.241E+03   -.235E+02 -.256E+03 -.243E+03   -.439E+01 0.513E+01 0.172E+01
   -.319E+03 0.265E+03 -.235E+03   0.319E+03 -.268E+03 0.241E+03   -.504E+00 0.286E+01 -.591E+01
   -.275E+03 0.882E+02 -.236E+03   0.274E+03 -.923E+02 0.228E+03   0.453E+00 0.412E+01 0.818E+01
   0.358E+03 -.234E+03 0.369E+03   -.357E+03 0.237E+03 -.359E+03   -.936E+00 -.327E+01 -.103E+02
   0.349E+03 -.121E+03 0.136E+03   -.338E+03 0.118E+03 -.144E+03   -.108E+02 0.276E+01 0.818E+01
   -.149E+03 -.491E+03 -.259E+03   0.140E+03 0.492E+03 0.261E+03   0.883E+01 -.114E+01 -.196E+01
   0.456E+03 0.190E+03 -.216E+03   -.462E+03 -.185E+03 0.223E+03   0.570E+01 -.553E+01 -.652E+01
   0.792E+02 -.274E+03 -.308E+03   -.786E+02 0.272E+03 0.295E+03   -.590E+00 0.274E+01 0.123E+02
   0.158E+03 0.144E+03 -.106E+03   -.160E+03 -.143E+03 0.112E+03   0.165E+01 -.103E+01 -.566E+01
   0.949E+02 0.506E+02 -.942E+02   -.922E+02 -.549E+02 0.911E+02   -.284E+01 0.452E+01 0.328E+01
   -.516E+02 -.116E+03 -.846E+02   0.562E+02 0.118E+03 0.811E+02   -.486E+01 -.183E+01 0.371E+01
   0.149E+03 -.116E+03 0.155E+03   -.152E+03 0.119E+03 -.152E+03   0.387E+01 -.315E+01 -.308E+01
   0.848E+02 -.815E+02 0.966E+02   -.854E+02 0.817E+02 -.103E+03   0.574E+00 -.247E+00 0.650E+01
   -.170E+03 0.795E+02 -.131E+03   0.170E+03 -.788E+02 0.137E+03   -.598E+00 -.750E+00 -.631E+01
   -.738E+02 0.136E+03 -.108E+03   0.698E+02 -.135E+03 0.103E+03   0.422E+01 -.141E+01 0.569E+01
   -.662E+02 0.816E+02 -.118E+03   0.653E+02 -.822E+02 0.117E+03   0.854E+00 0.634E+00 0.133E+01
   0.535E+01 0.174E+03 0.111E+03   -.473E+01 -.175E+03 -.105E+03   -.648E+00 0.643E+00 -.535E+01
   -.140E+03 -.110E+03 0.130E+03   0.137E+03 0.115E+03 -.128E+03   0.279E+01 -.484E+01 -.165E+01
   -.126E+03 -.410E+02 0.818E+02   0.127E+03 0.387E+02 -.815E+02   -.109E+01 0.252E+01 -.345E+00
   0.142E+03 0.131E+02 -.103E+03   -.136E+03 -.183E+02 0.101E+03   -.597E+01 0.546E+01 0.191E+01
   0.511E+02 -.852E+02 0.911E+02   -.491E+02 0.850E+02 -.973E+02   -.214E+01 0.146E+00 0.651E+01
   0.811E+02 0.100E+03 -.609E+02   -.794E+02 -.956E+02 0.629E+02   -.169E+01 -.485E+01 -.220E+01
   -.145E+03 0.227E+03 -.145E+03   0.184E+03 -.226E+03 0.146E+03   -.391E+02 -.153E+01 -.181E+01
   0.796E+02 0.282E+02 -.371E+03   -.726E+02 -.377E+02 0.380E+03   -.700E+01 0.949E+01 -.927E+01
   0.744E+02 0.289E+02 -.348E+03   -.552E+02 -.176E+02 0.370E+03   -.193E+02 -.113E+02 -.221E+02
   -.492E+01 -.195E+03 0.409E+03   0.201E+02 0.199E+03 -.433E+03   -.153E+02 -.420E+01 0.244E+02
   0.121E+03 0.886E+02 0.358E+03   -.125E+03 -.726E+02 -.383E+03   0.367E+01 -.160E+02 0.249E+02
   0.390E+02 -.132E+03 -.298E+03   -.155E+02 0.144E+03 0.320E+03   -.236E+02 -.118E+02 -.214E+02
   -.971E+02 -.119E+03 0.274E+03   0.119E+03 0.101E+03 -.291E+03   -.221E+02 0.186E+02 0.165E+02
   0.805E+02 -.155E+03 -.180E+03   -.510E+02 0.173E+03 0.184E+03   -.296E+02 -.178E+02 -.337E+01
   0.266E+03 -.241E+03 0.186E+03   -.286E+03 0.258E+03 -.189E+03   0.204E+02 -.175E+02 0.317E+01
   0.196E+03 -.185E+03 0.128E+03   -.210E+03 0.207E+03 -.127E+03   0.146E+02 -.218E+02 -.100E+01
   -.207E+03 -.491E+02 -.283E+03   0.213E+03 0.365E+02 0.306E+03   -.588E+01 0.127E+02 -.225E+02
   -.662E+02 -.120E+03 0.303E+03   0.875E+02 0.105E+03 -.325E+03   -.214E+02 0.144E+02 0.217E+02
   -.660E+02 0.413E+02 -.368E+03   0.465E+02 -.238E+02 0.387E+03   0.196E+02 -.175E+02 -.191E+02
   -.607E+02 0.133E+02 0.341E+03   0.363E+02 -.233E+02 -.359E+03   0.246E+02 0.100E+02 0.175E+02
   0.128E+03 0.155E+03 -.381E+03   -.147E+03 -.144E+03 0.411E+03   0.192E+02 -.113E+02 -.294E+02
   -.911E+02 0.627E+02 0.147E+03   0.705E+02 -.675E+02 -.152E+03   0.207E+02 0.481E+01 0.475E+01
   0.953E+02 0.116E+03 -.337E+03   -.112E+03 -.102E+03 0.360E+03   0.171E+02 -.142E+02 -.233E+02
   0.118E+03 0.163E+03 0.439E+03   -.122E+03 -.172E+03 -.463E+03   0.460E+01 0.918E+01 0.248E+02
   -.149E+03 -.662E+02 -.242E+03   0.146E+03 0.644E+02 0.264E+03   0.263E+01 0.174E+01 -.221E+02
   -.309E+02 -.229E+03 -.165E+03   0.254E+02 0.233E+03 0.177E+03   0.550E+01 -.385E+01 -.127E+02
   0.361E+03 0.121E+03 0.148E+03   -.384E+03 -.150E+03 -.150E+03   0.239E+02 0.288E+02 0.256E+01
   -.730E+02 0.495E+03 0.700E+02   0.913E+02 -.521E+03 -.661E+02   -.183E+02 0.267E+02 -.387E+01
   -.365E+03 -.263E+03 0.615E+02   0.373E+03 0.290E+03 -.537E+02   -.789E+01 -.275E+02 -.783E+01
   0.358E+03 -.117E+02 0.102E+03   -.384E+03 -.103E+02 -.987E+02   0.262E+02 0.221E+02 -.353E+01
   -.197E+03 0.337E+03 0.335E+02   0.231E+03 -.352E+03 -.272E+02   -.339E+02 0.153E+02 -.626E+01
   0.375E+03 -.129E+03 -.977E+02   -.399E+03 0.118E+03 0.123E+03   0.239E+02 0.113E+02 -.250E+02
   -.760E+02 0.389E+03 -.768E+02   0.988E+02 -.408E+03 0.936E+02   -.228E+02 0.195E+02 -.168E+02
   0.126E+03 -.391E+03 0.707E+02   -.151E+03 0.404E+03 -.914E+02   0.247E+02 -.129E+02 0.207E+02
   -.399E+03 0.118E+03 -.454E+01   0.425E+03 -.107E+03 -.997E+01   -.259E+02 -.116E+02 0.146E+02
   0.202E+03 -.341E+03 -.711E+02   -.238E+03 0.354E+03 0.682E+02   0.358E+02 -.133E+02 0.294E+01
   0.641E+02 -.391E+03 0.269E+02   -.912E+02 0.408E+03 -.419E+02   0.271E+02 -.176E+02 0.150E+02
   -.330E+03 -.298E+03 -.246E+03   0.344E+03 0.316E+03 0.263E+03   -.146E+02 -.179E+02 -.163E+02
   -.391E+03 0.140E+02 -.174E+02   0.420E+03 0.357E+01 0.601E+01   -.285E+02 -.176E+02 0.114E+02
   0.302E+03 0.313E+03 -.249E+02   -.310E+03 -.343E+03 0.151E+02   0.764E+01 0.297E+02 0.983E+01
   0.154E+03 0.188E+03 0.131E+03   -.156E+03 -.191E+03 -.140E+03   0.196E+01 0.361E+01 0.942E+01
   0.521E+02 0.203E+03 0.142E+03   -.742E+02 -.195E+03 -.138E+03   0.222E+02 -.779E+01 -.379E+01
   -.105E+03 -.255E+03 -.247E+03   0.115E+03 0.264E+03 0.255E+03   -.987E+01 -.949E+01 -.807E+01
   -.892E+02 -.442E+03 -.419E+03   0.939E+02 0.456E+03 0.437E+03   -.468E+01 -.140E+02 -.184E+02
   0.296E+03 0.246E+03 -.339E+03   -.323E+03 -.231E+03 0.359E+03   0.274E+02 -.158E+02 -.201E+02
   -.140E+03 0.239E+03 0.393E+03   0.128E+03 -.247E+03 -.421E+03   0.122E+02 0.743E+01 0.281E+02
   -.110E+03 -.253E+03 0.436E+03   0.117E+03 0.251E+03 -.465E+03   -.690E+01 0.245E+01 0.295E+02
   0.432E+02 0.236E+03 -.383E+03   -.505E+02 -.237E+03 0.414E+03   0.738E+01 0.104E+01 -.308E+02
   0.746E+02 0.410E+03 0.261E+03   -.764E+02 -.430E+03 -.271E+03   0.184E+01 0.201E+02 0.101E+02
   0.169E+03 0.101E+03 -.290E+03   -.184E+03 -.110E+03 0.321E+03   0.150E+02 0.957E+01 -.320E+02
   -.124E+03 -.133E+03 0.351E+03   0.140E+03 0.112E+03 -.375E+03   -.159E+02 0.209E+02 0.248E+02
   -.343E+03 -.873E+02 0.435E+03   0.361E+03 0.884E+02 -.459E+03   -.184E+02 -.108E+01 0.237E+02
   0.231E+02 -.169E+03 -.378E+03   0.191E+01 0.175E+03 0.406E+03   -.251E+02 -.571E+01 -.282E+02
   0.934E+02 0.305E+03 0.430E+03   -.101E+03 -.320E+03 -.453E+03   0.731E+01 0.146E+02 0.226E+02
   0.211E+03 -.820E+02 0.398E+03   -.200E+03 0.104E+03 -.418E+03   -.106E+02 -.218E+02 0.193E+02
   -.241E+03 0.743E+02 -.391E+03   0.232E+03 -.947E+02 0.412E+03   0.905E+01 0.204E+02 -.208E+02
   0.239E+03 -.641E+02 0.282E+03   -.237E+03 0.906E+02 -.297E+03   -.190E+01 -.265E+02 0.155E+02
   0.641E+02 0.389E+02 0.315E+03   -.458E+02 -.189E+02 -.329E+03   -.184E+02 -.200E+02 0.139E+02
   -.788E+02 -.482E+02 -.351E+03   0.629E+02 0.299E+02 0.371E+03   0.160E+02 0.183E+02 -.198E+02
   -.219E+03 0.977E+02 -.289E+03   0.218E+03 -.124E+03 0.304E+03   0.727E+00 0.265E+02 -.149E+02
   0.339E+03 -.349E+03 0.127E+03   -.360E+03 0.366E+03 -.135E+03   0.211E+02 -.167E+02 0.789E+01
   0.268E+03 -.493E+03 0.107E+03   -.277E+03 0.510E+03 -.112E+03   0.911E+01 -.176E+02 0.520E+01
   0.136E+03 0.347E+03 -.156E+03   -.135E+03 -.356E+03 0.150E+03   -.111E+01 0.864E+01 0.565E+01
   -.397E+03 0.174E+02 -.179E+03   0.412E+03 -.183E+02 0.174E+03   -.159E+02 0.843E+00 0.486E+01
   0.118E+03 0.153E+03 -.719E+02   -.122E+03 -.149E+03 0.451E+02   0.426E+01 -.361E+01 0.268E+02
   0.297E+03 0.231E+03 -.103E+03   -.320E+03 -.245E+03 0.805E+02   0.226E+02 0.140E+02 0.222E+02
   -.300E+03 -.483E+02 -.702E+02   0.317E+03 0.549E+02 0.457E+02   -.171E+02 -.671E+01 0.245E+02
   -.320E+03 -.295E+02 -.386E+02   0.335E+03 0.425E+02 0.959E+01   -.150E+02 -.131E+02 0.290E+02
   0.127E+03 -.254E+03 -.515E+02   -.133E+03 0.266E+03 0.243E+02   0.690E+01 -.115E+02 0.273E+02
   0.436E+03 0.164E+02 0.850E+02   -.452E+03 -.244E+02 -.586E+02   0.164E+02 0.801E+01 -.265E+02
   -.181E+03 0.366E+03 0.461E+02   0.189E+03 -.381E+03 -.185E+02   -.748E+01 0.150E+02 -.277E+02
   0.245E+03 0.171E+02 0.191E+03   -.255E+03 -.208E+02 -.188E+03   0.920E+01 0.371E+01 -.285E+01
   0.286E+03 0.312E+02 0.373E+01   -.315E+03 -.424E+02 -.797E+01   0.283E+02 0.113E+02 0.426E+01
   -.310E+03 0.353E+03 -.110E+03   0.327E+03 -.370E+03 0.118E+03   -.168E+02 0.177E+02 -.791E+01
   -.175E+03 0.453E+03 -.563E+02   0.182E+03 -.476E+03 0.618E+02   -.703E+01 0.234E+02 -.554E+01
   -.271E+03 -.319E+03 0.100E+03   0.284E+03 0.325E+03 -.761E+02   -.134E+02 -.588E+01 -.243E+02
   -.273E+03 -.259E+03 0.875E+02   0.294E+03 0.273E+03 -.671E+02   -.205E+02 -.139E+02 -.204E+02
   0.418E+02 -.271E+02 -.105E+03   -.504E+02 0.169E+02 0.108E+03   0.863E+01 0.102E+02 -.318E+01
 -----------------------------------------------------------------------------------------------
   -.132E+01 -.528E+01 0.875E+01   -.177E-11 0.636E-12 -.881E-12   0.143E+01 0.529E+01 -.904E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.07752      7.97244      9.85466        -0.079433      0.042478     -0.143330
     -1.35627      5.19708      7.71724        -0.014239      0.001950     -0.003843
     12.11209      2.91028      1.48366         0.007615      0.005958     -0.049695
      3.12513      7.82757      7.89734        -0.001615     -0.001400      0.067736
      3.98109      3.97755      6.25582        -0.013972     -0.022712     -0.192052
     -1.30110     10.48474     10.91313         0.052543     -0.068770      0.011313
      8.42143      6.72354      3.12656         0.039943     -0.000764     -0.021378
      8.34413      1.53454      3.12001         0.016715     -0.045768      0.005366
      8.56212      9.13098     12.81371        -0.051495      0.043824      0.026734
     -3.79628     11.52531     12.71595         0.012560      0.024631     -0.031625
      5.50401      8.91653     12.65961         0.013087      0.057145      0.025566
      8.49707      9.32102      1.71487        -0.006887      0.002083     -0.026524
      1.62370      2.83874      1.56909        -0.002919      0.027259      0.018173
     -1.43579      2.63066     12.59152        -0.019210      0.008563      0.008271
      9.84123      4.20226      3.23982         0.003120     -0.034972     -0.015594
      5.36650      1.39590      3.00420        -0.002980      0.011563     -0.017932
      1.60825      5.14384     10.95713        -0.017752     -0.041843     -0.011221
      8.60141      1.29862      6.15740        -0.001703      0.050697      0.010426
     -1.34552     10.55831      7.77527         0.009696     -0.026348      0.025311
      5.45985      6.80439      3.18065        -0.009757     -0.060686     -0.028112
      1.76433     10.61847     10.94166         0.017021     -0.012215      0.023447
     -2.79592      7.83514     10.79370        -0.012777     -0.003385      0.042851
      8.49150      6.53678      6.32853         0.015450      0.005122      0.000787
     -1.48062      5.06152     10.86866        -0.006942      0.029248     -0.011044
      5.50723      1.42976      6.25323        -0.026743     -0.010856     -0.011063
      5.47972      6.64843      6.42379        -0.078938     -0.040133     -0.004524
     -2.87963      7.80299      7.60260         0.031923      0.022952      0.017453
      3.83080      4.12417      3.09243        -0.038060     -0.007910      0.019497
      3.19196      7.82167     11.04231        -0.005666     -0.018556      0.027661
     10.10106      4.06535      6.39114         0.044939     -0.009647      0.009778
      2.94755      0.11766      1.83221        -0.028306      0.062404      0.010082
      1.66638      5.16755      7.74828         0.016813     -0.083374      0.040683
      1.81105     10.50473      7.74513        -0.029786     -0.028366      0.038268
      1.81144      2.64322     12.62458        -0.011366      0.007481      0.006837
      5.26218      9.33097      1.57537        -0.012837      0.025208      0.009667
      4.19119     11.74923     12.39160        -0.045878     -0.083989      0.020566
     10.72576      0.30117      1.39020         0.060319      0.008677     -0.053657
     11.97047      1.15780      1.43340         0.018661     -0.008505      0.030562
     -1.33080      8.80210     10.85854        -0.001700     -0.038611     -0.069752
     -0.06371      5.31915     11.36628        -0.016613      0.009160     -0.013231
     -1.86743      6.63046      7.18583        -0.032675      0.010936      0.017736
      2.22128      6.55679      7.34592         0.050887      0.026884      0.055744
      6.93974      1.65990      6.71598        -0.007148     -0.010349      0.011478
      5.01759     10.52513     12.11579        -0.007549     -0.020740     -0.030209
      6.69995      9.72758      1.67807         0.007297      0.011437      0.000542
     -5.18958     10.52912     12.67165        -0.010997      0.044335      0.011649
      8.49783      3.10890      3.22780        -0.019582     -0.076436      0.002663
      4.89039      5.22642      6.76911         0.017896      0.085128     -0.012309
      4.72374      3.01252      2.58989         0.017697     -0.058396      0.009876
      2.36777      9.02724     11.42497         0.046342      0.015778      0.004912
      0.36184     10.30861      7.36966         0.047800      0.022024      0.010014
      9.18485      5.08152      7.08100        -0.009474     -0.004567      0.016485
      0.28659      2.55086     12.50955         0.028625     -0.005446      0.015574
      2.14390      1.35167      2.27403         0.052208     -0.036232     -0.016121
      6.94860      6.53361      2.45242         0.042353      0.005431     -0.010510
     11.19691      3.32258      2.68152        -0.015827      0.006861      0.039587
     -2.40807     10.97046     11.91359        -0.012149     -0.005227     -0.018276
     -1.98099      3.70762     11.31187        -0.016073     -0.020646      0.003443
     -2.16852      3.96475      7.06352         0.016324     -0.034133      0.020958
      4.58446      7.64827      7.20578        -0.004191     -0.030766     -0.005282
      4.87744      0.17620      6.81352         0.029174     -0.014218      0.040586
      4.56690      7.82803     11.64451        -0.041701      0.046514      0.013652
      4.77980      8.33810      2.61475        -0.029111      0.020556      0.013948
      4.27475      0.12610      2.60596         0.004251      0.006065      0.014710
     -4.12984      7.62135      6.76660        -0.017332      0.023043     -0.021327
      2.29738      3.78290     11.71316         0.031936     -0.005628      0.016227
      2.40973      4.04332      2.59774        -0.007436     -0.015369     -0.011780
      2.88493     11.77566     11.63861        -0.019779     -0.020318     -0.001015
      8.83385      8.26736      3.01341        -0.040636     -0.014789      0.008651
      2.47065     11.63904      7.00086         0.011875      0.014099     -0.010362
      2.49153      4.13331      6.94637        -0.049551      0.042687      0.013484
     -4.12342      8.34897     11.64199         0.030892     -0.026990     -0.026731
      9.51647      0.87139      2.05672        -0.031942      0.042185     -0.003032
     -0.04894      2.98156      1.67072        -0.004965      0.006496      0.006053
      0.17701     10.90358     11.38911         0.012270      0.020362     -0.015774
     -2.40417      6.16998     11.25510         0.003017     -0.018285     -0.005021
      0.22565      5.04643      7.22400         0.020285      0.001120      0.006063
      2.55212      9.18532      7.27423         0.010580     -0.001598      0.009102
      4.63911      2.63585      6.83922         0.057051     -0.066142      0.006160
      7.10292      8.51826     12.49223         0.001335     -0.026546     -0.006014
      4.37403     10.65205      1.94922         0.017032     -0.013209      0.026071
      2.45059      1.37194     12.13543         0.014763      0.012972     -0.027947
      9.51257      5.71274      2.52861         0.011562      0.013028     -0.022800
      6.85226      6.74193      7.01814         0.034463      0.007030      0.061106
      6.95600      1.10195      2.47012        -0.014789     -0.002179     -0.032760
     -2.18818      9.10013      7.24715         0.002960      0.041350      0.008071
      2.48703      6.54402     11.42215        -0.021673     -0.025741     -0.052514
      4.36504      5.50003      2.81360         0.033819      0.119845     -0.000065
     11.62629      1.26551     12.25232         0.027414      0.044220     -0.018357
     -4.49879     10.63126      2.12255         0.003675     -0.047137      0.011526
      9.62546      2.64548      6.64168        -0.004452     -0.009192      0.021483
     11.58457      3.36015      0.04281        -0.008236      0.013473      0.007059
     -1.56712     10.97755      9.39292        -0.016160     -0.030623      0.007782
     -1.38789      4.98612      9.29768         0.009204     -0.001876      0.015771
      3.41747      7.80485      9.47177        -0.025083     -0.035087     -0.062614
      5.37670      1.51795      4.76332        -0.004208      0.020011      0.034554
      4.80405      8.94452      0.18111         0.017558      0.000940      0.008253
      3.26381      0.21519      0.35198        -0.013588     -0.001862     -0.026781
     10.34922      4.40318      4.95937        -0.001862      0.015621     -0.020467
      5.32326      6.92195      4.96297        -0.023312     -0.021605     -0.004223
     -3.18319      7.62818      9.06533         0.026020      0.013310     -0.007011
      1.79824      4.87002      9.20534        -0.018861      0.078243     -0.053430
      3.75419      3.98613      4.68185         0.031889      0.005158      0.145150
      3.71973     11.65499     13.93645        -0.028377      0.014035      0.008424
     -4.71834      8.57198      0.11665         0.005031     -0.002951      0.011558
      8.64666      0.82034      4.52699         0.020529      0.032444      0.011290
      2.07982     10.64658      9.22180        -0.024318      0.012024     -0.029962
      2.22326      2.98361     14.05693        -0.016541      0.012238     -0.014402
      8.20335      6.33390      4.69843        -0.019268     -0.001195      0.027237
 -----------------------------------------------------------------------------------
    total drift:                                0.110582      0.006604     -0.291416


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1004.02052601 eV

  energy  without entropy=    -1004.02052601  energy(sigma->0) =    -1004.02052601
 


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


    POTLOK:  cpu time      2.3229: real time      2.3284


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


 stress matrix after NEB project (eV)
      0.36748     -0.24694     -0.14476
     -0.24724      0.45986     -0.13418
     -0.14425     -0.13395     -0.25443
  FORCES: max atom, RMS     0.193894    0.056298
  FORCE total and by dimension    0.587770    0.192052
  Stress total and by dimension    0.781708    0.459862


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


    WAVPRE:  cpu time      9.9928: real time     10.0749
    FEWALD:  cpu time      0.0019: real time      0.0020
    GENKIN:  cpu time      0.0020: real time      0.0020

 real space projection operators:
  total allocation   :      47022.34 KBytes
  max/ min on nodes  :       1792.17       1010.88

    ORTHCH:  cpu time      0.1603: real time      0.1607
    POTLOK:  cpu time      2.1912: real time      2.1963
    EDDIAG:  cpu time      0.5320: real time      0.5334
     LOOP+:  cpu time    112.6006: real time    112.9441


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




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


    TRIAL :  cpu time      2.6213: real time      2.6275
    CORREC:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      2.6286: real time      2.6348

 eigenvalue-minimisations  :  2890
 total energy-change (2. order) : 0.7039556E-01  (-0.9651922E+00)
 number of electron     770.9999866 magnetization       1.0000000
 augmentation part      164.1669738 magnetization       0.0615010

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.61841373
  Ewald energy   TEWEN  =     -3248.54887993
  -Hartree energ DENC   =    -66381.73947873
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.57334114
  PAW double counting   =     84701.66975870   -92136.37025775
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21725.42986931
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.95013054 eV

  energy without entropy =    -1003.95013054  energy(sigma->0) =    -1003.95013054


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




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


    TRIAL :  cpu time      3.0812: real time      3.0885
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.0828: real time      3.0904

 eigenvalue-minimisations  :  3530
 total energy-change (2. order) :-0.6394859E-01  (-0.6394856E-01)
 number of electron     770.9999866 magnetization       1.0000000
 augmentation part      164.1669738 magnetization       0.0615010

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.61841373
  Ewald energy   TEWEN  =     -3248.54887993
  -Hartree energ DENC   =    -66381.73947873
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.57334114
  PAW double counting   =     84701.66975870   -92136.37025775
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21725.49381789
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.01407913 eV

  energy without entropy =    -1004.01407913  energy(sigma->0) =    -1004.01407913


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




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


    TRIAL :  cpu time      3.2214: real time      3.2290
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.2225: real time      3.2303

 eigenvalue-minimisations  :  3860
 total energy-change (2. order) :-0.2713160E-02  (-0.2713159E-02)
 number of electron     770.9999866 magnetization       1.0000000
 augmentation part      164.1669738 magnetization       0.0615010

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.61841373
  Ewald energy   TEWEN  =     -3248.54887993
  -Hartree energ DENC   =    -66381.73947873
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.57334114
  PAW double counting   =     84701.66975870   -92136.37025775
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21725.49653105
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.01679229 eV

  energy without entropy =    -1004.01679229  energy(sigma->0) =    -1004.01679229


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




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


    TRIAL :  cpu time      3.2156: real time      3.2232
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.2167: real time      3.2247

 eigenvalue-minimisations  :  3780
 total energy-change (2. order) :-0.1833265E-03  (-0.1833264E-03)
 number of electron     770.9999866 magnetization       1.0000000
 augmentation part      164.1669738 magnetization       0.0615010

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.61841373
  Ewald energy   TEWEN  =     -3248.54887993
  -Hartree energ DENC   =    -66381.73947873
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.57334114
  PAW double counting   =     84701.66975870   -92136.37025775
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21725.49671438
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.01697561 eV

  energy without entropy =    -1004.01697561  energy(sigma->0) =    -1004.01697561


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




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


    TRIAL :  cpu time      3.3874: real time      3.3954
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1707: real time      0.1711
    --------------------------------------------
      LOOP:  cpu time      3.5589: real time      3.5679

 eigenvalue-minimisations  :  3830
 total energy-change (2. order) :-0.2176569E-04  (-0.2176541E-04)
 number of electron     770.9999859 magnetization       1.0000000
 augmentation part      164.1536464 magnetization       0.0614492

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.61841373
  Ewald energy   TEWEN  =     -3248.54887993
  -Hartree energ DENC   =    -66381.73947873
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.57334114
  PAW double counting   =     84701.66975870   -92136.37025775
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21725.49673614
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.01699738 eV

  energy without entropy =    -1004.01699738  energy(sigma->0) =    -1004.01699738


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




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


    POTLOK:  cpu time      0.5028: real time      0.5040
    SETDIJ:  cpu time      2.0108: real time      2.0155
    TRIAL :  cpu time      1.8765: real time      1.8813
    CORREC:  cpu time      3.0465: real time      3.0539
    CHARGE:  cpu time      0.1462: real time      0.1465
    --------------------------------------------
      LOOP:  cpu time      7.5836: real time      7.6025

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1512906E-01  (-0.8216834E-03)
 number of electron     770.9999859 magnetization       1.0000000
 augmentation part      164.1469047 magnetization       0.0613620

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.61841373
  Ewald energy   TEWEN  =     -3248.54887993
  -Hartree energ DENC   =    -66390.36295503
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.09072187
  PAW double counting   =     84681.96009148   -92116.04730432
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21717.98879772
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.00186831 eV

  energy without entropy =    -1004.00186831  energy(sigma->0) =    -1004.00186831


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




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


    POTLOK:  cpu time      0.4293: real time      0.4304
    SETDIJ:  cpu time      1.7429: real time      1.7470
    TRIAL :  cpu time      1.8602: real time      1.8648
    CORREC:  cpu time     12.4098: real time     12.4400
    CHARGE:  cpu time      0.1628: real time      0.1632
    --------------------------------------------
      LOOP:  cpu time     16.6063: real time     16.6466

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7852219E-03  (-0.3497740E-02)
 number of electron     770.9999859 magnetization       1.0000000
 augmentation part      164.1481656 magnetization       0.0614104

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.61841373
  Ewald energy   TEWEN  =     -3248.54887993
  -Hartree energ DENC   =    -66388.77864243
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.02224777
  PAW double counting   =     84680.91114343   -92114.34793201
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21720.15584570
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.00265354 eV

  energy without entropy =    -1004.00265354  energy(sigma->0) =    -1004.00265354


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




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


    POTLOK:  cpu time      0.4591: real time      0.4602
    SETDIJ:  cpu time      1.7402: real time      1.7444
    TRIAL :  cpu time      1.8592: real time      1.8638
    CORREC:  cpu time      3.0772: real time      3.0890
    CHARGE:  cpu time      0.1512: real time      0.1517
    --------------------------------------------
      LOOP:  cpu time      7.2880: real time      7.3103

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2182998E-02  (-0.4440024E-03)
 number of electron     770.9999859 magnetization       1.0000000
 augmentation part      164.1519253 magnetization       0.0615013

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.61841373
  Ewald energy   TEWEN  =     -3248.54887993
  -Hartree energ DENC   =    -66387.96722533
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.96628673
  PAW double counting   =     84682.71286833   -92116.35610333
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21720.70703834
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.00483653 eV

  energy without entropy =    -1004.00483653  energy(sigma->0) =    -1004.00483653


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




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


    POTLOK:  cpu time      0.5132: real time      0.5147
    SETDIJ:  cpu time      1.8079: real time      1.8128
    TRIAL :  cpu time      1.8265: real time      1.8319
    CORREC:  cpu time     12.3349: real time     12.3689
    CHARGE:  cpu time      0.1501: real time      0.1504
    --------------------------------------------
      LOOP:  cpu time     16.6336: real time     16.6798

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4612325E-03  (-0.1628209E-02)
 number of electron     770.9999859 magnetization       1.0000000
 augmentation part      164.1468750 magnetization       0.0616525

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.61841373
  Ewald energy   TEWEN  =     -3248.54887993
  -Hartree energ DENC   =    -66388.68074417
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.98978155
  PAW double counting   =     84684.05101148   -92118.14241710
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21719.56930493
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.00529777 eV

  energy without entropy =    -1004.00529777  energy(sigma->0) =    -1004.00529777


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




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


    POTLOK:  cpu time      0.4508: real time      0.4523
    SETDIJ:  cpu time      1.7713: real time      1.7759
    TRIAL :  cpu time      1.8255: real time      1.8308
    CORREC:  cpu time      3.1358: real time      3.1444
    CHARGE:  cpu time      0.1464: real time      0.1469
    --------------------------------------------
      LOOP:  cpu time      7.3309: real time      7.3516

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1915340E-02  (-0.3706221E-03)
 number of electron     770.9999859 magnetization       1.0000000
 augmentation part      164.1440861 magnetization       0.0615888

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.61841373
  Ewald energy   TEWEN  =     -3248.54887993
  -Hartree energ DENC   =    -66387.72832073
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.93023844
  PAW double counting   =     84685.79027368   -92119.79329131
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21720.55248860
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.00721311 eV

  energy without entropy =    -1004.00721311  energy(sigma->0) =    -1004.00721311


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




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


    POTLOK:  cpu time      0.4282: real time      0.4295
    SETDIJ:  cpu time      1.7705: real time      1.7754
    TRIAL :  cpu time      1.9429: real time      1.9485
    CORREC:  cpu time      3.1604: real time      3.1692
    CHARGE:  cpu time      0.1542: real time      0.1546
    --------------------------------------------
      LOOP:  cpu time      7.4573: real time      7.4784

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3635021E-03  (-0.8310485E-03)
 number of electron     770.9999859 magnetization       1.0000000
 augmentation part      164.1503180 magnetization       0.0616051

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.61841373
  Ewald energy   TEWEN  =     -3248.54887993
  -Hartree energ DENC   =    -66386.96138474
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.89800465
  PAW double counting   =     84685.26206378   -92118.96792773
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.58470797
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.00757661 eV

  energy without entropy =    -1004.00757661  energy(sigma->0) =    -1004.00757661


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




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


    POTLOK:  cpu time      0.4467: real time      0.4479
    SETDIJ:  cpu time      1.7386: real time      1.7432
    TRIAL :  cpu time      1.8258: real time      1.8313
    CORREC:  cpu time      3.0582: real time      3.0668
    CHARGE:  cpu time      0.1464: real time      0.1467
    --------------------------------------------
      LOOP:  cpu time      7.2164: real time      7.2372

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8006672E-03  (-0.1972612E-02)
 number of electron     770.9999859 magnetization       1.0000000
 augmentation part      164.1516263 magnetization       0.0618405

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.61841373
  Ewald energy   TEWEN  =     -3248.54887993
  -Hartree energ DENC   =    -66387.06805826
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.88887376
  PAW double counting   =     84687.10239971   -92121.34341026
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21720.93455764
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.00837728 eV

  energy without entropy =    -1004.00837728  energy(sigma->0) =    -1004.00837728


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




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


    POTLOK:  cpu time      0.4296: real time      0.4309
    SETDIJ:  cpu time      1.7678: real time      1.7725
    TRIAL :  cpu time      1.9386: real time      1.9440
    CORREC:  cpu time      3.1380: real time      3.1469
    CHARGE:  cpu time      0.1551: real time      0.1557
    --------------------------------------------
      LOOP:  cpu time      7.4300: real time      7.4512

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1801568E-02  (-0.3079529E-03)
 number of electron     770.9999859 magnetization       1.0000000
 augmentation part      164.1513615 magnetization       0.0619614

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.61841373
  Ewald energy   TEWEN  =     -3248.54887993
  -Hartree energ DENC   =    -66385.25343401
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.78166250
  PAW double counting   =     84689.58396371   -92123.95286911
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21722.51587734
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.01017884 eV

  energy without entropy =    -1004.01017884  energy(sigma->0) =    -1004.01017884


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




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


    POTLOK:  cpu time      0.4588: real time      0.4599
    SETDIJ:  cpu time      1.7931: real time      1.7980
    TRIAL :  cpu time      1.8244: real time      1.8297
    CORREC:  cpu time      3.0810: real time      3.0896
    CHARGE:  cpu time      0.1488: real time      0.1491
    --------------------------------------------
      LOOP:  cpu time      7.3072: real time      7.3276

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3060432E-03  (-0.5150027E-04)
 number of electron     770.9999859 magnetization       1.0000000
 augmentation part      164.1504971 magnetization       0.0620235

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.61841373
  Ewald energy   TEWEN  =     -3248.54887993
  -Hartree energ DENC   =    -66385.16233395
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.77307692
  PAW double counting   =     84690.25252095   -92124.65885748
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21722.56126674
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.01048489 eV

  energy without entropy =    -1004.01048489  energy(sigma->0) =    -1004.01048489


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




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


    POTLOK:  cpu time      0.4481: real time      0.4493
    SETDIJ:  cpu time      1.7645: real time      1.7691
    TRIAL :  cpu time      1.8683: real time      1.8738
    CORREC:  cpu time      3.2287: real time      3.2375
    CHARGE:  cpu time      0.1495: real time      0.1500
    --------------------------------------------
      LOOP:  cpu time      7.4601: real time      7.4811

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5098249E-04  (-0.4703214E-04)
 number of electron     770.9999859 magnetization       1.0000000
 augmentation part      164.1490483 magnetization       0.0620879

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.61841373
  Ewald energy   TEWEN  =     -3248.54887993
  -Hartree energ DENC   =    -66385.24565171
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.77695332
  PAW double counting   =     84690.38000117   -92124.75377195
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21722.51444210
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.01053587 eV

  energy without entropy =    -1004.01053587  energy(sigma->0) =    -1004.01053587


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




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


    POTLOK:  cpu time      0.4994: real time      0.5007
    SETDIJ:  cpu time      1.8358: real time      1.8408
    TRIAL :  cpu time      1.8270: real time      1.8324
    CORREC:  cpu time      3.0816: real time      3.0901
    CHARGE:  cpu time      0.1464: real time      0.1467
    --------------------------------------------
      LOOP:  cpu time      7.3911: real time      7.4122

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5178286E-04  (-0.5593270E-04)
 number of electron     770.9999859 magnetization       1.0000000
 augmentation part      164.1488617 magnetization       0.0620682

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.61841373
  Ewald energy   TEWEN  =     -3248.54887993
  -Hartree energ DENC   =    -66385.32905816
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.78216445
  PAW double counting   =     84690.38228303   -92124.66968174
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21722.52267064
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.01058765 eV

  energy without entropy =    -1004.01058765  energy(sigma->0) =    -1004.01058765


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




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


    POTLOK:  cpu time      0.4295: real time      0.4305
    SETDIJ:  cpu time      1.7462: real time      1.7510
    TRIAL :  cpu time      1.9016: real time      1.9070
    CORREC:  cpu time      3.1764: real time      3.1852
    CHARGE:  cpu time      0.1555: real time      0.1559
    --------------------------------------------
      LOOP:  cpu time      7.4103: real time      7.4310

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6335713E-04  (-0.8171480E-04)
 number of electron     770.9999859 magnetization       1.0000000
 augmentation part      164.1497304 magnetization       0.0620525

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.61841373
  Ewald energy   TEWEN  =     -3248.54887993
  -Hartree energ DENC   =    -66385.35444997
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.78521325
  PAW double counting   =     84690.21448566   -92124.45116812
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21722.55110723
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.01065101 eV

  energy without entropy =    -1004.01065101  energy(sigma->0) =    -1004.01065101


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




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


    POTLOK:  cpu time      0.4540: real time      0.4555
    SETDIJ:  cpu time      1.7388: real time      1.7434
    TRIAL :  cpu time      1.8299: real time      1.8351
    CORREC:  cpu time      3.0796: real time      3.0883
    CHARGE:  cpu time      0.1466: real time      0.1471
    --------------------------------------------
      LOOP:  cpu time      7.2498: real time      7.2707

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1001100E-03  (-0.3648766E-04)
 number of electron     770.9999859 magnetization       1.0000000
 augmentation part      164.1501213 magnetization       0.0620708

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.61841373
  Ewald energy   TEWEN  =     -3248.54887993
  -Hartree energ DENC   =    -66385.58832517
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.79865747
  PAW double counting   =     84690.09891729   -92124.33326599
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21722.33311013
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.01075112 eV

  energy without entropy =    -1004.01075112  energy(sigma->0) =    -1004.01075112


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




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


    POTLOK:  cpu time      0.4693: real time      0.4704
    SETDIJ:  cpu time      1.7746: real time      1.7794
    TRIAL :  cpu time      1.8513: real time      1.8567
    CORREC:  cpu time      3.2438: real time      3.2527
    CHARGE:  cpu time      0.1493: real time      0.1496
    --------------------------------------------
      LOOP:  cpu time      7.4894: real time      7.5101

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3651975E-04  (-0.4139188E-04)
 number of electron     770.9999859 magnetization       1.0000000
 augmentation part      164.1512957 magnetization       0.0621076

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.61841373
  Ewald energy   TEWEN  =     -3248.54887993
  -Hartree energ DENC   =    -66385.60324496
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.79968969
  PAW double counting   =     84690.09379560   -92124.33648937
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21722.31091401
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.01078764 eV

  energy without entropy =    -1004.01078764  energy(sigma->0) =    -1004.01078764


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




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


    POTLOK:  cpu time      0.4989: real time      0.5005
    SETDIJ:  cpu time      1.7516: real time      1.7561
    TRIAL :  cpu time      1.8268: real time      1.8322
    CORREC:  cpu time      3.0664: real time      3.0749
    CHARGE:  cpu time      0.1457: real time      0.1462
    --------------------------------------------
      LOOP:  cpu time      7.2903: real time      7.3109

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4430767E-04  (-0.7433786E-04)
 number of electron     770.9999859 magnetization       1.0000000
 augmentation part      164.1536399 magnetization       0.0621463

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.61841373
  Ewald energy   TEWEN  =     -3248.54887993
  -Hartree energ DENC   =    -66385.66632302
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.80361025
  PAW double counting   =     84690.08165853   -92124.35106782
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21722.22508530
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.01083195 eV

  energy without entropy =    -1004.01083195  energy(sigma->0) =    -1004.01083195


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




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


    POTLOK:  cpu time      0.4295: real time      0.4308
    SETDIJ:  cpu time      1.7616: real time      1.7664
    TRIAL :  cpu time      1.9040: real time      1.9092
    CORREC:  cpu time      3.1308: real time      3.1397
    CHARGE:  cpu time      0.1580: real time      0.1584
    --------------------------------------------
      LOOP:  cpu time      7.3846: real time      7.4057

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8803628E-04  (-0.3243028E-04)
 number of electron     770.9999859 magnetization       1.0000000
 augmentation part      164.1542206 magnetization       0.0621488

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.61841373
  Ewald energy   TEWEN  =     -3248.54887993
  -Hartree energ DENC   =    -66385.81459620
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.81251306
  PAW double counting   =     84690.06231116   -92124.38136385
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21722.03615956
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.01091998 eV

  energy without entropy =    -1004.01091998  energy(sigma->0) =    -1004.01091998


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




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


    POTLOK:  cpu time      0.4351: real time      0.4361
    SETDIJ:  cpu time      1.7695: real time      1.7743
    TRIAL :  cpu time      1.8524: real time      1.8577
    CORREC:  cpu time      3.1331: real time      3.1417
    CHARGE:  cpu time      0.1459: real time      0.1463
    --------------------------------------------
      LOOP:  cpu time      7.3372: real time      7.3574

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3481330E-04  (-0.1323830E-04)
 number of electron     770.9999859 magnetization       1.0000000
 augmentation part      164.1541861 magnetization       0.0621453

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.61841373
  Ewald energy   TEWEN  =     -3248.54887993
  -Hartree energ DENC   =    -66385.85464171
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.81493280
  PAW double counting   =     84690.08845856   -92124.41246824
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.99361161
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.01095480 eV

  energy without entropy =    -1004.01095480  energy(sigma->0) =    -1004.01095480


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




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


    POTLOK:  cpu time      0.4625: real time      0.4639
    SETDIJ:  cpu time      1.7898: real time      1.7945
    TRIAL :  cpu time      1.8704: real time      1.8757
    CORREC:  cpu time      3.1121: real time      3.1209
    CHARGE:  cpu time      0.1496: real time      0.1502
    --------------------------------------------
      LOOP:  cpu time      7.3851: real time      7.4064

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1538693E-04  (-0.7919905E-05)
 number of electron     770.9999859 magnetization       1.0000000
 augmentation part      164.1540181 magnetization       0.0621568

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.61841373
  Ewald energy   TEWEN  =     -3248.54887993
  -Hartree energ DENC   =    -66385.85227935
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.81468661
  PAW double counting   =     84690.15984925   -92124.47760268
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21722.00199942
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.01097018 eV

  energy without entropy =    -1004.01097018  energy(sigma->0) =    -1004.01097018


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




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


    POTLOK:  cpu time      0.5051: real time      0.5063
    SETDIJ:  cpu time      1.8856: real time      1.8907
    TRIAL :  cpu time      1.8329: real time      1.8383
    CORREC:  cpu time      3.0842: real time      3.0927
    CHARGE:  cpu time      0.1460: real time      0.1463
    --------------------------------------------
      LOOP:  cpu time      7.4546: real time      7.4756

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8541436E-05  (-0.1425953E-04)
 number of electron     770.9999859 magnetization       1.0000000
 augmentation part      164.1537649 magnetization       0.0621852

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.61841373
  Ewald energy   TEWEN  =     -3248.54887993
  -Hartree energ DENC   =    -66385.81731225
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.81246725
  PAW double counting   =     84690.24217573   -92124.55875870
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21722.03592615
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.01097872 eV

  energy without entropy =    -1004.01097872  energy(sigma->0) =    -1004.01097872


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




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


    POTLOK:  cpu time      0.4326: real time      0.4338
    SETDIJ:  cpu time      1.8166: real time      1.8215
    TRIAL :  cpu time      1.8714: real time      1.8769
    CORREC:  cpu time      3.1940: real time      3.2029
    CHARGE:  cpu time      0.1459: real time      0.1465
    --------------------------------------------
      LOOP:  cpu time      7.4614: real time      7.4827

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1686187E-04  (-0.1403497E-04)
 number of electron     770.9999859 magnetization       1.0000000
 augmentation part      164.1539165 magnetization       0.0622143

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.61841373
  Ewald energy   TEWEN  =     -3248.54887993
  -Hartree energ DENC   =    -66385.72604055
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.80682999
  PAW double counting   =     84690.43026338   -92124.74835774
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21722.12006608
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.01099559 eV

  energy without entropy =    -1004.01099559  energy(sigma->0) =    -1004.01099559


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




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


    POTLOK:  cpu time      0.4347: real time      0.4358
    SETDIJ:  cpu time      1.7521: real time      1.7570
    TRIAL :  cpu time      1.8441: real time      1.8494
    CORREC:  cpu time      3.0725: real time      3.0810
    CHARGE:  cpu time      0.1472: real time      0.1475
    --------------------------------------------
      LOOP:  cpu time      7.2515: real time      7.2720

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1569933E-04  (-0.1591207E-04)
 number of electron     770.9999859 magnetization       1.0000000
 augmentation part      164.1546963 magnetization       0.0622771

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.61841373
  Ewald energy   TEWEN  =     -3248.54887993
  -Hartree energ DENC   =    -66385.64078904
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.80156052
  PAW double counting   =     84690.59104432   -92124.92467433
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21722.18452816
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.01101129 eV

  energy without entropy =    -1004.01101129  energy(sigma->0) =    -1004.01101129


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




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


    POTLOK:  cpu time      0.4543: real time      0.4553
    SETDIJ:  cpu time      1.7757: real time      1.7805
    TRIAL :  cpu time      1.8744: real time      1.8798
    CORREC:  cpu time      3.1531: real time      3.1618
    CHARGE:  cpu time      0.1473: real time      0.1476
    --------------------------------------------
      LOOP:  cpu time      7.4055: real time      7.4263

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1050878E-04  (-0.7467607E-05)
 number of electron     770.9999859 magnetization       1.0000000
 augmentation part      164.1547838 magnetization       0.0622789

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.61841373
  Ewald energy   TEWEN  =     -3248.54887993
  -Hartree energ DENC   =    -66385.53795665
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.79521529
  PAW double counting   =     84690.77970738   -92125.15420820
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21722.24015503
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.01102179 eV

  energy without entropy =    -1004.01102179  energy(sigma->0) =    -1004.01102179


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




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


    POTLOK:  cpu time      0.4918: real time      0.4933
    SETDIJ:  cpu time      1.8726: real time      1.8777
    TRIAL :  cpu time      1.8266: real time      1.8317
    CORREC:  cpu time      3.0692: real time      3.0778
    CHARGE:  cpu time      0.1459: real time      0.1465
    --------------------------------------------
      LOOP:  cpu time      7.4070: real time      7.4282

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7381605E-05  (-0.1751144E-05)
 number of electron     770.9999859 magnetization       1.0000000
 augmentation part      164.1549384 magnetization       0.0622850

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.61841373
  Ewald energy   TEWEN  =     -3248.54887993
  -Hartree energ DENC   =    -66385.54180587
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.79558865
  PAW double counting   =     84690.75626688   -92125.13044543
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21722.23700882
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.01102918 eV

  energy without entropy =    -1004.01102918  energy(sigma->0) =    -1004.01102918


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




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


    POTLOK:  cpu time      0.4352: real time      0.4362
    SETDIJ:  cpu time      1.7405: real time      1.7453
    TRIAL :  cpu time      1.8913: real time      1.8967
    CORREC:  cpu time      3.1461: real time      3.1548
    CHARGE:  cpu time      0.1467: real time      0.1471
    --------------------------------------------
      LOOP:  cpu time      7.3605: real time      7.3812

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1826542E-05  (-0.6248893E-06)
 number of electron     770.9999859 magnetization       1.0000000
 augmentation part      164.1550296 magnetization       0.0622886

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.61841373
  Ewald energy   TEWEN  =     -3248.54887993
  -Hartree energ DENC   =    -66385.55338597
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.79634618
  PAW double counting   =     84690.73078959   -92125.10778763
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21722.22336857
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.01103100 eV

  energy without entropy =    -1004.01103100  energy(sigma->0) =    -1004.01103100


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




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


    POTLOK:  cpu time      0.4343: real time      0.4355
    SETDIJ:  cpu time      1.7349: real time      1.7395
    TRIAL :  cpu time      1.8361: real time      1.8415
    CORREC:  cpu time      3.0698: real time      3.0784
    CHARGE:  cpu time      0.1464: real time      0.1467
    --------------------------------------------
      LOOP:  cpu time      7.2222: real time      7.2428

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5801121E-06  (-0.4358802E-06)
 number of electron     770.9999859 magnetization       1.0000000
 augmentation part      164.1551090 magnetization       0.0622918

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.61841373
  Ewald energy   TEWEN  =     -3248.54887993
  -Hartree energ DENC   =    -66385.56000141
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.79677653
  PAW double counting   =     84690.71559573   -92125.09427232
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21722.21550552
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.01103158 eV

  energy without entropy =    -1004.01103158  energy(sigma->0) =    -1004.01103158


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




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


    POTLOK:  cpu time      0.4320: real time      0.4333
    SETDIJ:  cpu time      1.7402: real time      1.7443
    TRIAL :  cpu time      1.8429: real time      1.8475
    CORREC:  cpu time      3.1340: real time      3.1416
    CHARGE:  cpu time      0.1594: real time      0.1597
    --------------------------------------------
      LOOP:  cpu time      7.3094: real time      7.3278

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3989844E-06  (-0.3874998E-06)
 number of electron     770.9999859 magnetization       1.0000000
 augmentation part      164.1551879 magnetization       0.0622954

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.61841373
  Ewald energy   TEWEN  =     -3248.54887993
  -Hartree energ DENC   =    -66385.56491958
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.79711039
  PAW double counting   =     84690.70166174   -92125.08165990
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21722.20960004
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.01103198 eV

  energy without entropy =    -1004.01103198  energy(sigma->0) =    -1004.01103198


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




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


    POTLOK:  cpu time      0.4651: real time      0.4662
    SETDIJ:  cpu time      1.8005: real time      1.8048
    TRIAL :  cpu time      1.8675: real time      1.8722
    CORREC:  cpu time      3.0574: real time      3.0649
    CHARGE:  cpu time      0.1461: real time      0.1465
    --------------------------------------------
      LOOP:  cpu time      7.3400: real time      7.3581

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3660389E-06  (-0.3618551E-06)
 number of electron     770.9999859 magnetization       1.0000000
 augmentation part      164.1552656 magnetization       0.0622985

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.61841373
  Ewald energy   TEWEN  =     -3248.54887993
  -Hartree energ DENC   =    -66385.56938799
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.79740401
  PAW double counting   =     84690.68931289   -92125.07091060
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21722.20382605
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.01103235 eV

  energy without entropy =    -1004.01103235  energy(sigma->0) =    -1004.01103235


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




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


    POTLOK:  cpu time      0.4324: real time      0.4334
    SETDIJ:  cpu time      1.7317: real time      1.7358
    TRIAL :  cpu time      1.8470: real time      1.8516
    CORREC:  cpu time      3.1540: real time      3.1617
    CHARGE:  cpu time      0.1518: real time      0.1522
    --------------------------------------------
      LOOP:  cpu time      7.3176: real time      7.3357

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3592722E-06  (-0.3592455E-06)
 number of electron     770.9999859 magnetization       1.0000000
 augmentation part      164.1553503 magnetization       0.0623021

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.61841373
  Ewald energy   TEWEN  =     -3248.54887993
  -Hartree energ DENC   =    -66385.57286695
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.79764084
  PAW double counting   =     84690.67738784   -92125.06055327
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21722.19901657
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.01103271 eV

  energy without entropy =    -1004.01103271  energy(sigma->0) =    -1004.01103271


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




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


    POTLOK:  cpu time      0.4325: real time      0.4335
    SETDIJ:  cpu time      1.7434: real time      1.7475
    TRIAL :  cpu time      1.8446: real time      1.8492
    CORREC:  cpu time      3.0525: real time      3.0600
    CHARGE:  cpu time      0.1450: real time      0.1454
    --------------------------------------------
      LOOP:  cpu time      7.2189: real time      7.2370

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3873138E-06  (-0.3692045E-06)
 number of electron     770.9999859 magnetization       1.0000000
 augmentation part      164.1554396 magnetization       0.0623053

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.61841373
  Ewald energy   TEWEN  =     -3248.54887993
  -Hartree energ DENC   =    -66385.57621344
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.79785958
  PAW double counting   =     84690.66595662   -92125.05109593
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21722.19391533
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.01103309 eV

  energy without entropy =    -1004.01103309  energy(sigma->0) =    -1004.01103309


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




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


    POTLOK:  cpu time      0.4321: real time      0.4331
    SETDIJ:  cpu time      1.7975: real time      1.8018
    TRIAL :  cpu time      1.8571: real time      1.8617
    CORREC:  cpu time      3.1039: real time      3.1115
    CHARGE:  cpu time      0.1756: real time      0.1761
    --------------------------------------------
      LOOP:  cpu time      7.3673: real time      7.3852

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4318281E-06  (-0.3740519E-06)
 number of electron     770.9999859 magnetization       1.0000000
 augmentation part      164.1555423 magnetization       0.0623098

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.61841373
  Ewald energy   TEWEN  =     -3248.54887993
  -Hartree energ DENC   =    -66385.57847009
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.79802288
  PAW double counting   =     84690.65383300   -92125.04093790
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21722.18985682
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.01103353 eV

  energy without entropy =    -1004.01103353  energy(sigma->0) =    -1004.01103353


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




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


    POTLOK:  cpu time      0.5237: real time      0.5249
    SETDIJ:  cpu time      1.8728: real time      1.8772
    TRIAL :  cpu time      1.8561: real time      1.8607
    CORREC:  cpu time      3.0670: real time      3.0745
    CHARGE:  cpu time      0.1453: real time      0.1457
    --------------------------------------------
      LOOP:  cpu time      7.4656: real time      7.4841

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4509784E-06  (-0.3920785E-06)
 number of electron     770.9999859 magnetization       1.0000000
 augmentation part      164.1556191 magnetization       0.0623119

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.61841373
  Ewald energy   TEWEN  =     -3248.54887993
  -Hartree energ DENC   =    -66385.58147840
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.79819781
  PAW double counting   =     84690.64380365   -92125.03390010
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21722.18403235
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.01103398 eV

  energy without entropy =    -1004.01103398  energy(sigma->0) =    -1004.01103398


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




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


    POTLOK:  cpu time      0.4320: real time      0.4330
    SETDIJ:  cpu time      1.7677: real time      1.7718
    TRIAL :  cpu time      1.8201: real time      1.8246
    CORREC:  cpu time      3.1020: real time      3.1095
    CHARGE:  cpu time      0.1497: real time      0.1500
    --------------------------------------------
      LOOP:  cpu time      7.2720: real time      7.2902

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4384347E-06  (-0.1050244E-05)
 number of electron     770.9999859 magnetization       1.0000000
 augmentation part      164.1559419 magnetization       0.0623251

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.61841373
  Ewald energy   TEWEN  =     -3248.54887993
  -Hartree energ DENC   =    -66385.57927482
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.79814658
  PAW double counting   =     84690.63026774   -92125.02113565
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21722.18541367
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.01103442 eV

  energy without entropy =    -1004.01103442  energy(sigma->0) =    -1004.01103442


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




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


    POTLOK:  cpu time      0.4566: real time      0.4577
    SETDIJ:  cpu time      1.7499: real time      1.7541
    TRIAL :  cpu time      1.8915: real time      1.8962
    CORREC:  cpu time      3.0984: real time      3.1060
    CHARGE:  cpu time      0.1454: real time      0.1458
    --------------------------------------------
      LOOP:  cpu time      7.3427: real time      7.3609

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1370965E-05  (-0.5111394E-06)
 number of electron     770.9999859 magnetization       1.0000000
 augmentation part      164.1559513 magnetization       0.0623219

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.61841373
  Ewald energy   TEWEN  =     -3248.54887993
  -Hartree energ DENC   =    -66385.58829032
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.79858866
  PAW double counting   =     84690.60856518   -92125.01049618
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21722.16577854
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.01103579 eV

  energy without entropy =    -1004.01103579  energy(sigma->0) =    -1004.01103579


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




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


    POTLOK:  cpu time      0.4335: real time      0.4345
    SETDIJ:  cpu time      1.7343: real time      1.7384
    TRIAL :  cpu time      1.8588: real time      1.8634
    CORREC:  cpu time      3.1078: real time      3.1153
    CHARGE:  cpu time      0.1727: real time      0.1731
    --------------------------------------------
      LOOP:  cpu time      7.3082: real time      7.3260

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3915193E-06  (-0.5063235E-06)
 number of electron     770.9999859 magnetization       1.0000000
 augmentation part      164.1560764 magnetization       0.0623302

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.61841373
  Ewald energy   TEWEN  =     -3248.54887993
  -Hartree energ DENC   =    -66385.56591810
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.79771377
  PAW double counting   =     84690.57684553   -92124.97156362
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21722.19448917
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.01103618 eV

  energy without entropy =    -1004.01103618  energy(sigma->0) =    -1004.01103618


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




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


    POTLOK:  cpu time      0.5012: real time      0.5024
    SETDIJ:  cpu time      1.7796: real time      1.7838
    TRIAL :  cpu time      1.8436: real time      1.8481
    CORREC:  cpu time      3.1085: real time      3.1161
    CHARGE:  cpu time      0.1457: real time      0.1460
    --------------------------------------------
      LOOP:  cpu time      7.3793: real time      7.3977

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4211324E-06  (-0.7690227E-06)
 number of electron     770.9999859 magnetization       1.0000000
 augmentation part      164.1563919 magnetization       0.0623437

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.61841373
  Ewald energy   TEWEN  =     -3248.54887993
  -Hartree energ DENC   =    -66385.58433886
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.79841243
  PAW double counting   =     84690.59694739   -92125.00217825
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21722.16625472
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.01103660 eV

  energy without entropy =    -1004.01103660  energy(sigma->0) =    -1004.01103660


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




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


    POTLOK:  cpu time      0.4329: real time      0.4339
    SETDIJ:  cpu time      1.7735: real time      1.7777
    TRIAL :  cpu time      1.8204: real time      1.8249
    CORREC:  cpu time      3.0758: real time      3.0833
    CHARGE:  cpu time      0.1628: real time      0.1631
    --------------------------------------------
      LOOP:  cpu time      7.2661: real time      7.2841

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5944457E-06  (-0.1006110E-05)
 number of electron     770.9999859 magnetization       1.0000000
 augmentation part      164.1570533 magnetization       0.0623684

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.61841373
  Ewald energy   TEWEN  =     -3248.54887993
  -Hartree energ DENC   =    -66385.58678477
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.79842754
  PAW double counting   =     84690.59046930   -92125.00816155
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21722.15136312
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.01103719 eV

  energy without entropy =    -1004.01103719  energy(sigma->0) =    -1004.01103719


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




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


    POTLOK:  cpu time      0.4409: real time      0.4419
    SETDIJ:  cpu time      1.7425: real time      1.7466
    TRIAL :  cpu time      1.8604: real time      1.8650
    CORREC:  cpu time      3.0869: real time      3.0944
    CHARGE:  cpu time      0.1450: real time      0.1454
    --------------------------------------------
      LOOP:  cpu time      7.2765: real time      7.2945

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9955111E-06  (-0.2401915E-05)
 number of electron     770.9999859 magnetization       1.0000000
 augmentation part      164.1583133 magnetization       0.0624164

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.61841373
  Ewald energy   TEWEN  =     -3248.54887993
  -Hartree energ DENC   =    -66385.56537020
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.79739885
  PAW double counting   =     84690.54346725   -92124.97897281
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21722.15393669
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.01103819 eV

  energy without entropy =    -1004.01103819  energy(sigma->0) =    -1004.01103819


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




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


    POTLOK:  cpu time      0.4322: real time      0.4332
    SETDIJ:  cpu time      1.7462: real time      1.7504
    TRIAL :  cpu time      1.8511: real time      1.8557
    CORREC:  cpu time      3.0962: real time      3.1038
    CHARGE:  cpu time      0.1517: real time      0.1521
    --------------------------------------------
      LOOP:  cpu time      7.2783: real time      7.2961

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2355417E-05  (-0.3178914E-05)
 number of electron     770.9999859 magnetization       1.0000000
 augmentation part      164.1600194 magnetization       0.0624858

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.61841373
  Ewald energy   TEWEN  =     -3248.54887993
  -Hartree energ DENC   =    -66385.51984601
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.79523032
  PAW double counting   =     84690.45055488   -92124.91887250
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21722.16448264
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.01104055 eV

  energy without entropy =    -1004.01104055  energy(sigma->0) =    -1004.01104055


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




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


    POTLOK:  cpu time      0.4452: real time      0.4463
    SETDIJ:  cpu time      1.7704: real time      1.7746
    TRIAL :  cpu time      1.8404: real time      1.8450
    CORREC:  cpu time      3.1185: real time      3.1261
    CHARGE:  cpu time      0.1451: real time      0.1455
    --------------------------------------------
      LOOP:  cpu time      7.3207: real time      7.3387

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3256413E-05  (-0.1493413E-05)
 number of electron     770.9999859 magnetization       1.0000000
 augmentation part      164.1600420 magnetization       0.0624899

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.61841373
  Ewald energy   TEWEN  =     -3248.54887993
  -Hartree energ DENC   =    -66385.49654014
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.79376676
  PAW double counting   =     84690.38072054   -92124.90636679
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21722.12899957
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.01104380 eV

  energy without entropy =    -1004.01104380  energy(sigma->0) =    -1004.01104380


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




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


    POTLOK:  cpu time      0.4339: real time      0.4349
    SETDIJ:  cpu time      1.7582: real time      1.7623
    TRIAL :  cpu time      1.8197: real time      1.8242
    CORREC:  cpu time      2.5873: real time      2.5934
    CHARGE:  cpu time      0.1514: real time      0.1517
    --------------------------------------------
      LOOP:  cpu time      6.7513: real time      6.7678

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1504653E-05  ( 0.5591561E-06)
 number of electron     770.9999859 magnetization       1.0000000
 augmentation part      164.1599979 magnetization       0.0624909

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.61841373
  Ewald energy   TEWEN  =     -3248.54887993
  -Hartree energ DENC   =    -66385.50196668
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.79391721
  PAW double counting   =     84690.39693399   -92124.92617907
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21722.12012616
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.01104531 eV

  energy without entropy =    -1004.01104531  energy(sigma->0) =    -1004.01104531


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




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


    POTLOK:  cpu time      0.5092: real time      0.5104
    SETDIJ:  cpu time      1.7437: real time      1.7478
    TRIAL :  cpu time      1.8430: real time      1.8475
    CORREC:  cpu time      2.5883: real time      2.5945
    CHARGE:  cpu time      0.1460: real time      0.1464
    --------------------------------------------
      LOOP:  cpu time      6.8313: real time      6.8478

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6135961E-06  ( 0.3490201E-06)
 number of electron     770.9999859 magnetization       1.0000000
 augmentation part      164.1599911 magnetization       0.0624918

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.61841373
  Ewald energy   TEWEN  =     -3248.54887993
  -Hartree energ DENC   =    -66385.49517601
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.79358381
  PAW double counting   =     84690.40258680   -92124.92946881
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21722.12894713
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.01104592 eV

  energy without entropy =    -1004.01104592  energy(sigma->0) =    -1004.01104592


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




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


    POTLOK:  cpu time      0.4341: real time      0.4351
    SETDIJ:  cpu time      1.7281: real time      1.7321
    TRIAL :  cpu time      1.8186: real time      1.8231
    CORREC:  cpu time      2.5947: real time      2.6009
    CHARGE:  cpu time      0.1459: real time      0.1463
    --------------------------------------------
      LOOP:  cpu time      6.7222: real time      6.7386

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3929017E-06  ( 0.1486245E-06)
 number of electron     770.9999859 magnetization       1.0000000
 augmentation part      164.1599636 magnetization       0.0624915

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.61841373
  Ewald energy   TEWEN  =     -3248.54887993
  -Hartree energ DENC   =    -66385.49536729
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.79353340
  PAW double counting   =     84690.41273051   -92124.94053657
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21722.12778177
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.01104631 eV

  energy without entropy =    -1004.01104631  energy(sigma->0) =    -1004.01104631


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




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


    POTLOK:  cpu time      0.4337: real time      0.4348
    SETDIJ:  cpu time      1.7645: real time      1.7686
    TRIAL :  cpu time      1.9790: real time      1.9839
    CORREC:  cpu time      2.7811: real time      2.7896
    CHARGE:  cpu time      0.1474: real time      0.1479
    --------------------------------------------
      LOOP:  cpu time      7.1067: real time      7.1261

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3579335E-06  ( 0.2039775E-06)
 number of electron     770.9999859 magnetization       1.0000000
 augmentation part      164.1599571 magnetization       0.0624922

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.61841373
  Ewald energy   TEWEN  =     -3248.54887993
  -Hartree energ DENC   =    -66385.49144927
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.79333413
  PAW double counting   =     84690.41708881   -92124.94365499
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21722.13274075
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.01104667 eV

  energy without entropy =    -1004.01104667  energy(sigma->0) =    -1004.01104667


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




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


    POTLOK:  cpu time      0.4337: real time      0.4349
    SETDIJ:  cpu time      1.7564: real time      1.7612
    TRIAL :  cpu time      1.8229: real time      1.8279
    CORREC:  cpu time      2.5883: real time      2.5953
    CHARGE:  cpu time      0.1464: real time      0.1468
    --------------------------------------------
      LOOP:  cpu time      6.7489: real time      6.7674

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3022578E-06  ( 0.4328840E-06)
 number of electron     770.9999859 magnetization       1.0000000
 augmentation part      164.1599341 magnetization       0.0624919

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.61841373
  Ewald energy   TEWEN  =     -3248.54887993
  -Hartree energ DENC   =    -66385.49144754
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.79328704
  PAW double counting   =     84690.42486026   -92124.95213651
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21722.13198562
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.01104697 eV

  energy without entropy =    -1004.01104697  energy(sigma->0) =    -1004.01104697


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




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


    POTLOK:  cpu time      0.4340: real time      0.4354
    SETDIJ:  cpu time      1.7372: real time      1.7418
    TRIAL :  cpu time      1.8575: real time      1.8627
    CORREC:  cpu time      2.6638: real time      2.6711
    CHARGE:  cpu time      0.1511: real time      0.1514
    --------------------------------------------
      LOOP:  cpu time      6.8443: real time      6.8636

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2745073E-06  ( 0.2591527E-06)
 number of electron     770.9999859 magnetization       1.0000000
 augmentation part      164.1598962 magnetization       0.0624921

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.61841373
  Ewald energy   TEWEN  =     -3248.54887993
  -Hartree energ DENC   =    -66385.48817323
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.79312075
  PAW double counting   =     84690.42813262   -92124.95440043
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21722.13610237
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.01104725 eV

  energy without entropy =    -1004.01104725  energy(sigma->0) =    -1004.01104725


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




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


    POTLOK:  cpu time      0.4422: real time      0.4436
    SETDIJ:  cpu time      1.7683: real time      1.7728
    TRIAL :  cpu time      1.8214: real time      1.8267
    CORREC:  cpu time      3.0962: real time      3.1049
    CHARGE:  cpu time      0.1587: real time      0.1592
    --------------------------------------------
      LOOP:  cpu time      7.2879: real time      7.3088

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6540649E-06  (-0.2558470E-06)
 number of electron     770.9999859 magnetization       1.0000000
 augmentation part      164.1599047 magnetization       0.0624940

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.61841373
  Ewald energy   TEWEN  =     -3248.54887993
  -Hartree energ DENC   =    -66385.48354735
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.79284526
  PAW double counting   =     84690.43907816   -92124.96457115
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21722.14122823
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.01104790 eV

  energy without entropy =    -1004.01104790  energy(sigma->0) =    -1004.01104790


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




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


    POTLOK:  cpu time      0.4803: real time      0.4816
    SETDIJ:  cpu time      1.7396: real time      1.7444
    TRIAL :  cpu time      1.8434: real time      1.8485
    CORREC:  cpu time      3.0851: real time      3.0939
    CHARGE:  cpu time      0.1693: real time      0.1697
    --------------------------------------------
      LOOP:  cpu time      7.3188: real time      7.3395

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1127482E-06  (-0.3405694E-06)
 number of electron     770.9999859 magnetization       1.0000000
 augmentation part      164.1598848 magnetization       0.0624928

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.61841373
  Ewald energy   TEWEN  =     -3248.54887993
  -Hartree energ DENC   =    -66385.48689205
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.79291226
  PAW double counting   =     84690.45162306   -92124.97976737
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21722.13529933
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.01104801 eV

  energy without entropy =    -1004.01104801  energy(sigma->0) =    -1004.01104801


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




--------------------------------------- Iteration      2(  53)  ---------------------------------------


    POTLOK:  cpu time      0.5112: real time      0.5124
    SETDIJ:  cpu time      1.9225: real time      1.9277
    TRIAL :  cpu time      1.8481: real time      1.8535
    CORREC:  cpu time     12.7516: real time     12.7874
    CHARGE:  cpu time      0.1734: real time      0.1738
    --------------------------------------------
      LOOP:  cpu time     17.2077: real time     17.2562

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3661553E-06  (-0.1433187E-05)
 number of electron     770.9999859 magnetization       1.0000000
 augmentation part      164.1597207 magnetization       0.0624868

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.61841373
  Ewald energy   TEWEN  =     -3248.54887993
  -Hartree energ DENC   =    -66385.48344182
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.79277093
  PAW double counting   =     84690.44948858   -92124.97603682
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21722.14020466
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.01104838 eV

  energy without entropy =    -1004.01104838  energy(sigma->0) =    -1004.01104838


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




--------------------------------------- Iteration      2(  54)  ---------------------------------------


    POTLOK:  cpu time      0.4530: real time      0.4543
    SETDIJ:  cpu time      1.7391: real time      1.7437
    TRIAL :  cpu time      1.8225: real time      1.8278
    CORREC:  cpu time      3.1316: real time      3.1403
    CHARGE:  cpu time      0.1549: real time      0.1553
    --------------------------------------------
      LOOP:  cpu time      7.3023: real time      7.3226

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2661851E-05  (-0.3587235E-05)
 number of electron     770.9999859 magnetization       1.0000000
 augmentation part      164.1597989 magnetization       0.0624924

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.61841373
  Ewald energy   TEWEN  =     -3248.54887993
  -Hartree energ DENC   =    -66385.45739811
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.79159582
  PAW double counting   =     84690.44800747   -92124.96432323
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21722.17530307
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.01104572 eV

  energy without entropy =    -1004.01104572  energy(sigma->0) =    -1004.01104572


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




--------------------------------------- Iteration      2(  55)  ---------------------------------------


    POTLOK:  cpu time      0.4401: real time      0.4415
    SETDIJ:  cpu time      1.7423: real time      1.7471
    TRIAL :  cpu time      1.9329: real time      1.9382
    CORREC:  cpu time      3.5278: real time      3.5376
    CHARGE:  cpu time      0.1455: real time      0.1459
    --------------------------------------------
      LOOP:  cpu time      7.7895: real time      7.8115

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3562047E-05  (-0.5009725E-06)
 number of electron     770.9999859 magnetization       1.0000000
 augmentation part      164.1598204 magnetization       0.0624936

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.61841373
  Ewald energy   TEWEN  =     -3248.54887993
  -Hartree energ DENC   =    -66385.47262051
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.79216372
  PAW double counting   =     84690.46526835   -92124.98942739
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21722.15280885
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.01104928 eV

  energy without entropy =    -1004.01104928  energy(sigma->0) =    -1004.01104928


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




--------------------------------------- Iteration      2(  56)  ---------------------------------------


    POTLOK:  cpu time      0.4339: real time      0.4353
    SETDIJ:  cpu time      1.7397: real time      1.7442
    TRIAL :  cpu time      1.8350: real time      1.8403
    CORREC:  cpu time      2.5797: real time      2.5869
    CHARGE:  cpu time      0.1466: real time      0.1469
    --------------------------------------------
      LOOP:  cpu time      6.7357: real time      6.7547

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5043694E-06  ( 0.4543528E-06)
 number of electron     770.9999859 magnetization       1.0000000
 augmentation part      164.1597902 magnetization       0.0624914

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.61841373
  Ewald energy   TEWEN  =     -3248.54887993
  -Hartree energ DENC   =    -66385.47703540
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.79232303
  PAW double counting   =     84690.47096332   -92124.99748545
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21722.14619070
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.01104978 eV

  energy without entropy =    -1004.01104978  energy(sigma->0) =    -1004.01104978


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




--------------------------------------- Iteration      2(  57)  ---------------------------------------


    POTLOK:  cpu time      0.4350: real time      0.4360
    SETDIJ:  cpu time      1.7325: real time      1.7372
    TRIAL :  cpu time      2.0044: real time      2.0101
    CORREC:  cpu time      2.5987: real time      2.6060
    CHARGE:  cpu time      0.1729: real time      0.1733
    --------------------------------------------
      LOOP:  cpu time      6.9440: real time      6.9666

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1390144E-06  ( 0.1612684E-06)
 number of electron     770.9999859 magnetization       1.0000000
 augmentation part      164.1597850 magnetization       0.0624924

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.61841373
  Ewald energy   TEWEN  =     -3248.54887993
  -Hartree energ DENC   =    -66385.47183298
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.79211231
  PAW double counting   =     84690.46710886   -92124.99127264
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21722.15354087
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.01104992 eV

  energy without entropy =    -1004.01104992  energy(sigma->0) =    -1004.01104992


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




--------------------------------------- Iteration      2(  58)  ---------------------------------------


    POTLOK:  cpu time      0.4636: real time      0.4647
    SETDIJ:  cpu time      1.7384: real time      1.7432
    TRIAL :  cpu time      1.8297: real time      1.8350
    CORREC:  cpu time      3.0595: real time      3.0681
    CHARGE:  cpu time      0.1464: real time      0.1467
    --------------------------------------------
      LOOP:  cpu time      7.2388: real time      7.2589

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2198794E-06  (-0.1299298E-06)
 number of electron     770.9999859 magnetization       1.0000000
 augmentation part      164.1598146 magnetization       0.0624965

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.61841373
  Ewald energy   TEWEN  =     -3248.54887993
  -Hartree energ DENC   =    -66385.47179943
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.79208356
  PAW double counting   =     84690.47002544   -92124.99470021
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21722.15303491
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.01105014 eV

  energy without entropy =    -1004.01105014  energy(sigma->0) =    -1004.01105014


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




--------------------------------------- Iteration      2(  59)  ---------------------------------------


    POTLOK:  cpu time      0.4686: real time      0.4701
    SETDIJ:  cpu time      1.7866: real time      1.7913
    TRIAL :  cpu time      1.9643: real time      1.9698
    CORREC:  cpu time      3.1529: real time      3.1618
    CHARGE:  cpu time      0.1510: real time      0.1516
    --------------------------------------------
      LOOP:  cpu time      7.5243: real time      7.5457

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6832124E-07  (-0.1444100E-06)
 number of electron     770.9999859 magnetization       1.0000000
 augmentation part      164.1597887 magnetization       0.0624943

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.61841373
  Ewald energy   TEWEN  =     -3248.54887993
  -Hartree energ DENC   =    -66385.47797419
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.79229463
  PAW double counting   =     84690.47823750   -92125.00652265
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21722.14346092
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.01105021 eV

  energy without entropy =    -1004.01105021  energy(sigma->0) =    -1004.01105021


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




--------------------------------------- Iteration      2(  60)  ---------------------------------------


    POTLOK:  cpu time      0.5161: real time      0.5173
    SETDIJ:  cpu time      1.7467: real time      1.7515
    TRIAL :  cpu time      1.8320: real time      1.8373
    CORREC:  cpu time      3.1258: real time      3.1345
    CHARGE:  cpu time      0.1465: real time      0.1469
    --------------------------------------------
      LOOP:  cpu time      7.3681: real time      7.3886

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1408043E-06  (-0.7388710E-07)
 number of electron     770.9999859 magnetization       1.0000000
 augmentation part      164.1597642 magnetization       0.0624929

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.61841373
  Ewald energy   TEWEN  =     -3248.54887993
  -Hartree energ DENC   =    -66385.47301106
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.79210529
  PAW double counting   =     84690.47324853   -92124.99915485
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21722.15061367
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.01105035 eV

  energy without entropy =    -1004.01105035  energy(sigma->0) =    -1004.01105035


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




--------------------------------------- Iteration      2(  61)  ---------------------------------------


    POTLOK:  cpu time      0.4362: real time      0.4374
    SETDIJ:  cpu time      1.7785: real time      1.7832
    TRIAL :  cpu time      1.8951: real time      1.9005
    CORREC:  cpu time      3.1262: real time      3.1347
    EDDIAG:  cpu time      0.4956: real time      0.4972
    CHARGE:  cpu time      0.1510: real time      0.1514
    --------------------------------------------
      LOOP:  cpu time      7.8835: real time      7.9057

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7165363E-07  (-0.8983172E-07)
 number of electron     770.9999859 magnetization       1.0000000
 augmentation part      164.1597606 magnetization       0.0624938

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.61841373
  Ewald energy   TEWEN  =     -3248.54887993
  -Hartree energ DENC   =    -66385.46831684
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.79191890
  PAW double counting   =     84690.46882863   -92124.99270306
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21722.15715346
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.01105042 eV

  energy without entropy =    -1004.01105042  energy(sigma->0) =    -1004.01105042


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


  average scaling for gradient   0.1240


 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 -87.0446       2 -54.9273       3 -51.8546       4 -55.1279       5 -55.1433
       6 -51.3992       7 -50.6097       8 -52.0365       9 -50.4189      10-103.8684
      11-105.1849      12-103.9565      13-104.9031      14-105.3864      15-103.9279
      16-105.2555      17-106.3116      18-105.7435      19-105.6312      20-105.4776
      21-105.5719      22-104.8276      23-105.4763      24 -85.5117      25 -85.5142
      26 -86.2712      27 -85.4366      28 -85.4670      29 -85.7044      30 -85.2576
      31 -83.8557      32 -87.1933      33 -85.5562      34 -84.4115      35 -85.3390
      36 -85.6161      37 -86.3426      38-126.1101      39-124.4106      40-125.7839
      41-126.6608      42-127.6932      43-125.5595      44-125.5386      45-125.0328
      46-122.4780      47-123.3649      48-127.2927      49-125.3935      50-125.7506
      51-125.5960      52-125.3416      53-124.8864      54-124.3279      55-123.0517
      56-123.3199      57-122.9983      58-125.4621      59-126.4951      60-127.0428
      61-125.4776      62-125.4613      63-125.3577      64-124.3032      65-125.3892
      66-124.9635      67-125.2593      68-125.5577      69-122.5450      70-125.4570
      71-127.5933      72-122.7896      73-126.2414      74-123.7057      75-123.5879
      76-125.3074      77-127.6174      78-126.8120      79-126.7759      80-122.9108
      81-126.9955      82-124.3095      83-122.5676      84-125.9064      85-123.6132
      86-125.5393      87-125.8738      88-125.4443      89-125.5638      90-124.0407
      91-125.5282      92-123.7454      93-123.5453      94-126.8555      95-127.0258
      96-125.4888      97-125.3976      98-124.0491      99-124.8943     100-126.0638
     101-125.3169     102-126.8607     103-126.9358     104-127.1881     105-122.4079
     106-123.8685     107-125.6879     108-124.7017     109-123.2593
 
 
 
 E-fermi :   0.4682     XC(G=0):  -6.6529     alpha+bet : -6.1413

 Fermi energy:         0.4681715928

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.0980      1.00000
      2    -141.0849      1.00000
      3    -140.8844      1.00000
      4    -137.9700      1.00000
      5    -137.7786      1.00000
      6    -137.3330      1.00000
      7    -136.5363      1.00000
      8    -136.3466      1.00000
      9    -114.4409      1.00000
     10    -107.1384      1.00000
     11    -106.5668      1.00000
     12    -106.4537      1.00000
     13    -106.3929      1.00000
     14    -106.3021      1.00000
     15    -106.3001      1.00000
     16    -106.2101      1.00000
     17    -106.0774      1.00000
     18    -106.0068      1.00000
     19    -105.7266      1.00000
     20    -105.6488      1.00000
     21    -104.7824      1.00000
     22    -104.7520      1.00000
     23    -104.6913      1.00000
     24     -95.3377      1.00000
     25     -95.3282      1.00000
     26     -95.3220      1.00000
     27     -95.3028      1.00000
     28     -95.2940      1.00000
     29     -95.2852      1.00000
     30     -95.1325      1.00000
     31     -95.0992      1.00000
     32     -95.0835      1.00000
     33     -92.2624      1.00000
     34     -92.1524      1.00000
     35     -92.1400      1.00000
     36     -92.0739      1.00000
     37     -91.9587      1.00000
     38     -91.9442      1.00000
     39     -91.5810      1.00000
     40     -91.5405      1.00000
     41     -91.5209      1.00000
     42     -90.7788      1.00000
     43     -90.7498      1.00000
     44     -90.7217      1.00000
     45     -90.5751      1.00000
     46     -90.5617      1.00000
     47     -90.5511      1.00000
     48     -70.3962      1.00000
     49     -70.3593      1.00000
     50     -70.2577      1.00000
     51     -66.9039      1.00000
     52     -66.8602      1.00000
     53     -66.8355      1.00000
     54     -66.3208      1.00000
     55     -66.3032      1.00000
     56     -66.2626      1.00000
     57     -66.2158      1.00000
     58     -66.1863      1.00000
     59     -66.1574      1.00000
     60     -66.1454      1.00000
     61     -66.1375      1.00000
     62     -66.0766      1.00000
     63     -66.0707      1.00000
     64     -66.0539      1.00000
     65     -66.0441      1.00000
     66     -66.0306      1.00000
     67     -65.9850      1.00000
     68     -65.9823      1.00000
     69     -65.9611      1.00000
     70     -65.9517      1.00000
     71     -65.9032      1.00000
     72     -65.8558      1.00000
     73     -65.8055      1.00000
     74     -65.7709      1.00000
     75     -65.7566      1.00000
     76     -65.7505      1.00000
     77     -65.6826      1.00000
     78     -65.4778      1.00000
     79     -65.4551      1.00000
     80     -65.4312      1.00000
     81     -65.4177      1.00000
     82     -65.3851      1.00000
     83     -65.3301      1.00000
     84     -64.5587      1.00000
     85     -64.5279      1.00000
     86     -64.5140      1.00000
     87     -64.4767      1.00000
     88     -64.4559      1.00000
     89     -64.4532      1.00000
     90     -64.4333      1.00000
     91     -64.4276      1.00000
     92     -64.3776      1.00000
     93     -26.5309      1.00000
     94     -25.9410      1.00000
     95     -25.7407      1.00000
     96     -25.2474      1.00000
     97     -25.1542      1.00000
     98     -25.0582      1.00000
     99     -24.9755      1.00000
    100     -24.8783      1.00000
    101     -24.7987      1.00000
    102     -24.7635      1.00000
    103     -24.5962      1.00000
    104     -24.4321      1.00000
    105     -24.3695      1.00000
    106     -24.2089      1.00000
    107     -23.8385      1.00000
    108     -23.8118      1.00000
    109     -23.7307      1.00000
    110     -23.3927      1.00000
    111     -23.2643      1.00000
    112     -23.2124      1.00000
    113     -23.2004      1.00000
    114     -23.1423      1.00000
    115     -23.0322      1.00000
    116     -23.0229      1.00000
    117     -23.0161      1.00000
    118     -22.9881      1.00000
    119     -22.8837      1.00000
    120     -22.8425      1.00000
    121     -22.7059      1.00000
    122     -22.6656      1.00000
    123     -22.5319      1.00000
    124     -22.4163      1.00000
    125     -22.3226      1.00000
    126     -22.3132      1.00000
    127     -22.2433      1.00000
    128     -22.2300      1.00000
    129     -22.1869      1.00000
    130     -22.1618      1.00000
    131     -22.1380      1.00000
    132     -22.1151      1.00000
    133     -22.0652      1.00000
    134     -22.0478      1.00000
    135     -21.9913      1.00000
    136     -21.9700      1.00000
    137     -21.9627      1.00000
    138     -21.9265      1.00000
    139     -21.7723      1.00000
    140     -21.7180      1.00000
    141     -21.4583      1.00000
    142     -21.3289      1.00000
    143     -21.1662      1.00000
    144     -21.1168      1.00000
    145     -20.8933      1.00000
    146     -20.8301      1.00000
    147     -20.7739      1.00000
    148     -20.7094      1.00000
    149     -20.6737      1.00000
    150     -20.3560      1.00000
    151     -20.1067      1.00000
    152     -20.0529      1.00000
    153     -19.9425      1.00000
    154     -19.9351      1.00000
    155     -19.7930      1.00000
    156     -19.7029      1.00000
    157     -19.5366      1.00000
    158     -19.3320      1.00000
    159     -19.2701      1.00000
    160     -19.0109      1.00000
    161     -18.9757      1.00000
    162     -18.8354      1.00000
    163     -18.7511      1.00000
    164     -18.5400      1.00000
    165     -15.0424      1.00000
    166     -14.4174      1.00000
    167     -14.0152      1.00000
    168     -13.8387      1.00000
    169     -13.3588      1.00000
    170     -12.8556      1.00000
    171     -12.8210      1.00000
    172     -12.6382      1.00000
    173     -12.5022      1.00000
    174     -12.4201      1.00000
    175     -12.1266      1.00000
    176     -11.9349      1.00000
    177     -11.5740      1.00000
    178     -11.4941      1.00000
    179     -11.3704      1.00000
    180     -11.3139      1.00000
    181     -10.9410      1.00000
    182     -10.8415      1.00000
    183     -10.7128      1.00000
    184     -10.6489      1.00000
    185     -10.5395      1.00000
    186     -10.4551      1.00000
    187     -10.4430      1.00000
    188     -10.3020      1.00000
    189     -10.1698      1.00000
    190     -10.1304      1.00000
    191      -9.9892      1.00000
    192      -9.8972      1.00000
    193      -9.8159      1.00000
    194      -9.7515      1.00000
    195      -9.6152      1.00000
    196      -9.5762      1.00000
    197      -9.4398      1.00000
    198      -9.3309      1.00000
    199      -9.2910      1.00000
    200      -9.1865      1.00000
    201      -9.1169      1.00000
    202      -9.0714      1.00000
    203      -8.9892      1.00000
    204      -8.9585      1.00000
    205      -8.9242      1.00000
    206      -8.8793      1.00000
    207      -8.8337      1.00000
    208      -8.7868      1.00000
    209      -8.7691      1.00000
    210      -8.6538      1.00000
    211      -8.6260      1.00000
    212      -8.5877      1.00000
    213      -8.4937      1.00000
    214      -8.4802      1.00000
    215      -8.4513      1.00000
    216      -8.2742      1.00000
    217      -8.2109      1.00000
    218      -8.0580      1.00000
    219      -7.9739      1.00000
    220      -7.9647      1.00000
    221      -7.8859      1.00000
    222      -7.8379      1.00000
    223      -7.7659      1.00000
    224      -7.7132      1.00000
    225      -7.6399      1.00000
    226      -7.6048      1.00000
    227      -7.5675      1.00000
    228      -7.5327      1.00000
    229      -7.4943      1.00000
    230      -7.4649      1.00000
    231      -7.4070      1.00000
    232      -7.3747      1.00000
    233      -7.3521      1.00000
    234      -7.2859      1.00000
    235      -7.1161      1.00000
    236      -6.9957      1.00000
    237      -6.9179      1.00000
    238      -6.8570      1.00000
    239      -6.8192      1.00000
    240      -6.7728      1.00000
    241      -6.7290      1.00000
    242      -6.7036      1.00000
    243      -6.6911      1.00000
    244      -6.6082      1.00000
    245      -6.6011      1.00000
    246      -6.5398      1.00000
    247      -6.5241      1.00000
    248      -6.4446      1.00000
    249      -6.4093      1.00000
    250      -6.3814      1.00000
    251      -6.3627      1.00000
    252      -6.3305      1.00000
    253      -6.2823      1.00000
    254      -6.2675      1.00000
    255      -6.2231      1.00000
    256      -6.2024      1.00000
    257      -6.1927      1.00000
    258      -6.1395      1.00000
    259      -6.1110      1.00000
    260      -6.0863      1.00000
    261      -6.0560      1.00000
    262      -6.0408      1.00000
    263      -6.0151      1.00000
    264      -5.9881      1.00000
    265      -5.9315      1.00000
    266      -5.9261      1.00000
    267      -5.9138      1.00000
    268      -5.8825      1.00000
    269      -5.8700      1.00000
    270      -5.8473      1.00000
    271      -5.7994      1.00000
    272      -5.7697      1.00000
    273      -5.7640      1.00000
    274      -5.7240      1.00000
    275      -5.6924      1.00000
    276      -5.6408      1.00000
    277      -5.6222      1.00000
    278      -5.5988      1.00000
    279      -5.5883      1.00000
    280      -5.5773      1.00000
    281      -5.5342      1.00000
    282      -5.5241      1.00000
    283      -5.5107      1.00000
    284      -5.4627      1.00000
    285      -5.4452      1.00000
    286      -5.3874      1.00000
    287      -5.3782      1.00000
    288      -5.3710      1.00000
    289      -5.3671      1.00000
    290      -5.3306      1.00000
    291      -5.3160      1.00000
    292      -5.2822      1.00000
    293      -5.2667      1.00000
    294      -5.2460      1.00000
    295      -5.2414      1.00000
    296      -5.1933      1.00000
    297      -5.1044      1.00000
    298      -5.0575      1.00000
    299      -5.0420      1.00000
    300      -5.0006      1.00000
    301      -4.9302      1.00000
    302      -4.8523      1.00000
    303      -4.8043      1.00000
    304      -4.7583      1.00000
    305      -4.7525      1.00000
    306      -4.6989      1.00000
    307      -4.6720      1.00000
    308      -4.5847      1.00000
    309      -4.5617      1.00000
    310      -4.5151      1.00000
    311      -4.4984      1.00000
    312      -4.4728      1.00000
    313      -4.4569      1.00000
    314      -4.4486      1.00000
    315      -4.3921      1.00000
    316      -4.3773      1.00000
    317      -4.3723      1.00000
    318      -4.3526      1.00000
    319      -4.3158      1.00000
    320      -4.2649      1.00000
    321      -4.2187      1.00000
    322      -4.2067      1.00000
    323      -4.1835      1.00000
    324      -4.1482      1.00000
    325      -4.1001      1.00000
    326      -4.0624      1.00000
    327      -4.0411      1.00000
    328      -3.9898      1.00000
    329      -3.9663      1.00000
    330      -3.9620      1.00000
    331      -3.9314      1.00000
    332      -3.9129      1.00000
    333      -3.8987      1.00000
    334      -3.8888      1.00000
    335      -3.8474      1.00000
    336      -3.8335      1.00000
    337      -3.8034      1.00000
    338      -3.7930      1.00000
    339      -3.7397      1.00000
    340      -3.7191      1.00000
    341      -3.7056      1.00000
    342      -3.6653      1.00000
    343      -3.6413      1.00000
    344      -3.6140      1.00000
    345      -3.5401      1.00000
    346      -3.4953      1.00000
    347      -3.4651      1.00000
    348      -3.3984      1.00000
    349      -3.3304      1.00000
    350      -3.2203      1.00000
    351      -3.1927      1.00000
    352      -3.1515      1.00000
    353      -3.1457      1.00000
    354      -3.1045      1.00000
    355      -3.0757      1.00000
    356      -3.0430      1.00000
    357      -3.0110      1.00000
    358      -2.9389      1.00000
    359      -2.8825      1.00000
    360      -2.8583      1.00000
    361      -2.7975      1.00000
    362      -2.7612      1.00000
    363      -2.6951      1.00000
    364      -2.5955      1.00000
    365      -2.5713      1.00000
    366      -2.5494      1.00000
    367      -2.5017      1.00000
    368      -2.4721      1.00000
    369      -2.4347      1.00000
    370      -2.4025      1.00000
    371      -2.2388      1.00000
    372      -2.2163      1.00000
    373      -2.1453      1.00000
    374      -2.0273      1.00000
    375      -1.8635      1.00000
    376      -1.7797      1.00000
    377      -1.6912      1.00000
    378      -1.5136      1.00000
    379      -1.4108      1.00000
    380      -1.1575      1.00000
    381      -0.9642      1.00000
    382      -0.9336      1.00000
    383      -0.9052      1.00000
    384      -0.7346      1.00000
    385      -0.7096      1.00000
    386       0.2352      1.00000
    387       3.3121      0.00000
    388       3.8438      0.00000
    389       4.1577      0.00000
    390       4.2061      0.00000
    391       4.4542      0.00000
    392       4.6603      0.00000
    393       4.7310      0.00000
    394       4.9106      0.00000
    395       5.0152      0.00000
    396       5.1389      0.00000
    397       5.2438      0.00000
    398       5.2566      0.00000
    399       5.2871      0.00000
    400       5.3734      0.00000
    401       5.4630      0.00000
    402       5.5059      0.00000
    403       5.5617      0.00000
    404       5.6326      0.00000
    405       5.6622      0.00000
    406       5.6929      0.00000
    407       5.7342      0.00000
    408       5.7930      0.00000
    409       5.8801      0.00000
    410       5.9405      0.00000
    411       6.0329      0.00000
    412       6.0609      0.00000
    413       6.0928      0.00000
    414       6.1209      0.00000
    415       6.1376      0.00000
    416       6.1739      0.00000
    417       6.2071      0.00000
    418       6.2751      0.00000
    419       6.3469      0.00000
    420       6.3942      0.00000
    421       6.4125      0.00000
    422       6.4764      0.00000
    423       6.5111      0.00000
    424       6.5391      0.00000
    425       6.5580      0.00000
    426       6.6576      0.00000
    427       6.7458      0.00000
    428       6.8042      0.00000
    429       6.8547      0.00000
    430       6.8883      0.00000
    431       6.9056      0.00000
    432       6.9448      0.00000
    433       6.9554      0.00000
    434       6.9969      0.00000
    435       7.0372      0.00000
    436       7.0832      0.00000
    437       7.1061      0.00000
    438       7.1324      0.00000
    439       7.1802      0.00000
    440       7.2270      0.00000
    441       7.2594      0.00000
    442       7.2938      0.00000
    443       7.3061      0.00000
    444       7.3626      0.00000
    445       7.4080      0.00000
    446       7.4168      0.00000
    447       7.4534      0.00000
    448       7.4664      0.00000
    449       7.4902      0.00000
    450       7.5320      0.00000
    451       7.5490      0.00000
    452       7.5869      0.00000
    453       7.5927      0.00000
    454       7.6322      0.00000
    455       7.6552      0.00000
    456       7.6831      0.00000
    457       7.7162      0.00000
    458       7.7528      0.00000
    459       7.7790      0.00000
    460       7.7849      0.00000
    461       7.8302      0.00000
    462       7.8427      0.00000
    463       7.8745      0.00000
    464       7.9119      0.00000
    465       7.9342      0.00000
    466       7.9789      0.00000
    467       7.9967      0.00000
    468       8.0577      0.00000
    469       8.0876      0.00000
    470       8.1016      0.00000
    471       8.1090      0.00000
    472       8.1463      0.00000
    473       8.1893      0.00000
    474       8.1989      0.00000
    475       8.2055      0.00000
    476       8.2392      0.00000
    477       8.2639      0.00000
    478       8.3092      0.00000
    479       8.3479      0.00000
    480       8.3862      0.00000
    481       8.3913      0.00000
    482       8.4334      0.00000
    483       8.4766      0.00000
    484       8.4800      0.00000
    485       8.5373      0.00000
    486       8.5484      0.00000
    487       8.6305      0.00000
    488       8.6725      0.00000
    489       8.6890      0.00000
    490       8.7088      0.00000
    491       8.7757      0.00000
    492       8.7909      0.00000
    493       8.8115      0.00000
    494       8.8530      0.00000
    495       8.8869      0.00000
    496       8.8920      0.00000
    497       8.9583      0.00000
    498       8.9887      0.00000
    499       9.0185      0.00000
    500       9.0414      0.00000
    501       9.0809      0.00000
    502       9.1267      0.00000
    503       9.1634      0.00000
    504       9.1806      0.00000
    505       9.2006      0.00000
    506       9.2288      0.00000
    507       9.2619      0.00000
    508       9.3395      0.00000
    509       9.3679      0.00000
    510       9.3952      0.00000
    511       9.4394      0.00000
    512       9.4897      0.00000
    513       9.4960      0.00000
    514       9.5620      0.00000
    515       9.5872      0.00000
    516       9.6247      0.00000
    517       9.6422      0.00000
    518       9.6806      0.00000
    519       9.7041      0.00000
    520       9.7896      0.00000
 Fermi energy:         0.4681715928

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.0980      1.00000
      2    -141.0844      1.00000
      3    -140.8845      1.00000
      4    -137.9700      1.00000
      5    -137.7786      1.00000
      6    -137.3329      1.00000
      7    -136.5363      1.00000
      8    -136.3466      1.00000
      9    -114.3473      1.00000
     10    -107.1384      1.00000
     11    -106.5667      1.00000
     12    -106.4537      1.00000
     13    -106.3929      1.00000
     14    -106.3021      1.00000
     15    -106.3000      1.00000
     16    -106.2101      1.00000
     17    -106.0774      1.00000
     18    -106.0068      1.00000
     19    -105.7266      1.00000
     20    -105.6488      1.00000
     21    -104.7824      1.00000
     22    -104.7520      1.00000
     23    -104.6912      1.00000
     24     -95.3376      1.00000
     25     -95.3280      1.00000
     26     -95.3220      1.00000
     27     -95.3023      1.00000
     28     -95.2940      1.00000
     29     -95.2850      1.00000
     30     -95.1327      1.00000
     31     -95.0993      1.00000
     32     -95.0835      1.00000
     33     -92.2624      1.00000
     34     -92.1524      1.00000
     35     -92.1400      1.00000
     36     -92.0739      1.00000
     37     -91.9587      1.00000
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--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-79.896  16.156 -16.355   0.033   0.025  -0.061   0.028   0.021
 16.156   3.725  -6.569  -0.000   0.004   0.001   0.002   0.006
-16.355  -6.569  15.449   0.001  -0.001  -0.004   0.003   0.004
  0.033  -0.000   0.001 -73.593   0.001  -0.028 -64.157   0.003
  0.025   0.004  -0.001   0.001 -73.528   0.001   0.003 -64.102
 -0.061   0.001  -0.004  -0.028   0.001 -73.568  -0.027  -0.003
  0.028   0.002   0.003 -64.157   0.003  -0.027 -55.986   0.004
  0.021   0.006   0.004   0.003 -64.102  -0.003   0.004 -55.937
 -0.053  -0.001  -0.004  -0.027  -0.003 -64.134  -0.025  -0.005
 -0.002  -0.014   0.029   8.363  -0.017   0.006   4.830  -0.021
 -0.019  -0.019   0.049  -0.017   8.383   0.026  -0.021   4.845
 -0.004   0.021  -0.038   0.006   0.026   8.359   0.014   0.033
 -0.035  -0.005  -0.016  -0.042   0.005   0.020  -0.039   0.002
  0.005   0.009   0.006   0.010   0.019   0.005   0.010   0.018
  0.032  -0.005   0.001  -0.014   0.015   0.027  -0.013   0.014
 -0.006  -0.014  -0.012   0.005  -0.038   0.005   0.002  -0.036
  0.015   0.002   0.011  -0.023  -0.003  -0.043  -0.019  -0.001
 -0.002  -0.003   0.078   0.021  -0.011   0.002   0.017  -0.008
  0.023  -0.001  -0.059   0.002  -0.007  -0.011   0.004  -0.005
 -0.032   0.003   0.010   0.007  -0.008  -0.015   0.006  -0.004
 -0.038   0.002   0.095  -0.011   0.017   0.015  -0.008   0.014
  0.002   0.002  -0.041   0.021   0.007   0.022   0.016   0.005
  0.026   0.030  -0.020   0.007   0.012  -0.023   0.011   0.012
 -0.040  -0.022   0.014  -0.016  -0.008   0.012  -0.018  -0.010
  0.027   0.002   0.003   0.003  -0.007  -0.002   0.004  -0.010
  0.064   0.036  -0.021   0.012   0.009  -0.033   0.012   0.013
 -0.013  -0.015   0.009  -0.011  -0.009   0.005  -0.009  -0.009
  0.007   0.001  -0.021   0.004  -0.002  -0.009   0.002  -0.002
 -0.006   0.000   0.020  -0.008  -0.007   0.003  -0.005  -0.004
  0.000  -0.000  -0.003   0.003   0.008   0.004   0.003   0.005
 -0.004  -0.000   0.014  -0.004   0.003   0.007  -0.003   0.004
 -0.001   0.000   0.004   0.004  -0.011  -0.000   0.003  -0.007
  0.004   0.000  -0.012  -0.008   0.003  -0.009  -0.006   0.002
  0.000   0.000  -0.001   0.012  -0.000   0.005   0.008  -0.000
 -0.006  -0.009  -0.003  -0.002   0.016   0.009  -0.004   0.013
 -0.000   0.007   0.007   0.002   0.002   0.016   0.007   0.006
  0.002  -0.000  -0.003  -0.014  -0.010  -0.014  -0.012  -0.012
  0.001   0.006   0.003   0.000  -0.027   0.001   0.003  -0.022
 -0.003   0.000   0.004  -0.014   0.013  -0.002  -0.013   0.017
 -0.001  -0.005  -0.002   0.023  -0.000   0.005   0.022  -0.002
 -0.000  -0.000  -0.001  -0.031   0.001  -0.013  -0.031   0.001
 pseudopotential strength for first ion, spin component:           2
-79.867  16.125 -16.362   0.046   0.042  -0.086   0.041   0.038
 16.125   3.744  -6.510  -0.006  -0.004   0.013  -0.006  -0.004
-16.362  -6.510  15.811   0.030   0.037  -0.051   0.017   0.022
  0.046  -0.006   0.030 -73.506  -0.001  -0.012 -64.090   0.004
  0.042  -0.004   0.037  -0.001 -73.466   0.004   0.004 -64.053
 -0.086   0.013  -0.051  -0.012   0.004 -73.501  -0.018  -0.005
  0.041  -0.006   0.017 -64.090   0.004  -0.018 -55.931   0.007
  0.038  -0.004   0.022   0.004 -64.053  -0.005   0.007 -55.897
 -0.076   0.013  -0.029  -0.018  -0.005 -64.078  -0.020  -0.010
  0.032  -0.003  -0.027   8.407  -0.053   0.069   4.877  -0.059
  0.026  -0.006  -0.030  -0.053   8.394   0.089  -0.059   4.859
 -0.061   0.003   0.042   0.069   0.089   8.330   0.077   0.098
 -0.019  -0.035   0.044  -0.054  -0.009   0.039  -0.045  -0.008
  0.003   0.027  -0.031   0.016   0.028  -0.009   0.012   0.023
  0.023  -0.006   0.005  -0.015   0.012   0.029  -0.012   0.009
 -0.004  -0.044   0.052  -0.009  -0.055   0.028  -0.008  -0.046
  0.006   0.020  -0.024  -0.014   0.006  -0.052  -0.011   0.005
 -0.044   0.018   0.090   0.043   0.009  -0.030   0.039   0.006
  0.041  -0.014  -0.068  -0.013  -0.024   0.009  -0.012  -0.021
 -0.027   0.004   0.016   0.011  -0.010  -0.022   0.010  -0.011
 -0.070   0.023   0.112   0.009   0.048  -0.023   0.006   0.042
  0.028  -0.010  -0.049   0.013  -0.005   0.042   0.014  -0.003
  0.104   0.050  -0.034  -0.053  -0.011   0.035  -0.047  -0.011
 -0.082  -0.037   0.025   0.030   0.034  -0.011   0.027   0.031
  0.026   0.004  -0.002  -0.014   0.028   0.026  -0.013   0.025
  0.138   0.061  -0.042  -0.011  -0.060   0.041  -0.011  -0.055
 -0.059  -0.027   0.018  -0.023   0.006  -0.052  -0.021   0.006
  0.003   0.002   0.003   0.019   0.011  -0.034   0.013   0.008
  0.000  -0.002  -0.014  -0.027  -0.030   0.030  -0.019  -0.022
 -0.001   0.000   0.004   0.005   0.016   0.001   0.004   0.011
 -0.001  -0.001  -0.005  -0.015  -0.008   0.024  -0.010  -0.004
  0.001  -0.000  -0.007   0.001  -0.026   0.004   0.001  -0.018
  0.001   0.001   0.006  -0.003   0.016  -0.027  -0.002   0.011
  0.000   0.000   0.000   0.018   0.000   0.009   0.013   0.000
 -0.009   0.003   0.001  -0.036  -0.034   0.068  -0.039  -0.032
  0.003  -0.010  -0.003   0.046   0.064  -0.069   0.052   0.067
  0.001   0.003   0.001  -0.018  -0.019   0.007  -0.017  -0.025
  0.004  -0.004  -0.000   0.027   0.014  -0.045   0.030   0.015
 -0.002  -0.005  -0.001   0.007   0.031  -0.026   0.005   0.041
 -0.003   0.004   0.001  -0.015  -0.032   0.043  -0.008  -0.034
 -0.000   0.000  -0.000  -0.017  -0.001  -0.006  -0.025  -0.001
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.002   0.005   0.001   0.001  -0.002  -0.001  -0.001   0.002  -0.000  -0.001   0.001   0.001  -0.001   0.000   0.001
  0.002   1.198  -0.000   0.019   0.095   0.021  -0.021  -0.102  -0.022   0.002   0.004  -0.002   0.203  -0.151   0.011   0.247
  0.005  -0.000   0.000  -0.002  -0.002   0.003   0.002   0.002  -0.003  -0.000  -0.000   0.000  -0.001   0.000  -0.000  -0.001
  0.001   0.019  -0.002   2.398   0.336  -0.458  -0.439  -0.359   0.491   0.014   0.009  -0.013  -0.058   0.051  -0.033  -0.006
  0.001   0.095  -0.002   0.336   2.551  -0.532  -0.359  -0.603   0.570   0.009   0.018  -0.015   0.005   0.029   0.041  -0.041
 -0.002   0.021   0.003  -0.458  -0.532   2.863   0.491   0.570  -0.938  -0.013  -0.015   0.026   0.082  -0.009   0.053   0.078
 -0.001  -0.021   0.002  -0.439  -0.359   0.491   0.487   0.385  -0.526  -0.013  -0.010   0.014   0.063  -0.056   0.036   0.007
 -0.001  -0.102   0.002  -0.359  -0.603   0.570   0.385   0.662  -0.609  -0.010  -0.018   0.016  -0.005  -0.032  -0.045   0.045
  0.002  -0.022  -0.003   0.491   0.570  -0.938  -0.526  -0.609   1.022   0.014   0.016  -0.027  -0.089   0.010  -0.058  -0.085
 -0.000   0.002  -0.000   0.014   0.009  -0.013  -0.013  -0.010   0.014   0.000   0.000  -0.000  -0.002   0.001  -0.001  -0.001
 -0.001   0.004  -0.000   0.009   0.018  -0.015  -0.010  -0.018   0.016   0.000   0.000  -0.000  -0.000   0.001   0.000  -0.001
  0.001  -0.002   0.000  -0.013  -0.015   0.026   0.014   0.016  -0.027  -0.000  -0.000   0.001   0.003  -0.001   0.001   0.002
  0.001   0.203  -0.001  -0.058   0.005   0.082   0.063  -0.005  -0.089  -0.002  -0.000   0.003   1.947   0.032  -0.001  -0.054
 -0.001  -0.151   0.000   0.051   0.029  -0.009  -0.056  -0.032   0.010   0.001   0.001  -0.001   0.032   1.978   0.002   0.037
  0.000   0.011  -0.000  -0.033   0.041   0.053   0.036  -0.045  -0.058  -0.001   0.000   0.001  -0.001   0.002   2.001  -0.004
  0.001   0.247  -0.001  -0.006  -0.041   0.078   0.007   0.045  -0.085  -0.001  -0.001   0.002  -0.054   0.037  -0.004   1.937
 -0.000  -0.104   0.000   0.009   0.007  -0.053  -0.010  -0.008   0.058   0.001   0.000  -0.001   0.025  -0.014  -0.001   0.033
  0.001  -0.028  -0.000   0.032   0.027  -0.048  -0.036  -0.029   0.052   0.001   0.001  -0.001  -0.004  -0.003  -0.003   0.006
 -0.001   0.023   0.000  -0.024  -0.025   0.027   0.026   0.028  -0.030  -0.001  -0.001   0.001  -0.003  -0.010  -0.001  -0.004
  0.000  -0.009  -0.000   0.009  -0.005  -0.015  -0.010   0.006   0.016   0.000  -0.000  -0.000  -0.003  -0.001  -0.016   0.002
  0.001  -0.037  -0.000   0.028   0.043  -0.055  -0.030  -0.047   0.060   0.001   0.001  -0.001   0.006  -0.004   0.002  -0.006
 -0.000   0.015   0.000  -0.010  -0.015   0.032   0.011   0.017  -0.035  -0.000  -0.000   0.001  -0.003   0.003   0.001  -0.003
  0.000  -0.004  -0.000   0.005   0.004  -0.007  -0.005  -0.004   0.007   0.000   0.000  -0.000   0.002  -0.000  -0.000   0.001
 -0.000   0.003   0.000  -0.004  -0.004   0.004   0.004   0.004  -0.004  -0.000  -0.000   0.000  -0.000   0.002  -0.000  -0.001
  0.000  -0.001  -0.000   0.001  -0.001  -0.002  -0.001   0.001   0.002   0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.000
  0.000  -0.005  -0.000   0.004   0.006  -0.008  -0.004  -0.007   0.008   0.000   0.000  -0.000   0.001  -0.001   0.000   0.002
 -0.000   0.002   0.000  -0.001  -0.002   0.005   0.001   0.002  -0.005  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.001
 -0.001   0.007   0.000  -0.018  -0.015   0.031   0.016   0.015  -0.027  -0.000  -0.000   0.001  -0.004   0.002   0.003  -0.003
  0.001  -0.011  -0.000   0.026   0.028  -0.034  -0.022  -0.025   0.031   0.001   0.001  -0.001   0.004  -0.003   0.000   0.003
 -0.000   0.002   0.000  -0.001  -0.011   0.001   0.001   0.008  -0.002  -0.000  -0.000   0.000  -0.001   0.002  -0.000   0.001
  0.001  -0.007  -0.000   0.017   0.017  -0.027  -0.015  -0.016   0.024   0.000   0.000  -0.001   0.001  -0.002   0.002   0.003
  0.000  -0.003  -0.000   0.001   0.019  -0.002  -0.002  -0.013   0.003   0.000   0.000  -0.000   0.002   0.001   0.001   0.001
 -0.001   0.005   0.000  -0.004  -0.016   0.025   0.007   0.014  -0.020  -0.000  -0.000   0.001  -0.003  -0.000  -0.000  -0.002
 -0.000  -0.000   0.000  -0.009  -0.001  -0.004   0.005   0.001   0.002  -0.000  -0.000  -0.000  -0.000  -0.002   0.000  -0.001
 -0.000   0.000   0.000  -0.002  -0.001   0.003   0.001   0.001  -0.002  -0.000  -0.000   0.000  -0.001   0.000   0.000  -0.000
  0.000  -0.001  -0.000   0.003   0.003  -0.003  -0.001  -0.001   0.002   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000   0.000   0.000  -0.002  -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   0.002   0.002  -0.003  -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   0.003   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  -0.002   0.003   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  -0.002  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000
 total augmentation occupancy for first ion, spin component:           2
 -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   0.494  -0.001   0.272   0.368  -0.404  -0.297  -0.400   0.440   0.008   0.011  -0.012  -0.128   0.082  -0.010  -0.142
 -0.000  -0.001   0.000  -0.000  -0.001   0.001   0.001   0.001  -0.001  -0.000  -0.000   0.000   0.001  -0.001   0.000   0.001
  0.001   0.272  -0.000   0.145   0.168  -0.190  -0.156  -0.185   0.210   0.005   0.005  -0.006  -0.098   0.077  -0.025  -0.045
  0.001   0.368  -0.001   0.168   0.246  -0.252  -0.185  -0.267   0.277   0.005   0.008  -0.008  -0.056   0.069   0.048  -0.111
 -0.001  -0.404   0.001  -0.190  -0.252   0.306   0.210   0.277  -0.335  -0.006  -0.008   0.009   0.104  -0.041   0.037   0.126
 -0.001  -0.297   0.001  -0.156  -0.185   0.210   0.168   0.203  -0.233  -0.005  -0.006   0.007   0.106  -0.084   0.027   0.049
 -0.001  -0.400   0.001  -0.185  -0.267   0.277   0.203   0.291  -0.306  -0.006  -0.008   0.009   0.060  -0.075  -0.053   0.121
  0.001   0.440  -0.001   0.210   0.277  -0.335  -0.233  -0.306   0.366   0.007   0.009  -0.011  -0.114   0.045  -0.040  -0.137
  0.000   0.008  -0.000   0.005   0.005  -0.006  -0.005  -0.006   0.007   0.000   0.000  -0.000  -0.004   0.003  -0.001  -0.002
  0.000   0.011  -0.000   0.005   0.008  -0.008  -0.006  -0.008   0.009   0.000   0.000  -0.000  -0.002   0.003   0.002  -0.004
 -0.000  -0.012   0.000  -0.006  -0.008   0.009   0.007   0.009  -0.011  -0.000  -0.000   0.000   0.004  -0.001   0.001   0.005
 -0.000  -0.128   0.001  -0.098  -0.056   0.104   0.106   0.060  -0.114  -0.004  -0.002   0.004   0.024  -0.018  -0.002   0.034
  0.000   0.082  -0.001   0.077   0.069  -0.041  -0.084  -0.075   0.045   0.003   0.003  -0.001  -0.018   0.008  -0.002  -0.023
 -0.000  -0.010   0.000  -0.025   0.048   0.037   0.027  -0.053  -0.040  -0.001   0.002   0.001  -0.002  -0.002  -0.008   0.002
 -0.000  -0.142   0.001  -0.045  -0.111   0.126   0.049   0.121  -0.137  -0.002  -0.004   0.005   0.034  -0.023   0.002   0.032
  0.000   0.074  -0.001  -0.009   0.035  -0.092   0.010  -0.038   0.100  -0.000   0.001  -0.003  -0.017   0.014  -0.000  -0.016
 -0.000   0.008  -0.000   0.004   0.005  -0.006  -0.004  -0.005   0.006   0.000   0.000  -0.000   0.002   0.000   0.003  -0.004
  0.000  -0.004   0.000  -0.002  -0.003   0.003   0.002   0.003  -0.003  -0.000  -0.000   0.000   0.000   0.003   0.001   0.002
  0.000   0.001  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.003   0.001   0.007  -0.002
 -0.000   0.008  -0.000   0.004   0.005  -0.006  -0.004  -0.005   0.006   0.000   0.000  -0.000  -0.004   0.002  -0.002   0.002
  0.000  -0.006   0.000  -0.002  -0.004   0.004   0.003   0.004  -0.004  -0.000  -0.000   0.000   0.003  -0.004  -0.001  -0.000
  0.000   0.001  -0.000   0.000   0.000  -0.000  -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   0.001   0.000  -0.000   0.001
  0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   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   0.001   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   0.001
 -0.001  -0.006   0.000  -0.002  -0.004   0.003   0.004   0.004  -0.006  -0.000  -0.000   0.000   0.008  -0.002   0.001   0.003
  0.002   0.007  -0.000   0.002   0.003  -0.005  -0.004  -0.006   0.007   0.000   0.000  -0.000  -0.007   0.007  -0.000  -0.006
 -0.000  -0.000  -0.000  -0.000   0.001   0.001   0.000   0.001  -0.000  -0.000  -0.000   0.000  -0.001  -0.005  -0.004   0.001
  0.001   0.006  -0.000   0.003   0.004  -0.004  -0.004  -0.005   0.006   0.000   0.000  -0.000  -0.003   0.004  -0.006  -0.006
  0.001   0.001   0.000   0.001  -0.001  -0.001  -0.000  -0.002   0.001   0.000   0.000  -0.000   0.001   0.001   0.006  -0.006
 -0.001  -0.004   0.000  -0.004  -0.002   0.002   0.002   0.004  -0.004  -0.000  -0.000   0.000   0.001   0.002   0.000   0.007
 -0.000  -0.001   0.000   0.002  -0.000   0.002   0.001   0.000  -0.000  -0.000  -0.000   0.000   0.004  -0.001   0.000  -0.001
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 -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  -0.000


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


    FORLOC:  cpu time      0.0070: real time      0.0070
    FORNL :  cpu time      0.2731: real time      0.2737
    STRESS:  cpu time      2.7294: real time      2.7370
    FORCOR:  cpu time      0.4022: real time      0.4032
    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   999.61841   999.61841   999.61841
  Ewald    2338.22332   -34.92179 -5552.19591  -142.94446   537.91686 -1706.78061
  Hartree 25105.78304 23074.90628 18204.77824  -194.95066   502.85239 -1656.46469
  E(xc)   -4579.25448 -4579.23027 -4578.12719    -0.57385     0.35200    -0.30433
  Local  -42832.34880-38434.49597-28046.75006   339.13745 -1040.97626  3360.42990
  n-local   444.36347   430.82741   422.04224     8.75141    -5.14533     3.44640
  augment  3755.00991  3756.14722  3758.20322    -0.62188    -0.25956     0.83621
  Kinetic 14767.61678 14786.08761 14793.28997    -9.20424     5.95338    -0.39780
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.98834    -1.06109     0.85892    -0.40622     0.69348     0.76508
  in kB      -0.69151    -0.74241     0.60096    -0.28422     0.48521     0.53530
  external pressure =       -0.28 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2289.91
      direct lattice vectors                 reciprocal lattice vectors
    13.689081356  0.220167384  0.049609504     0.072390653  0.041045378  0.000032532
    -6.653575342 11.734812370 -0.096757913    -0.001360443  0.084450161  0.000605719
     0.050640604 -0.100510291 14.127020887    -0.000263530  0.000434273  0.070790367

  length of vectors
    13.690941646 13.490190817 14.127469198     0.083217370  0.084463290  0.070792190


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.301E+03 0.221E+03 0.353E+02   0.302E+03 -.222E+03 -.402E+02   -.434E+00 0.126E+01 0.475E+01
   -.188E+02 0.387E+03 0.308E+03   0.119E+02 -.387E+03 -.306E+03   0.694E+01 -.568E+00 -.147E+01
   -.635E+02 -.234E+03 -.190E+03   0.626E+02 0.245E+03 0.192E+03   0.832E+00 -.119E+02 -.191E+01
   -.313E+03 -.157E+03 0.250E+03   0.315E+03 0.160E+03 -.249E+03   -.151E+01 -.369E+01 -.123E+01
   0.174E+03 0.211E+03 -.185E+03   -.171E+03 -.213E+03 0.181E+03   -.329E+01 0.156E+01 0.390E+01
   0.929E+02 -.586E+03 -.312E+03   -.952E+02 0.590E+03 0.313E+03   0.221E+01 -.404E+01 -.178E+01
   -.251E+03 -.136E+03 0.210E+03   0.253E+03 0.138E+03 -.212E+03   -.218E+01 -.168E+01 0.158E+01
   0.639E+01 0.333E+03 0.279E+03   -.164E+02 -.325E+03 -.270E+03   0.993E+01 -.804E+01 -.872E+01
   0.479E+02 0.312E+03 0.195E+03   -.474E+02 -.310E+03 -.193E+03   -.311E+00 -.184E+01 -.217E+01
   -.139E+03 -.228E+03 0.148E+03   0.137E+03 0.222E+03 -.149E+03   0.196E+01 0.605E+01 0.157E+01
   0.307E+02 0.278E+03 0.143E+03   -.186E+02 -.280E+03 -.144E+03   -.120E+02 0.244E+01 0.117E+01
   -.198E+03 -.419E+02 -.255E+03   0.206E+03 0.350E+02 0.253E+03   -.816E+01 0.686E+01 0.171E+01
   -.245E+01 -.280E+03 -.155E+03   -.311E+01 0.277E+03 0.155E+03   0.553E+01 0.353E+01 -.336E+00
   0.226E+03 -.550E+02 0.269E+03   -.227E+03 0.567E+02 -.261E+03   0.938E+00 -.172E+01 -.826E+01
   -.233E+03 -.136E+03 0.176E+03   0.232E+03 0.137E+03 -.182E+03   0.118E+01 -.209E+00 0.652E+01
   0.270E+02 0.251E+03 0.241E+03   -.225E+02 -.256E+03 -.242E+03   -.444E+01 0.523E+01 0.180E+01
   -.318E+03 0.266E+03 -.235E+03   0.319E+03 -.269E+03 0.241E+03   -.517E+00 0.284E+01 -.597E+01
   -.274E+03 0.883E+02 -.237E+03   0.273E+03 -.925E+02 0.229E+03   0.452E+00 0.418E+01 0.806E+01
   0.356E+03 -.236E+03 0.370E+03   -.356E+03 0.239E+03 -.360E+03   -.793E+00 -.330E+01 -.104E+02
   0.346E+03 -.123E+03 0.137E+03   -.335E+03 0.120E+03 -.145E+03   -.107E+02 0.293E+01 0.806E+01
   -.149E+03 -.489E+03 -.259E+03   0.140E+03 0.490E+03 0.261E+03   0.880E+01 -.115E+01 -.196E+01
   0.455E+03 0.192E+03 -.218E+03   -.461E+03 -.186E+03 0.224E+03   0.592E+01 -.563E+01 -.661E+01
   0.792E+02 -.274E+03 -.307E+03   -.788E+02 0.271E+03 0.295E+03   -.437E+00 0.267E+01 0.123E+02
   0.158E+03 0.145E+03 -.107E+03   -.160E+03 -.144E+03 0.112E+03   0.164E+01 -.124E+01 -.559E+01
   0.947E+02 0.516E+02 -.943E+02   -.920E+02 -.558E+02 0.913E+02   -.270E+01 0.436E+01 0.337E+01
   -.539E+02 -.117E+03 -.843E+02   0.584E+02 0.119E+03 0.808E+02   -.434E+01 -.159E+01 0.375E+01
   0.149E+03 -.116E+03 0.156E+03   -.153E+03 0.119E+03 -.153E+03   0.377E+01 -.312E+01 -.324E+01
   0.839E+02 -.824E+02 0.962E+02   -.845E+02 0.826E+02 -.103E+03   0.869E+00 0.497E-02 0.664E+01
   -.169E+03 0.802E+02 -.131E+03   0.169E+03 -.795E+02 0.137E+03   -.703E+00 -.765E+00 -.648E+01
   -.738E+02 0.136E+03 -.108E+03   0.697E+02 -.134E+03 0.102E+03   0.417E+01 -.138E+01 0.564E+01
   -.659E+02 0.828E+02 -.118E+03   0.651E+02 -.834E+02 0.117E+03   0.938E+00 0.268E+00 0.126E+01
   0.513E+01 0.174E+03 0.111E+03   -.448E+01 -.175E+03 -.106E+03   -.722E+00 0.104E+01 -.562E+01
   -.141E+03 -.111E+03 0.131E+03   0.138E+03 0.116E+03 -.129E+03   0.304E+01 -.468E+01 -.187E+01
   -.126E+03 -.407E+02 0.821E+02   0.127E+03 0.383E+02 -.818E+02   -.985E+00 0.245E+01 -.397E+00
   0.141E+03 0.133E+02 -.103E+03   -.136E+03 -.185E+02 0.102E+03   -.589E+01 0.542E+01 0.192E+01
   0.500E+02 -.865E+02 0.906E+02   -.480E+02 0.863E+02 -.968E+02   -.188E+01 0.551E+00 0.646E+01
   0.818E+02 0.100E+03 -.617E+02   -.801E+02 -.955E+02 0.638E+02   -.202E+01 -.484E+01 -.196E+01
   -.145E+03 0.227E+03 -.145E+03   0.184E+03 -.225E+03 0.148E+03   -.391E+02 -.160E+01 -.215E+01
   0.800E+02 0.284E+02 -.372E+03   -.731E+02 -.380E+02 0.381E+03   -.689E+01 0.959E+01 -.901E+01
   0.737E+02 0.284E+02 -.349E+03   -.545E+02 -.170E+02 0.371E+03   -.192E+02 -.114E+02 -.221E+02
   -.462E+01 -.194E+03 0.409E+03   0.197E+02 0.198E+03 -.433E+03   -.151E+02 -.416E+01 0.244E+02
   0.122E+03 0.908E+02 0.358E+03   -.125E+03 -.751E+02 -.383E+03   0.362E+01 -.159E+02 0.249E+02
   0.391E+02 -.132E+03 -.298E+03   -.157E+02 0.144E+03 0.319E+03   -.236E+02 -.117E+02 -.215E+02
   -.972E+02 -.120E+03 0.275E+03   0.119E+03 0.102E+03 -.292E+03   -.222E+02 0.186E+02 0.167E+02
   0.808E+02 -.155E+03 -.181E+03   -.513E+02 0.172E+03 0.184E+03   -.296E+02 -.177E+02 -.344E+01
   0.266E+03 -.241E+03 0.186E+03   -.286E+03 0.258E+03 -.189E+03   0.203E+02 -.177E+02 0.315E+01
   0.195E+03 -.187E+03 0.128E+03   -.210E+03 0.209E+03 -.127E+03   0.146E+02 -.217E+02 -.105E+01
   -.204E+03 -.443E+02 -.284E+03   0.210E+03 0.313E+02 0.306E+03   -.586E+01 0.127E+02 -.228E+02
   -.649E+02 -.122E+03 0.303E+03   0.862E+02 0.108E+03 -.324E+03   -.216E+02 0.146E+02 0.218E+02
   -.654E+02 0.422E+02 -.367E+03   0.461E+02 -.246E+02 0.386E+03   0.194E+02 -.176E+02 -.191E+02
   -.596E+02 0.125E+02 0.342E+03   0.350E+02 -.223E+02 -.359E+03   0.245E+02 0.984E+01 0.176E+02
   0.128E+03 0.155E+03 -.381E+03   -.147E+03 -.144E+03 0.410E+03   0.194E+02 -.113E+02 -.294E+02
   -.898E+02 0.626E+02 0.147E+03   0.690E+02 -.674E+02 -.152E+03   0.208E+02 0.489E+01 0.477E+01
   0.962E+02 0.114E+03 -.336E+03   -.113E+03 -.100E+03 0.359E+03   0.171E+02 -.141E+02 -.232E+02
   0.119E+03 0.162E+03 0.438E+03   -.123E+03 -.171E+03 -.463E+03   0.448E+01 0.905E+01 0.247E+02
   -.151E+03 -.648E+02 -.240E+03   0.149E+03 0.630E+02 0.262E+03   0.266E+01 0.172E+01 -.223E+02
   -.315E+02 -.229E+03 -.163E+03   0.260E+02 0.233E+03 0.176E+03   0.559E+01 -.395E+01 -.126E+02
   0.360E+03 0.120E+03 0.148E+03   -.384E+03 -.149E+03 -.151E+03   0.239E+02 0.288E+02 0.264E+01
   -.733E+02 0.495E+03 0.698E+02   0.916E+02 -.522E+03 -.658E+02   -.183E+02 0.268E+02 -.399E+01
   -.365E+03 -.263E+03 0.616E+02   0.372E+03 0.291E+03 -.537E+02   -.787E+01 -.275E+02 -.782E+01
   0.358E+03 -.123E+02 0.102E+03   -.384E+03 -.972E+01 -.985E+02   0.261E+02 0.220E+02 -.371E+01
   -.197E+03 0.336E+03 0.328E+02   0.231E+03 -.351E+03 -.265E+02   -.340E+02 0.151E+02 -.630E+01
   0.374E+03 -.128E+03 -.985E+02   -.398E+03 0.117E+03 0.123E+03   0.239E+02 0.113E+02 -.251E+02
   -.755E+02 0.389E+03 -.766E+02   0.982E+02 -.409E+03 0.934E+02   -.229E+02 0.197E+02 -.168E+02
   0.125E+03 -.392E+03 0.705E+02   -.150E+03 0.405E+03 -.912E+02   0.248E+02 -.130E+02 0.207E+02
   -.399E+03 0.117E+03 -.427E+01   0.425E+03 -.106E+03 -.102E+02   -.261E+02 -.115E+02 0.145E+02
   0.200E+03 -.341E+03 -.718E+02   -.236E+03 0.354E+03 0.686E+02   0.360E+02 -.133E+02 0.321E+01
   0.634E+02 -.392E+03 0.265E+02   -.904E+02 0.410E+03 -.416E+02   0.271E+02 -.178E+02 0.151E+02
   -.329E+03 -.299E+03 -.246E+03   0.343E+03 0.317E+03 0.263E+03   -.144E+02 -.179E+02 -.164E+02
   -.391E+03 0.146E+02 -.171E+02   0.419E+03 0.278E+01 0.580E+01   -.285E+02 -.175E+02 0.114E+02
   0.298E+03 0.314E+03 -.239E+02   -.305E+03 -.344E+03 0.139E+02   0.752E+01 0.295E+02 0.983E+01
   0.157E+03 0.186E+03 0.127E+03   -.160E+03 -.190E+03 -.137E+03   0.192E+01 0.371E+01 0.947E+01
   0.498E+02 0.204E+03 0.144E+03   -.718E+02 -.196E+03 -.140E+03   0.222E+02 -.790E+01 -.376E+01
   -.106E+03 -.255E+03 -.248E+03   0.115E+03 0.264E+03 0.256E+03   -.977E+01 -.950E+01 -.811E+01
   -.893E+02 -.443E+03 -.419E+03   0.940E+02 0.457E+03 0.437E+03   -.466E+01 -.142E+02 -.182E+02
   0.296E+03 0.246E+03 -.339E+03   -.323E+03 -.230E+03 0.359E+03   0.274E+02 -.158E+02 -.201E+02
   -.139E+03 0.239E+03 0.393E+03   0.127E+03 -.246E+03 -.421E+03   0.121E+02 0.728E+01 0.282E+02
   -.111E+03 -.253E+03 0.437E+03   0.118E+03 0.250E+03 -.466E+03   -.700E+01 0.245E+01 0.297E+02
   0.454E+02 0.231E+03 -.384E+03   -.527E+02 -.232E+03 0.415E+03   0.718E+01 0.100E+01 -.311E+02
   0.749E+02 0.411E+03 0.261E+03   -.767E+02 -.431E+03 -.271E+03   0.181E+01 0.203E+02 0.101E+02
   0.170E+03 0.995E+02 -.290E+03   -.185E+03 -.109E+03 0.322E+03   0.151E+02 0.955E+01 -.323E+02
   -.124E+03 -.133E+03 0.351E+03   0.140E+03 0.112E+03 -.376E+03   -.160E+02 0.208E+02 0.249E+02
   -.343E+03 -.860E+02 0.435E+03   0.362E+03 0.870E+02 -.458E+03   -.184E+02 -.111E+01 0.237E+02
   0.244E+02 -.169E+03 -.378E+03   0.311E+00 0.174E+03 0.406E+03   -.250E+02 -.579E+01 -.283E+02
   0.930E+02 0.305E+03 0.430E+03   -.100E+03 -.319E+03 -.453E+03   0.724E+01 0.146E+02 0.227E+02
   0.212E+03 -.814E+02 0.399E+03   -.202E+03 0.103E+03 -.419E+03   -.105E+02 -.219E+02 0.193E+02
   -.240E+03 0.739E+02 -.391E+03   0.231E+03 -.943E+02 0.411E+03   0.913E+01 0.205E+02 -.206E+02
   0.242E+03 -.591E+02 0.282E+03   -.240E+03 0.854E+02 -.298E+03   -.204E+01 -.268E+02 0.156E+02
   0.652E+02 0.417E+02 0.315E+03   -.471E+02 -.220E+02 -.329E+03   -.184E+02 -.200E+02 0.140E+02
   -.802E+02 -.494E+02 -.351E+03   0.645E+02 0.311E+02 0.371E+03   0.158E+02 0.186E+02 -.198E+02
   -.219E+03 0.966E+02 -.290E+03   0.219E+03 -.123E+03 0.305E+03   0.846E+00 0.265E+02 -.149E+02
   0.340E+03 -.350E+03 0.127E+03   -.361E+03 0.367E+03 -.135E+03   0.212E+02 -.167E+02 0.797E+01
   0.269E+03 -.493E+03 0.106E+03   -.278E+03 0.511E+03 -.111E+03   0.927E+01 -.176E+02 0.518E+01
   0.136E+03 0.348E+03 -.155E+03   -.135E+03 -.356E+03 0.150E+03   -.119E+01 0.869E+01 0.566E+01
   -.397E+03 0.176E+02 -.184E+03   0.413E+03 -.186E+02 0.179E+03   -.158E+02 0.986E+00 0.495E+01
   0.118E+03 0.153E+03 -.702E+02   -.122E+03 -.149E+03 0.434E+02   0.414E+01 -.368E+01 0.267E+02
   0.297E+03 0.232E+03 -.103E+03   -.319E+03 -.246E+03 0.807E+02   0.225E+02 0.141E+02 0.221E+02
   -.300E+03 -.481E+02 -.709E+02   0.317E+03 0.546E+02 0.465E+02   -.171E+02 -.650E+01 0.245E+02
   -.320E+03 -.300E+02 -.390E+02   0.335E+03 0.432E+02 0.100E+02   -.149E+02 -.132E+02 0.291E+02
   0.126E+03 -.255E+03 -.509E+02   -.133E+03 0.267E+03 0.237E+02   0.679E+01 -.116E+02 0.272E+02
   0.436E+03 0.165E+02 0.844E+02   -.452E+03 -.245E+02 -.579E+02   0.164E+02 0.801E+01 -.265E+02
   -.181E+03 0.366E+03 0.437E+02   0.189E+03 -.380E+03 -.158E+02   -.745E+01 0.145E+02 -.277E+02
   0.246E+03 0.171E+02 0.202E+03   -.255E+03 -.207E+02 -.200E+03   0.894E+01 0.362E+01 -.299E+01
   0.286E+03 0.311E+02 0.379E+01   -.315E+03 -.421E+02 -.798E+01   0.285E+02 0.110E+02 0.416E+01
   -.311E+03 0.353E+03 -.109E+03   0.328E+03 -.371E+03 0.117E+03   -.169E+02 0.178E+02 -.795E+01
   -.176E+03 0.453E+03 -.572E+02   0.183E+03 -.476E+03 0.629E+02   -.711E+01 0.233E+02 -.567E+01
   -.271E+03 -.319E+03 0.986E+02   0.284E+03 0.325E+03 -.743E+02   -.134E+02 -.600E+01 -.242E+02
   -.273E+03 -.258E+03 0.866E+02   0.294E+03 0.272E+03 -.663E+02   -.204E+02 -.139E+02 -.203E+02
   0.425E+02 -.269E+02 -.103E+03   -.513E+02 0.168E+02 0.106E+03   0.879E+01 0.102E+02 -.328E+01
 -----------------------------------------------------------------------------------------------
   -.287E+01 -.421E+01 0.904E+01   -.171E-12 0.159E-11 0.512E-12   0.303E+01 0.421E+01 -.925E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.07220      7.97552      9.84615        -0.037001      0.011107     -0.122883
     -1.35824      5.19792      7.71596         0.044278      0.026518      0.004343
     12.11401      2.90975      1.48015        -0.099341      0.048075      0.177988
      3.12420      7.82828      7.89905         0.002914      0.019626     -0.193139
      3.98023      3.97646      6.24536         0.150921     -0.021734      0.672847
     -1.30062     10.48305     10.91191        -0.058474     -0.015225     -0.010727
      8.42379      6.72377      3.12424        -0.019202     -0.023554      0.099732
      8.34592      1.53155      3.11929        -0.042810     -0.027993     -0.018313
      8.55921      9.13326     12.81247         0.145045     -0.056278     -0.089933
     -3.79836     11.52851     12.71255         0.006121     -0.004893     -0.002025
      5.50375      8.91975     12.65854         0.028300     -0.039805      0.005150
      8.49699      9.32198      1.71230        -0.017439     -0.023165      0.075426
      1.62341      2.84036      1.56952        -0.029604     -0.081819     -0.062340
     -1.43804      2.63102     12.59044         0.027069      0.015731     -0.039183
      9.84231      4.20016      3.23782        -0.096100      0.012247     -0.007621
      5.36688      1.39598      3.00257         0.053754     -0.076298      0.042287
      1.60639      5.14204     10.95495        -0.021626     -0.021021     -0.018493
      8.60219      1.30002      6.15658        -0.012648     -0.014000      0.026949
     -1.34692     10.55888      7.77508         0.052282     -0.013273     -0.008770
      5.45932      6.80206      3.17818         0.119501      0.160733      0.028263
      1.76357     10.61921     10.94081        -0.033157     -0.018743     -0.067560
     -2.79854      7.83624     10.79426         0.041360     -0.030089     -0.064913
      8.49251      6.53705      6.32692        -0.045450      0.000676      0.044446
     -1.48244      5.06348     10.86670        -0.031778     -0.137977      0.024297
      5.50628      1.42855      6.25156         0.116171     -0.068449      0.133706
      5.47567      6.64687      6.42210         0.318489      0.142213      0.101614
     -2.87989      7.80555      7.60231        -0.123956      0.026003     -0.102993
      3.82894      4.12402      3.09253         0.251322      0.154897     -0.065497
      3.19064      7.82136     11.04173        -0.051427      0.001076     -0.119695
     10.10402      4.06423      6.39000        -0.103099      0.030636     -0.013853
      2.94654      0.12026      1.83229         0.088166     -0.305777     -0.064746
      1.66640      5.16394      7.74895        -0.016003      0.303366     -0.217142
      1.80826     10.50484      7.74536         0.189230      0.112829     -0.206671
      1.81009      2.64317     12.62322         0.058765     -0.062371     -0.071722
      5.26129      9.33341      1.57477         0.046400     -0.040508      0.090215
      4.18758     11.74638     12.39023         0.172790      0.308358     -0.090905
     10.73029      0.30040      1.38675        -0.232919      0.016527      0.241798
     11.97310      1.15623      1.43388         0.071856      0.032997     -0.000424
     -1.33275      8.80153     10.85351         0.017119     -0.023875     -0.032337
     -0.06583      5.32001     11.36405         0.032752      0.008727     -0.000592
     -1.87050      6.63212      7.18560         0.013079     -0.040948      0.007575
      2.22291      6.55874      7.34725        -0.053568     -0.170294      0.069066
      6.93992      1.65858      6.71524        -0.032775     -0.018318     -0.016337
      5.01612     10.52501     12.11203        -0.018454      0.000723     -0.016011
      6.70022      9.72928      1.67690        -0.039132      0.007993     -0.013101
     -5.19291     10.53322     12.67049        -0.024758      0.003070      0.007975
      8.49772      3.10473      3.22684         0.025405      0.041835      0.001304
      4.89105      5.23065      6.76713        -0.183789     -0.296828     -0.043993
      4.72486      3.00965      2.58959        -0.155950      0.194285      0.087842
      2.36867      9.02890     11.42323         0.030979     -0.000423      0.003402
      0.36261     10.31129      7.36868        -0.144822     -0.008709     -0.011182
      9.18488      5.08091      7.08011         0.078133     -0.066910     -0.023525
      0.28694      2.55035     12.50873        -0.071237      0.001124      0.015797
      2.14647      1.34983      2.27278        -0.097738      0.211404      0.027507
      6.95090      6.53430      2.45080        -0.031020     -0.003568     -0.013860
     11.19744      3.32220      2.68221         0.132971     -0.070098     -0.122392
     -2.41101     10.97199     11.91087         0.066819     -0.050656     -0.069971
     -1.98321      3.70693     11.31066         0.025583      0.087358     -0.026563
     -2.16897      3.96373      7.06364         0.036488     -0.017990      0.018972
      4.58371      7.64741      7.20396        -0.061832      0.023411      0.029936
      4.87919      0.17461      6.81439         0.018586     -0.022052      0.020322
      4.56403      7.83067     11.64310         0.034732      0.038025      0.051620
      4.77809      8.34011      2.61433         0.006422      0.001668     -0.009799
      4.27547      0.12580      2.60609        -0.056999      0.018312     -0.019232
     -4.13262      7.62407      6.76462         0.117374      0.054561      0.057104
      2.29813      3.78245     11.71225         0.010584      0.024576     -0.004436
      2.40915      4.04298      2.59649         0.038723      0.028217      0.064623
      2.88241     11.77608     11.63637         0.006496     -0.012018      0.027163
      8.83223      8.26719      3.01243        -0.017844      0.055025     -0.030669
      2.46990     11.64141      6.99873        -0.059044     -0.078142      0.055462
      2.48865      4.13553      6.94583         0.174555     -0.105488     -0.136813
     -4.12426      8.34913     11.63916        -0.158258      0.075773      0.145028
      9.51625      0.87244      2.05568         0.229224     -0.092608     -0.165967
     -0.04962      2.98238      1.67065         0.029240      0.001245      0.005999
      0.17571     10.90609     11.38641         0.043032      0.003149      0.002908
     -2.40581      6.16994     11.25338        -0.038168      0.042295      0.012521
      0.22565      5.04706      7.22317        -0.051570      0.001247      0.018172
      2.55158      9.18641      7.27314         0.003640     -0.007566      0.039010
      4.64190      2.63228      6.83830        -0.122106      0.222460     -0.041471
      7.10241      8.51720     12.48957        -0.036020     -0.002704     -0.004310
      4.37428     10.65299      1.94935        -0.017805      0.103434     -0.030535
      2.45078      1.37186     12.13247        -0.011624      0.057235     -0.003527
      9.51389      5.71334      2.52628         0.045415     -0.061048     -0.012553
      6.85385      6.74248      7.01946        -0.209750     -0.011424     -0.065270
      6.95614      1.10117      2.46775        -0.000847      0.000594     -0.006507
     -2.18986      9.10379      7.24632        -0.009171     -0.017139     -0.000030
      2.48495      6.54316     11.41778        -0.009876     -0.002077     -0.038455
      4.36660      5.50629      2.81268        -0.236422     -0.396074      0.050957
     11.62858      1.26590     12.24924        -0.174710     -0.304557      0.043115
     -4.50065     10.63151      2.12252         0.087795      0.134649     -0.023214
      9.62610      2.64413      6.64119         0.046789      0.068033      0.013189
     11.58568      3.36022      0.04220        -0.017065      0.021076     -0.022011
     -1.56996     10.97792      9.39169         0.002609     -0.042859      0.059827
     -1.38881      4.98665      9.29719         0.005680      0.001284     -0.045886
      3.41536      7.80381      9.46700        -0.003332     -0.020298      0.286443
      5.37690      1.51836      4.76401        -0.030204      0.017182     -0.147768
      4.80469      8.94585      0.18065         0.000643      0.011393     -0.027149
      3.26363      0.21477      0.35043        -0.028441      0.015048      0.059774
     10.35002      4.40341      4.95690         0.006118     -0.004550      0.054301
      5.32193      6.92144      4.96146        -0.027532     -0.022313     -0.065171
     -3.18386      7.63018      9.06372         0.026176      0.011741      0.059028
      1.79650      4.87404      9.20132        -0.000998     -0.014210      0.287650
      3.75560      3.98650      4.68785        -0.052385      0.027183     -0.606379
      3.71680     11.65681     13.93435        -0.023377     -0.013777     -0.043013
     -4.71981      8.57409      0.11699        -0.005655      0.004183     -0.059943
      8.64868      0.82086      4.52642         0.017394      0.002115      0.026227
      2.07723     10.64855      9.21855        -0.006226      0.017124      0.187565
      2.22160      2.98373     14.05433        -0.002062      0.020504      0.091655
      8.20277      6.33396      4.69831        -0.000692     -0.000382     -0.098578
 -----------------------------------------------------------------------------------
    total drift:                                0.159047     -0.001710     -0.211503


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1004.01105042 eV

  energy  without entropy=    -1004.01105042  energy(sigma->0) =    -1004.01105042
 
 d Force =-0.9657219E-02[-0.360E-01, 0.167E-01]  d Energy =-0.9475581E-02-0.182E-03
 d Force =-0.9843313E+01[-0.100E+02,-0.964E+01]  d Ewald  =-0.8654369E+01-0.119E+01


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


    POTLOK:  cpu time      2.1782: real time      2.1841


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


 stress matrix after NEB project (eV)
     -0.98834     -0.40614      0.76508
     -0.40622     -1.06109      0.69330
      0.76580      0.69348      0.85892
  FORCES: max atom, RMS     0.689908    0.179512
  FORCE total and by dimension    1.874156    0.672847
  Stress total and by dimension    2.303004    1.061092
 Steepest descent step on ions:
 trial-energy change:    0.009476  1 .order    0.009804   -0.016937    0.036545
  (g-gl).g = 0.169E-01      g.g   = 0.169E-01  gl.gl    = 0.000E+00
 g(Force)  = 0.167E-01   g(Stress)= 0.270E-03 ortho     = 0.000E+00
 gamma     =   0.00000
 trial     =   1.00000
 opt step  =   0.32477  (harmonic =   0.31669) maximal distance =0.00227416
 next E    = -1004.023288   (d E  =  -0.00276)


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


    WAVPRE:  cpu time      0.0165: real time      0.0167
    FEWALD:  cpu time      0.0017: real time      0.0017
    GENKIN:  cpu time      0.0020: real time      0.0020

 real space projection operators:
  total allocation   :      47024.15 KBytes
  max/ min on nodes  :       1792.69       1010.53

    ORTHCH:  cpu time      0.1784: real time      0.1790
    POTLOK:  cpu time      2.1874: real time      2.1933
    EDDIAG:  cpu time      0.4950: real time      0.4962
     LOOP+:  cpu time    462.8353: real time    464.0858


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




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


    TRIAL :  cpu time      2.7998: real time      2.8077
    CORREC:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      2.8070: real time      2.8149

 eigenvalue-minimisations  :  2890
 total energy-change (2. order) : 0.1242935E-01  (-0.4423604E+00)
 number of electron     770.9999859 magnetization       1.0000000
 augmentation part      164.1597606 magnetization       0.0624938

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.78952535
  Ewald energy   TEWEN  =     -3254.43829319
  -Hartree energ DENC   =    -66383.20567120
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.02347487
  PAW double counting   =     84690.46954938   -92124.99380590
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21718.92024191
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.99862101 eV

  energy without entropy =    -1003.99862101  energy(sigma->0) =    -1003.99862101


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




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


    TRIAL :  cpu time      3.2303: real time      3.2391
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.2315: real time      3.2405

 eigenvalue-minimisations  :  3620
 total energy-change (2. order) :-0.2643374E-01  (-0.2643374E-01)
 number of electron     770.9999859 magnetization       1.0000000
 augmentation part      164.1597606 magnetization       0.0624938

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.78952535
  Ewald energy   TEWEN  =     -3254.43829319
  -Hartree energ DENC   =    -66383.20567120
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.02347487
  PAW double counting   =     84690.46954938   -92124.99380590
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21718.94667566
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02505475 eV

  energy without entropy =    -1004.02505475  energy(sigma->0) =    -1004.02505475


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




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


    TRIAL :  cpu time      3.2798: real time      3.2892
    CORREC:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      3.2810: real time      3.2905

 eigenvalue-minimisations  :  3940
 total energy-change (2. order) :-0.1074933E-02  (-0.1074933E-02)
 number of electron     770.9999859 magnetization       1.0000000
 augmentation part      164.1597606 magnetization       0.0624938

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.78952535
  Ewald energy   TEWEN  =     -3254.43829319
  -Hartree energ DENC   =    -66383.20567120
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.02347487
  PAW double counting   =     84690.46954938   -92124.99380590
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21718.94775059
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02612968 eV

  energy without entropy =    -1004.02612968  energy(sigma->0) =    -1004.02612968


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




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


    TRIAL :  cpu time      3.1612: real time      3.1698
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.1624: real time      3.1712

 eigenvalue-minimisations  :  3760
 total energy-change (2. order) :-0.8300104E-04  (-0.8299959E-04)
 number of electron     770.9999859 magnetization       1.0000000
 augmentation part      164.1597606 magnetization       0.0624938

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.78952535
  Ewald energy   TEWEN  =     -3254.43829319
  -Hartree energ DENC   =    -66383.20567120
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.02347487
  PAW double counting   =     84690.46954938   -92124.99380590
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21718.94783359
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02621268 eV

  energy without entropy =    -1004.02621268  energy(sigma->0) =    -1004.02621268


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




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


    TRIAL :  cpu time      3.4043: real time      3.4135
    CORREC:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.1489: real time      0.1492
    --------------------------------------------
      LOOP:  cpu time      3.5540: real time      3.5640

 eigenvalue-minimisations  :  3930
 total energy-change (2. order) :-0.9104609E-05  (-0.9105867E-05)
 number of electron     770.9999864 magnetization       1.0000000
 augmentation part      164.1652445 magnetization       0.0621906

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.78952535
  Ewald energy   TEWEN  =     -3254.43829319
  -Hartree energ DENC   =    -66383.20567120
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.02347487
  PAW double counting   =     84690.46954938   -92124.99380590
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21718.94784270
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02622179 eV

  energy without entropy =    -1004.02622179  energy(sigma->0) =    -1004.02622179


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




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


    POTLOK:  cpu time      0.4819: real time      0.4834
    SETDIJ:  cpu time      1.7369: real time      1.7416
    TRIAL :  cpu time      1.8660: real time      1.8712
    CORREC:  cpu time      3.0846: real time      3.0931
    CHARGE:  cpu time      0.1458: real time      0.1464
    --------------------------------------------
      LOOP:  cpu time      7.3162: real time      7.3371

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7110582E-02  (-0.4044177E-03)
 number of electron     770.9999864 magnetization       1.0000000
 augmentation part      164.1698029 magnetization       0.0622334

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.78952535
  Ewald energy   TEWEN  =     -3254.43829319
  -Hartree energ DENC   =    -66377.96053322
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.69455641
  PAW double counting   =     84705.38926497   -92140.24003942
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21723.53043371
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.01911121 eV

  energy without entropy =    -1004.01911121  energy(sigma->0) =    -1004.01911121


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




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


    POTLOK:  cpu time      0.4364: real time      0.4374
    SETDIJ:  cpu time      1.7367: real time      1.7414
    TRIAL :  cpu time      1.8953: real time      1.9008
    CORREC:  cpu time      3.1618: real time      3.1705
    CHARGE:  cpu time      0.1734: real time      0.1738
    --------------------------------------------
      LOOP:  cpu time      7.4045: real time      7.4252

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3985651E-03  (-0.2332246E-02)
 number of electron     770.9999864 magnetization       1.0000000
 augmentation part      164.1684462 magnetization       0.0620751

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.78952535
  Ewald energy   TEWEN  =     -3254.43829319
  -Hartree energ DENC   =    -66379.08532790
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.74700542
  PAW double counting   =     84705.72409650   -92140.98408872
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21722.04926884
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.01950977 eV

  energy without entropy =    -1004.01950977  energy(sigma->0) =    -1004.01950977


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




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


    POTLOK:  cpu time      0.4597: real time      0.4611
    SETDIJ:  cpu time      1.7679: real time      1.7724
    TRIAL :  cpu time      1.8680: real time      1.8735
    CORREC:  cpu time      3.1518: real time      3.1605
    CHARGE:  cpu time      0.1462: real time      0.1467
    --------------------------------------------
      LOOP:  cpu time      7.3948: real time      7.4154

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2341479E-02  (-0.3335364E-03)
 number of electron     770.9999864 magnetization       1.0000000
 augmentation part      164.1714635 magnetization       0.0620905

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.78952535
  Ewald energy   TEWEN  =     -3254.43829319
  -Hartree energ DENC   =    -66380.91813032
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.89148559
  PAW double counting   =     84699.77715800   -92134.49876341
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21720.90167487
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02185125 eV

  energy without entropy =    -1004.02185125  energy(sigma->0) =    -1004.02185125


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




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


    POTLOK:  cpu time      0.4364: real time      0.4376
    SETDIJ:  cpu time      1.7774: real time      1.7821
    TRIAL :  cpu time      1.8319: real time      1.8364
    CORREC:  cpu time      3.0893: real time      3.0969
    CHARGE:  cpu time      0.1761: real time      0.1766
    --------------------------------------------
      LOOP:  cpu time      7.3119: real time      7.3307

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3437121E-03  (-0.1911386E-03)
 number of electron     770.9999864 magnetization       1.0000000
 augmentation part      164.1741307 magnetization       0.0620926

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.78952535
  Ewald energy   TEWEN  =     -3254.43829319
  -Hartree energ DENC   =    -66381.17231525
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.90798212
  PAW double counting   =     84699.16506092   -92133.96949015
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21720.58150637
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02219496 eV

  energy without entropy =    -1004.02219496  energy(sigma->0) =    -1004.02219496


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




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


    POTLOK:  cpu time      0.5020: real time      0.5032
    SETDIJ:  cpu time      1.7567: real time      1.7612
    TRIAL :  cpu time      1.8429: real time      1.8482
    CORREC:  cpu time      3.0686: real time      3.0771
    CHARGE:  cpu time      0.1452: real time      0.1456
    --------------------------------------------
      LOOP:  cpu time      7.3162: real time      7.3364

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2000980E-03  (-0.3624045E-03)
 number of electron     770.9999864 magnetization       1.0000000
 augmentation part      164.1767675 magnetization       0.0619919

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.78952535
  Ewald energy   TEWEN  =     -3254.43829319
  -Hartree energ DENC   =    -66381.08546280
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.90342665
  PAW double counting   =     84698.91259476   -92133.78010696
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21720.60092048
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02239506 eV

  energy without entropy =    -1004.02239506  energy(sigma->0) =    -1004.02239506


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




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


    POTLOK:  cpu time      0.4383: real time      0.4398
    SETDIJ:  cpu time      1.7596: real time      1.7642
    TRIAL :  cpu time      1.8473: real time      1.8526
    CORREC:  cpu time      3.1035: real time      3.1120
    CHARGE:  cpu time      0.1483: real time      0.1488
    --------------------------------------------
      LOOP:  cpu time      7.2982: real time      7.3187

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3638492E-03  (-0.1060316E-03)
 number of electron     770.9999864 magnetization       1.0000000
 augmentation part      164.1756790 magnetization       0.0620357

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.78952535
  Ewald energy   TEWEN  =     -3254.43829319
  -Hartree energ DENC   =    -66380.48956626
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.87028934
  PAW double counting   =     84698.67331206   -92133.53440960
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.17045821
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02275891 eV

  energy without entropy =    -1004.02275891  energy(sigma->0) =    -1004.02275891


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




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


    POTLOK:  cpu time      0.4568: real time      0.4581
    SETDIJ:  cpu time      1.7787: real time      1.7836
    TRIAL :  cpu time      1.9165: real time      1.9221
    CORREC:  cpu time      3.2403: real time      3.2492
    CHARGE:  cpu time      0.1462: real time      0.1465
    --------------------------------------------
      LOOP:  cpu time      7.5395: real time      7.5607

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8907214E-04  (-0.1345770E-03)
 number of electron     770.9999864 magnetization       1.0000000
 augmentation part      164.1688170 magnetization       0.0620421

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.78952535
  Ewald energy   TEWEN  =     -3254.43829319
  -Hartree energ DENC   =    -66380.54510571
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.86960542
  PAW double counting   =     84698.99941023   -92133.88230315
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.09252854
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02284798 eV

  energy without entropy =    -1004.02284798  energy(sigma->0) =    -1004.02284798


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




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


    POTLOK:  cpu time      0.4368: real time      0.4380
    SETDIJ:  cpu time      1.7910: real time      1.7957
    TRIAL :  cpu time      1.8289: real time      1.8342
    CORREC:  cpu time      3.0841: real time      3.0927
    CHARGE:  cpu time      0.1499: real time      0.1503
    --------------------------------------------
      LOOP:  cpu time      7.2918: real time      7.3123

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1121081E-03  (-0.9031334E-04)
 number of electron     770.9999864 magnetization       1.0000000
 augmentation part      164.1636756 magnetization       0.0620109

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.78952535
  Ewald energy   TEWEN  =     -3254.43829319
  -Hartree energ DENC   =    -66380.43331056
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.86307716
  PAW double counting   =     84699.25932220   -92133.93059545
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.40952720
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02296009 eV

  energy without entropy =    -1004.02296009  energy(sigma->0) =    -1004.02296009


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




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


    POTLOK:  cpu time      0.4896: real time      0.4911
    SETDIJ:  cpu time      1.7279: real time      1.7327
    TRIAL :  cpu time      1.8758: real time      1.8810
    CORREC:  cpu time      3.0633: real time      3.0720
    CHARGE:  cpu time      0.1461: real time      0.1464
    --------------------------------------------
      LOOP:  cpu time      7.3039: real time      7.3244

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8235936E-04  (-0.5370349E-04)
 number of electron     770.9999864 magnetization       1.0000000
 augmentation part      164.1625778 magnetization       0.0620170

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.78952535
  Ewald energy   TEWEN  =     -3254.43829319
  -Hartree energ DENC   =    -66380.33325716
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.85899932
  PAW double counting   =     84699.26724386   -92133.78011762
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.66398462
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02304245 eV

  energy without entropy =    -1004.02304245  energy(sigma->0) =    -1004.02304245


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




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


    POTLOK:  cpu time      0.4380: real time      0.4390
    SETDIJ:  cpu time      1.7368: real time      1.7415
    TRIAL :  cpu time      1.8327: real time      1.8382
    CORREC:  cpu time     12.7179: real time     12.7533
    CHARGE:  cpu time      0.1454: real time      0.1460
    --------------------------------------------
      LOOP:  cpu time     16.8717: real time     16.9193

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5874166E-04  (-0.9990389E-03)
 number of electron     770.9999864 magnetization       1.0000000
 augmentation part      164.1684687 magnetization       0.0614630

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.78952535
  Ewald energy   TEWEN  =     -3254.43829319
  -Hartree energ DENC   =    -66380.47840932
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.86511124
  PAW double counting   =     84699.35972214   -92133.93096005
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.46663897
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02310119 eV

  energy without entropy =    -1004.02310119  energy(sigma->0) =    -1004.02310119


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




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


    POTLOK:  cpu time      0.4382: real time      0.4393
    SETDIJ:  cpu time      1.7288: real time      1.7336
    TRIAL :  cpu time      1.8287: real time      1.8342
    CORREC:  cpu time      3.0802: real time      3.0890
    CHARGE:  cpu time      0.1501: real time      0.1505
    --------------------------------------------
      LOOP:  cpu time      7.2269: real time      7.2477

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1830342E-02  (-0.1562320E-02)
 number of electron     770.9999864 magnetization       1.0000000
 augmentation part      164.1672146 magnetization       0.0616628

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.78952535
  Ewald energy   TEWEN  =     -3254.43829319
  -Hartree energ DENC   =    -66380.51647408
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.87544834
  PAW double counting   =     84696.72297098   -92131.98633428
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21720.74495557
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02127085 eV

  energy without entropy =    -1004.02127085  energy(sigma->0) =    -1004.02127085


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




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


    POTLOK:  cpu time      0.4474: real time      0.4485
    SETDIJ:  cpu time      1.7314: real time      1.7362
    TRIAL :  cpu time      1.8611: real time      1.8665
    CORREC:  cpu time      3.0877: real time      3.0964
    CHARGE:  cpu time      0.1460: real time      0.1464
    --------------------------------------------
      LOOP:  cpu time      7.2743: real time      7.2951

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1525344E-02  (-0.2619819E-03)
 number of electron     770.9999864 magnetization       1.0000000
 augmentation part      164.1639090 magnetization       0.0617660

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.78952535
  Ewald energy   TEWEN  =     -3254.43829319
  -Hartree energ DENC   =    -66380.72230453
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.88282899
  PAW double counting   =     84696.96281545   -92132.17044525
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21720.60376462
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02279619 eV

  energy without entropy =    -1004.02279619  energy(sigma->0) =    -1004.02279619


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




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


    POTLOK:  cpu time      0.4370: real time      0.4384
    SETDIJ:  cpu time      1.7395: real time      1.7440
    TRIAL :  cpu time      1.8619: real time      1.8673
    CORREC:  cpu time      3.1476: real time      3.1564
    CHARGE:  cpu time      0.1613: real time      0.1618
    --------------------------------------------
      LOOP:  cpu time      7.3481: real time      7.3691

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2219858E-03  (-0.1761538E-03)
 number of electron     770.9999864 magnetization       1.0000000
 augmentation part      164.1591911 magnetization       0.0618670

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.78952535
  Ewald energy   TEWEN  =     -3254.43829319
  -Hartree energ DENC   =    -66380.63061337
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.87833365
  PAW double counting   =     84696.90245435   -92131.85887658
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21720.94238999
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02301818 eV

  energy without entropy =    -1004.02301818  energy(sigma->0) =    -1004.02301818


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




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


    POTLOK:  cpu time      0.5095: real time      0.5109
    SETDIJ:  cpu time      1.7512: real time      1.7560
    TRIAL :  cpu time      1.8612: real time      1.8668
    CORREC:  cpu time      3.1102: real time      3.1189
    CHARGE:  cpu time      0.1460: real time      0.1463
    --------------------------------------------
      LOOP:  cpu time      7.3789: real time      7.4001

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1224633E-03  (-0.7181555E-04)
 number of electron     770.9999864 magnetization       1.0000000
 augmentation part      164.1582805 magnetization       0.0618665

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.78952535
  Ewald energy   TEWEN  =     -3254.43829319
  -Hartree energ DENC   =    -66380.49781695
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.87155315
  PAW double counting   =     84696.84887915   -92131.42399598
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.44983377
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02314064 eV

  energy without entropy =    -1004.02314064  energy(sigma->0) =    -1004.02314064


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




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


    POTLOK:  cpu time      0.4377: real time      0.4387
    SETDIJ:  cpu time      1.7545: real time      1.7593
    TRIAL :  cpu time      1.8305: real time      1.8359
    CORREC:  cpu time      3.0785: real time      3.0871
    CHARGE:  cpu time      0.1591: real time      0.1594
    --------------------------------------------
      LOOP:  cpu time      7.2610: real time      7.2817

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3739429E-04  (-0.4213658E-04)
 number of electron     770.9999864 magnetization       1.0000000
 augmentation part      164.1585013 magnetization       0.0618028

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.78952535
  Ewald energy   TEWEN  =     -3254.43829319
  -Hartree energ DENC   =    -66380.54717662
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.87284317
  PAW double counting   =     84696.95623247   -92131.42617849
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.50697233
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02317804 eV

  energy without entropy =    -1004.02317804  energy(sigma->0) =    -1004.02317804


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




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


    POTLOK:  cpu time      0.4784: real time      0.4799
    SETDIJ:  cpu time      1.7581: real time      1.7628
    TRIAL :  cpu time      1.8764: real time      1.8818
    CORREC:  cpu time      3.1351: real time      3.1441
    CHARGE:  cpu time      0.1465: real time      0.1471
    --------------------------------------------
      LOOP:  cpu time      7.3954: real time      7.4168

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2587817E-04  (-0.3301577E-04)
 number of electron     770.9999864 magnetization       1.0000000
 augmentation part      164.1600226 magnetization       0.0617540

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.78952535
  Ewald energy   TEWEN  =     -3254.43829319
  -Hartree energ DENC   =    -66380.53996342
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.87270258
  PAW double counting   =     84696.97011038   -92131.38597956
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.56814765
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02320391 eV

  energy without entropy =    -1004.02320391  energy(sigma->0) =    -1004.02320391


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




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


    POTLOK:  cpu time      0.4392: real time      0.4402
    SETDIJ:  cpu time      1.7794: real time      1.7842
    TRIAL :  cpu time      1.8489: real time      1.8535
    CORREC:  cpu time      3.0981: real time      3.1057
    CHARGE:  cpu time      0.1530: real time      0.1533
    --------------------------------------------
      LOOP:  cpu time      7.3194: real time      7.3381

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2707160E-04  (-0.1950001E-04)
 number of electron     770.9999864 magnetization       1.0000000
 augmentation part      164.1609058 magnetization       0.0617896

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.78952535
  Ewald energy   TEWEN  =     -3254.43829319
  -Hartree energ DENC   =    -66380.57710431
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.87512661
  PAW double counting   =     84697.02008857   -92131.46062138
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.50879424
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02323099 eV

  energy without entropy =    -1004.02323099  energy(sigma->0) =    -1004.02323099


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




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


    POTLOK:  cpu time      0.4489: real time      0.4500
    SETDIJ:  cpu time      1.7708: real time      1.7750
    TRIAL :  cpu time      1.8769: real time      1.8816
    CORREC:  cpu time      3.1518: real time      3.1595
    CHARGE:  cpu time      0.1460: real time      0.1464
    --------------------------------------------
      LOOP:  cpu time      7.3955: real time      7.4137

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2076178E-04  (-0.6383630E-04)
 number of electron     770.9999864 magnetization       1.0000000
 augmentation part      164.1634864 magnetization       0.0619088

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.78952535
  Ewald energy   TEWEN  =     -3254.43829319
  -Hartree energ DENC   =    -66380.67144372
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.87940221
  PAW double counting   =     84697.14542727   -92131.65119558
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.35351569
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02325175 eV

  energy without entropy =    -1004.02325175  energy(sigma->0) =    -1004.02325175


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




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


    POTLOK:  cpu time      0.4390: real time      0.4400
    SETDIJ:  cpu time      1.7644: real time      1.7686
    TRIAL :  cpu time      1.8287: real time      1.8333
    CORREC:  cpu time      3.1142: real time      3.1218
    CHARGE:  cpu time      0.1545: real time      0.1548
    --------------------------------------------
      LOOP:  cpu time      7.3014: real time      7.3196

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6573551E-05  (-0.6448316E-04)
 number of electron     770.9999864 magnetization       1.0000000
 augmentation part      164.1639717 magnetization       0.0618377

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.78952535
  Ewald energy   TEWEN  =     -3254.43829319
  -Hartree energ DENC   =    -66380.74164475
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.88658535
  PAW double counting   =     84697.38585462   -92132.01304458
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.16908272
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02325832 eV

  energy without entropy =    -1004.02325832  energy(sigma->0) =    -1004.02325832


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




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


    POTLOK:  cpu time      0.4978: real time      0.4989
    SETDIJ:  cpu time      1.7806: real time      1.7848
    TRIAL :  cpu time      1.8392: real time      1.8438
    CORREC:  cpu time      3.0754: real time      3.0830
    CHARGE:  cpu time      0.1460: real time      0.1463
    --------------------------------------------
      LOOP:  cpu time      7.3399: real time      7.3580

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5835007E-04  (-0.1501759E-04)
 number of electron     770.9999864 magnetization       1.0000000
 augmentation part      164.1629025 magnetization       0.0617790

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.78952535
  Ewald energy   TEWEN  =     -3254.43829319
  -Hartree energ DENC   =    -66380.93888780
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.89366634
  PAW double counting   =     84697.64553911   -92132.33955072
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21720.91215737
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02331667 eV

  energy without entropy =    -1004.02331667  energy(sigma->0) =    -1004.02331667


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




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


    POTLOK:  cpu time      0.4363: real time      0.4373
    SETDIJ:  cpu time      1.7396: real time      1.7437
    TRIAL :  cpu time      1.8330: real time      1.8376
    CORREC:  cpu time      3.1026: real time      3.1102
    CHARGE:  cpu time      0.1489: real time      0.1492
    --------------------------------------------
      LOOP:  cpu time      7.2615: real time      7.2792

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1168317E-04  (-0.2322687E-05)
 number of electron     770.9999864 magnetization       1.0000000
 augmentation part      164.1625231 magnetization       0.0617671

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.78952535
  Ewald energy   TEWEN  =     -3254.43829319
  -Hartree energ DENC   =    -66380.84739726
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.88957840
  PAW double counting   =     84697.58521679   -92132.19723047
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.08156957
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02332835 eV

  energy without entropy =    -1004.02332835  energy(sigma->0) =    -1004.02332835


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




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


    POTLOK:  cpu time      0.4543: real time      0.4554
    SETDIJ:  cpu time      1.7285: real time      1.7325
    TRIAL :  cpu time      1.9821: real time      1.9870
    CORREC:  cpu time      3.1791: real time      3.1869
    CHARGE:  cpu time      0.1458: real time      0.1461
    --------------------------------------------
      LOOP:  cpu time      7.4907: real time      7.5092

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3332389E-07  (-0.1016050E-05)
 number of electron     770.9999864 magnetization       1.0000000
 augmentation part      164.1624198 magnetization       0.0617648

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.78952535
  Ewald energy   TEWEN  =     -3254.43829319
  -Hartree energ DENC   =    -66380.82258598
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.88830547
  PAW double counting   =     84697.58456332   -92132.16864408
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.13304089
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02332839 eV

  energy without entropy =    -1004.02332839  energy(sigma->0) =    -1004.02332839


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




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


    POTLOK:  cpu time      0.4379: real time      0.4389
    SETDIJ:  cpu time      1.7461: real time      1.7502
    TRIAL :  cpu time      1.8253: real time      1.8298
    CORREC:  cpu time      3.0727: real time      3.0802
    CHARGE:  cpu time      0.1475: real time      0.1478
    --------------------------------------------
      LOOP:  cpu time      7.2305: real time      7.2482

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3293680E-06  (-0.7523473E-06)
 number of electron     770.9999864 magnetization       1.0000000
 augmentation part      164.1622880 magnetization       0.0617645

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.78952535
  Ewald energy   TEWEN  =     -3254.43829319
  -Hartree energ DENC   =    -66380.82379996
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.88814872
  PAW double counting   =     84697.60575352   -92132.18348882
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.13801528
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02332806 eV

  energy without entropy =    -1004.02332806  energy(sigma->0) =    -1004.02332806


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




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


    POTLOK:  cpu time      0.4981: real time      0.4992
    SETDIJ:  cpu time      1.7740: real time      1.7782
    TRIAL :  cpu time      1.8923: real time      1.8970
    CORREC:  cpu time      3.0668: real time      3.0743
    CHARGE:  cpu time      0.1459: real time      0.1463
    --------------------------------------------
      LOOP:  cpu time      7.3779: real time      7.3962

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2701563E-06  (-0.6315954E-06)
 number of electron     770.9999864 magnetization       1.0000000
 augmentation part      164.1621967 magnetization       0.0617635

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.78952535
  Ewald energy   TEWEN  =     -3254.43829319
  -Hartree energ DENC   =    -66380.81428861
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.88760422
  PAW double counting   =     84697.61367183   -92132.18135800
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.15703099
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02332779 eV

  energy without entropy =    -1004.02332779  energy(sigma->0) =    -1004.02332779


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




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


    POTLOK:  cpu time      0.4398: real time      0.4408
    SETDIJ:  cpu time      1.7469: real time      1.7510
    TRIAL :  cpu time      1.8299: real time      1.8344
    CORREC:  cpu time      3.1388: real time      3.1465
    CHARGE:  cpu time      0.1569: real time      0.1573
    --------------------------------------------
      LOOP:  cpu time      7.3130: real time      7.3340

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2167799E-06  (-0.5927936E-06)
 number of electron     770.9999864 magnetization       1.0000000
 augmentation part      164.1621193 magnetization       0.0617624

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.78952535
  Ewald energy   TEWEN  =     -3254.43829319
  -Hartree energ DENC   =    -66380.80815281
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.88721232
  PAW double counting   =     84697.62426276   -92132.18501549
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.16970811
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02332757 eV

  energy without entropy =    -1004.02332757  energy(sigma->0) =    -1004.02332757


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




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


    POTLOK:  cpu time      0.4626: real time      0.4637
    SETDIJ:  cpu time      1.7447: real time      1.7488
    TRIAL :  cpu time      1.9283: real time      1.9346
    CORREC:  cpu time      3.1738: real time      3.1826
    CHARGE:  cpu time      0.1457: real time      0.1461
    --------------------------------------------
      LOOP:  cpu time      7.4562: real time      7.4768

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1067529E-06  (-0.5893737E-06)
 number of electron     770.9999864 magnetization       1.0000000
 augmentation part      164.1620574 magnetization       0.0617610

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.78952535
  Ewald energy   TEWEN  =     -3254.43829319
  -Hartree energ DENC   =    -66380.80189217
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.88682668
  PAW double counting   =     84697.63476397   -92132.18941013
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.18168957
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02332746 eV

  energy without entropy =    -1004.02332746  energy(sigma->0) =    -1004.02332746


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




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


    POTLOK:  cpu time      0.4380: real time      0.4394
    SETDIJ:  cpu time      1.7595: real time      1.7641
    TRIAL :  cpu time      1.8283: real time      1.8335
    CORREC:  cpu time      3.1075: real time      3.1156
    CHARGE:  cpu time      0.1452: real time      0.1455
    --------------------------------------------
      LOOP:  cpu time      7.2794: real time      7.2994

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2546585E-07  (-0.6198545E-06)
 number of electron     770.9999864 magnetization       1.0000000
 augmentation part      164.1620041 magnetization       0.0617594

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.78952535
  Ewald energy   TEWEN  =     -3254.43829319
  -Hartree energ DENC   =    -66380.79641031
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.88647645
  PAW double counting   =     84697.64688528   -92132.19651239
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.19184029
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02332749 eV

  energy without entropy =    -1004.02332749  energy(sigma->0) =    -1004.02332749


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




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


    POTLOK:  cpu time      0.4821: real time      0.4832
    SETDIJ:  cpu time      1.7460: real time      1.7501
    TRIAL :  cpu time      1.8891: real time      1.8938
    CORREC:  cpu time      3.1097: real time      3.1173
    CHARGE:  cpu time      0.1536: real time      0.1540
    --------------------------------------------
      LOOP:  cpu time      7.3815: real time      7.3997

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2069864E-06  (-0.6534274E-06)
 number of electron     770.9999864 magnetization       1.0000000
 augmentation part      164.1619650 magnetization       0.0617576

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.78952535
  Ewald energy   TEWEN  =     -3254.43829319
  -Hartree energ DENC   =    -66380.79069967
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.88611676
  PAW double counting   =     84697.66044418   -92132.20551302
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.20174971
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02332770 eV

  energy without entropy =    -1004.02332770  energy(sigma->0) =    -1004.02332770


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




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


    POTLOK:  cpu time      0.4618: real time      0.4629
    SETDIJ:  cpu time      1.7677: real time      1.7718
    TRIAL :  cpu time      1.8224: real time      1.8270
    CORREC:  cpu time      3.0617: real time      3.0691
    CHARGE:  cpu time      0.1456: real time      0.1459
    --------------------------------------------
      LOOP:  cpu time      7.2604: real time      7.2781

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3787718E-06  (-0.6966718E-06)
 number of electron     770.9999864 magnetization       1.0000000
 augmentation part      164.1619285 magnetization       0.0617561

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.78952535
  Ewald energy   TEWEN  =     -3254.43829319
  -Hartree energ DENC   =    -66380.78581213
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.88578853
  PAW double counting   =     84697.67688516   -92132.21841371
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.20984969
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02332808 eV

  energy without entropy =    -1004.02332808  energy(sigma->0) =    -1004.02332808


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




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


    POTLOK:  cpu time      0.4432: real time      0.4443
    SETDIJ:  cpu time      1.8002: real time      1.8044
    TRIAL :  cpu time      2.0285: real time      2.0335
    CORREC:  cpu time      3.2654: real time      3.2733
    CHARGE:  cpu time      0.1453: real time      0.1456
    --------------------------------------------
      LOOP:  cpu time      7.6836: real time      7.7023

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5568872E-06  (-0.6397411E-06)
 number of electron     770.9999864 magnetization       1.0000000
 augmentation part      164.1619293 magnetization       0.0617544

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.78952535
  Ewald energy   TEWEN  =     -3254.43829319
  -Hartree energ DENC   =    -66380.77965709
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.88540945
  PAW double counting   =     84697.69435665   -92132.23225403
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.21925738
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02332863 eV

  energy without entropy =    -1004.02332863  energy(sigma->0) =    -1004.02332863


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




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


    POTLOK:  cpu time      0.4395: real time      0.4405
    SETDIJ:  cpu time      1.7454: real time      1.7496
    TRIAL :  cpu time      1.8631: real time      1.8678
    CORREC:  cpu time      3.1473: real time      3.1550
    CHARGE:  cpu time      0.1456: real time      0.1460
    --------------------------------------------
      LOOP:  cpu time      7.3418: real time      7.3600

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5279726E-06  (-0.8690981E-06)
 number of electron     770.9999864 magnetization       1.0000000
 augmentation part      164.1618278 magnetization       0.0617568

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.78952535
  Ewald energy   TEWEN  =     -3254.43829319
  -Hartree energ DENC   =    -66380.77909101
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.88526330
  PAW double counting   =     84697.71728102   -92132.25492381
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.21993242
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02332916 eV

  energy without entropy =    -1004.02332916  energy(sigma->0) =    -1004.02332916


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




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


    POTLOK:  cpu time      0.4470: real time      0.4481
    SETDIJ:  cpu time      1.7563: real time      1.7604
    TRIAL :  cpu time      1.8858: real time      1.8904
    CORREC:  cpu time      3.0976: real time      3.1051
    CHARGE:  cpu time      0.1487: real time      0.1491
    --------------------------------------------
      LOOP:  cpu time      7.3361: real time      7.3543

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9953219E-06  (-0.3899433E-06)
 number of electron     770.9999864 magnetization       1.0000000
 augmentation part      164.1619303 magnetization       0.0617528

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.78952535
  Ewald energy   TEWEN  =     -3254.43829319
  -Hartree energ DENC   =    -66380.75796090
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.88429074
  PAW double counting   =     84697.72522340   -92132.25232464
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.25063252
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02333016 eV

  energy without entropy =    -1004.02333016  energy(sigma->0) =    -1004.02333016


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




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


    POTLOK:  cpu time      0.4503: real time      0.4514
    SETDIJ:  cpu time      1.7524: real time      1.7566
    TRIAL :  cpu time      1.8224: real time      1.8269
    CORREC:  cpu time      3.0693: real time      3.0768
    CHARGE:  cpu time      0.1456: real time      0.1460
    --------------------------------------------
      LOOP:  cpu time      7.2410: real time      7.2590

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1503940E-06  (-0.9773169E-06)
 number of electron     770.9999864 magnetization       1.0000000
 augmentation part      164.1619617 magnetization       0.0617500

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.78952535
  Ewald energy   TEWEN  =     -3254.43829319
  -Hartree energ DENC   =    -66380.77671484
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.88497764
  PAW double counting   =     84697.75465665   -92132.29156457
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.22275896
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02333031 eV

  energy without entropy =    -1004.02333031  energy(sigma->0) =    -1004.02333031


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




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


    POTLOK:  cpu time      0.4405: real time      0.4416
    SETDIJ:  cpu time      1.7880: real time      1.7922
    TRIAL :  cpu time      1.9196: real time      1.9243
    CORREC:  cpu time      3.4416: real time      3.4500
    CHARGE:  cpu time      0.1460: real time      0.1464
    --------------------------------------------
      LOOP:  cpu time      7.7366: real time      7.7557

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1113061E-05  (-0.7489246E-06)
 number of electron     770.9999864 magnetization       1.0000000
 augmentation part      164.1618203 magnetization       0.0617548

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.78952535
  Ewald energy   TEWEN  =     -3254.43829319
  -Hartree energ DENC   =    -66380.77894848
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.88486292
  PAW double counting   =     84697.80207794   -92132.34104795
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.21834961
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02333142 eV

  energy without entropy =    -1004.02333142  energy(sigma->0) =    -1004.02333142


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




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


    POTLOK:  cpu time      0.4386: real time      0.4396
    SETDIJ:  cpu time      1.7367: real time      1.7408
    TRIAL :  cpu time      1.8231: real time      1.8277
    CORREC:  cpu time      3.0911: real time      3.0987
    CHARGE:  cpu time      0.1455: real time      0.1458
    --------------------------------------------
      LOOP:  cpu time      7.2356: real time      7.2537

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8654897E-06  (-0.5759263E-06)
 number of electron     770.9999864 magnetization       1.0000000
 augmentation part      164.1618980 magnetization       0.0617515

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.78952535
  Ewald energy   TEWEN  =     -3254.43829319
  -Hartree energ DENC   =    -66380.75129288
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.88375907
  PAW double counting   =     84697.78077180   -92132.30581562
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.25882842
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02333228 eV

  energy without entropy =    -1004.02333228  energy(sigma->0) =    -1004.02333228


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




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


    POTLOK:  cpu time      0.4422: real time      0.4433
    SETDIJ:  cpu time      1.7575: real time      1.7616
    TRIAL :  cpu time      1.8575: real time      1.8621
    CORREC:  cpu time      3.1780: real time      3.1857
    CHARGE:  cpu time      0.1742: real time      0.1746
    --------------------------------------------
      LOOP:  cpu time      7.4099: real time      7.4284

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5469046E-06  (-0.4717739E-06)
 number of electron     770.9999864 magnetization       1.0000000
 augmentation part      164.1618760 magnetization       0.0617509

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.78952535
  Ewald energy   TEWEN  =     -3254.43829319
  -Hartree energ DENC   =    -66380.76401122
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.88414311
  PAW double counting   =     84697.82220833   -92132.35427712
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.23946971
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02333283 eV

  energy without entropy =    -1004.02333283  energy(sigma->0) =    -1004.02333283


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




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


    POTLOK:  cpu time      0.4658: real time      0.4669
    SETDIJ:  cpu time      1.7491: real time      1.7532
    TRIAL :  cpu time      1.8265: real time      1.8311
    CORREC:  cpu time      3.0546: real time      3.0621
    CHARGE:  cpu time      0.1497: real time      0.1500
    --------------------------------------------
      LOOP:  cpu time      7.2464: real time      7.2645

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4632748E-06  (-0.4646151E-06)
 number of electron     770.9999864 magnetization       1.0000000
 augmentation part      164.1618958 magnetization       0.0617481

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.78952535
  Ewald energy   TEWEN  =     -3254.43829319
  -Hartree energ DENC   =    -66380.75928887
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.88390985
  PAW double counting   =     84697.82888891   -92132.35872556
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.24619138
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02333330 eV

  energy without entropy =    -1004.02333330  energy(sigma->0) =    -1004.02333330


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




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


    POTLOK:  cpu time      0.4540: real time      0.4550
    SETDIJ:  cpu time      1.7394: real time      1.7435
    TRIAL :  cpu time      1.8914: real time      1.9008
    CORREC:  cpu time      3.3506: real time      3.3619
    CHARGE:  cpu time      0.1456: real time      0.1460
    --------------------------------------------
      LOOP:  cpu time      7.5817: real time      7.6084

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4948815E-06  (-0.4628942E-06)
 number of electron     770.9999864 magnetization       1.0000000
 augmentation part      164.1618648 magnetization       0.0617482

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.78952535
  Ewald energy   TEWEN  =     -3254.43829319
  -Hartree energ DENC   =    -66380.76165100
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.88389960
  PAW double counting   =     84697.85874110   -92132.39022714
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.24217012
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02333379 eV

  energy without entropy =    -1004.02333379  energy(sigma->0) =    -1004.02333379


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




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


    POTLOK:  cpu time      0.4383: real time      0.4397
    SETDIJ:  cpu time      1.7306: real time      1.7352
    TRIAL :  cpu time      1.8239: real time      1.8291
    CORREC:  cpu time      3.0684: real time      3.0770
    CHARGE:  cpu time      0.1458: real time      0.1464
    --------------------------------------------
      LOOP:  cpu time      7.2080: real time      7.2285

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4708854E-06  (-0.8134267E-06)
 number of electron     770.9999864 magnetization       1.0000000
 augmentation part      164.1619162 magnetization       0.0617441

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.78952535
  Ewald energy   TEWEN  =     -3254.43829319
  -Hartree energ DENC   =    -66380.75519215
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.88360073
  PAW double counting   =     84697.86723548   -92132.39562203
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.25143005
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02333426 eV

  energy without entropy =    -1004.02333426  energy(sigma->0) =    -1004.02333426


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




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


    POTLOK:  cpu time      0.4479: real time      0.4492
    SETDIJ:  cpu time      1.8392: real time      1.8442
    TRIAL :  cpu time      1.8932: real time      1.8987
    CORREC:  cpu time      3.0964: real time      3.1052
    CHARGE:  cpu time      0.1757: real time      0.1761
    --------------------------------------------
      LOOP:  cpu time      7.4531: real time      7.4745

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1041000E-05  (-0.5324683E-06)
 number of electron     770.9999864 magnetization       1.0000000
 augmentation part      164.1618149 magnetization       0.0617437

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.78952535
  Ewald energy   TEWEN  =     -3254.43829319
  -Hartree energ DENC   =    -66380.76372261
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.88375705
  PAW double counting   =     84697.92781828   -92132.46095599
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.23830580
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02333530 eV

  energy without entropy =    -1004.02333530  energy(sigma->0) =    -1004.02333530


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




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


    POTLOK:  cpu time      0.4681: real time      0.4694
    SETDIJ:  cpu time      1.7549: real time      1.7596
    TRIAL :  cpu time      1.8425: real time      1.8479
    CORREC:  cpu time      3.0973: real time      3.1059
    CHARGE:  cpu time      0.1703: real time      0.1707
    --------------------------------------------
      LOOP:  cpu time      7.3341: real time      7.3548

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5252950E-06  (-0.2888880E-06)
 number of electron     770.9999864 magnetization       1.0000000
 augmentation part      164.1618722 magnetization       0.0617428

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.78952535
  Ewald energy   TEWEN  =     -3254.43829319
  -Hartree energ DENC   =    -66380.74498513
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.88299611
  PAW double counting   =     84697.91635847   -92132.43988380
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.26589524
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02333583 eV

  energy without entropy =    -1004.02333583  energy(sigma->0) =    -1004.02333583


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




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


    POTLOK:  cpu time      0.4531: real time      0.4546
    SETDIJ:  cpu time      1.7991: real time      1.8039
    TRIAL :  cpu time      1.9493: real time      1.9547
    CORREC:  cpu time      3.2036: real time      3.2126
    CHARGE:  cpu time      0.1714: real time      0.1718
    --------------------------------------------
      LOOP:  cpu time      7.5776: real time      7.5989

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2119050E-06  (-0.1949562E-06)
 number of electron     770.9999864 magnetization       1.0000000
 augmentation part      164.1619190 magnetization       0.0617414

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.78952535
  Ewald energy   TEWEN  =     -3254.43829319
  -Hartree energ DENC   =    -66380.75578226
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.88340743
  PAW double counting   =     84697.93218317   -92132.46120354
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.25001461
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02333604 eV

  energy without entropy =    -1004.02333604  energy(sigma->0) =    -1004.02333604


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




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


    POTLOK:  cpu time      0.4414: real time      0.4424
    SETDIJ:  cpu time      1.7678: real time      1.7726
    TRIAL :  cpu time      1.8232: real time      1.8285
    CORREC:  cpu time      2.6372: real time      2.6446
    CHARGE:  cpu time      0.1667: real time      0.1671
    --------------------------------------------
      LOOP:  cpu time      6.8370: real time      6.8564

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2062443E-06  ( 0.2297468E-05)
 number of electron     770.9999864 magnetization       1.0000000
 augmentation part      164.1618920 magnetization       0.0617387

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.78952535
  Ewald energy   TEWEN  =     -3254.43829319
  -Hartree energ DENC   =    -66380.76488367
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.88372474
  PAW double counting   =     84697.95547149   -92132.48906473
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.23665784
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02333625 eV

  energy without entropy =    -1004.02333625  energy(sigma->0) =    -1004.02333625


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




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


    POTLOK:  cpu time      0.4412: real time      0.4422
    SETDIJ:  cpu time      1.7323: real time      1.7371
    TRIAL :  cpu time      1.8885: real time      1.8940
    CORREC:  cpu time      3.0974: real time      3.1059
    CHARGE:  cpu time      0.1463: real time      0.1466
    --------------------------------------------
      LOOP:  cpu time      7.3065: real time      7.3268

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8261122E-06  (-0.2651355E-06)
 number of electron     770.9999864 magnetization       1.0000000
 augmentation part      164.1618340 magnetization       0.0617383

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.78952535
  Ewald energy   TEWEN  =     -3254.43829319
  -Hartree energ DENC   =    -66380.76063653
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.88347337
  PAW double counting   =     84697.98060883   -92132.51188043
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.24297607
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02333707 eV

  energy without entropy =    -1004.02333707  energy(sigma->0) =    -1004.02333707


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




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


    POTLOK:  cpu time      0.4399: real time      0.4413
    SETDIJ:  cpu time      1.7406: real time      1.7451
    TRIAL :  cpu time      1.8310: real time      1.8363
    CORREC:  cpu time      3.1143: real time      3.1230
    CHARGE:  cpu time      0.1542: real time      0.1547
    --------------------------------------------
      LOOP:  cpu time      7.2810: real time      7.3015

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2629386E-06  (-0.1024647E-06)
 number of electron     770.9999864 magnetization       1.0000000
 augmentation part      164.1618449 magnetization       0.0617375

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.78952535
  Ewald energy   TEWEN  =     -3254.43829319
  -Hartree energ DENC   =    -66380.74996195
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.88304361
  PAW double counting   =     84697.97558566   -92132.50138270
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.25869572
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02333733 eV

  energy without entropy =    -1004.02333733  energy(sigma->0) =    -1004.02333733


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




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


    POTLOK:  cpu time      0.4690: real time      0.4703
    SETDIJ:  cpu time      1.7709: real time      1.7758
    TRIAL :  cpu time      1.8801: real time      1.8860
    CORREC:  cpu time      3.1840: real time      3.1928
    CHARGE:  cpu time      0.1493: real time      0.1497
    --------------------------------------------
      LOOP:  cpu time      7.4541: real time      7.4758

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6597838E-07  (-0.1155973E-06)
 number of electron     770.9999864 magnetization       1.0000000
 augmentation part      164.1618723 magnetization       0.0617367

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.78952535
  Ewald energy   TEWEN  =     -3254.43829319
  -Hartree energ DENC   =    -66380.75245467
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.88312218
  PAW double counting   =     84697.98505450   -92132.51194975
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.25518343
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02333740 eV

  energy without entropy =    -1004.02333740  energy(sigma->0) =    -1004.02333740


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




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


    POTLOK:  cpu time      0.5190: real time      0.5204
    SETDIJ:  cpu time      1.7589: real time      1.7635
    TRIAL :  cpu time      1.9102: real time      1.9158
    CORREC:  cpu time      3.0632: real time      3.0718
    CHARGE:  cpu time      0.1465: real time      0.1468
    --------------------------------------------
      LOOP:  cpu time      7.3987: real time      7.4196

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6738992E-07  (-0.1538692E-06)
 number of electron     770.9999864 magnetization       1.0000000
 augmentation part      164.1618372 magnetization       0.0617362

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.78952535
  Ewald energy   TEWEN  =     -3254.43829319
  -Hartree energ DENC   =    -66380.75828013
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.88332499
  PAW double counting   =     84697.99991907   -92132.52953079
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.24684438
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02333747 eV

  energy without entropy =    -1004.02333747  energy(sigma->0) =    -1004.02333747


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




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


    POTLOK:  cpu time      0.4387: real time      0.4401
    SETDIJ:  cpu time      1.7236: real time      1.7282
    TRIAL :  cpu time      1.9545: real time      1.9602
    CORREC:  cpu time      3.2538: real time      3.2630
    CHARGE:  cpu time      0.1457: real time      0.1460
    --------------------------------------------
      LOOP:  cpu time      7.5172: real time      7.5386

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1603767E-06  (-0.2069538E-06)
 number of electron     770.9999864 magnetization       1.0000000
 augmentation part      164.1618289 magnetization       0.0617341

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.78952535
  Ewald energy   TEWEN  =     -3254.43829319
  -Hartree energ DENC   =    -66380.75230839
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.88307557
  PAW double counting   =     84698.00216535   -92132.52860434
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.25573958
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02333763 eV

  energy without entropy =    -1004.02333763  energy(sigma->0) =    -1004.02333763


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




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


    POTLOK:  cpu time      0.4434: real time      0.4445
    SETDIJ:  cpu time      1.7284: real time      1.7332
    TRIAL :  cpu time      1.8732: real time      1.8785
    CORREC:  cpu time      3.0893: real time      3.0979
    CHARGE:  cpu time      0.1455: real time      0.1458
    --------------------------------------------
      LOOP:  cpu time      7.2809: real time      7.3010

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2201996E-06  (-0.1597237E-06)
 number of electron     770.9999864 magnetization       1.0000000
 augmentation part      164.1618535 magnetization       0.0617320

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.78952535
  Ewald energy   TEWEN  =     -3254.43829319
  -Hartree energ DENC   =    -66380.75226780
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.88303960
  PAW double counting   =     84698.01928845   -92132.54522543
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.25624643
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02333785 eV

  energy without entropy =    -1004.02333785  energy(sigma->0) =    -1004.02333785


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




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


    POTLOK:  cpu time      0.4622: real time      0.4637
    SETDIJ:  cpu time      1.7426: real time      1.7471
    TRIAL :  cpu time      1.8400: real time      1.8454
    CORREC:  cpu time      3.1114: real time      3.1200
    CHARGE:  cpu time      0.1485: real time      0.1490
    --------------------------------------------
      LOOP:  cpu time      7.3057: real time      7.3264

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1519948E-06  (-0.1058717E-06)
 number of electron     770.9999864 magnetization       1.0000000
 augmentation part      164.1618359 magnetization       0.0617318

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.78952535
  Ewald energy   TEWEN  =     -3254.43829319
  -Hartree energ DENC   =    -66380.75835652
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.88324327
  PAW double counting   =     84698.04006081   -92132.56857095
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.24778837
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02333800 eV

  energy without entropy =    -1004.02333800  energy(sigma->0) =    -1004.02333800


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




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


    POTLOK:  cpu time      0.5197: real time      0.5211
    SETDIJ:  cpu time      1.7668: real time      1.7716
    TRIAL :  cpu time      1.8357: real time      1.8410
    CORREC:  cpu time      3.0816: real time      3.0902
    CHARGE:  cpu time      0.1462: real time      0.1465
    --------------------------------------------
      LOOP:  cpu time      7.3508: real time      7.3717

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1067674E-06  (-0.7814215E-07)
 number of electron     770.9999864 magnetization       1.0000000
 augmentation part      164.1618295 magnetization       0.0617311

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.78952535
  Ewald energy   TEWEN  =     -3254.43829319
  -Hartree energ DENC   =    -66380.75548327
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.88312289
  PAW double counting   =     84698.04113219   -92132.56810337
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.25208032
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02333811 eV

  energy without entropy =    -1004.02333811  energy(sigma->0) =    -1004.02333811


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




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


    POTLOK:  cpu time      0.4411: real time      0.4421
    SETDIJ:  cpu time      1.8012: real time      1.8061
    TRIAL :  cpu time      1.8886: real time      1.8941
    CORREC:  cpu time      3.1661: real time      3.1748
    EDDIAG:  cpu time      0.4943: real time      0.4958
    CHARGE:  cpu time      0.1460: real time      0.1463
    --------------------------------------------
      LOOP:  cpu time      7.9378: real time      7.9603

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6413029E-07  (-0.5534771E-07)
 number of electron     770.9999864 magnetization       1.0000000
 augmentation part      164.1618339 magnetization       0.0617304

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.78952535
  Ewald energy   TEWEN  =     -3254.43829319
  -Hartree energ DENC   =    -66380.75482562
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.88308819
  PAW double counting   =     84698.04556540   -92132.57205723
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.25318268
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02333817 eV

  energy without entropy =    -1004.02333817  energy(sigma->0) =    -1004.02333817


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


  average scaling for gradient   0.1913


 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 -87.0418       2 -54.9193       3 -51.8274       4 -55.1702       5 -55.1207
       6 -51.3931       7 -50.6233       8 -52.0542       9 -50.3979      10-103.8659
      11-105.1639      12-103.9621      13-104.8553      14-105.3798      15-103.9285
      16-105.2510      17-106.2953      18-105.7700      19-105.6443      20-105.4838
      21-105.5595      22-104.8322      23-105.5148      24 -85.5098      25 -85.5336
      26 -86.3075      27 -85.4447      28 -85.3877      29 -85.6927      30 -85.2628
      31 -83.8446      32 -87.2097      33 -85.5825      34 -84.4027      35 -85.3373
      36 -85.5844      37 -86.3174      38-126.0762      39-124.4006      40-125.7763
      41-126.6596      42-127.7405      43-125.5902      44-125.5012      45-125.0345
      46-122.4645      47-123.3779      48-127.3018      49-125.3500      50-125.7385
      51-125.6045      52-125.3666      53-124.8740      54-124.2826      55-123.0635
      56-123.3184      57-123.0022      58-125.4707      59-126.4858      60-127.0808
      61-125.4942      62-125.4466      63-125.3686      64-124.3021      65-125.4185
      66-124.9532      67-125.1816      68-125.5291      69-122.5558      70-125.5051
      71-127.5896      72-122.7929      73-126.2537      74-123.6755      75-123.5757
      76-125.2997      77-127.6300      78-126.8448      79-126.7850      80-122.8924
      81-126.9842      82-124.3083      83-122.5713      84-125.9723      85-123.6222
      86-125.5431      87-125.8600      88-125.4071      89-125.5751      90-124.0503
      91-125.5401      92-123.7186      93-123.5551      94-126.8512      95-127.0308
      96-125.4866      97-125.3843      98-124.0477      99-124.9021     100-126.0893
     101-125.3237     102-126.8420     103-126.8472     104-127.1411     105-122.3997
     106-123.8828     107-125.6904     108-124.6806     109-123.2861
 
 
 
 E-fermi :   0.4678     XC(G=0):  -6.6535     alpha+bet : -6.1423

 Fermi energy:         0.4678203409

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.1282      1.00000
      2    -141.0758      1.00000
      3    -140.8760      1.00000
      4    -137.9881      1.00000
      5    -137.7510      1.00000
      6    -137.3261      1.00000
      7    -136.5502      1.00000
      8    -136.3248      1.00000
      9    -114.4370      1.00000
     10    -107.1221      1.00000
     11    -106.5930      1.00000
     12    -106.4667      1.00000
     13    -106.3805      1.00000
     14    -106.3387      1.00000
     15    -106.3086      1.00000
     16    -106.2035      1.00000
     17    -106.0729      1.00000
     18    -105.9859      1.00000
     19    -105.6788      1.00000
     20    -105.6535      1.00000
     21    -104.7881      1.00000
     22    -104.7524      1.00000
     23    -104.6889      1.00000
     24     -95.3716      1.00000
     25     -95.3461      1.00000
     26     -95.3286      1.00000
     27     -95.3151      1.00000
     28     -95.2993      1.00000
     29     -95.2721      1.00000
     30     -95.1241      1.00000
     31     -95.0906      1.00000
     32     -95.0750      1.00000
     33     -92.2810      1.00000
     34     -92.1705      1.00000
     35     -92.1578      1.00000
     36     -92.0460      1.00000
     37     -91.9310      1.00000
     38     -91.9168      1.00000
     39     -91.5746      1.00000
     40     -91.5337      1.00000
     41     -91.5140      1.00000
     42     -90.7928      1.00000
     43     -90.7634      1.00000
     44     -90.7357      1.00000
     45     -90.5528      1.00000
     46     -90.5400      1.00000
     47     -90.5292      1.00000
     48     -70.3916      1.00000
     49     -70.3558      1.00000
     50     -70.2541      1.00000
     51     -66.8875      1.00000
     52     -66.8438      1.00000
     53     -66.8195      1.00000
     54     -66.3473      1.00000
     55     -66.3297      1.00000
     56     -66.2886      1.00000
     57     -66.2288      1.00000
     58     -66.1995      1.00000
     59     -66.1584      1.00000
     60     -66.1451      1.00000
     61     -66.1252      1.00000
     62     -66.0928      1.00000
     63     -66.0828      1.00000
     64     -66.0827      1.00000
     65     -66.0584      1.00000
     66     -66.0367      1.00000
     67     -66.0232      1.00000
     68     -65.9890      1.00000
     69     -65.9549      1.00000
     70     -65.9451      1.00000
     71     -65.8962      1.00000
     72     -65.8511      1.00000
     73     -65.8009      1.00000
     74     -65.7525      1.00000
     75     -65.7499      1.00000
     76     -65.7293      1.00000
     77     -65.6618      1.00000
     78     -65.4295      1.00000
     79     -65.4225      1.00000
     80     -65.4075      1.00000
     81     -65.3897      1.00000
     82     -65.3835      1.00000
     83     -65.3347      1.00000
     84     -64.5644      1.00000
     85     -64.5283      1.00000
     86     -64.5198      1.00000
     87     -64.4773      1.00000
     88     -64.4615      1.00000
     89     -64.4507      1.00000
     90     -64.4339      1.00000
     91     -64.4252      1.00000
     92     -64.3751      1.00000
     93     -26.5390      1.00000
     94     -25.9202      1.00000
     95     -25.7597      1.00000
     96     -25.2526      1.00000
     97     -25.1533      1.00000
     98     -25.0519      1.00000
     99     -24.9882      1.00000
    100     -24.8630      1.00000
    101     -24.8015      1.00000
    102     -24.7355      1.00000
    103     -24.6047      1.00000
    104     -24.4595      1.00000
    105     -24.3775      1.00000
    106     -24.2057      1.00000
    107     -23.8342      1.00000
    108     -23.8133      1.00000
    109     -23.7130      1.00000
    110     -23.4040      1.00000
    111     -23.2522      1.00000
    112     -23.2035      1.00000
    113     -23.1928      1.00000
    114     -23.1445      1.00000
    115     -23.0540      1.00000
    116     -23.0226      1.00000
    117     -23.0108      1.00000
    118     -22.9852      1.00000
    119     -22.8553      1.00000
    120     -22.8401      1.00000
    121     -22.7575      1.00000
    122     -22.6701      1.00000
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    520       9.7917      0.00000
 Fermi energy:         0.4678203409

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.1277      1.00000
      2    -141.0757      1.00000
      3    -140.8761      1.00000
      4    -137.9881      1.00000
      5    -137.7510      1.00000
      6    -137.3261      1.00000
      7    -136.5502      1.00000
      8    -136.3249      1.00000
      9    -114.3452      1.00000
     10    -107.1221      1.00000
     11    -106.5930      1.00000
     12    -106.4667      1.00000
     13    -106.3806      1.00000
     14    -106.3386      1.00000
     15    -106.3086      1.00000
     16    -106.2035      1.00000
     17    -106.0729      1.00000
     18    -105.9858      1.00000
     19    -105.6788      1.00000
     20    -105.6535      1.00000
     21    -104.7881      1.00000
     22    -104.7524      1.00000
     23    -104.6888      1.00000
     24     -95.3714      1.00000
     25     -95.3456      1.00000
     26     -95.3284      1.00000
     27     -95.3150      1.00000
     28     -95.2993      1.00000
     29     -95.2721      1.00000
     30     -95.1242      1.00000
     31     -95.0907      1.00000
     32     -95.0750      1.00000
     33     -92.2810      1.00000
     34     -92.1705      1.00000
     35     -92.1578      1.00000
     36     -92.0460      1.00000
     37     -91.9310      1.00000
     38     -91.9168      1.00000
     39     -91.5745      1.00000
     40     -91.5337      1.00000
     41     -91.5140      1.00000
     42     -90.7928      1.00000
     43     -90.7634      1.00000
     44     -90.7357      1.00000
     45     -90.5528      1.00000
     46     -90.5400      1.00000
     47     -90.5292      1.00000
     48     -70.2718      1.00000
     49     -70.2467      1.00000
     50     -70.1779      1.00000
     51     -66.8875      1.00000
     52     -66.8438      1.00000
     53     -66.8189      1.00000
     54     -66.3473      1.00000
     55     -66.3297      1.00000
     56     -66.2886      1.00000
     57     -66.2288      1.00000
     58     -66.1995      1.00000
     59     -66.1585      1.00000
     60     -66.1451      1.00000
     61     -66.1252      1.00000
     62     -66.0928      1.00000
     63     -66.0828      1.00000
     64     -66.0826      1.00000
     65     -66.0584      1.00000
     66     -66.0367      1.00000
     67     -66.0232      1.00000
     68     -65.9890      1.00000
     69     -65.9549      1.00000
     70     -65.9451      1.00000
     71     -65.8962      1.00000
     72     -65.8511      1.00000
     73     -65.8009      1.00000
     74     -65.7525      1.00000
     75     -65.7499      1.00000
     76     -65.7293      1.00000
     77     -65.6618      1.00000
     78     -65.4295      1.00000
     79     -65.4225      1.00000
     80     -65.4075      1.00000
     81     -65.3894      1.00000
     82     -65.3835      1.00000
     83     -65.3349      1.00000
     84     -64.5644      1.00000
     85     -64.5283      1.00000
     86     -64.5198      1.00000
     87     -64.4773      1.00000
     88     -64.4615      1.00000
     89     -64.4507      1.00000
     90     -64.4339      1.00000
     91     -64.4252      1.00000
     92     -64.3750      1.00000
     93     -26.5272      1.00000
     94     -25.9202      1.00000
     95     -25.7583      1.00000
     96     -25.2393      1.00000
     97     -25.1476      1.00000
     98     -25.0495      1.00000
     99     -24.9770      1.00000
    100     -24.8627      1.00000
    101     -24.7968      1.00000
    102     -24.7351      1.00000
    103     -24.6030      1.00000
    104     -24.4409      1.00000
    105     -24.3727      1.00000
    106     -24.2056      1.00000
    107     -23.8277      1.00000
    108     -23.8013      1.00000
    109     -23.7059      1.00000
    110     -23.3926      1.00000
    111     -23.2517      1.00000
    112     -23.1964      1.00000
    113     -23.1899      1.00000
    114     -23.1313      1.00000
    115     -23.0481      1.00000
    116     -23.0221      1.00000
    117     -23.0047      1.00000
    118     -22.9845      1.00000
    119     -22.8519      1.00000
    120     -22.8356      1.00000
    121     -22.7569      1.00000
    122     -22.6680      1.00000
    123     -22.5083      1.00000
    124     -22.3939      1.00000
    125     -22.3270      1.00000
    126     -22.3105      1.00000
    127     -22.2525      1.00000
    128     -22.2203      1.00000
    129     -22.1786      1.00000
    130     -22.1475      1.00000
    131     -22.1343      1.00000
    132     -22.1276      1.00000
    133     -22.0778      1.00000
    134     -22.0437      1.00000
    135     -22.0011      1.00000
    136     -21.9633      1.00000
    137     -21.9422      1.00000
    138     -21.9147      1.00000
    139     -21.7746      1.00000
    140     -21.7355      1.00000
    141     -21.4451      1.00000
    142     -21.3108      1.00000
    143     -21.1452      1.00000
    144     -21.0652      1.00000
    145     -20.8812      1.00000
    146     -20.8215      1.00000
    147     -20.7769      1.00000
    148     -20.6896      1.00000
    149     -20.6775      1.00000
    150     -20.3742      1.00000
    151     -20.0713      1.00000
    152     -20.0270      1.00000
    153     -19.9519      1.00000
    154     -19.9072      1.00000
    155     -19.7959      1.00000
    156     -19.7020      1.00000
    157     -19.5438      1.00000
    158     -19.3316      1.00000
    159     -19.2911      1.00000
    160     -19.0041      1.00000
    161     -18.9855      1.00000
    162     -18.8384      1.00000
    163     -18.7483      1.00000
    164     -18.5307      1.00000
    165     -15.0511      1.00000
    166     -14.3900      1.00000
    167     -14.0268      1.00000
    168     -13.8228      1.00000
    169     -13.3650      1.00000
    170     -12.8381      1.00000
    171     -12.7984      1.00000
    172     -12.6477      1.00000
    173     -12.4899      1.00000
    174     -12.4081      1.00000
    175     -12.1262      1.00000
    176     -11.9422      1.00000
    177     -11.5680      1.00000
    178     -11.4902      1.00000
    179     -11.3826      1.00000
    180     -11.3163      1.00000
    181     -10.9298      1.00000
    182     -10.8327      1.00000
    183     -10.6973      1.00000
    184     -10.6355      1.00000
    185     -10.5313      1.00000
    186     -10.4478      1.00000
    187     -10.4364      1.00000
    188     -10.2992      1.00000
    189     -10.1695      1.00000
    190     -10.1228      1.00000
    191     -10.0007      1.00000
    192      -9.8971      1.00000
    193      -9.8121      1.00000
    194      -9.7496      1.00000
    195      -9.6320      1.00000
    196      -9.5724      1.00000
    197      -9.4342      1.00000
    198      -9.3284      1.00000
    199      -9.2912      1.00000
    200      -9.1747      1.00000
    201      -9.1143      1.00000
    202      -9.0570      1.00000
    203      -8.9928      1.00000
    204      -8.9488      1.00000
    205      -8.9157      1.00000
    206      -8.8797      1.00000
    207      -8.8263      1.00000
    208      -8.7913      1.00000
    209      -8.7636      1.00000
    210      -8.6493      1.00000
    211      -8.6129      1.00000
    212      -8.5839      1.00000
    213      -8.4982      1.00000
    214      -8.4748      1.00000
    215      -8.4575      1.00000
    216      -8.2531      1.00000
    217      -8.1915      1.00000
    218      -8.0432      1.00000
    219      -7.9646      1.00000
    220      -7.9458      1.00000
    221      -7.8754      1.00000
    222      -7.8381      1.00000
    223      -7.7508      1.00000
    224      -7.7011      1.00000
    225      -7.6278      1.00000
    226      -7.5917      1.00000
    227      -7.5596      1.00000
    228      -7.5238      1.00000
    229      -7.4921      1.00000
    230      -7.4462      1.00000
    231      -7.3946      1.00000
    232      -7.3701      1.00000
    233      -7.3425      1.00000
    234      -7.2699      1.00000
    235      -7.1158      1.00000
    236      -7.0071      1.00000
    237      -6.9052      1.00000
    238      -6.8615      1.00000
    239      -6.8323      1.00000
    240      -6.7614      1.00000
    241      -6.7321      1.00000
    242      -6.6954      1.00000
    243      -6.6789      1.00000
    244      -6.6117      1.00000
    245      -6.6011      1.00000
    246      -6.5340      1.00000
    247      -6.5126      1.00000
    248      -6.4560      1.00000
    249      -6.4020      1.00000
    250      -6.3768      1.00000
    251      -6.3555      1.00000
    252      -6.3096      1.00000
    253      -6.2779      1.00000
    254      -6.2412      1.00000
    255      -6.2123      1.00000
    256      -6.1919      1.00000
    257      -6.1805      1.00000
    258      -6.1244      1.00000
    259      -6.0939      1.00000
    260      -6.0794      1.00000
    261      -6.0488      1.00000
    262      -6.0276      1.00000
    263      -6.0145      1.00000
    264      -5.9864      1.00000
    265      -5.9259      1.00000
    266      -5.9207      1.00000
    267      -5.8921      1.00000
    268      -5.8680      1.00000
    269      -5.8578      1.00000
    270      -5.8392      1.00000
    271      -5.7953      1.00000
    272      -5.7708      1.00000
    273      -5.7636      1.00000
    274      -5.7278      1.00000
    275      -5.6843      1.00000
    276      -5.6357      1.00000
    277      -5.6054      1.00000
    278      -5.5928      1.00000
    279      -5.5825      1.00000
    280      -5.5653      1.00000
    281      -5.5337      1.00000
    282      -5.5120      1.00000
    283      -5.5005      1.00000
    284      -5.4518      1.00000
    285      -5.4173      1.00000
    286      -5.3842      1.00000
    287      -5.3662      1.00000
    288      -5.3633      1.00000
    289      -5.3369      1.00000
    290      -5.3178      1.00000
    291      -5.3039      1.00000
    292      -5.2853      1.00000
    293      -5.2651      1.00000
    294      -5.2470      1.00000
    295      -5.2213      1.00000
    296      -5.1848      1.00000
    297      -5.1028      1.00000
    298      -5.0600      1.00000
    299      -5.0293      1.00000
    300      -4.9876      1.00000
    301      -4.9210      1.00000
    302      -4.8532      1.00000
    303      -4.8094      1.00000
    304      -4.7692      1.00000
    305      -4.7470      1.00000
    306      -4.6890      1.00000
    307      -4.6651      1.00000
    308      -4.6015      1.00000
    309      -4.5562      1.00000
    310      -4.5101      1.00000
    311      -4.4982      1.00000
    312      -4.4671      1.00000
    313      -4.4485      1.00000
    314      -4.4375      1.00000
    315      -4.3794      1.00000
    316      -4.3762      1.00000
    317      -4.3592      1.00000
    318      -4.3376      1.00000
    319      -4.3104      1.00000
    320      -4.2607      1.00000
    321      -4.2115      1.00000
    322      -4.1918      1.00000
    323      -4.1657      1.00000
    324      -4.1296      1.00000
    325      -4.0952      1.00000
    326      -4.0661      1.00000
    327      -4.0437      1.00000
    328      -3.9858      1.00000
    329      -3.9605      1.00000
    330      -3.9373      1.00000
    331      -3.9190      1.00000
    332      -3.9010      1.00000
    333      -3.8925      1.00000
    334      -3.8815      1.00000
    335      -3.8413      1.00000
    336      -3.8266      1.00000
    337      -3.8028      1.00000
    338      -3.7921      1.00000
    339      -3.7232      1.00000
    340      -3.7193      1.00000
    341      -3.7023      1.00000
    342      -3.6594      1.00000
    343      -3.6302      1.00000
    344      -3.6068      1.00000
    345      -3.5373      1.00000
    346      -3.4899      1.00000
    347      -3.4466      1.00000
    348      -3.4042      1.00000
    349      -3.3306      1.00000
    350      -3.2162      1.00000
    351      -3.1853      1.00000
    352      -3.1550      1.00000
    353      -3.1390      1.00000
    354      -3.0949      1.00000
    355      -3.0695      1.00000
    356      -3.0538      1.00000
    357      -2.9997      1.00000
    358      -2.9331      1.00000
    359      -2.8757      1.00000
    360      -2.8645      1.00000
    361      -2.7909      1.00000
    362      -2.7510      1.00000
    363      -2.6963      1.00000
    364      -2.5939      1.00000
    365      -2.5661      1.00000
    366      -2.5430      1.00000
    367      -2.4900      1.00000
    368      -2.4696      1.00000
    369      -2.4263      1.00000
    370      -2.3993      1.00000
    371      -2.2273      1.00000
    372      -2.2060      1.00000
    373      -2.1526      1.00000
    374      -2.0279      1.00000
    375      -1.8744      1.00000
    376      -1.7915      1.00000
    377      -1.6790      1.00000
    378      -1.5103      1.00000
    379      -1.4141      1.00000
    380      -1.1470      1.00000
    381      -0.8122      1.00000
    382      -0.7884      1.00000
    383      -0.7595      1.00000
    384      -0.5738      1.00000
    385      -0.3858      1.00000
    386       1.7752      0.00000
    387       3.3758      0.00000
    388       4.0700      0.00000
    389       4.2156      0.00000
    390       4.3203      0.00000
    391       4.5142      0.00000
    392       4.7064      0.00000
    393       4.7658      0.00000
    394       4.9608      0.00000
    395       5.0780      0.00000
    396       5.1826      0.00000
    397       5.2949      0.00000
    398       5.3098      0.00000
    399       5.3557      0.00000
    400       5.3908      0.00000
    401       5.4742      0.00000
    402       5.5433      0.00000
    403       5.5715      0.00000
    404       5.6591      0.00000
    405       5.6777      0.00000
    406       5.7109      0.00000
    407       5.7574      0.00000
    408       5.8615      0.00000
    409       5.9374      0.00000
    410       5.9528      0.00000
    411       6.0481      0.00000
    412       6.0683      0.00000
    413       6.1048      0.00000
    414       6.1217      0.00000
    415       6.1501      0.00000
    416       6.1946      0.00000
    417       6.2146      0.00000
    418       6.3079      0.00000
    419       6.3762      0.00000
    420       6.4091      0.00000
    421       6.4374      0.00000
    422       6.4860      0.00000
    423       6.5391      0.00000
    424       6.5616      0.00000
    425       6.5721      0.00000
    426       6.6617      0.00000
    427       6.7521      0.00000
    428       6.8213      0.00000
    429       6.8635      0.00000
    430       6.9013      0.00000
    431       6.9110      0.00000
    432       6.9628      0.00000
    433       6.9760      0.00000
    434       7.0211      0.00000
    435       7.0458      0.00000
    436       7.0923      0.00000
    437       7.1165      0.00000
    438       7.1342      0.00000
    439       7.1924      0.00000
    440       7.2400      0.00000
    441       7.2667      0.00000
    442       7.3041      0.00000
    443       7.3080      0.00000
    444       7.3704      0.00000
    445       7.4181      0.00000
    446       7.4255      0.00000
    447       7.4634      0.00000
    448       7.4806      0.00000
    449       7.4983      0.00000
    450       7.5463      0.00000
    451       7.5631      0.00000
    452       7.5936      0.00000
    453       7.5995      0.00000
    454       7.6438      0.00000
    455       7.6661      0.00000
    456       7.7037      0.00000
    457       7.7304      0.00000
    458       7.7601      0.00000
    459       7.7925      0.00000
    460       7.8067      0.00000
    461       7.8363      0.00000
    462       7.8509      0.00000
    463       7.8854      0.00000
    464       7.9247      0.00000
    465       7.9482      0.00000
    466       7.9849      0.00000
    467       8.0058      0.00000
    468       8.0665      0.00000
    469       8.0997      0.00000
    470       8.1072      0.00000
    471       8.1145      0.00000
    472       8.1565      0.00000
    473       8.1984      0.00000
    474       8.2106      0.00000
    475       8.2137      0.00000
    476       8.2456      0.00000
    477       8.2741      0.00000
    478       8.3234      0.00000
    479       8.3587      0.00000
    480       8.3931      0.00000
    481       8.4106      0.00000
    482       8.4443      0.00000
    483       8.4846      0.00000
    484       8.4956      0.00000
    485       8.5477      0.00000
    486       8.5590      0.00000
    487       8.6494      0.00000
    488       8.6790      0.00000
    489       8.6973      0.00000
    490       8.7163      0.00000
    491       8.7880      0.00000
    492       8.7986      0.00000
    493       8.8229      0.00000
    494       8.8619      0.00000
    495       8.8978      0.00000
    496       8.9069      0.00000
    497       8.9692      0.00000
    498       8.9975      0.00000
    499       9.0257      0.00000
    500       9.0518      0.00000
    501       9.0873      0.00000
    502       9.1384      0.00000
    503       9.1762      0.00000
    504       9.1902      0.00000
    505       9.2096      0.00000
    506       9.2329      0.00000
    507       9.2795      0.00000
    508       9.3476      0.00000
    509       9.3806      0.00000
    510       9.4161      0.00000
    511       9.4476      0.00000
    512       9.4966      0.00000
    513       9.5030      0.00000
    514       9.5728      0.00000
    515       9.5887      0.00000
    516       9.6342      0.00000
    517       9.6600      0.00000
    518       9.6925      0.00000
    519       9.7193      0.00000
    520       9.8001      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
-79.897  16.155 -16.354   0.033   0.025  -0.061   0.029   0.021
 16.155   3.725  -6.569  -0.000   0.004   0.001   0.001   0.006
-16.354  -6.569  15.450   0.001  -0.001  -0.004   0.003   0.004
  0.033  -0.000   0.001 -73.590   0.001  -0.028 -64.155   0.003
  0.025   0.004  -0.001   0.001 -73.525   0.000   0.003 -64.099
 -0.061   0.001  -0.004  -0.028   0.000 -73.566  -0.027  -0.003
  0.029   0.001   0.003 -64.155   0.003  -0.027 -55.984   0.004
  0.021   0.006   0.004   0.003 -64.099  -0.003   0.004 -55.935
 -0.053  -0.001  -0.004  -0.027  -0.003 -64.132  -0.025  -0.005
 -0.002  -0.014   0.030   8.365  -0.017   0.006   4.831  -0.021
 -0.019  -0.019   0.050  -0.017   8.386   0.026  -0.021   4.847
 -0.004   0.021  -0.038   0.006   0.026   8.362   0.014   0.033
 -0.036  -0.005  -0.016  -0.043   0.005   0.020  -0.040   0.002
  0.005   0.009   0.006   0.010   0.019   0.005   0.010   0.019
  0.032  -0.005   0.001  -0.014   0.015   0.027  -0.013   0.014
 -0.006  -0.014  -0.011   0.005  -0.039   0.005   0.002  -0.037
  0.016   0.002   0.011  -0.023  -0.002  -0.043  -0.020  -0.001
 -0.002  -0.003   0.078   0.021  -0.011   0.002   0.017  -0.008
  0.022  -0.001  -0.059   0.002  -0.007  -0.011   0.004  -0.005
 -0.032   0.003   0.011   0.007  -0.008  -0.015   0.006  -0.003
 -0.037   0.002   0.095  -0.011   0.017   0.015  -0.008   0.014
  0.002   0.002  -0.041   0.021   0.007   0.022   0.016   0.005
  0.026   0.030  -0.020   0.007   0.012  -0.023   0.011   0.012
 -0.040  -0.022   0.014  -0.016  -0.007   0.012  -0.018  -0.010
  0.027   0.002   0.003   0.003  -0.007  -0.002   0.004  -0.010
  0.064   0.036  -0.021   0.012   0.008  -0.033   0.012   0.013
 -0.013  -0.015   0.009  -0.011  -0.008   0.005  -0.009  -0.008
  0.007   0.001  -0.021   0.004  -0.002  -0.009   0.002  -0.002
 -0.006   0.000   0.020  -0.008  -0.007   0.003  -0.005  -0.004
  0.000  -0.000  -0.002   0.003   0.008   0.004   0.003   0.005
 -0.004  -0.000   0.014  -0.004   0.003   0.007  -0.003   0.004
 -0.000   0.000   0.003   0.004  -0.011   0.000   0.003  -0.007
  0.004   0.000  -0.012  -0.008   0.003  -0.009  -0.006   0.002
  0.000   0.000  -0.001   0.012  -0.000   0.005   0.008  -0.000
 -0.006  -0.009  -0.003  -0.002   0.016   0.009  -0.004   0.013
 -0.001   0.006   0.007   0.002   0.003   0.016   0.007   0.006
  0.002  -0.000  -0.003  -0.014  -0.010  -0.014  -0.012  -0.012
  0.002   0.006   0.003   0.000  -0.027   0.001   0.003  -0.022
 -0.003   0.000   0.004  -0.014   0.014  -0.002  -0.013   0.017
 -0.001  -0.005  -0.002   0.023  -0.000   0.005   0.022  -0.002
 -0.000  -0.000  -0.001  -0.031   0.001  -0.013  -0.031   0.001
 pseudopotential strength for first ion, spin component:           2
-79.868  16.125 -16.362   0.046   0.042  -0.086   0.042   0.038
 16.125   3.744  -6.510  -0.007  -0.004   0.013  -0.006  -0.004
-16.362  -6.510  15.812   0.030   0.037  -0.050   0.017   0.022
  0.046  -0.007   0.030 -73.505  -0.001  -0.012 -64.089   0.004
  0.042  -0.004   0.037  -0.001 -73.464   0.004   0.004 -64.051
 -0.086   0.013  -0.050  -0.012   0.004 -73.500  -0.018  -0.005
  0.042  -0.006   0.017 -64.089   0.004  -0.018 -55.930   0.007
  0.038  -0.004   0.022   0.004 -64.051  -0.005   0.007 -55.896
 -0.076   0.013  -0.029  -0.018  -0.005 -64.077  -0.020  -0.010
  0.032  -0.003  -0.027   8.408  -0.053   0.069   4.878  -0.058
  0.026  -0.006  -0.030  -0.053   8.396   0.089  -0.058   4.861
 -0.062   0.003   0.042   0.069   0.089   8.331   0.077   0.097
 -0.019  -0.035   0.044  -0.054  -0.009   0.040  -0.045  -0.008
  0.003   0.026  -0.031   0.016   0.028  -0.009   0.012   0.023
  0.023  -0.006   0.005  -0.015   0.012   0.030  -0.012   0.009
 -0.004  -0.044   0.051  -0.009  -0.056   0.028  -0.008  -0.046
  0.006   0.020  -0.024  -0.014   0.006  -0.053  -0.011   0.005
 -0.044   0.018   0.090   0.044   0.009  -0.030   0.040   0.006
  0.041  -0.014  -0.068  -0.013  -0.024   0.009  -0.012  -0.021
 -0.027   0.005   0.017   0.011  -0.010  -0.022   0.011  -0.011
 -0.069   0.023   0.112   0.009   0.048  -0.023   0.006   0.042
  0.028  -0.010  -0.049   0.013  -0.005   0.042   0.014  -0.003
  0.104   0.050  -0.034  -0.053  -0.011   0.035  -0.047  -0.011
 -0.082  -0.037   0.025   0.030   0.033  -0.011   0.027   0.031
  0.027   0.005  -0.002  -0.014   0.028   0.026  -0.013   0.025
  0.137   0.061  -0.041  -0.011  -0.060   0.041  -0.011  -0.055
 -0.059  -0.027   0.018  -0.023   0.005  -0.052  -0.021   0.005
  0.003   0.002   0.003   0.019   0.011  -0.034   0.013   0.008
  0.000  -0.002  -0.013  -0.027  -0.030   0.030  -0.019  -0.022
 -0.001   0.000   0.004   0.005   0.016   0.001   0.004   0.011
 -0.001  -0.001  -0.005  -0.015  -0.008   0.024  -0.010  -0.004
  0.001  -0.000  -0.007   0.001  -0.026   0.004   0.001  -0.018
  0.001   0.001   0.006  -0.003   0.016  -0.026  -0.002   0.011
  0.000   0.000   0.000   0.018   0.000   0.009   0.013   0.000
 -0.009   0.003   0.001  -0.036  -0.034   0.068  -0.039  -0.032
  0.003  -0.010  -0.003   0.046   0.063  -0.069   0.052   0.067
  0.001   0.003   0.001  -0.018  -0.019   0.007  -0.017  -0.025
  0.004  -0.004  -0.000   0.027   0.014  -0.045   0.030   0.015
 -0.002  -0.005  -0.001   0.007   0.030  -0.026   0.004   0.040
 -0.003   0.004   0.001  -0.015  -0.032   0.042  -0.008  -0.034
 -0.000   0.000  -0.000  -0.017  -0.001  -0.006  -0.026  -0.001
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.002   0.005   0.001   0.001  -0.002  -0.001  -0.001   0.002  -0.000  -0.001   0.000   0.001  -0.001   0.000   0.001
  0.002   1.196  -0.000   0.019   0.097   0.022  -0.021  -0.104  -0.023   0.002   0.004  -0.001   0.204  -0.151   0.012   0.247
  0.005  -0.000   0.000  -0.002  -0.002   0.003   0.002   0.002  -0.003  -0.000  -0.000   0.000  -0.001   0.000  -0.000  -0.001
  0.001   0.019  -0.002   2.398   0.335  -0.458  -0.439  -0.358   0.491   0.014   0.009  -0.013  -0.058   0.052  -0.034  -0.006
  0.001   0.097  -0.002   0.335   2.549  -0.529  -0.358  -0.600   0.567   0.009   0.018  -0.015   0.006   0.029   0.042  -0.041
 -0.002   0.022   0.003  -0.458  -0.529   2.861   0.491   0.567  -0.936  -0.013  -0.015   0.026   0.083  -0.008   0.053   0.079
 -0.001  -0.021   0.002  -0.439  -0.358   0.491   0.487   0.384  -0.525  -0.013  -0.010   0.014   0.064  -0.056   0.037   0.007
 -0.001  -0.104   0.002  -0.358  -0.600   0.567   0.384   0.659  -0.606  -0.010  -0.017   0.016  -0.006  -0.032  -0.045   0.045
  0.002  -0.023  -0.003   0.491   0.567  -0.936  -0.525  -0.606   1.019   0.014   0.016  -0.027  -0.090   0.009  -0.058  -0.086
 -0.000   0.002  -0.000   0.014   0.009  -0.013  -0.013  -0.010   0.014   0.000   0.000  -0.000  -0.002   0.001  -0.001  -0.001
 -0.001   0.004  -0.000   0.009   0.018  -0.015  -0.010  -0.017   0.016   0.000   0.000  -0.000  -0.000   0.001   0.000  -0.001
  0.000  -0.001   0.000  -0.013  -0.015   0.026   0.014   0.016  -0.027  -0.000  -0.000   0.001   0.003  -0.001   0.001   0.002
  0.001   0.204  -0.001  -0.058   0.006   0.083   0.064  -0.006  -0.090  -0.002  -0.000   0.003   1.947   0.032  -0.001  -0.054
 -0.001  -0.151   0.000   0.052   0.029  -0.008  -0.056  -0.032   0.009   0.001   0.001  -0.001   0.032   1.978   0.002   0.037
  0.000   0.012  -0.000  -0.034   0.042   0.053   0.037  -0.045  -0.058  -0.001   0.000   0.001  -0.001   0.002   2.001  -0.005
  0.001   0.247  -0.001  -0.006  -0.041   0.079   0.007   0.045  -0.086  -0.001  -0.001   0.002  -0.054   0.037  -0.005   1.937
 -0.000  -0.104   0.000   0.009   0.007  -0.053  -0.010  -0.007   0.058   0.001   0.000  -0.001   0.025  -0.014  -0.000   0.033
  0.001  -0.028  -0.000   0.032   0.026  -0.048  -0.036  -0.029   0.052   0.001   0.001  -0.001  -0.004  -0.003  -0.003   0.006
 -0.001   0.023   0.000  -0.024  -0.025   0.027   0.026   0.028  -0.030  -0.001  -0.001   0.001  -0.003  -0.010  -0.001  -0.004
  0.000  -0.009  -0.000   0.009  -0.005  -0.015  -0.010   0.005   0.016   0.000  -0.000  -0.000  -0.003  -0.001  -0.016   0.002
  0.001  -0.037  -0.000   0.027   0.042  -0.055  -0.030  -0.046   0.060   0.001   0.001  -0.001   0.006  -0.004   0.002  -0.006
 -0.000   0.014   0.000  -0.010  -0.015   0.032   0.011   0.017  -0.035  -0.000  -0.000   0.001  -0.003   0.003   0.001  -0.003
  0.000  -0.004  -0.000   0.005   0.004  -0.007  -0.005  -0.004   0.007   0.000   0.000  -0.000   0.002  -0.000  -0.000   0.001
 -0.000   0.003   0.000  -0.004  -0.004   0.004   0.004   0.004  -0.004  -0.000  -0.000   0.000  -0.000   0.002  -0.000  -0.001
  0.000  -0.001  -0.000   0.001  -0.001  -0.002  -0.001   0.001   0.002   0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.000
  0.000  -0.005  -0.000   0.004   0.006  -0.008  -0.004  -0.006   0.008   0.000   0.000  -0.000   0.001  -0.001   0.000   0.002
 -0.000   0.002   0.000  -0.001  -0.002   0.005   0.001   0.002  -0.005  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.001
 -0.001   0.007   0.000  -0.018  -0.015   0.031   0.016   0.015  -0.027  -0.000  -0.000   0.001  -0.004   0.002   0.003  -0.003
  0.001  -0.011  -0.000   0.026   0.028  -0.034  -0.021  -0.025   0.031   0.001   0.001  -0.001   0.004  -0.003   0.000   0.003
 -0.000   0.001   0.000  -0.001  -0.011   0.001   0.001   0.008  -0.002  -0.000  -0.000   0.000  -0.001   0.002  -0.001   0.001
  0.001  -0.007  -0.000   0.016   0.017  -0.027  -0.015  -0.016   0.024   0.000   0.000  -0.001   0.001  -0.002   0.002   0.003
  0.000  -0.002  -0.000   0.001   0.019  -0.002  -0.002  -0.013   0.003   0.000   0.000  -0.000   0.002   0.001   0.001   0.001
 -0.001   0.005   0.000  -0.004  -0.016   0.025   0.007   0.014  -0.020  -0.000  -0.000   0.001  -0.003  -0.000  -0.000  -0.002
 -0.000  -0.000   0.000  -0.009  -0.001  -0.004   0.005   0.001   0.002  -0.000  -0.000  -0.000  -0.000  -0.002   0.000  -0.001
 -0.000   0.000   0.000  -0.002  -0.001   0.003   0.001   0.001  -0.002  -0.000  -0.000   0.000  -0.001   0.000   0.000  -0.000
  0.000  -0.001  -0.000   0.003   0.003  -0.003  -0.001  -0.001   0.002   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000   0.000   0.000  -0.002  -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   0.002   0.002  -0.003  -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   0.003   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  -0.002   0.003   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  -0.002  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000
 total augmentation occupancy for first ion, spin component:           2
 -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   0.494  -0.001   0.272   0.368  -0.402  -0.296  -0.401   0.439   0.008   0.011  -0.012  -0.128   0.082  -0.011  -0.140
 -0.000  -0.001   0.000  -0.000  -0.001   0.001   0.001   0.001  -0.001  -0.000  -0.000   0.000   0.001  -0.001   0.000   0.001
  0.001   0.272  -0.000   0.145   0.168  -0.190  -0.156  -0.185   0.210   0.005   0.005  -0.006  -0.097   0.077  -0.025  -0.045
  0.001   0.368  -0.001   0.168   0.246  -0.251  -0.185  -0.268   0.277   0.005   0.008  -0.008  -0.055   0.068   0.048  -0.110
 -0.001  -0.402   0.001  -0.190  -0.251   0.304   0.210   0.277  -0.333  -0.006  -0.008   0.009   0.104  -0.041   0.037   0.125
 -0.001  -0.296   0.001  -0.156  -0.185   0.210   0.168   0.203  -0.232  -0.005  -0.006   0.007   0.106  -0.084   0.027   0.049
 -0.001  -0.401   0.001  -0.185  -0.268   0.277   0.203   0.291  -0.305  -0.006  -0.008   0.009   0.060  -0.075  -0.052   0.120
  0.001   0.439  -0.001   0.210   0.277  -0.333  -0.232  -0.305   0.365   0.007   0.009  -0.011  -0.113   0.044  -0.040  -0.137
  0.000   0.008  -0.000   0.005   0.005  -0.006  -0.005  -0.006   0.007   0.000   0.000  -0.000  -0.004   0.003  -0.001  -0.002
  0.000   0.011  -0.000   0.005   0.008  -0.008  -0.006  -0.008   0.009   0.000   0.000  -0.000  -0.002   0.003   0.002  -0.004
 -0.000  -0.012   0.000  -0.006  -0.008   0.009   0.007   0.009  -0.011  -0.000  -0.000   0.000   0.004  -0.001   0.001   0.005
 -0.000  -0.128   0.001  -0.097  -0.055   0.104   0.106   0.060  -0.113  -0.004  -0.002   0.004   0.024  -0.018  -0.002   0.034
  0.000   0.082  -0.001   0.077   0.068  -0.041  -0.084  -0.075   0.044   0.003   0.003  -0.001  -0.018   0.007  -0.002  -0.023
 -0.000  -0.011   0.000  -0.025   0.048   0.037   0.027  -0.052  -0.040  -0.001   0.002   0.001  -0.002  -0.002  -0.008   0.003
 -0.000  -0.140   0.001  -0.045  -0.110   0.125   0.049   0.120  -0.137  -0.002  -0.004   0.005   0.034  -0.023   0.003   0.031
  0.000   0.074  -0.001  -0.009   0.035  -0.091   0.010  -0.038   0.099  -0.000   0.001  -0.003  -0.017   0.014  -0.000  -0.016
 -0.000   0.008  -0.000   0.004   0.005  -0.006  -0.004  -0.005   0.006   0.000   0.000  -0.000   0.002   0.000   0.003  -0.004
  0.000  -0.004   0.000  -0.002  -0.003   0.003   0.002   0.002  -0.003  -0.000  -0.000   0.000   0.000   0.003   0.001   0.002
 -0.000   0.002  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.003   0.001   0.007  -0.002
 -0.000   0.008  -0.000   0.004   0.005  -0.006  -0.004  -0.005   0.005   0.000   0.000  -0.000  -0.004   0.002  -0.002   0.002
  0.000  -0.006   0.000  -0.002  -0.003   0.004   0.003   0.004  -0.004  -0.000  -0.000   0.000   0.003  -0.004  -0.001  -0.000
  0.000   0.001  -0.000   0.000   0.000  -0.000  -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   0.001   0.000  -0.000   0.001
  0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   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   0.001   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   0.001
 -0.001  -0.006   0.000  -0.002  -0.004   0.003   0.004   0.004  -0.006  -0.000  -0.000   0.000   0.008  -0.002   0.001   0.003
  0.002   0.006  -0.000   0.002   0.003  -0.005  -0.004  -0.006   0.006   0.000   0.000  -0.000  -0.007   0.007  -0.000  -0.006
 -0.000  -0.000  -0.000  -0.000   0.001   0.001   0.000   0.001  -0.000  -0.000  -0.000   0.000  -0.001  -0.005  -0.004   0.001
  0.001   0.006  -0.000   0.003   0.004  -0.004  -0.004  -0.005   0.006   0.000   0.000  -0.000  -0.003   0.004  -0.006  -0.006
  0.000   0.001   0.000   0.001  -0.001  -0.001  -0.000  -0.002   0.001   0.000   0.000  -0.000   0.001   0.001   0.006  -0.006
 -0.001  -0.004   0.000  -0.004  -0.002   0.002   0.002   0.004  -0.004  -0.000  -0.000   0.000   0.001   0.002   0.000   0.007
 -0.000  -0.001   0.000   0.002  -0.000   0.002   0.001   0.000  -0.000  -0.000  -0.000   0.000   0.004  -0.001   0.000  -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   0.001  -0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.001   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   0.000
  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  -0.001  -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   0.001  -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   0.001
 -0.000  -0.000   0.000   0.001  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.001  -0.000   0.000  -0.000


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


    FORLOC:  cpu time      0.0045: real time      0.0045
    FORNL :  cpu time      0.2716: real time      0.2723
    STRESS:  cpu time      2.7558: real time      2.7636
    FORCOR:  cpu time      0.4077: real time      0.4087
    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   999.78953   999.78953   999.78953
  Ewald    2344.34451   -31.79047 -5567.33788  -145.20187   530.29392 -1715.32862
  Hartree 25107.01275 23075.33219 18198.41130  -197.65447   500.85804 -1659.26758
  E(xc)   -4579.34946 -4579.32853 -4578.22624    -0.59300     0.35640    -0.30890
  Local  -42839.28216-38437.91466-28026.54724   344.30374 -1031.78997  3371.23560
  n-local   444.35048   430.99240   421.77396     8.99940    -5.41183     3.35245
  augment  3755.03342  3756.18833  3758.32179    -0.61187    -0.23617     0.85175
  Kinetic 14768.03245 14786.71766 14793.92784    -9.55172     6.06941    -0.39277
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.06849    -0.01355     0.11304    -0.30979     0.13979     0.14193
  in kB      -0.04793    -0.00948     0.07910    -0.21679     0.09782     0.09932
  external pressure =        0.01 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2289.52
      direct lattice vectors                 reciprocal lattice vectors
    13.687596794  0.221149039  0.050214353     0.072395572  0.041045669  0.000027765
    -6.651982200 11.732705341 -0.096582557    -0.001366851  0.084461842  0.000602351
     0.051236680 -0.099927214 14.128093423    -0.000266654  0.000431513  0.070784978

  length of vectors
    13.689475314 13.487570945 14.128539713     0.083221791  0.084475049  0.070786796


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.299E+03 0.220E+03 0.333E+02   0.300E+03 -.221E+03 -.382E+02   -.386E+00 0.126E+01 0.476E+01
   -.187E+02 0.387E+03 0.307E+03   0.118E+02 -.387E+03 -.305E+03   0.698E+01 -.583E+00 -.146E+01
   -.643E+02 -.234E+03 -.189E+03   0.635E+02 0.245E+03 0.191E+03   0.806E+00 -.119E+02 -.198E+01
   -.312E+03 -.155E+03 0.249E+03   0.314E+03 0.159E+03 -.248E+03   -.157E+01 -.384E+01 -.116E+01
   0.174E+03 0.211E+03 -.179E+03   -.171E+03 -.212E+03 0.175E+03   -.331E+01 0.155E+01 0.356E+01
   0.928E+02 -.587E+03 -.309E+03   -.950E+02 0.591E+03 0.311E+03   0.217E+01 -.396E+01 -.187E+01
   -.250E+03 -.137E+03 0.211E+03   0.252E+03 0.139E+03 -.212E+03   -.222E+01 -.163E+01 0.156E+01
   0.545E+01 0.332E+03 0.279E+03   -.155E+02 -.324E+03 -.270E+03   0.100E+02 -.800E+01 -.868E+01
   0.489E+02 0.312E+03 0.193E+03   -.485E+02 -.311E+03 -.191E+03   -.368E+00 -.183E+01 -.209E+01
   -.139E+03 -.228E+03 0.147E+03   0.137E+03 0.222E+03 -.149E+03   0.202E+01 0.610E+01 0.155E+01
   0.310E+02 0.278E+03 0.143E+03   -.190E+02 -.280E+03 -.144E+03   -.120E+02 0.245E+01 0.122E+01
   -.198E+03 -.425E+02 -.254E+03   0.206E+03 0.355E+02 0.253E+03   -.813E+01 0.691E+01 0.167E+01
   -.260E+01 -.281E+03 -.155E+03   -.286E+01 0.278E+03 0.155E+03   0.545E+01 0.361E+01 -.438E+00
   0.227E+03 -.545E+02 0.269E+03   -.228E+03 0.562E+02 -.261E+03   0.801E+00 -.178E+01 -.838E+01
   -.235E+03 -.136E+03 0.175E+03   0.234E+03 0.136E+03 -.182E+03   0.129E+01 -.279E+00 0.657E+01
   0.276E+02 0.251E+03 0.241E+03   -.232E+02 -.256E+03 -.243E+03   -.440E+01 0.516E+01 0.175E+01
   -.319E+03 0.265E+03 -.235E+03   0.319E+03 -.268E+03 0.241E+03   -.507E+00 0.286E+01 -.593E+01
   -.275E+03 0.882E+02 -.236E+03   0.274E+03 -.923E+02 0.228E+03   0.456E+00 0.414E+01 0.814E+01
   0.357E+03 -.235E+03 0.369E+03   -.356E+03 0.238E+03 -.359E+03   -.890E+00 -.328E+01 -.103E+02
   0.348E+03 -.121E+03 0.136E+03   -.337E+03 0.119E+03 -.145E+03   -.108E+02 0.280E+01 0.814E+01
   -.149E+03 -.490E+03 -.259E+03   0.140E+03 0.491E+03 0.261E+03   0.882E+01 -.114E+01 -.196E+01
   0.456E+03 0.191E+03 -.217E+03   -.462E+03 -.185E+03 0.223E+03   0.577E+01 -.556E+01 -.654E+01
   0.792E+02 -.274E+03 -.307E+03   -.786E+02 0.271E+03 0.295E+03   -.540E+00 0.272E+01 0.123E+02
   0.158E+03 0.145E+03 -.107E+03   -.160E+03 -.144E+03 0.112E+03   0.165E+01 -.110E+01 -.563E+01
   0.948E+02 0.509E+02 -.943E+02   -.921E+02 -.552E+02 0.912E+02   -.279E+01 0.447E+01 0.331E+01
   -.523E+02 -.117E+03 -.845E+02   0.569E+02 0.118E+03 0.810E+02   -.469E+01 -.176E+01 0.372E+01
   0.149E+03 -.116E+03 0.156E+03   -.153E+03 0.119E+03 -.153E+03   0.384E+01 -.314E+01 -.313E+01
   0.845E+02 -.818E+02 0.965E+02   -.851E+02 0.820E+02 -.103E+03   0.671E+00 -.165E+00 0.655E+01
   -.169E+03 0.798E+02 -.131E+03   0.170E+03 -.790E+02 0.137E+03   -.631E+00 -.755E+00 -.636E+01
   -.738E+02 0.136E+03 -.108E+03   0.698E+02 -.134E+03 0.103E+03   0.421E+01 -.140E+01 0.568E+01
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 -----------------------------------------------------------------------------------------------
   -.182E+01 -.493E+01 0.884E+01   0.426E-13 0.327E-12 -.213E-11   0.196E+01 0.493E+01 -.913E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.07579      7.97344      9.85190        -0.068533      0.035208     -0.141141
     -1.35691      5.19736      7.71682         0.004737      0.009877     -0.000764
     12.11271      2.91011      1.48252        -0.027247      0.019197      0.024382
      3.12482      7.82780      7.89790        -0.000448      0.005968     -0.018788
      3.98081      3.97720      6.25243         0.037648     -0.029039      0.075573
     -1.30095     10.48419     10.91273         0.014651     -0.051423      0.003994
      8.42220      6.72361      3.12581         0.020182     -0.007465      0.019223
      8.34471      1.53357      3.11978        -0.003692     -0.038036     -0.001266
      8.56118      9.13172     12.81331         0.011717      0.011529     -0.011511
     -3.79695     11.52635     12.71485         0.011783      0.015421     -0.021903
      5.50392      8.91758     12.65927         0.017161      0.028230      0.021093
      8.49704      9.32133      1.71403        -0.010204     -0.005785      0.006175
      1.62360      2.83927      1.56923        -0.011152     -0.008884     -0.008228
     -1.43652      2.63078     12.59117        -0.004480      0.010851     -0.006707
      9.84158      4.20158      3.23917        -0.029921     -0.019384     -0.013412
      5.36662      1.39593      3.00367         0.015069     -0.016911      0.001933
      1.60764      5.14326     10.95642        -0.018875     -0.033098     -0.013315
      8.60166      1.29908      6.15713        -0.002937      0.031166      0.015791
     -1.34598     10.55849      7.77521         0.023490     -0.022370      0.014190
      5.45968      6.80363      3.17984         0.030628      0.005727     -0.011681
      1.76408     10.61871     10.94138         0.000559     -0.015888     -0.006123
     -2.79677      7.83550     10.79388         0.005987     -0.011121      0.007588
      8.49183      6.53686      6.32801        -0.004421      0.003871      0.014752
     -1.48121      5.06216     10.86802        -0.014953     -0.027886      0.001657
      5.50692      1.42936      6.25269         0.018127     -0.028111      0.031441
      5.47841      6.64792      6.42324         0.050590      0.014272      0.031372
     -2.87971      7.80382      7.60251        -0.016720      0.023913     -0.021463
      3.83019      4.12412      3.09246         0.056579      0.044682     -0.006832
      3.19153      7.82157     11.04212        -0.019879     -0.012005     -0.021497
     10.10202      4.06499      6.39077        -0.002018      0.004832      0.003828
      2.94722      0.11851      1.83224         0.008881     -0.061192     -0.012458
      1.66639      5.16638      7.74850         0.006144      0.043803     -0.055981
      1.81014     10.50477      7.74520         0.041475      0.019285     -0.038790
      1.81100      2.64321     12.62414         0.011528     -0.015153     -0.018668
      5.26189      9.33176      1.57518         0.008102      0.004736      0.035824
      4.19002     11.74831     12.39115         0.024143      0.044784     -0.013403
     10.72723      0.30092      1.38908        -0.034870      0.011221      0.041822
     11.97133      1.15729      1.43356         0.035663      0.004311      0.021000
     -1.33143      8.80191     10.85691         0.008816     -0.036381     -0.061423
     -0.06440      5.31943     11.36556        -0.001635      0.009244     -0.009216
     -1.86843      6.63100      7.18576        -0.018308     -0.005341      0.014892
      2.22181      6.55742      7.34636         0.017692     -0.035607      0.060817
      6.93980      1.65947      6.71574        -0.015341     -0.013098      0.002720
      5.01711     10.52509     12.11457        -0.011179     -0.013924     -0.025120
      6.70004      9.72813      1.67769        -0.007576      0.010742     -0.003720
     -5.19066     10.53045     12.67127        -0.016020      0.031896      0.011254
      8.49780      3.10754      3.22749        -0.006050     -0.039121      0.002815
      4.89061      5.22780      6.76847        -0.046977     -0.036072     -0.022605
      4.72410      3.01159      2.58979        -0.037912      0.021212      0.036226
      2.36806      9.02778     11.42440         0.041281      0.010889      0.004278
      0.36209     10.30948      7.36935        -0.013398      0.012184      0.004084
      9.18486      5.08132      7.08071         0.018615     -0.024507      0.003652
      0.28670      2.55070     12.50929        -0.003533     -0.003877      0.016150
      2.14474      1.35108      2.27363         0.005456      0.041653     -0.002359
      6.94935      6.53383      2.45190         0.019880      0.002445     -0.011146
     11.19708      3.32246      2.68174         0.031095     -0.017288     -0.010745
     -2.40902     10.97096     11.91270         0.013094     -0.020415     -0.035357
     -1.98171      3.70740     11.31148        -0.002911      0.014046     -0.005957
     -2.16867      3.96442      7.06356         0.022758     -0.029148      0.020110
      4.58422      7.64799      7.20519        -0.022684     -0.013663      0.005680
      4.87801      0.17568      6.81381         0.025958     -0.017188      0.034873
      4.56597      7.82889     11.64406        -0.017645      0.044817      0.026741
      4.77924      8.33875      2.61461        -0.018107      0.014840      0.007137
      4.27499      0.12600      2.60600        -0.015460      0.009852      0.004177
     -4.13074      7.62223      6.76596         0.025943      0.033459      0.004139
      2.29762      3.78275     11.71286         0.025603      0.003922      0.010068
      2.40954      4.04321      2.59734         0.007828     -0.002196      0.013150
      2.88411     11.77580     11.63788        -0.011677     -0.018166      0.008469
      8.83332      8.26731      3.01309        -0.033985      0.007810     -0.003054
      2.47040     11.63981      7.00017        -0.010941     -0.015662      0.010672
      2.49059      4.13403      6.94619         0.022193     -0.003483     -0.034298
     -4.12369      8.34902     11.64107        -0.029692      0.005959      0.028784
      9.51640      0.87173      2.05639         0.052274     -0.000434     -0.055539
     -0.04916      2.98182      1.67070         0.005138      0.004587      0.006314
      0.17659     10.90439     11.38824         0.022090      0.014410     -0.010348
     -2.40470      6.16997     11.25454        -0.010120      0.001073      0.000575
      0.22565      5.04663      7.22373        -0.002648      0.001691      0.009866
      2.55194      9.18568      7.27388         0.008108     -0.003879      0.018996
      4.64002      2.63469      6.83892         0.000129      0.026343     -0.009256
      7.10276      8.51792     12.49136        -0.010671     -0.018850     -0.004876
      4.37411     10.65235      1.94926         0.006114      0.024068      0.008176
      2.45065      1.37191     12.13447         0.006223      0.027003     -0.020096
      9.51300      5.71294      2.52786         0.022180     -0.010402     -0.019019
      6.85278      6.74211      7.01857        -0.044952      0.001476      0.020678
      6.95604      1.10170      2.46935        -0.010632     -0.000463     -0.024477
     -2.18873      9.10132      7.24688        -0.000528      0.023035      0.006086
      2.48636      6.54374     11.42073        -0.018453     -0.017804     -0.048335
      4.36555      5.50206      2.81330        -0.051715     -0.043509      0.017850
     11.62703      1.26564     12.25132        -0.038141     -0.069214      0.002174
     -4.49940     10.63134      2.12254         0.030792      0.010852      0.000718
      9.62567      2.64504      6.64152         0.011624      0.015351      0.018738
     11.58493      3.36017      0.04261        -0.011193      0.015662     -0.002266
     -1.56805     10.97767      9.39252        -0.009923     -0.035951      0.024291
     -1.38819      4.98629      9.29752         0.008000     -0.000499     -0.003830
      3.41678      7.80451      9.47022        -0.019011     -0.030249      0.047798
      5.37676      1.51809      4.76354        -0.012618      0.019519     -0.022937
      4.80426      8.94495      0.18096         0.012475      0.004971     -0.002526
      3.26375      0.21506      0.35148        -0.018838      0.003183      0.001150
     10.34948      4.40326      4.95857         0.000392      0.009586      0.003953
      5.32283      6.92179      4.96248        -0.024927     -0.021927     -0.023374
     -3.18341      7.62883      9.06481         0.027004      0.013418      0.013727
      1.79767      4.87132      9.20403        -0.013634      0.049331      0.054219
      3.75465      3.98625      4.68380         0.006722      0.012655     -0.088948
      3.71878     11.65558     13.93577        -0.026708      0.005534     -0.007318
     -4.71881      8.57267      0.11676         0.001363     -0.000284     -0.010792
      8.64732      0.82051      4.52680         0.020221      0.023618      0.017549
      2.07898     10.64722      9.22074        -0.019424      0.013605      0.039106
      2.22272      2.98365     14.05608        -0.012453      0.014537      0.019549
      8.20316      6.33392      4.69839        -0.013939     -0.001007     -0.011173
 -----------------------------------------------------------------------------------
    total drift:                                0.134999     -0.001745     -0.292667


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1004.02333817 eV

  energy  without entropy=    -1004.02333817  energy(sigma->0) =    -1004.02333817
 
 d Force = 0.1214802E-01[ 0.173E-05, 0.243E-01]  d Energy = 0.1228775E-01-0.140E-03
 d Force = 0.6691085E+01[ 0.660E+01, 0.678E+01]  d Ewald  = 0.5889413E+01 0.802E+00


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


    POTLOK:  cpu time      2.2453: real time      2.2512


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


 stress matrix after NEB project (eV)
     -0.06849     -0.30956      0.14193
     -0.30979     -0.01355      0.13957
      0.14252      0.13979      0.11304
  FORCES: max atom, RMS     0.160802    0.042760
  FORCE total and by dimension    0.446423    0.141141
  Stress total and by dimension    0.537521    0.309790


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


    WAVPRE:  cpu time      0.0168: real time      0.0170
    FEWALD:  cpu time      0.0016: real time      0.0016
    GENKIN:  cpu time      0.0021: real time      0.0021

 real space projection operators:
  total allocation   :      47021.36 KBytes
  max/ min on nodes  :       1791.54       1011.10

    ORTHCH:  cpu time      0.1744: real time      0.1750
    POTLOK:  cpu time      2.3248: real time      2.3312
    EDDIAG:  cpu time      0.4972: real time      0.4984
     LOOP+:  cpu time    418.8937: real time    420.0340


--------------------------------------- Ionic step        4  -------------------------------------------




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


    TRIAL :  cpu time      2.9142: real time      2.9220
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.9214: real time      2.9292

 eigenvalue-minimisations  :  3050
 total energy-change (2. order) : 0.2689566E-01  (-0.7805176E+00)
 number of electron     770.9999864 magnetization       1.0000000
 augmentation part      164.1618339 magnetization       0.0617304

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.65162694
  Ewald energy   TEWEN  =     -3244.01607451
  -Hartree energ DENC   =    -66387.67288966
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.72063138
  PAW double counting   =     84698.05187039   -92132.57888792
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21724.42956066
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.99644245 eV

  energy without entropy =    -1003.99644245  energy(sigma->0) =    -1003.99644245


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




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


    TRIAL :  cpu time      3.1718: real time      3.1798
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.1727: real time      3.1811

 eigenvalue-minimisations  :  3480
 total energy-change (2. order) :-0.2775355E-01  (-0.2775354E-01)
 number of electron     770.9999864 magnetization       1.0000000
 augmentation part      164.1618339 magnetization       0.0617304

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.65162694
  Ewald energy   TEWEN  =     -3244.01607451
  -Hartree energ DENC   =    -66387.67288966
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.72063138
  PAW double counting   =     84698.05187039   -92132.57888792
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21724.45731421
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02419600 eV

  energy without entropy =    -1004.02419600  energy(sigma->0) =    -1004.02419600


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




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


    TRIAL :  cpu time      3.2889: real time      3.2967
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.2899: real time      3.2981

 eigenvalue-minimisations  :  3960
 total energy-change (2. order) :-0.1602912E-02  (-0.1602912E-02)
 number of electron     770.9999864 magnetization       1.0000000
 augmentation part      164.1618339 magnetization       0.0617304

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.65162694
  Ewald energy   TEWEN  =     -3244.01607451
  -Hartree energ DENC   =    -66387.67288966
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.72063138
  PAW double counting   =     84698.05187039   -92132.57888792
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21724.45891713
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02579891 eV

  energy without entropy =    -1004.02579891  energy(sigma->0) =    -1004.02579891


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




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


    TRIAL :  cpu time      3.1089: real time      3.1162
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.1097: real time      3.1175

 eigenvalue-minimisations  :  3680
 total energy-change (2. order) :-0.1855746E-03  (-0.1855748E-03)
 number of electron     770.9999864 magnetization       1.0000000
 augmentation part      164.1618339 magnetization       0.0617304

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.65162694
  Ewald energy   TEWEN  =     -3244.01607451
  -Hartree energ DENC   =    -66387.67288966
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.72063138
  PAW double counting   =     84698.05187039   -92132.57888792
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21724.45910270
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02598448 eV

  energy without entropy =    -1004.02598448  energy(sigma->0) =    -1004.02598448


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




--------------------------------------- Iteration      4(   5)  ---------------------------------------


    TRIAL :  cpu time      3.3390: real time      3.3469
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1471: real time      0.1475
    --------------------------------------------
      LOOP:  cpu time      3.4872: real time      3.4957

 eigenvalue-minimisations  :  3960
 total energy-change (2. order) :-0.1652380E-04  (-0.1652441E-04)
 number of electron     770.9999885 magnetization       1.0000000
 augmentation part      164.1577250 magnetization       0.0622656

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.65162694
  Ewald energy   TEWEN  =     -3244.01607451
  -Hartree energ DENC   =    -66387.67288966
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.72063138
  PAW double counting   =     84698.05187039   -92132.57888792
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21724.45911922
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02600101 eV

  energy without entropy =    -1004.02600101  energy(sigma->0) =    -1004.02600101


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




--------------------------------------- Iteration      4(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4898: real time      0.4909
    SETDIJ:  cpu time      1.8054: real time      1.8096
    TRIAL :  cpu time      1.8800: real time      1.8846
    CORREC:  cpu time      3.0847: real time      3.0922
    CHARGE:  cpu time      0.1467: real time      0.1470
    --------------------------------------------
      LOOP:  cpu time      7.4073: real time      7.4256

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9487074E-03  (-0.2231528E-03)
 number of electron     770.9999884 magnetization       1.0000000
 augmentation part      164.1557971 magnetization       0.0622861

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.65162694
  Ewald energy   TEWEN  =     -3244.01607451
  -Hartree energ DENC   =    -66393.47516009
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.02923109
  PAW double counting   =     84688.81222241   -92122.93762906
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21719.36611068
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02505230 eV

  energy without entropy =    -1004.02505230  energy(sigma->0) =    -1004.02505230


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




--------------------------------------- Iteration      4(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4446: real time      0.4456
    SETDIJ:  cpu time      1.7566: real time      1.7608
    TRIAL :  cpu time      1.8384: real time      1.8429
    CORREC:  cpu time      3.1658: real time      3.1735
    CHARGE:  cpu time      0.1734: real time      0.1738
    --------------------------------------------
      LOOP:  cpu time      7.3794: real time      7.3995

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2183422E-03  (-0.9410381E-03)
 number of electron     770.9999884 magnetization       1.0000000
 augmentation part      164.1577544 magnetization       0.0625142

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.65162694
  Ewald energy   TEWEN  =     -3244.01607451
  -Hartree energ DENC   =    -66392.78895332
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.99672420
  PAW double counting   =     84688.86986011   -92122.83438128
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21720.18091439
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02527064 eV

  energy without entropy =    -1004.02527064  energy(sigma->0) =    -1004.02527064


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




--------------------------------------- Iteration      4(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4525: real time      0.4536
    SETDIJ:  cpu time      1.7503: real time      1.7545
    TRIAL :  cpu time      2.0084: real time      2.0155
    CORREC:  cpu time      3.1990: real time      3.2068
    CHARGE:  cpu time      0.1460: real time      0.1464
    --------------------------------------------
      LOOP:  cpu time      7.5571: real time      7.5780

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9223385E-03  (-0.3674247E-03)
 number of electron     770.9999884 magnetization       1.0000000
 augmentation part      164.1536280 magnetization       0.0623672

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.65162694
  Ewald energy   TEWEN  =     -3244.01607451
  -Hartree energ DENC   =    -66391.18213129
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.89454726
  PAW double counting   =     84692.82772995   -92127.26174047
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.21699246
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02619298 eV

  energy without entropy =    -1004.02619298  energy(sigma->0) =    -1004.02619298


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




--------------------------------------- Iteration      4(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4405: real time      0.4415
    SETDIJ:  cpu time      1.7429: real time      1.7470
    TRIAL :  cpu time      1.8324: real time      1.8370
    CORREC:  cpu time      3.1293: real time      3.1369
    CHARGE:  cpu time      0.1504: real time      0.1508
    --------------------------------------------
      LOOP:  cpu time      7.2965: real time      7.3146

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3503331E-03  (-0.1272416E-03)
 number of electron     770.9999884 magnetization       1.0000000
 augmentation part      164.1525633 magnetization       0.0622719

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.65162694
  Ewald energy   TEWEN  =     -3244.01607451
  -Hartree energ DENC   =    -66390.17262796
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.84205343
  PAW double counting   =     84693.76220830   -92128.03426204
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21722.33630906
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02654331 eV

  energy without entropy =    -1004.02654331  energy(sigma->0) =    -1004.02654331


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




--------------------------------------- Iteration      4(  10)  ---------------------------------------


    POTLOK:  cpu time      0.5164: real time      0.5176
    SETDIJ:  cpu time      1.7474: real time      1.7515
    TRIAL :  cpu time      1.8521: real time      1.8567
    CORREC:  cpu time      3.0758: real time      3.0833
    CHARGE:  cpu time      0.1467: real time      0.1471
    --------------------------------------------
      LOOP:  cpu time      7.3393: real time      7.3574

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1197372E-03  (-0.2704982E-03)
 number of electron     770.9999885 magnetization       1.0000000
 augmentation part      164.1468868 magnetization       0.0621162

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.65162694
  Ewald energy   TEWEN  =     -3244.01607451
  -Hartree energ DENC   =    -66390.21132494
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.84161694
  PAW double counting   =     84694.28661282   -92128.60298931
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21722.25297259
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02666305 eV

  energy without entropy =    -1004.02666305  energy(sigma->0) =    -1004.02666305


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




--------------------------------------- Iteration      4(  11)  ---------------------------------------


    POTLOK:  cpu time      0.4408: real time      0.4418
    SETDIJ:  cpu time      1.7970: real time      1.8012
    TRIAL :  cpu time      1.8289: real time      1.8335
    CORREC:  cpu time      3.1008: real time      3.1083
    CHARGE:  cpu time      0.1487: real time      0.1490
    --------------------------------------------
      LOOP:  cpu time      7.3170: real time      7.3350

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2674468E-03  (-0.1173013E-03)
 number of electron     770.9999885 magnetization       1.0000000
 augmentation part      164.1475909 magnetization       0.0621777

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.65162694
  Ewald energy   TEWEN  =     -3244.01607451
  -Hartree energ DENC   =    -66390.26140638
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.85120101
  PAW double counting   =     84694.03268823   -92128.11823934
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21722.44356805
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02693050 eV

  energy without entropy =    -1004.02693050  energy(sigma->0) =    -1004.02693050


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




--------------------------------------- Iteration      4(  12)  ---------------------------------------


    POTLOK:  cpu time      0.4620: real time      0.4631
    SETDIJ:  cpu time      1.7758: real time      1.7800
    TRIAL :  cpu time      1.9878: real time      1.9927
    CORREC:  cpu time      3.1998: real time      3.2076
    CHARGE:  cpu time      0.1460: real time      0.1464
    --------------------------------------------
      LOOP:  cpu time      7.5723: real time      7.5910

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1489912E-03  (-0.1230686E-03)
 number of electron     770.9999885 magnetization       1.0000000
 augmentation part      164.1542243 magnetization       0.0623397

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.65162694
  Ewald energy   TEWEN  =     -3244.01607451
  -Hartree energ DENC   =    -66390.27139451
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.85631756
  PAW double counting   =     84693.57683473   -92127.64676652
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21722.45446477
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02707949 eV

  energy without entropy =    -1004.02707949  energy(sigma->0) =    -1004.02707949


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




--------------------------------------- Iteration      4(  13)  ---------------------------------------


    POTLOK:  cpu time      0.4397: real time      0.4408
    SETDIJ:  cpu time      1.7374: real time      1.7415
    TRIAL :  cpu time      1.8280: real time      1.8325
    CORREC:  cpu time      3.0636: real time      3.0711
    CHARGE:  cpu time      0.1483: real time      0.1487
    --------------------------------------------
      LOOP:  cpu time      7.2182: real time      7.2358

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1627732E-03  (-0.1027025E-03)
 number of electron     770.9999885 magnetization       1.0000000
 augmentation part      164.1627067 magnetization       0.0624263

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.65162694
  Ewald energy   TEWEN  =     -3244.01607451
  -Hartree energ DENC   =    -66390.44212852
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.86788693
  PAW double counting   =     84693.02824406   -92127.33046932
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21722.06316944
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02724226 eV

  energy without entropy =    -1004.02724226  energy(sigma->0) =    -1004.02724226


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




--------------------------------------- Iteration      4(  14)  ---------------------------------------


    POTLOK:  cpu time      0.4912: real time      0.4924
    SETDIJ:  cpu time      1.7297: real time      1.7338
    TRIAL :  cpu time      1.9352: real time      1.9399
    CORREC:  cpu time      3.1474: real time      3.1551
    CHARGE:  cpu time      0.1463: real time      0.1466
    --------------------------------------------
      LOOP:  cpu time      7.4506: real time      7.4690

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1406870E-03  (-0.3878021E-04)
 number of electron     770.9999884 magnetization       1.0000000
 augmentation part      164.1647697 magnetization       0.0623858

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.65162694
  Ewald energy   TEWEN  =     -3244.01607451
  -Hartree energ DENC   =    -66390.49394150
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.87381404
  PAW double counting   =     84692.36280087   -92126.90770664
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.77474374
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02738295 eV

  energy without entropy =    -1004.02738295  energy(sigma->0) =    -1004.02738295


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




--------------------------------------- Iteration      4(  15)  ---------------------------------------


    POTLOK:  cpu time      0.4422: real time      0.4432
    SETDIJ:  cpu time      1.7572: real time      1.7613
    TRIAL :  cpu time      1.8287: real time      1.8332
    CORREC:  cpu time      3.0785: real time      3.0860
    CHARGE:  cpu time      0.1495: real time      0.1499
    --------------------------------------------
      LOOP:  cpu time      7.2571: real time      7.2749

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4337615E-04  (-0.1774069E-04)
 number of electron     770.9999884 magnetization       1.0000000
 augmentation part      164.1643377 magnetization       0.0623276

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.65162694
  Ewald energy   TEWEN  =     -3244.01607451
  -Hartree energ DENC   =    -66390.47271530
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.87355706
  PAW double counting   =     84692.20228504   -92126.77657038
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.76637677
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02742632 eV

  energy without entropy =    -1004.02742632  energy(sigma->0) =    -1004.02742632


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




--------------------------------------- Iteration      4(  16)  ---------------------------------------


    POTLOK:  cpu time      0.4592: real time      0.4603
    SETDIJ:  cpu time      1.7343: real time      1.7384
    TRIAL :  cpu time      1.9202: real time      1.9251
    CORREC:  cpu time      3.1616: real time      3.1697
    CHARGE:  cpu time      0.1454: real time      0.1457
    --------------------------------------------
      LOOP:  cpu time      7.4221: real time      7.4407

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2045446E-05  (-0.1417223E-04)
 number of electron     770.9999884 magnetization       1.0000000
 augmentation part      164.1632942 magnetization       0.0622828

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.65162694
  Ewald energy   TEWEN  =     -3244.01607451
  -Hartree energ DENC   =    -66390.47591814
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.87302459
  PAW double counting   =     84692.30081603   -92126.84213908
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.79560580
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02742837 eV

  energy without entropy =    -1004.02742837  energy(sigma->0) =    -1004.02742837


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




--------------------------------------- Iteration      4(  17)  ---------------------------------------


    POTLOK:  cpu time      0.4402: real time      0.4412
    SETDIJ:  cpu time      1.7313: real time      1.7354
    TRIAL :  cpu time      1.8286: real time      1.8332
    CORREC:  cpu time      3.0938: real time      3.1013
    CHARGE:  cpu time      0.1457: real time      0.1461
    --------------------------------------------
      LOOP:  cpu time      7.2404: real time      7.2584

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7414899E-05  (-0.1061502E-04)
 number of electron     770.9999884 magnetization       1.0000000
 augmentation part      164.1625377 magnetization       0.0622947

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.65162694
  Ewald energy   TEWEN  =     -3244.01607451
  -Hartree energ DENC   =    -66390.48129089
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.87218688
  PAW double counting   =     84692.47165154   -92126.96444596
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.83791655
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02742095 eV

  energy without entropy =    -1004.02742095  energy(sigma->0) =    -1004.02742095


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




--------------------------------------- Iteration      4(  18)  ---------------------------------------


    POTLOK:  cpu time      0.5062: real time      0.5074
    SETDIJ:  cpu time      1.7429: real time      1.7470
    TRIAL :  cpu time      1.8635: real time      1.8681
    CORREC:  cpu time      3.0949: real time      3.1024
    CHARGE:  cpu time      0.1809: real time      0.1813
    --------------------------------------------
      LOOP:  cpu time      7.3892: real time      7.4075

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6692426E-06  (-0.6080704E-05)
 number of electron     770.9999884 magnetization       1.0000000
 augmentation part      164.1620737 magnetization       0.0623041

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.65162694
  Ewald energy   TEWEN  =     -3244.01607451
  -Hartree energ DENC   =    -66390.46935846
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.87093963
  PAW double counting   =     84692.57985685   -92127.04238130
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.87887237
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02742162 eV

  energy without entropy =    -1004.02742162  energy(sigma->0) =    -1004.02742162


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




--------------------------------------- Iteration      4(  19)  ---------------------------------------


    POTLOK:  cpu time      0.4454: real time      0.4464
    SETDIJ:  cpu time      1.7456: real time      1.7497
    TRIAL :  cpu time      1.8258: real time      1.8303
    CORREC:  cpu time      3.0759: real time      3.0834
    CHARGE:  cpu time      0.1454: real time      0.1457
    --------------------------------------------
      LOOP:  cpu time      7.2391: real time      7.2568

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1170221E-05  (-0.5027368E-05)
 number of electron     770.9999884 magnetization       1.0000000
 augmentation part      164.1616760 magnetization       0.0623082

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.65162694
  Ewald energy   TEWEN  =     -3244.01607451
  -Hartree energ DENC   =    -66390.47059670
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.87030106
  PAW double counting   =     84692.68244626   -92127.13064162
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.89132347
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02742045 eV

  energy without entropy =    -1004.02742045  energy(sigma->0) =    -1004.02742045


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




--------------------------------------- Iteration      4(  20)  ---------------------------------------


    POTLOK:  cpu time      0.4499: real time      0.4509
    SETDIJ:  cpu time      1.7986: real time      1.8029
    TRIAL :  cpu time      1.9391: real time      1.9476
    CORREC:  cpu time      3.1686: real time      3.1762
    CHARGE:  cpu time      0.1457: real time      0.1460
    --------------------------------------------
      LOOP:  cpu time      7.5026: real time      7.5248

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3605383E-06  (-0.4292116E-05)
 number of electron     770.9999884 magnetization       1.0000000
 augmentation part      164.1614485 magnetization       0.0623145

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.65162694
  Ewald energy   TEWEN  =     -3244.01607451
  -Hartree energ DENC   =    -66390.46018250
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.86927834
  PAW double counting   =     84692.75850161   -92127.19135999
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.91605158
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02742009 eV

  energy without entropy =    -1004.02742009  energy(sigma->0) =    -1004.02742009


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




--------------------------------------- Iteration      4(  21)  ---------------------------------------


    POTLOK:  cpu time      0.4406: real time      0.4416
    SETDIJ:  cpu time      1.7552: real time      1.7594
    TRIAL :  cpu time      1.8281: real time      1.8326
    CORREC:  cpu time      3.0566: real time      3.0640
    CHARGE:  cpu time      0.1459: real time      0.1462
    --------------------------------------------
      LOOP:  cpu time      7.2275: real time      7.2451

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1487206E-06  (-0.3863528E-05)
 number of electron     770.9999884 magnetization       1.0000000
 augmentation part      164.1611733 magnetization       0.0623173

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.65162694
  Ewald energy   TEWEN  =     -3244.01607451
  -Hartree energ DENC   =    -66390.46395698
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.86886810
  PAW double counting   =     84692.83835284   -92127.26681693
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.91626130
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02742024 eV

  energy without entropy =    -1004.02742024  energy(sigma->0) =    -1004.02742024


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




--------------------------------------- Iteration      4(  22)  ---------------------------------------


    POTLOK:  cpu time      0.4404: real time      0.4415
    SETDIJ:  cpu time      1.7365: real time      1.7406
    TRIAL :  cpu time      1.8532: real time      1.8578
    CORREC:  cpu time      3.1006: real time      3.1082
    CHARGE:  cpu time      0.1745: real time      0.1749
    --------------------------------------------
      LOOP:  cpu time      7.3062: real time      7.3241

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7658236E-06  (-0.3087081E-05)
 number of electron     770.9999884 magnetization       1.0000000
 augmentation part      164.1611260 magnetization       0.0623237

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.65162694
  Ewald energy   TEWEN  =     -3244.01607451
  -Hartree energ DENC   =    -66390.44776110
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.86773374
  PAW double counting   =     84692.88682790   -92127.30261709
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.94399849
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02742101 eV

  energy without entropy =    -1004.02742101  energy(sigma->0) =    -1004.02742101


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




--------------------------------------- Iteration      4(  23)  ---------------------------------------


    POTLOK:  cpu time      0.4679: real time      0.4690
    SETDIJ:  cpu time      1.7370: real time      1.7411
    TRIAL :  cpu time      1.8276: real time      1.8322
    CORREC:  cpu time      3.0725: real time      3.0800
    CHARGE:  cpu time      0.1492: real time      0.1496
    --------------------------------------------
      LOOP:  cpu time      7.2554: real time      7.2731

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4410103E-06  (-0.2927512E-05)
 number of electron     770.9999884 magnetization       1.0000000
 augmentation part      164.1608637 magnetization       0.0623247

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.65162694
  Ewald energy   TEWEN  =     -3244.01607451
  -Hartree energ DENC   =    -66390.46297753
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.86789802
  PAW double counting   =     84692.95775556   -92127.37918144
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.92331008
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02742145 eV

  energy without entropy =    -1004.02742145  energy(sigma->0) =    -1004.02742145


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




--------------------------------------- Iteration      4(  24)  ---------------------------------------


    POTLOK:  cpu time      0.4541: real time      0.4552
    SETDIJ:  cpu time      1.7785: real time      1.7827
    TRIAL :  cpu time      1.9086: real time      1.9133
    CORREC:  cpu time      3.2468: real time      3.2547
    CHARGE:  cpu time      0.1466: real time      0.1470
    --------------------------------------------
      LOOP:  cpu time      7.5356: real time      7.5542

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1029359E-05  (-0.2227146E-05)
 number of electron     770.9999884 magnetization       1.0000000
 augmentation part      164.1609391 magnetization       0.0623310

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.65162694
  Ewald energy   TEWEN  =     -3244.01607451
  -Hartree energ DENC   =    -66390.43334166
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.86636254
  PAW double counting   =     84692.97313892   -92127.37764512
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.96833118
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02742248 eV

  energy without entropy =    -1004.02742248  energy(sigma->0) =    -1004.02742248


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




--------------------------------------- Iteration      4(  25)  ---------------------------------------


    POTLOK:  cpu time      0.4414: real time      0.4425
    SETDIJ:  cpu time      1.7345: real time      1.7386
    TRIAL :  cpu time      1.8282: real time      1.8327
    CORREC:  cpu time      3.0886: real time      3.0961
    CHARGE:  cpu time      0.1463: real time      0.1466
    --------------------------------------------
      LOOP:  cpu time      7.2397: real time      7.2577

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3829045E-06  (-0.2374122E-05)
 number of electron     770.9999884 magnetization       1.0000000
 augmentation part      164.1606983 magnetization       0.0623314

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.65162694
  Ewald energy   TEWEN  =     -3244.01607451
  -Hartree energ DENC   =    -66390.46005966
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.86708646
  PAW double counting   =     84693.04019679   -92127.45806213
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.92897835
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02742286 eV

  energy without entropy =    -1004.02742286  energy(sigma->0) =    -1004.02742286


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




--------------------------------------- Iteration      4(  26)  ---------------------------------------


    POTLOK:  cpu time      0.4409: real time      0.4419
    SETDIJ:  cpu time      1.7598: real time      1.7640
    TRIAL :  cpu time      1.8648: real time      1.8694
    CORREC:  cpu time      3.1154: real time      3.1230
    CHARGE:  cpu time      0.1463: real time      0.1467
    --------------------------------------------
      LOOP:  cpu time      7.3280: real time      7.3462

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1242632E-05  (-0.1778750E-05)
 number of electron     770.9999884 magnetization       1.0000000
 augmentation part      164.1607894 magnetization       0.0623369

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.65162694
  Ewald energy   TEWEN  =     -3244.01607451
  -Hartree energ DENC   =    -66390.42682330
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.86548481
  PAW double counting   =     84693.04116429   -92127.44150086
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.97814307
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02742410 eV

  energy without entropy =    -1004.02742410  energy(sigma->0) =    -1004.02742410


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




--------------------------------------- Iteration      4(  27)  ---------------------------------------


    POTLOK:  cpu time      0.4486: real time      0.4497
    SETDIJ:  cpu time      1.8213: real time      1.8256
    TRIAL :  cpu time      1.8315: real time      1.8360
    CORREC:  cpu time      3.0962: real time      3.1037
    CHARGE:  cpu time      0.1478: real time      0.1482
    --------------------------------------------
      LOOP:  cpu time      7.3461: real time      7.3643

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5407928E-06  (-0.1935847E-05)
 number of electron     770.9999884 magnetization       1.0000000
 augmentation part      164.1606130 magnetization       0.0623382

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.65162694
  Ewald energy   TEWEN  =     -3244.01607451
  -Hartree energ DENC   =    -66390.45165880
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.86618819
  PAW double counting   =     84693.09836058   -92127.51176212
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.94094652
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02742464 eV

  energy without entropy =    -1004.02742464  energy(sigma->0) =    -1004.02742464


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




--------------------------------------- Iteration      4(  28)  ---------------------------------------


    POTLOK:  cpu time      0.4738: real time      0.4749
    SETDIJ:  cpu time      1.7964: real time      1.8006
    TRIAL :  cpu time      1.9903: real time      1.9953
    CORREC:  cpu time      3.2464: real time      3.2553
    CHARGE:  cpu time      0.1539: real time      0.1543
    --------------------------------------------
      LOOP:  cpu time      7.6620: real time      7.6817

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1262568E-05  (-0.1472797E-05)
 number of electron     770.9999884 magnetization       1.0000000
 augmentation part      164.1606739 magnetization       0.0623427

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.65162694
  Ewald energy   TEWEN  =     -3244.01607451
  -Hartree energ DENC   =    -66390.42627380
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.86492959
  PAW double counting   =     84693.10226553   -92127.50293160
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.97780964
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02742591 eV

  energy without entropy =    -1004.02742591  energy(sigma->0) =    -1004.02742591


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




--------------------------------------- Iteration      4(  29)  ---------------------------------------


    POTLOK:  cpu time      0.4416: real time      0.4427
    SETDIJ:  cpu time      1.7317: real time      1.7357
    TRIAL :  cpu time      1.8283: real time      1.8328
    CORREC:  cpu time      3.1114: real time      3.1189
    CHARGE:  cpu time      0.1463: real time      0.1467
    --------------------------------------------
      LOOP:  cpu time      7.2603: real time      7.2780

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6863265E-06  (-0.1599126E-05)
 number of electron     770.9999884 magnetization       1.0000000
 augmentation part      164.1605538 magnetization       0.0623448

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.65162694
  Ewald energy   TEWEN  =     -3244.01607451
  -Hartree energ DENC   =    -66390.44282299
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.86533746
  PAW double counting   =     84693.14625802   -92127.55609657
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.95249654
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02742659 eV

  energy without entropy =    -1004.02742659  energy(sigma->0) =    -1004.02742659


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




--------------------------------------- Iteration      4(  30)  ---------------------------------------


    POTLOK:  cpu time      0.4416: real time      0.4427
    SETDIJ:  cpu time      1.7411: real time      1.7452
    TRIAL :  cpu time      1.8622: real time      1.8668
    CORREC:  cpu time      3.0836: real time      3.0911
    CHARGE:  cpu time      0.1467: real time      0.1471
    --------------------------------------------
      LOOP:  cpu time      7.2762: real time      7.2941

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1217210E-05  (-0.1251326E-05)
 number of electron     770.9999884 magnetization       1.0000000
 augmentation part      164.1605926 magnetization       0.0623488

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.65162694
  Ewald energy   TEWEN  =     -3244.01607451
  -Hartree energ DENC   =    -66390.42504674
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.86440509
  PAW double counting   =     84693.15390042   -92127.55539652
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.97768408
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02742781 eV

  energy without entropy =    -1004.02742781  energy(sigma->0) =    -1004.02742781


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




--------------------------------------- Iteration      4(  31)  ---------------------------------------


    POTLOK:  cpu time      0.4479: real time      0.4490
    SETDIJ:  cpu time      1.7382: real time      1.7423
    TRIAL :  cpu time      1.8352: real time      1.8398
    CORREC:  cpu time      3.0771: real time      3.0846
    CHARGE:  cpu time      0.1638: real time      0.1642
    --------------------------------------------
      LOOP:  cpu time      7.2631: real time      7.2811

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7578492E-06  (-0.1364271E-05)
 number of electron     770.9999884 magnetization       1.0000000
 augmentation part      164.1605072 magnetization       0.0623512

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.65162694
  Ewald energy   TEWEN  =     -3244.01607451
  -Hartree energ DENC   =    -66390.43541169
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.86459754
  PAW double counting   =     84693.18756636   -92127.59533278
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.96124203
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02742857 eV

  energy without entropy =    -1004.02742857  energy(sigma->0) =    -1004.02742857


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




--------------------------------------- Iteration      4(  32)  ---------------------------------------


    POTLOK:  cpu time      0.4902: real time      0.4914
    SETDIJ:  cpu time      1.7399: real time      1.7441
    TRIAL :  cpu time      1.8437: real time      1.8483
    CORREC:  cpu time      3.2617: real time      3.2713
    CHARGE:  cpu time      0.1565: real time      0.1569
    --------------------------------------------
      LOOP:  cpu time      7.4932: real time      7.5132

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1155844E-05  (-0.1087999E-05)
 number of electron     770.9999884 magnetization       1.0000000
 augmentation part      164.1605421 magnetization       0.0623551

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.65162694
  Ewald energy   TEWEN  =     -3244.01607451
  -Hartree energ DENC   =    -66390.42193131
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.86385890
  PAW double counting   =     84693.19601602   -92127.59793879
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.97982858
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02742972 eV

  energy without entropy =    -1004.02742972  energy(sigma->0) =    -1004.02742972


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




--------------------------------------- Iteration      4(  33)  ---------------------------------------


    POTLOK:  cpu time      0.5121: real time      0.5133
    SETDIJ:  cpu time      1.7584: real time      1.7626
    TRIAL :  cpu time      1.8294: real time      1.8339
    CORREC:  cpu time      3.0978: real time      3.1054
    CHARGE:  cpu time      0.1468: real time      0.1471
    --------------------------------------------
      LOOP:  cpu time      7.3456: real time      7.3637

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7604103E-06  (-0.1222050E-05)
 number of electron     770.9999884 magnetization       1.0000000
 augmentation part      164.1604702 magnetization       0.0623575

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.65162694
  Ewald energy   TEWEN  =     -3244.01607451
  -Hartree energ DENC   =    -66390.42989295
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.86398110
  PAW double counting   =     84693.22388182   -92127.63102732
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.96676717
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02743048 eV

  energy without entropy =    -1004.02743048  energy(sigma->0) =    -1004.02743048


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




--------------------------------------- Iteration      4(  34)  ---------------------------------------


    POTLOK:  cpu time      0.4420: real time      0.4430
    SETDIJ:  cpu time      1.7429: real time      1.7470
    TRIAL :  cpu time      1.9056: real time      1.9103
    CORREC:  cpu time      3.0893: real time      3.0968
    CHARGE:  cpu time      0.1463: real time      0.1467
    --------------------------------------------
      LOOP:  cpu time      7.3273: real time      7.3451

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1141743E-05  (-0.9283183E-06)
 number of electron     770.9999884 magnetization       1.0000000
 augmentation part      164.1605144 magnetization       0.0623612

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.65162694
  Ewald energy   TEWEN  =     -3244.01607451
  -Hartree energ DENC   =    -66390.41717435
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.86329179
  PAW double counting   =     84693.23030477   -92127.63222678
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.98402108
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02743163 eV

  energy without entropy =    -1004.02743163  energy(sigma->0) =    -1004.02743163


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




--------------------------------------- Iteration      4(  35)  ---------------------------------------


    POTLOK:  cpu time      0.4426: real time      0.4436
    SETDIJ:  cpu time      1.8395: real time      1.8439
    TRIAL :  cpu time      1.8378: real time      1.8424
    CORREC:  cpu time      3.0921: real time      3.0996
    CHARGE:  cpu time      0.1470: real time      0.1473
    --------------------------------------------
      LOOP:  cpu time      7.3598: real time      7.3779

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6707269E-06  (-0.1084799E-05)
 number of electron     770.9999884 magnetization       1.0000000
 augmentation part      164.1604497 magnetization       0.0623635

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.65162694
  Ewald energy   TEWEN  =     -3244.01607451
  -Hartree energ DENC   =    -66390.42549935
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.86345269
  PAW double counting   =     84693.25542057   -92127.66286347
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.97033676
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02743230 eV

  energy without entropy =    -1004.02743230  energy(sigma->0) =    -1004.02743230


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




--------------------------------------- Iteration      4(  36)  ---------------------------------------


    POTLOK:  cpu time      0.4468: real time      0.4479
    SETDIJ:  cpu time      1.7555: real time      1.7596
    TRIAL :  cpu time      1.8451: real time      1.8497
    CORREC:  cpu time      3.1501: real time      3.1578
    CHARGE:  cpu time      0.1497: real time      0.1501
    --------------------------------------------
      LOOP:  cpu time      7.3484: real time      7.3663

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1054999E-05  (-0.7562684E-06)
 number of electron     770.9999884 magnetization       1.0000000
 augmentation part      164.1604941 magnetization       0.0623667

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.65162694
  Ewald energy   TEWEN  =     -3244.01607451
  -Hartree energ DENC   =    -66390.41258739
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.86277827
  PAW double counting   =     84693.25880425   -92127.66110418
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.98771832
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02743335 eV

  energy without entropy =    -1004.02743335  energy(sigma->0) =    -1004.02743335


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




--------------------------------------- Iteration      4(  37)  ---------------------------------------


    POTLOK:  cpu time      0.5245: real time      0.5258
    SETDIJ:  cpu time      1.8571: real time      1.8615
    TRIAL :  cpu time      1.8861: real time      1.8908
    CORREC:  cpu time      3.0565: real time      3.0649
    CHARGE:  cpu time      0.1467: real time      0.1470
    --------------------------------------------
      LOOP:  cpu time      7.4717: real time      7.4910

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4735484E-06  (-0.8735356E-06)
 number of electron     770.9999884 magnetization       1.0000000
 augmentation part      164.1604629 magnetization       0.0623685

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.65162694
  Ewald energy   TEWEN  =     -3244.01607451
  -Hartree energ DENC   =    -66390.42002484
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.86294220
  PAW double counting   =     84693.27887031   -92127.68614080
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.97547473
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02743383 eV

  energy without entropy =    -1004.02743383  energy(sigma->0) =    -1004.02743383


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




--------------------------------------- Iteration      4(  38)  ---------------------------------------


    POTLOK:  cpu time      0.4431: real time      0.4442
    SETDIJ:  cpu time      1.7758: real time      1.7800
    TRIAL :  cpu time      1.8553: real time      1.8598
    CORREC:  cpu time      3.1104: real time      3.1180
    CHARGE:  cpu time      0.1560: real time      0.1563
    --------------------------------------------
      LOOP:  cpu time      7.3414: real time      7.3596

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7065973E-06  (-0.7966591E-06)
 number of electron     770.9999884 magnetization       1.0000000
 augmentation part      164.1604852 magnetization       0.0623711

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.65162694
  Ewald energy   TEWEN  =     -3244.01607451
  -Hartree energ DENC   =    -66390.41270803
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.86253396
  PAW double counting   =     84693.28303503   -92127.68780584
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.98488368
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02743453 eV

  energy without entropy =    -1004.02743453  energy(sigma->0) =    -1004.02743453


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




--------------------------------------- Iteration      4(  39)  ---------------------------------------


    POTLOK:  cpu time      0.4452: real time      0.4462
    SETDIJ:  cpu time      1.7405: real time      1.7446
    TRIAL :  cpu time      1.9264: real time      1.9311
    CORREC:  cpu time      3.0678: real time      3.0753
    CHARGE:  cpu time      0.1462: real time      0.1466
    --------------------------------------------
      LOOP:  cpu time      7.3267: real time      7.3450

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5315524E-06  (-0.8962681E-06)
 number of electron     770.9999884 magnetization       1.0000000
 augmentation part      164.1604701 magnetization       0.0623733

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.65162694
  Ewald energy   TEWEN  =     -3244.01607451
  -Hartree energ DENC   =    -66390.41556170
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.86254009
  PAW double counting   =     84693.29604711   -92127.70335156
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.97950303
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02743506 eV

  energy without entropy =    -1004.02743506  energy(sigma->0) =    -1004.02743506


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




--------------------------------------- Iteration      4(  40)  ---------------------------------------


    POTLOK:  cpu time      0.4420: real time      0.4430
    SETDIJ:  cpu time      1.7416: real time      1.7457
    TRIAL :  cpu time      1.8847: real time      1.8893
    CORREC:  cpu time      3.1381: real time      3.1509
    CHARGE:  cpu time      0.1561: real time      0.1567
    --------------------------------------------
      LOOP:  cpu time      7.3635: real time      7.3868

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7289345E-06  (-0.8418679E-06)
 number of electron     770.9999884 magnetization       1.0000000
 augmentation part      164.1604955 magnetization       0.0623762

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.65162694
  Ewald energy   TEWEN  =     -3244.01607451
  -Hartree energ DENC   =    -66390.41077348
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.86223134
  PAW double counting   =     84693.30250786   -92127.70865182
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.98514373
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02743579 eV

  energy without entropy =    -1004.02743579  energy(sigma->0) =    -1004.02743579


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




--------------------------------------- Iteration      4(  41)  ---------------------------------------


    POTLOK:  cpu time      0.5217: real time      0.5231
    SETDIJ:  cpu time      1.7478: real time      1.7526
    TRIAL :  cpu time      1.8306: real time      1.8358
    CORREC:  cpu time      3.1515: real time      3.1602
    CHARGE:  cpu time      0.1462: real time      0.1466
    --------------------------------------------
      LOOP:  cpu time      7.3986: real time      7.4195

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6276823E-06  (-0.9178592E-06)
 number of electron     770.9999884 magnetization       1.0000000
 augmentation part      164.1604698 magnetization       0.0623784

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.65162694
  Ewald energy   TEWEN  =     -3244.01607451
  -Hartree energ DENC   =    -66390.41349322
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.86221742
  PAW double counting   =     84693.31664210   -92127.72547720
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.97971954
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02743642 eV

  energy without entropy =    -1004.02743642  energy(sigma->0) =    -1004.02743642


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




--------------------------------------- Iteration      4(  42)  ---------------------------------------


    POTLOK:  cpu time      0.4408: real time      0.4420
    SETDIJ:  cpu time      1.7886: real time      1.7933
    TRIAL :  cpu time      1.9231: real time      1.9286
    CORREC:  cpu time      3.1595: real time      3.1674
    CHARGE:  cpu time      0.1554: real time      0.1557
    --------------------------------------------
      LOOP:  cpu time      7.4679: real time      7.4881

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8180941E-06  (-0.7124782E-06)
 number of electron     770.9999884 magnetization       1.0000000
 augmentation part      164.1605221 magnetization       0.0623817

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.65162694
  Ewald energy   TEWEN  =     -3244.01607451
  -Hartree energ DENC   =    -66390.40593134
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.86179165
  PAW double counting   =     84693.32074643   -92127.72716898
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.98926903
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02743724 eV

  energy without entropy =    -1004.02743724  energy(sigma->0) =    -1004.02743724


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




--------------------------------------- Iteration      4(  43)  ---------------------------------------


    POTLOK:  cpu time      0.4427: real time      0.4438
    SETDIJ:  cpu time      1.7411: real time      1.7453
    TRIAL :  cpu time      1.8433: real time      1.8479
    CORREC:  cpu time      3.0799: real time      3.0874
    CHARGE:  cpu time      0.1459: real time      0.1463
    --------------------------------------------
      LOOP:  cpu time      7.2540: real time      7.2720

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4689500E-06  (-0.8359964E-06)
 number of electron     770.9999884 magnetization       1.0000000
 augmentation part      164.1604709 magnetization       0.0623833

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.65162694
  Ewald energy   TEWEN  =     -3244.01607451
  -Hartree energ DENC   =    -66390.41326917
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.86196402
  PAW double counting   =     84693.33920694   -92127.75076184
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.97697168
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02743771 eV

  energy without entropy =    -1004.02743771  energy(sigma->0) =    -1004.02743771


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




--------------------------------------- Iteration      4(  44)  ---------------------------------------


    POTLOK:  cpu time      0.4432: real time      0.4443
    SETDIJ:  cpu time      1.7397: real time      1.7438
    TRIAL :  cpu time      1.8598: real time      1.8645
    CORREC:  cpu time      3.1876: real time      3.1953
    CHARGE:  cpu time      0.1773: real time      0.1777
    --------------------------------------------
      LOOP:  cpu time      7.4085: real time      7.4269

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7639464E-06  (-0.5797286E-06)
 number of electron     770.9999884 magnetization       1.0000000
 augmentation part      164.1605441 magnetization       0.0623867

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.65162694
  Ewald energy   TEWEN  =     -3244.01607451
  -Hartree energ DENC   =    -66390.40011834
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.86133037
  PAW double counting   =     84693.33630465   -92127.74267710
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.99467208
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02743847 eV

  energy without entropy =    -1004.02743847  energy(sigma->0) =    -1004.02743847


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




--------------------------------------- Iteration      4(  45)  ---------------------------------------


    POTLOK:  cpu time      0.4947: real time      0.4958
    SETDIJ:  cpu time      1.9811: real time      1.9857
    TRIAL :  cpu time      1.8279: real time      1.8324
    CORREC:  cpu time      3.0795: real time      3.0870
    CHARGE:  cpu time      0.1457: real time      0.1461
    --------------------------------------------
      LOOP:  cpu time      7.5296: real time      7.5482

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3028254E-06  (-0.7521265E-06)
 number of electron     770.9999884 magnetization       1.0000000
 augmentation part      164.1605020 magnetization       0.0623883

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.65162694
  Ewald energy   TEWEN  =     -3244.01607451
  -Hartree energ DENC   =    -66390.41109834
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.86166131
  PAW double counting   =     84693.35692935   -92127.77026670
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.97705843
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02743877 eV

  energy without entropy =    -1004.02743877  energy(sigma->0) =    -1004.02743877


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




--------------------------------------- Iteration      4(  46)  ---------------------------------------


    POTLOK:  cpu time      0.4427: real time      0.4437
    SETDIJ:  cpu time      1.7326: real time      1.7367
    TRIAL :  cpu time      1.8421: real time      1.8466
    CORREC:  cpu time      3.1647: real time      3.1723
    CHARGE:  cpu time      0.1502: real time      0.1506
    --------------------------------------------
      LOOP:  cpu time      7.3331: real time      7.3512

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7074996E-06  (-0.5312832E-06)
 number of electron     770.9999884 magnetization       1.0000000
 augmentation part      164.1605674 magnetization       0.0623915

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.65162694
  Ewald energy   TEWEN  =     -3244.01607451
  -Hartree energ DENC   =    -66390.39862922
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.86106317
  PAW double counting   =     84693.35359597   -92127.76229126
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.99357216
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02743948 eV

  energy without entropy =    -1004.02743948  energy(sigma->0) =    -1004.02743948


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




--------------------------------------- Iteration      4(  47)  ---------------------------------------


    POTLOK:  cpu time      0.4470: real time      0.4481
    SETDIJ:  cpu time      1.7478: real time      1.7519
    TRIAL :  cpu time      1.8686: real time      1.8732
    CORREC:  cpu time      3.0675: real time      3.0749
    CHARGE:  cpu time      0.1461: real time      0.1465
    --------------------------------------------
      LOOP:  cpu time      7.2776: real time      7.2987

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3225578E-06  (-0.6804585E-06)
 number of electron     770.9999884 magnetization       1.0000000
 augmentation part      164.1605472 magnetization       0.0623933

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.65162694
  Ewald energy   TEWEN  =     -3244.01607451
  -Hartree energ DENC   =    -66390.40725841
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.86130622
  PAW double counting   =     84693.37094456   -92127.78555285
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.97927335
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02743980 eV

  energy without entropy =    -1004.02743980  energy(sigma->0) =    -1004.02743980


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




--------------------------------------- Iteration      4(  48)  ---------------------------------------


    POTLOK:  cpu time      0.4435: real time      0.4446
    SETDIJ:  cpu time      1.7525: real time      1.7566
    TRIAL :  cpu time      1.8961: real time      1.9008
    CORREC:  cpu time      3.1071: real time      3.1167
    CHARGE:  cpu time      0.1556: real time      0.1560
    --------------------------------------------
      LOOP:  cpu time      7.3560: real time      7.3759

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6779155E-06  (-0.5056762E-06)
 number of electron     770.9999884 magnetization       1.0000000
 augmentation part      164.1606024 magnetization       0.0623962

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.65162694
  Ewald energy   TEWEN  =     -3244.01607451
  -Hartree energ DENC   =    -66390.39780225
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.86082908
  PAW double counting   =     84693.36996990   -92127.78172428
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.99110696
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02744048 eV

  energy without entropy =    -1004.02744048  energy(sigma->0) =    -1004.02744048


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




--------------------------------------- Iteration      4(  49)  ---------------------------------------


    POTLOK:  cpu time      0.5134: real time      0.5146
    SETDIJ:  cpu time      1.9520: real time      1.9566
    TRIAL :  cpu time      1.8302: real time      1.8347
    CORREC:  cpu time      3.0670: real time      3.0745
    CHARGE:  cpu time      0.1480: real time      0.1484
    --------------------------------------------
      LOOP:  cpu time      7.5116: real time      7.5301

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3743626E-06  (-0.6426304E-06)
 number of electron     770.9999884 magnetization       1.0000000
 augmentation part      164.1605944 magnetization       0.0623979

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.65162694
  Ewald energy   TEWEN  =     -3244.01607451
  -Hartree energ DENC   =    -66390.40355775
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.86096158
  PAW double counting   =     84693.38367408   -92127.80005436
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.98085843
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02744086 eV

  energy without entropy =    -1004.02744086  energy(sigma->0) =    -1004.02744086


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




--------------------------------------- Iteration      4(  50)  ---------------------------------------


    POTLOK:  cpu time      0.4418: real time      0.4429
    SETDIJ:  cpu time      1.7315: real time      1.7356
    TRIAL :  cpu time      1.8354: real time      1.8399
    CORREC:  cpu time      3.1992: real time      3.2069
    CHARGE:  cpu time      0.1513: real time      0.1517
    --------------------------------------------
      LOOP:  cpu time      7.3603: real time      7.3783

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6836926E-06  (-0.4766987E-06)
 number of electron     770.9999884 magnetization       1.0000000
 augmentation part      164.1606458 magnetization       0.0624009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.65162694
  Ewald energy   TEWEN  =     -3244.01607451
  -Hartree energ DENC   =    -66390.39552885
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.86054307
  PAW double counting   =     84693.38343375   -92127.79785971
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.99042382
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02744154 eV

  energy without entropy =    -1004.02744154  energy(sigma->0) =    -1004.02744154


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




--------------------------------------- Iteration      4(  51)  ---------------------------------------


    POTLOK:  cpu time      0.4524: real time      0.4534
    SETDIJ:  cpu time      1.7769: real time      1.7811
    TRIAL :  cpu time      1.8885: real time      1.8932
    CORREC:  cpu time      3.1019: real time      3.1095
    CHARGE:  cpu time      0.1467: real time      0.1471
    --------------------------------------------
      LOOP:  cpu time      7.3674: real time      7.3855

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3805180E-06  (-0.5609062E-06)
 number of electron     770.9999884 magnetization       1.0000000
 augmentation part      164.1606429 magnetization       0.0624025

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.65162694
  Ewald energy   TEWEN  =     -3244.01607451
  -Hartree energ DENC   =    -66390.40020393
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.86064027
  PAW double counting   =     84693.39505880   -92127.81358027
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.98175082
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02744192 eV

  energy without entropy =    -1004.02744192  energy(sigma->0) =    -1004.02744192


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




--------------------------------------- Iteration      4(  52)  ---------------------------------------


    POTLOK:  cpu time      0.4441: real time      0.4451
    SETDIJ:  cpu time      1.7385: real time      1.7426
    TRIAL :  cpu time      1.9158: real time      1.9205
    CORREC:  cpu time      3.1051: real time      3.1127
    CHARGE:  cpu time      0.1764: real time      0.1768
    --------------------------------------------
      LOOP:  cpu time      7.3806: real time      7.3989

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5453912E-06  (-0.4539014E-06)
 number of electron     770.9999884 magnetization       1.0000000
 augmentation part      164.1606766 magnetization       0.0624047

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.65162694
  Ewald energy   TEWEN  =     -3244.01607451
  -Hartree energ DENC   =    -66390.39384397
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.86030731
  PAW double counting   =     84693.39460550   -92127.81172156
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.98918378
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02744247 eV

  energy without entropy =    -1004.02744247  energy(sigma->0) =    -1004.02744247


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




--------------------------------------- Iteration      4(  53)  ---------------------------------------


    POTLOK:  cpu time      0.5254: real time      0.5266
    SETDIJ:  cpu time      1.7946: real time      1.7988
    TRIAL :  cpu time      1.8396: real time      1.8442
    CORREC:  cpu time      3.0899: real time      3.0974
    CHARGE:  cpu time      0.1465: real time      0.1469
    --------------------------------------------
      LOOP:  cpu time      7.3974: real time      7.4154

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3349560E-06  (-0.9705364E-06)
 number of electron     770.9999884 magnetization       1.0000000
 augmentation part      164.1607378 magnetization       0.0624102

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.65162694
  Ewald energy   TEWEN  =     -3244.01607451
  -Hartree energ DENC   =    -66390.39632088
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.86034463
  PAW double counting   =     84693.40168718   -92127.82133924
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.98420852
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02744280 eV

  energy without entropy =    -1004.02744280  energy(sigma->0) =    -1004.02744280


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




--------------------------------------- Iteration      4(  54)  ---------------------------------------


    POTLOK:  cpu time      0.4445: real time      0.4456
    SETDIJ:  cpu time      1.7706: real time      1.7748
    TRIAL :  cpu time      1.8303: real time      1.8349
    CORREC:  cpu time      3.1027: real time      3.1102
    CHARGE:  cpu time      0.1742: real time      0.1747
    --------------------------------------------
      LOOP:  cpu time      7.3235: real time      7.3413

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9782525E-06  (-0.5898903E-06)
 number of electron     770.9999884 magnetization       1.0000000
 augmentation part      164.1607197 magnetization       0.0624109

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.65162694
  Ewald energy   TEWEN  =     -3244.01607451
  -Hartree energ DENC   =    -66390.39655246
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.86018234
  PAW double counting   =     84693.41453420   -92127.83793911
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.98006279
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02744378 eV

  energy without entropy =    -1004.02744378  energy(sigma->0) =    -1004.02744378


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




--------------------------------------- Iteration      4(  55)  ---------------------------------------


    POTLOK:  cpu time      0.4514: real time      0.4524
    SETDIJ:  cpu time      1.7462: real time      1.7503
    TRIAL :  cpu time      1.9369: real time      1.9417
    CORREC:  cpu time      3.1343: real time      3.1419
    CHARGE:  cpu time      0.1468: real time      0.1471
    --------------------------------------------
      LOOP:  cpu time      7.4163: real time      7.4346

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5400507E-06  (-0.9039795E-06)
 number of electron     770.9999884 magnetization       1.0000000
 augmentation part      164.1607564 magnetization       0.0624154

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.65162694
  Ewald energy   TEWEN  =     -3244.01607451
  -Hartree energ DENC   =    -66390.38893127
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.85982877
  PAW double counting   =     84693.41031556   -92127.83110163
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.98994978
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02744432 eV

  energy without entropy =    -1004.02744432  energy(sigma->0) =    -1004.02744432


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




--------------------------------------- Iteration      4(  56)  ---------------------------------------


    POTLOK:  cpu time      0.4420: real time      0.4430
    SETDIJ:  cpu time      1.7617: real time      1.7658
    TRIAL :  cpu time      1.8648: real time      1.8694
    CORREC:  cpu time      3.1340: real time      3.1416
    CHARGE:  cpu time      0.1524: real time      0.1528
    --------------------------------------------
      LOOP:  cpu time      7.3558: real time      7.3739

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9573268E-06  (-0.5100369E-06)
 number of electron     770.9999884 magnetization       1.0000000
 augmentation part      164.1608011 magnetization       0.0624178

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.65162694
  Ewald energy   TEWEN  =     -3244.01607451
  -Hartree energ DENC   =    -66390.38570794
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.85955523
  PAW double counting   =     84693.41747816   -92127.83982616
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.99133859
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02744528 eV

  energy without entropy =    -1004.02744528  energy(sigma->0) =    -1004.02744528


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




--------------------------------------- Iteration      4(  57)  ---------------------------------------


    POTLOK:  cpu time      0.5263: real time      0.5276
    SETDIJ:  cpu time      2.0866: real time      2.0915
    TRIAL :  cpu time      1.9306: real time      1.9354
    CORREC:  cpu time      3.1290: real time      3.1367
    CHARGE:  cpu time      0.1476: real time      0.1480
    --------------------------------------------
      LOOP:  cpu time      7.8209: real time      7.8403

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4105386E-06  (-0.5029958E-06)
 number of electron     770.9999884 magnetization       1.0000000
 augmentation part      164.1607996 magnetization       0.0624185

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.65162694
  Ewald energy   TEWEN  =     -3244.01607451
  -Hartree energ DENC   =    -66390.39082138
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.85970120
  PAW double counting   =     84693.42680946   -92127.85286667
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.98266232
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02744569 eV

  energy without entropy =    -1004.02744569  energy(sigma->0) =    -1004.02744569


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




--------------------------------------- Iteration      4(  58)  ---------------------------------------


    POTLOK:  cpu time      0.4432: real time      0.4443
    SETDIJ:  cpu time      1.7554: real time      1.7596
    TRIAL :  cpu time      1.8321: real time      1.8366
    CORREC:  cpu time      3.1301: real time      3.1377
    CHARGE:  cpu time      0.1523: real time      0.1527
    --------------------------------------------
      LOOP:  cpu time      7.3140: real time      7.3320

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5284965E-06  (-0.3930188E-06)
 number of electron     770.9999884 magnetization       1.0000000
 augmentation part      164.1608315 magnetization       0.0624203

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.65162694
  Ewald energy   TEWEN  =     -3244.01607451
  -Hartree energ DENC   =    -66390.38610693
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.85945218
  PAW double counting   =     84693.42630607   -92127.85133354
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.98815802
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02744622 eV

  energy without entropy =    -1004.02744622  energy(sigma->0) =    -1004.02744622


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




--------------------------------------- Iteration      4(  59)  ---------------------------------------


    POTLOK:  cpu time      0.4549: real time      0.4560
    SETDIJ:  cpu time      1.7411: real time      1.7453
    TRIAL :  cpu time      1.8726: real time      1.8772
    CORREC:  cpu time      3.1238: real time      3.1314
    CHARGE:  cpu time      0.1470: real time      0.1473
    --------------------------------------------
      LOOP:  cpu time      7.3403: real time      7.3584

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3130117E-06  (-0.4191787E-06)
 number of electron     770.9999884 magnetization       1.0000000
 augmentation part      164.1608320 magnetization       0.0624209

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.65162694
  Ewald energy   TEWEN  =     -3244.01607451
  -Hartree energ DENC   =    -66390.38905215
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.85951626
  PAW double counting   =     84693.43303484   -92127.86057420
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.98276532
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02744653 eV

  energy without entropy =    -1004.02744653  energy(sigma->0) =    -1004.02744653


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




--------------------------------------- Iteration      4(  60)  ---------------------------------------


    POTLOK:  cpu time      0.4421: real time      0.4432
    SETDIJ:  cpu time      1.7413: real time      1.7454
    TRIAL :  cpu time      1.9000: real time      1.9046
    CORREC:  cpu time      3.0942: real time      3.1017
    CHARGE:  cpu time      0.1601: real time      0.1604
    --------------------------------------------
      LOOP:  cpu time      7.3383: real time      7.3566

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3500609E-06  (-0.4130857E-06)
 number of electron     770.9999884 magnetization       1.0000000
 augmentation part      164.1608516 magnetization       0.0624221

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.65162694
  Ewald energy   TEWEN  =     -3244.01607451
  -Hartree energ DENC   =    -66390.38640016
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.85936915
  PAW double counting   =     84693.43313569   -92127.86017230
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.98577328
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02744688 eV

  energy without entropy =    -1004.02744688  energy(sigma->0) =    -1004.02744688


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




--------------------------------------- Iteration      4(  61)  ---------------------------------------


    POTLOK:  cpu time      0.5256: real time      0.5268
    SETDIJ:  cpu time      1.7631: real time      1.7673
    TRIAL :  cpu time      1.8394: real time      1.8440
    CORREC:  cpu time      3.0558: real time      3.0632
    CHARGE:  cpu time      0.1542: real time      0.1545
    --------------------------------------------
      LOOP:  cpu time      7.3393: real time      7.3571

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3260502E-06  (-0.8156399E-06)
 number of electron     770.9999884 magnetization       1.0000000
 augmentation part      164.1608844 magnetization       0.0624248

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.65162694
  Ewald energy   TEWEN  =     -3244.01607451
  -Hartree energ DENC   =    -66390.38767555
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.85937811
  PAW double counting   =     84693.43718805   -92127.86565178
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.98308006
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02744720 eV

  energy without entropy =    -1004.02744720  energy(sigma->0) =    -1004.02744720


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




--------------------------------------- Iteration      4(  62)  ---------------------------------------


    POTLOK:  cpu time      0.4853: real time      0.4865
    SETDIJ:  cpu time      1.7387: real time      1.7428
    TRIAL :  cpu time      1.8295: real time      1.8340
    CORREC:  cpu time      3.0950: real time      3.1025
    CHARGE:  cpu time      0.1464: real time      0.1467
    --------------------------------------------
      LOOP:  cpu time      7.2958: real time      7.3139

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8425704E-06  (-0.4808954E-06)
 number of electron     770.9999884 magnetization       1.0000000
 augmentation part      164.1608848 magnetization       0.0624255

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.65162694
  Ewald energy   TEWEN  =     -3244.01607451
  -Hartree energ DENC   =    -66390.38722907
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.85925082
  PAW double counting   =     84693.44368009   -92127.87396723
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.98157668
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02744805 eV

  energy without entropy =    -1004.02744805  energy(sigma->0) =    -1004.02744805


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




--------------------------------------- Iteration      4(  63)  ---------------------------------------


    POTLOK:  cpu time      0.4417: real time      0.4427
    SETDIJ:  cpu time      1.7466: real time      1.7508
    TRIAL :  cpu time      1.9245: real time      1.9293
    CORREC:  cpu time      3.1142: real time      3.1218
    CHARGE:  cpu time      0.1468: real time      0.1471
    --------------------------------------------
      LOOP:  cpu time      7.3750: real time      7.3931

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4332542E-06  (-0.7312548E-06)
 number of electron     770.9999884 magnetization       1.0000000
 augmentation part      164.1609216 magnetization       0.0624282

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.65162694
  Ewald energy   TEWEN  =     -3244.01607451
  -Hartree energ DENC   =    -66390.38475602
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.85911546
  PAW double counting   =     84693.44317275   -92127.87291900
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.98445570
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02744848 eV

  energy without entropy =    -1004.02744848  energy(sigma->0) =    -1004.02744848


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




--------------------------------------- Iteration      4(  64)  ---------------------------------------


    POTLOK:  cpu time      0.4442: real time      0.4453
    SETDIJ:  cpu time      1.8130: real time      1.8173
    TRIAL :  cpu time      1.8675: real time      1.8722
    CORREC:  cpu time      3.1110: real time      3.1186
    CHARGE:  cpu time      0.1476: real time      0.1479
    --------------------------------------------
      LOOP:  cpu time      7.3845: real time      7.4025

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7681083E-06  (-0.5016387E-06)
 number of electron     770.9999884 magnetization       1.0000000
 augmentation part      164.1609320 magnetization       0.0624289

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.65162694
  Ewald energy   TEWEN  =     -3244.01607451
  -Hartree energ DENC   =    -66390.38578835
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.85906151
  PAW double counting   =     84693.44948006   -92127.88149961
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.98109689
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02744925 eV

  energy without entropy =    -1004.02744925  energy(sigma->0) =    -1004.02744925


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




--------------------------------------- Iteration      4(  65)  ---------------------------------------


    POTLOK:  cpu time      0.4446: real time      0.4457
    SETDIJ:  cpu time      1.7761: real time      1.7816
    TRIAL :  cpu time      1.9543: real time      1.9599
    CORREC:  cpu time      3.0694: real time      3.0779
    CHARGE:  cpu time      0.1467: real time      0.1471
    --------------------------------------------
      LOOP:  cpu time      7.3922: real time      7.4134

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4766625E-06  (-0.6601545E-06)
 number of electron     770.9999884 magnetization       1.0000000
 augmentation part      164.1609620 magnetization       0.0624307

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.65162694
  Ewald energy   TEWEN  =     -3244.01607451
  -Hartree energ DENC   =    -66390.38519598
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.85900052
  PAW double counting   =     84693.45063587   -92127.88306509
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.98121908
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02744973 eV

  energy without entropy =    -1004.02744973  energy(sigma->0) =    -1004.02744973


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




--------------------------------------- Iteration      4(  66)  ---------------------------------------


    POTLOK:  cpu time      0.4424: real time      0.4435
    SETDIJ:  cpu time      1.7373: real time      1.7420
    TRIAL :  cpu time      1.8315: real time      1.8369
    CORREC:  cpu time      3.0820: real time      3.0907
    CHARGE:  cpu time      0.1783: real time      0.1787
    --------------------------------------------
      LOOP:  cpu time      7.2723: real time      7.2932

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6996124E-06  (-0.5249034E-06)
 number of electron     770.9999884 magnetization       1.0000000
 augmentation part      164.1609662 magnetization       0.0624311

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.65162694
  Ewald energy   TEWEN  =     -3244.01607451
  -Hartree energ DENC   =    -66390.38589568
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.85894852
  PAW double counting   =     84693.45494926   -92127.88911934
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.97872721
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02745042 eV

  energy without entropy =    -1004.02745042  energy(sigma->0) =    -1004.02745042


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




--------------------------------------- Iteration      4(  67)  ---------------------------------------


    POTLOK:  cpu time      0.4792: real time      0.4807
    SETDIJ:  cpu time      1.7510: real time      1.7555
    TRIAL :  cpu time      1.8607: real time      1.8654
    CORREC:  cpu time      3.1474: real time      3.1551
    CHARGE:  cpu time      0.1470: real time      0.1474
    --------------------------------------------
      LOOP:  cpu time      7.3860: real time      7.4052

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5326729E-06  (-0.3586459E-06)
 number of electron     770.9999884 magnetization       1.0000000
 augmentation part      164.1610006 magnetization       0.0624327

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.65162694
  Ewald energy   TEWEN  =     -3244.01607451
  -Hartree energ DENC   =    -66390.38429871
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.85884950
  PAW double counting   =     84693.45458878   -92127.88855521
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.98042933
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02745096 eV

  energy without entropy =    -1004.02745096  energy(sigma->0) =    -1004.02745096


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




--------------------------------------- Iteration      4(  68)  ---------------------------------------


    POTLOK:  cpu time      0.4435: real time      0.4446
    SETDIJ:  cpu time      1.7587: real time      1.7628
    TRIAL :  cpu time      1.8319: real time      1.8365
    CORREC:  cpu time      3.1448: real time      3.1525
    CHARGE:  cpu time      0.1522: real time      0.1525
    --------------------------------------------
      LOOP:  cpu time      7.3320: real time      7.3501

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3399473E-06  (-0.4734757E-06)
 number of electron     770.9999884 magnetization       1.0000000
 augmentation part      164.1609453 magnetization       0.0624302

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.65162694
  Ewald energy   TEWEN  =     -3244.01607451
  -Hartree energ DENC   =    -66390.38880777
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.85898934
  PAW double counting   =     84693.46068816   -92127.89752597
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.97318908
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02745130 eV

  energy without entropy =    -1004.02745130  energy(sigma->0) =    -1004.02745130


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




--------------------------------------- Iteration      4(  69)  ---------------------------------------


    POTLOK:  cpu time      0.4439: real time      0.4450
    SETDIJ:  cpu time      1.7520: real time      1.7562
    TRIAL :  cpu time      1.9009: real time      1.9056
    CORREC:  cpu time      3.1776: real time      3.1853
    CHARGE:  cpu time      0.1467: real time      0.1471
    --------------------------------------------
      LOOP:  cpu time      7.4224: real time      7.4405

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5236943E-06  (-0.2757098E-06)
 number of electron     770.9999884 magnetization       1.0000000
 augmentation part      164.1610234 magnetization       0.0624340

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.65162694
  Ewald energy   TEWEN  =     -3244.01607451
  -Hartree energ DENC   =    -66390.37602166
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.85845960
  PAW double counting   =     84693.44747036   -92127.87820638
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.99154777
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02745182 eV

  energy without entropy =    -1004.02745182  energy(sigma->0) =    -1004.02745182


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




--------------------------------------- Iteration      4(  70)  ---------------------------------------


    POTLOK:  cpu time      0.4461: real time      0.4471
    SETDIJ:  cpu time      1.7674: real time      1.7715
    TRIAL :  cpu time      1.8301: real time      1.8346
    CORREC:  cpu time      3.0831: real time      3.0906
    CHARGE:  cpu time      0.1507: real time      0.1511
    --------------------------------------------
      LOOP:  cpu time      7.2783: real time      7.2959

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1360168E-06  (-0.3781997E-06)
 number of electron     770.9999884 magnetization       1.0000000
 augmentation part      164.1610642 magnetization       0.0624361

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.65162694
  Ewald energy   TEWEN  =     -3244.01607451
  -Hartree energ DENC   =    -66390.38989136
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.85897666
  PAW double counting   =     84693.46340622   -92127.90162174
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.97071576
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02745196 eV

  energy without entropy =    -1004.02745196  energy(sigma->0) =    -1004.02745196


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




--------------------------------------- Iteration      4(  71)  ---------------------------------------


    POTLOK:  cpu time      0.4983: real time      0.4994
    SETDIJ:  cpu time      1.7385: real time      1.7426
    TRIAL :  cpu time      1.8667: real time      1.8713
    CORREC:  cpu time      3.1314: real time      3.1390
    CHARGE:  cpu time      0.1473: real time      0.1477
    --------------------------------------------
      LOOP:  cpu time      7.3830: real time      7.4012

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2964516E-06  (-0.5164049E-06)
 number of electron     770.9999884 magnetization       1.0000000
 augmentation part      164.1609541 magnetization       0.0624314

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.65162694
  Ewald energy   TEWEN  =     -3244.01607451
  -Hartree energ DENC   =    -66390.39560270
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.85915835
  PAW double counting   =     84693.47055057   -92127.91223108
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.96172142
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02745225 eV

  energy without entropy =    -1004.02745225  energy(sigma->0) =    -1004.02745225


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




--------------------------------------- Iteration      4(  72)  ---------------------------------------


    POTLOK:  cpu time      0.4440: real time      0.4450
    SETDIJ:  cpu time      1.7575: real time      1.7616
    TRIAL :  cpu time      1.8453: real time      1.8498
    CORREC:  cpu time      3.0747: real time      3.0822
    CHARGE:  cpu time      0.1494: real time      0.1497
    --------------------------------------------
      LOOP:  cpu time      7.2714: real time      7.2897

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5161273E-06  (-0.6238046E-06)
 number of electron     770.9999884 magnetization       1.0000000
 augmentation part      164.1609952 magnetization       0.0624335

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.65162694
  Ewald energy   TEWEN  =     -3244.01607451
  -Hartree energ DENC   =    -66390.37363494
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.85829132
  PAW double counting   =     84693.44630047   -92127.87677974
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.99402392
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02745277 eV

  energy without entropy =    -1004.02745277  energy(sigma->0) =    -1004.02745277


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




--------------------------------------- Iteration      4(  73)  ---------------------------------------


    POTLOK:  cpu time      0.4633: real time      0.4644
    SETDIJ:  cpu time      1.7574: real time      1.7615
    TRIAL :  cpu time      1.9415: real time      1.9481
    CORREC:  cpu time      3.2184: real time      3.2275
    CHARGE:  cpu time      0.1460: real time      0.1464
    --------------------------------------------
      LOOP:  cpu time      7.5274: real time      7.5493

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5881011E-06  (-0.3442532E-06)
 number of electron     770.9999884 magnetization       1.0000000
 augmentation part      164.1610627 magnetization       0.0624367

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.65162694
  Ewald energy   TEWEN  =     -3244.01607451
  -Hartree energ DENC   =    -66390.37879150
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.85843554
  PAW double counting   =     84693.45296499   -92127.88671184
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.98574457
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02745336 eV

  energy without entropy =    -1004.02745336  energy(sigma->0) =    -1004.02745336


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




--------------------------------------- Iteration      4(  74)  ---------------------------------------


    POTLOK:  cpu time      0.4435: real time      0.4446
    SETDIJ:  cpu time      1.7698: real time      1.7746
    TRIAL :  cpu time      1.8241: real time      1.8295
    CORREC:  cpu time      3.0737: real time      3.0822
    CHARGE:  cpu time      0.1756: real time      0.1760
    --------------------------------------------
      LOOP:  cpu time      7.2879: real time      7.3081

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2372399E-06  (-0.3415828E-06)
 number of electron     770.9999884 magnetization       1.0000000
 augmentation part      164.1610953 magnetization       0.0624387

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.65162694
  Ewald energy   TEWEN  =     -3244.01607451
  -Hartree energ DENC   =    -66390.39085340
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.85888142
  PAW double counting   =     84693.46645474   -92127.90661069
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.96771970
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02745360 eV

  energy without entropy =    -1004.02745360  energy(sigma->0) =    -1004.02745360


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




--------------------------------------- Iteration      4(  75)  ---------------------------------------


    POTLOK:  cpu time      0.5186: real time      0.5202
    SETDIJ:  cpu time      1.7629: real time      1.7676
    TRIAL :  cpu time      1.8659: real time      1.8712
    CORREC:  cpu time      3.0822: real time      3.0909
    CHARGE:  cpu time      0.1730: real time      0.1736
    --------------------------------------------
      LOOP:  cpu time      7.4034: real time      7.4248

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2510933E-06  (-0.4907913E-06)
 number of electron     770.9999884 magnetization       1.0000000
 augmentation part      164.1610279 magnetization       0.0624367

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.65162694
  Ewald energy   TEWEN  =     -3244.01607451
  -Hartree energ DENC   =    -66390.39583478
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.85904386
  PAW double counting   =     84693.47193025   -92127.91488764
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.96009957
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02745385 eV

  energy without entropy =    -1004.02745385  energy(sigma->0) =    -1004.02745385


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




--------------------------------------- Iteration      4(  76)  ---------------------------------------


    POTLOK:  cpu time      0.4549: real time      0.4560
    SETDIJ:  cpu time      1.7551: real time      1.7599
    TRIAL :  cpu time      1.8290: real time      1.8345
    CORREC:  cpu time      3.0866: real time      3.0951
    CHARGE:  cpu time      0.1502: real time      0.1505
    --------------------------------------------
      LOOP:  cpu time      7.2766: real time      7.2971

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5477777E-06  (-0.2661412E-06)
 number of electron     770.9999884 magnetization       1.0000000
 augmentation part      164.1610838 magnetization       0.0624394

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.65162694
  Ewald energy   TEWEN  =     -3244.01607451
  -Hartree energ DENC   =    -66390.38192847
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.85848511
  PAW double counting   =     84693.45614560   -92127.89207936
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.98047131
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02745439 eV

  energy without entropy =    -1004.02745439  energy(sigma->0) =    -1004.02745439


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




--------------------------------------- Iteration      4(  77)  ---------------------------------------


    POTLOK:  cpu time      0.4621: real time      0.4631
    SETDIJ:  cpu time      1.7443: real time      1.7490
    TRIAL :  cpu time      1.9485: real time      1.9542
    CORREC:  cpu time      3.2195: real time      3.2284
    CHARGE:  cpu time      0.1572: real time      0.1577
    --------------------------------------------
      LOOP:  cpu time      7.5327: real time      7.5537

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1923327E-06  (-0.3446305E-06)
 number of electron     770.9999884 magnetization       1.0000000
 augmentation part      164.1610809 magnetization       0.0624404

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.65162694
  Ewald energy   TEWEN  =     -3244.01607451
  -Hartree energ DENC   =    -66390.39172806
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.85884485
  PAW double counting   =     84693.46692642   -92127.90805326
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.96583857
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02745459 eV

  energy without entropy =    -1004.02745459  energy(sigma->0) =    -1004.02745459


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




--------------------------------------- Iteration      4(  78)  ---------------------------------------


    POTLOK:  cpu time      0.4461: real time      0.4473
    SETDIJ:  cpu time      1.7586: real time      1.7634
    TRIAL :  cpu time      1.8307: real time      1.8358
    CORREC:  cpu time      3.1012: real time      3.1099
    CHARGE:  cpu time      0.1480: real time      0.1483
    --------------------------------------------
      LOOP:  cpu time      7.2857: real time      7.3061

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3944879E-06  (-0.2951135E-06)
 number of electron     770.9999884 magnetization       1.0000000
 augmentation part      164.1610996 magnetization       0.0624419

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.65162694
  Ewald energy   TEWEN  =     -3244.01607451
  -Hartree energ DENC   =    -66390.39018125
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.85876068
  PAW double counting   =     84693.46457693   -92127.90501990
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.96798546
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02745498 eV

  energy without entropy =    -1004.02745498  energy(sigma->0) =    -1004.02745498


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




--------------------------------------- Iteration      4(  79)  ---------------------------------------


    POTLOK:  cpu time      0.4820: real time      0.4832
    SETDIJ:  cpu time      1.7547: real time      1.7595
    TRIAL :  cpu time      1.8864: real time      1.8920
    CORREC:  cpu time      3.0920: real time      3.1006
    CHARGE:  cpu time      0.1495: real time      0.1499
    --------------------------------------------
      LOOP:  cpu time      7.3657: real time      7.3865

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2955785E-06  (-0.3023329E-06)
 number of electron     770.9999884 magnetization       1.0000000
 augmentation part      164.1611014 magnetization       0.0624429

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.65162694
  Ewald energy   TEWEN  =     -3244.01607451
  -Hartree energ DENC   =    -66390.39277873
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.85884114
  PAW double counting   =     84693.46704467   -92127.90894884
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.96400754
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02745528 eV

  energy without entropy =    -1004.02745528  energy(sigma->0) =    -1004.02745528


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




--------------------------------------- Iteration      4(  80)  ---------------------------------------


    POTLOK:  cpu time      0.4525: real time      0.4539
    SETDIJ:  cpu time      1.7926: real time      1.7973
    TRIAL :  cpu time      1.8257: real time      1.8309
    CORREC:  cpu time      3.1078: real time      3.1163
    CHARGE:  cpu time      0.1559: real time      0.1564
    --------------------------------------------
      LOOP:  cpu time      7.3357: real time      7.3561

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2926681E-06  (-0.2737535E-06)
 number of electron     770.9999884 magnetization       1.0000000
 augmentation part      164.1611112 magnetization       0.0624438

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.65162694
  Ewald energy   TEWEN  =     -3244.01607451
  -Hartree energ DENC   =    -66390.39233285
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.85880648
  PAW double counting   =     84693.46556593   -92127.90729464
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.96459451
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02745557 eV

  energy without entropy =    -1004.02745557  energy(sigma->0) =    -1004.02745557


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




--------------------------------------- Iteration      4(  81)  ---------------------------------------


    POTLOK:  cpu time      0.4668: real time      0.4681
    SETDIJ:  cpu time      1.7638: real time      1.7687
    TRIAL :  cpu time      1.9377: real time      1.9433
    CORREC:  cpu time      3.3361: real time      3.3453
    CHARGE:  cpu time      0.1456: real time      0.1459
    --------------------------------------------
      LOOP:  cpu time      7.6510: real time      7.6726

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2254383E-06  (-0.6263144E-06)
 number of electron     770.9999884 magnetization       1.0000000
 augmentation part      164.1611361 magnetization       0.0624471

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.65162694
  Ewald energy   TEWEN  =     -3244.01607451
  -Hartree energ DENC   =    -66390.39354107
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.85884021
  PAW double counting   =     84693.46670593   -92127.90912975
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.96272515
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02745579 eV

  energy without entropy =    -1004.02745579  energy(sigma->0) =    -1004.02745579


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




--------------------------------------- Iteration      4(  82)  ---------------------------------------


    POTLOK:  cpu time      0.4429: real time      0.4443
    SETDIJ:  cpu time      1.7494: real time      1.7539
    TRIAL :  cpu time      1.8356: real time      1.8409
    CORREC:  cpu time      3.0699: real time      3.0784
    CHARGE:  cpu time      0.1460: real time      0.1465
    --------------------------------------------
      LOOP:  cpu time      7.2446: real time      7.2651

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7152994E-06  (-0.3238598E-06)
 number of electron     770.9999884 magnetization       1.0000000
 augmentation part      164.1611354 magnetization       0.0624480

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.65162694
  Ewald energy   TEWEN  =     -3244.01607451
  -Hartree energ DENC   =    -66390.39620450
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.85890267
  PAW double counting   =     84693.46753730   -92127.91147859
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.95860742
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02745651 eV

  energy without entropy =    -1004.02745651  energy(sigma->0) =    -1004.02745651


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




--------------------------------------- Iteration      4(  83)  ---------------------------------------


    POTLOK:  cpu time      0.4911: real time      0.4925
    SETDIJ:  cpu time      1.7388: real time      1.7436
    TRIAL :  cpu time      1.8623: real time      1.8702
    CORREC:  cpu time      3.1429: real time      3.1510
    CHARGE:  cpu time      0.1788: real time      0.1793
    --------------------------------------------
      LOOP:  cpu time      7.4147: real time      7.4378

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2985907E-06  (-0.6148532E-06)
 number of electron     770.9999884 magnetization       1.0000000
 augmentation part      164.1611582 magnetization       0.0624521

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.65162694
  Ewald energy   TEWEN  =     -3244.01607451
  -Hartree energ DENC   =    -66390.39531815
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.85885786
  PAW double counting   =     84693.46519924   -92127.90873098
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.95985880
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02745681 eV

  energy without entropy =    -1004.02745681  energy(sigma->0) =    -1004.02745681


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




--------------------------------------- Iteration      4(  84)  ---------------------------------------


    POTLOK:  cpu time      0.4722: real time      0.4733
    SETDIJ:  cpu time      1.7407: real time      1.7456
    TRIAL :  cpu time      1.8431: real time      1.8485
    CORREC:  cpu time      3.0761: real time      3.0850
    CHARGE:  cpu time      0.1469: real time      0.1472
    --------------------------------------------
      LOOP:  cpu time      7.2798: real time      7.3009

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7753988E-06  (-0.3483054E-06)
 number of electron     770.9999884 magnetization       1.0000000
 augmentation part      164.1611767 magnetization       0.0624540

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.65162694
  Ewald energy   TEWEN  =     -3244.01607451
  -Hartree energ DENC   =    -66390.39686765
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.85888165
  PAW double counting   =     84693.46375379   -92127.90835979
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.95725961
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02745758 eV

  energy without entropy =    -1004.02745758  energy(sigma->0) =    -1004.02745758


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




--------------------------------------- Iteration      4(  85)  ---------------------------------------


    POTLOK:  cpu time      0.4794: real time      0.4809
    SETDIJ:  cpu time      1.7466: real time      1.7512
    TRIAL :  cpu time      1.9054: real time      1.9107
    CORREC:  cpu time      3.3797: real time      3.3893
    CHARGE:  cpu time      0.1461: real time      0.1464
    --------------------------------------------
      LOOP:  cpu time      7.6579: real time      7.6797

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3323512E-06  (-0.6204690E-06)
 number of electron     770.9999884 magnetization       1.0000000
 augmentation part      164.1612009 magnetization       0.0624594

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.65162694
  Ewald energy   TEWEN  =     -3244.01607451
  -Hartree energ DENC   =    -66390.39913480
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.85895903
  PAW double counting   =     84693.46558972   -92127.91157595
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.95368993
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02745792 eV

  energy without entropy =    -1004.02745792  energy(sigma->0) =    -1004.02745792


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




--------------------------------------- Iteration      4(  86)  ---------------------------------------


    POTLOK:  cpu time      0.4437: real time      0.4447
    SETDIJ:  cpu time      1.7322: real time      1.7369
    TRIAL :  cpu time      1.8243: real time      1.8296
    CORREC:  cpu time      3.0970: real time      3.1056
    CHARGE:  cpu time      0.1462: real time      0.1465
    --------------------------------------------
      LOOP:  cpu time      7.2442: real time      7.2645

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8466159E-06  (-0.3994784E-06)
 number of electron     770.9999884 magnetization       1.0000000
 augmentation part      164.1612127 magnetization       0.0624617

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.65162694
  Ewald energy   TEWEN  =     -3244.01607451
  -Hartree energ DENC   =    -66390.39985807
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.85895434
  PAW double counting   =     84693.46236300   -92127.90927815
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.95203392
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02745876 eV

  energy without entropy =    -1004.02745876  energy(sigma->0) =    -1004.02745876


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




--------------------------------------- Iteration      4(  87)  ---------------------------------------


    POTLOK:  cpu time      0.4423: real time      0.4437
    SETDIJ:  cpu time      1.7325: real time      1.7370
    TRIAL :  cpu time      1.8471: real time      1.8524
    CORREC:  cpu time      3.0890: real time      3.0976
    CHARGE:  cpu time      0.1504: real time      0.1510
    --------------------------------------------
      LOOP:  cpu time      7.2622: real time      7.2829

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4033209E-06  (-0.6923882E-06)
 number of electron     770.9999884 magnetization       1.0000000
 augmentation part      164.1612471 magnetization       0.0624690

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.65162694
  Ewald energy   TEWEN  =     -3244.01607451
  -Hartree energ DENC   =    -66390.40056475
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.85897462
  PAW double counting   =     84693.46121700   -92127.90874491
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.95073515
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02745917 eV

  energy without entropy =    -1004.02745917  energy(sigma->0) =    -1004.02745917


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




--------------------------------------- Iteration      4(  88)  ---------------------------------------


    POTLOK:  cpu time      0.4670: real time      0.4683
    SETDIJ:  cpu time      1.7405: real time      1.7453
    TRIAL :  cpu time      1.8239: real time      1.8290
    CORREC:  cpu time      3.0589: real time      3.0674
    CHARGE:  cpu time      0.1712: real time      0.1718
    --------------------------------------------
      LOOP:  cpu time      7.2623: real time      7.2830

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9742362E-06  (-0.3342302E-06)
 number of electron     770.9999884 magnetization       1.0000000
 augmentation part      164.1612611 magnetization       0.0624707

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.65162694
  Ewald energy   TEWEN  =     -3244.01607451
  -Hartree energ DENC   =    -66390.40158226
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.85898654
  PAW double counting   =     84693.45640145   -92127.90540267
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.94825722
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02746014 eV

  energy without entropy =    -1004.02746014  energy(sigma->0) =    -1004.02746014


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




--------------------------------------- Iteration      4(  89)  ---------------------------------------


    POTLOK:  cpu time      0.4729: real time      0.4741
    SETDIJ:  cpu time      1.7341: real time      1.7389
    TRIAL :  cpu time      1.8955: real time      1.9010
    CORREC:  cpu time      3.3249: real time      3.3341
    CHARGE:  cpu time      0.1455: real time      0.1459
    --------------------------------------------
      LOOP:  cpu time      7.5738: real time      7.5951

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3233145E-06  (-0.3473431E-06)
 number of electron     770.9999884 magnetization       1.0000000
 augmentation part      164.1612751 magnetization       0.0624734

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.65162694
  Ewald energy   TEWEN  =     -3244.01607451
  -Hartree energ DENC   =    -66390.40270736
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.85902468
  PAW double counting   =     84693.45688862   -92127.90681087
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.94624956
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02746046 eV

  energy without entropy =    -1004.02746046  energy(sigma->0) =    -1004.02746046


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




--------------------------------------- Iteration      4(  90)  ---------------------------------------


    POTLOK:  cpu time      0.4444: real time      0.4458
    SETDIJ:  cpu time      1.7340: real time      1.7386
    TRIAL :  cpu time      1.8288: real time      1.8339
    CORREC:  cpu time      3.1022: real time      3.1110
    CHARGE:  cpu time      0.1454: real time      0.1460
    --------------------------------------------
      LOOP:  cpu time      7.2557: real time      7.2765

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3413006E-06  (-0.7182374E-06)
 number of electron     770.9999884 magnetization       1.0000000
 augmentation part      164.1613162 magnetization       0.0624820

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.65162694
  Ewald energy   TEWEN  =     -3244.01607451
  -Hartree energ DENC   =    -66390.40235672
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.85900430
  PAW double counting   =     84693.45385199   -92127.90423810
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.94611631
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02746080 eV

  energy without entropy =    -1004.02746080  energy(sigma->0) =    -1004.02746080


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




--------------------------------------- Iteration      4(  91)  ---------------------------------------


    POTLOK:  cpu time      0.4457: real time      0.4467
    SETDIJ:  cpu time      1.7588: real time      1.7636
    TRIAL :  cpu time      1.8845: real time      1.8901
    CORREC:  cpu time      3.1033: real time      3.1119
    CHARGE:  cpu time      0.1462: real time      0.1466
    --------------------------------------------
      LOOP:  cpu time      7.3393: real time      7.3601

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8122443E-06  (-0.4374692E-06)
 number of electron     770.9999884 magnetization       1.0000000
 augmentation part      164.1613333 magnetization       0.0624829

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.65162694
  Ewald energy   TEWEN  =     -3244.01607451
  -Hartree energ DENC   =    -66390.40220623
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.85897910
  PAW double counting   =     84693.44595699   -92127.89791502
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.94467047
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02746162 eV

  energy without entropy =    -1004.02746162  energy(sigma->0) =    -1004.02746162


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




--------------------------------------- Iteration      4(  92)  ---------------------------------------


    POTLOK:  cpu time      0.4577: real time      0.4591
    SETDIJ:  cpu time      1.7485: real time      1.7533
    TRIAL :  cpu time      1.8264: real time      1.8317
    CORREC:  cpu time      3.0684: real time      3.0770
    CHARGE:  cpu time      0.1726: real time      0.1730
    --------------------------------------------
      LOOP:  cpu time      7.2744: real time      7.2953

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4202157E-06  (-0.3256138E-06)
 number of electron     770.9999884 magnetization       1.0000000
 augmentation part      164.1613397 magnetization       0.0624854

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.65162694
  Ewald energy   TEWEN  =     -3244.01607451
  -Hartree energ DENC   =    -66390.40414189
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.85905427
  PAW double counting   =     84693.44746277   -92127.90075866
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.94147255
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02746204 eV

  energy without entropy =    -1004.02746204  energy(sigma->0) =    -1004.02746204


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




--------------------------------------- Iteration      4(  93)  ---------------------------------------


    POTLOK:  cpu time      0.4755: real time      0.4770
    SETDIJ:  cpu time      1.7463: real time      1.7509
    TRIAL :  cpu time      1.8389: real time      1.8442
    CORREC:  cpu time      3.3158: real time      3.3254
    CHARGE:  cpu time      0.1476: real time      0.1480
    --------------------------------------------
      LOOP:  cpu time      7.5252: real time      7.5469

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3294263E-06  (-0.4209029E-06)
 number of electron     770.9999884 magnetization       1.0000000
 augmentation part      164.1613690 magnetization       0.0624899

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.65162694
  Ewald energy   TEWEN  =     -3244.01607451
  -Hartree energ DENC   =    -66390.40267677
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.85899748
  PAW double counting   =     84693.44332816   -92127.89650134
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.94300393
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02746237 eV

  energy without entropy =    -1004.02746237  energy(sigma->0) =    -1004.02746237


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




--------------------------------------- Iteration      4(  94)  ---------------------------------------


    POTLOK:  cpu time      0.4921: real time      0.4933
    SETDIJ:  cpu time      1.7321: real time      1.7369
    TRIAL :  cpu time      1.8267: real time      1.8321
    CORREC:  cpu time      3.0631: real time      3.0716
    CHARGE:  cpu time      0.1467: real time      0.1470
    --------------------------------------------
      LOOP:  cpu time      7.2616: real time      7.2823

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4601607E-06  (-0.1416214E-05)
 number of electron     770.9999884 magnetization       1.0000000
 augmentation part      164.1614959 magnetization       0.0625063

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.65162694
  Ewald energy   TEWEN  =     -3244.01607451
  -Hartree energ DENC   =    -66390.40250294
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.85899503
  PAW double counting   =     84693.43787566   -92127.89236877
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.94185583
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02746283 eV

  energy without entropy =    -1004.02746283  energy(sigma->0) =    -1004.02746283


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




--------------------------------------- Iteration      4(  95)  ---------------------------------------


    POTLOK:  cpu time      0.4428: real time      0.4440
    SETDIJ:  cpu time      1.8033: real time      1.8080
    TRIAL :  cpu time      1.8539: real time      1.8593
    CORREC:  cpu time      3.0701: real time      3.0787
    CHARGE:  cpu time      0.1527: real time      0.1531
    --------------------------------------------
      LOOP:  cpu time      7.3236: real time      7.3443

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1852764E-05  (-0.3497071E-06)
 number of electron     770.9999884 magnetization       1.0000000
 augmentation part      164.1614701 magnetization       0.0625071

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.65162694
  Ewald energy   TEWEN  =     -3244.01607451
  -Hartree energ DENC   =    -66390.40463309
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.85908597
  PAW double counting   =     84693.42211499   -92127.88323953
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.93318704
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02746468 eV

  energy without entropy =    -1004.02746468  energy(sigma->0) =    -1004.02746468


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




--------------------------------------- Iteration      4(  96)  ---------------------------------------


    POTLOK:  cpu time      0.4442: real time      0.4457
    SETDIJ:  cpu time      1.7613: real time      1.7662
    TRIAL :  cpu time      1.8411: real time      1.8462
    CORREC:  cpu time      3.0823: real time      3.0908
    CHARGE:  cpu time      0.1456: real time      0.1462
    --------------------------------------------
      LOOP:  cpu time      7.2754: real time      7.2962

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3699388E-06  (-0.1116308E-06)
 number of electron     770.9999884 magnetization       1.0000000
 augmentation part      164.1614911 magnetization       0.0625078

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.65162694
  Ewald energy   TEWEN  =     -3244.01607451
  -Hartree energ DENC   =    -66390.39855195
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.85885026
  PAW double counting   =     84693.41471923   -92127.87306545
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.94181117
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02746505 eV

  energy without entropy =    -1004.02746505  energy(sigma->0) =    -1004.02746505


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




--------------------------------------- Iteration      4(  97)  ---------------------------------------


    POTLOK:  cpu time      0.4437: real time      0.4447
    SETDIJ:  cpu time      1.7617: real time      1.7665
    TRIAL :  cpu time      1.8746: real time      1.8801
    CORREC:  cpu time      3.1258: real time      3.1345
    EDDIAG:  cpu time      0.4948: real time      0.4961
    CHARGE:  cpu time      0.1549: real time      0.1555
    --------------------------------------------
      LOOP:  cpu time      7.8563: real time      7.8786

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9316136E-07  (-0.8283194E-07)
 number of electron     770.9999884 magnetization       1.0000000
 augmentation part      164.1614955 magnetization       0.0625081

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.65162694
  Ewald energy   TEWEN  =     -3244.01607451
  -Hartree energ DENC   =    -66390.40086270
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.85894153
  PAW double counting   =     84693.41656520   -92127.87662316
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.93788004
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02746514 eV

  energy without entropy =    -1004.02746514  energy(sigma->0) =    -1004.02746514


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


  average scaling for gradient   0.3781


 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 -87.0413       2 -54.9272       3 -51.8299       4 -55.1621       5 -55.1263
       6 -51.3914       7 -50.6341       8 -52.0673       9 -50.4076      10-103.8737
      11-105.1472      12-103.9702      13-104.8388      14-105.4002      15-103.9491
      16-105.2490      17-106.2819      18-105.7844      19-105.6337      20-105.4926
      21-105.5388      22-104.8341      23-105.5407      24 -85.5122      25 -85.5377
      26 -86.3086      27 -85.4509      28 -85.3849      29 -85.6733      30 -85.2734
      31 -83.8416      32 -87.2057      33 -85.5792      34 -84.4000      35 -85.3351
      36 -85.5786      37 -86.3181      38-126.0709      39-124.4138      40-125.7716
      41-126.6662      42-127.7383      43-125.5993      44-125.4917      45-125.0383
      46-122.4703      47-123.3875      48-127.2989      49-125.3437      50-125.7185
      51-125.5994      52-125.3768      53-124.8783      54-124.2670      55-123.0661
      56-123.3278      57-122.9997      58-125.4838      59-126.4927      60-127.0774
      61-125.5009      62-125.4176      63-125.3691      64-124.2965      65-125.4322
      66-124.9489      67-125.1615      68-125.5152      69-122.5647      70-125.5098
      71-127.5916      72-122.7940      73-126.2724      74-123.6668      75-123.5719
      76-125.3019      77-127.6299      78-126.8485      79-126.7919      80-122.8890
      81-126.9842      82-124.3160      83-122.5851      84-125.9855      85-123.6309
      86-125.5513      87-125.8466      88-125.4260      89-125.5843      90-124.0597
      91-125.5538      92-123.7317      93-123.5415      94-126.8517      95-127.0214
      96-125.4814      97-125.3710      98-124.0446      99-124.9108     100-126.0743
     101-125.3177     102-126.8266     103-126.8510     104-127.1345     105-122.4042
     106-123.8990     107-125.6740     108-124.6661     109-123.2993
 
 
 
 E-fermi :   0.4703     XC(G=0):  -6.6529     alpha+bet : -6.1415

 Fermi energy:         0.4702650304

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.1198      1.00000
      2    -141.0810      1.00000
      3    -140.8841      1.00000
      4    -138.0012      1.00000
      5    -137.7532      1.00000
      6    -137.3252      1.00000
      7    -136.5606      1.00000
      8    -136.3349      1.00000
      9    -114.4376      1.00000
     10    -107.1087      1.00000
     11    -106.6078      1.00000
     12    -106.4563      1.00000
     13    -106.3646      1.00000
     14    -106.3596      1.00000
     15    -106.3170      1.00000
     16    -106.2240      1.00000
     17    -106.0709      1.00000
     18    -105.9690      1.00000
     19    -105.6622      1.00000
     20    -105.6553      1.00000
     21    -104.7962      1.00000
     22    -104.7733      1.00000
     23    -104.6966      1.00000
     24     -95.3634      1.00000
     25     -95.3374      1.00000
     26     -95.3209      1.00000
     27     -95.3200      1.00000
     28     -95.3047      1.00000
     29     -95.2774      1.00000
     30     -95.1323      1.00000
     31     -95.0989      1.00000
     32     -95.0831      1.00000
     33     -92.2938      1.00000
     34     -92.1837      1.00000
     35     -92.1709      1.00000
     36     -92.0482      1.00000
     37     -91.9333      1.00000
     38     -91.9192      1.00000
     39     -91.5730      1.00000
     40     -91.5324      1.00000
     41     -91.5132      1.00000
     42     -90.8033      1.00000
     43     -90.7745      1.00000
     44     -90.7460      1.00000
     45     -90.5632      1.00000
     46     -90.5500      1.00000
     47     -90.5397      1.00000
     48     -70.3934      1.00000
     49     -70.3556      1.00000
     50     -70.2545      1.00000
     51     -66.8739      1.00000
     52     -66.8306      1.00000
     53     -66.8058      1.00000
     54     -66.3619      1.00000
     55     -66.3443      1.00000
     56     -66.3034      1.00000
     57     -66.2183      1.00000
     58     -66.1891      1.00000
     59     -66.1479      1.00000
     60     -66.1242      1.00000
     61     -66.1188      1.00000
     62     -66.1087      1.00000
     63     -66.1042      1.00000
     64     -66.0914      1.00000
     65     -66.0492      1.00000
     66     -66.0456      1.00000
     67     -66.0377      1.00000
     68     -65.9973      1.00000
     69     -65.9755      1.00000
     70     -65.9655      1.00000
     71     -65.9167      1.00000
     72     -65.8492      1.00000
     73     -65.7988      1.00000
     74     -65.7505      1.00000
     75     -65.7329      1.00000
     76     -65.7129      1.00000
     77     -65.6449      1.00000
     78     -65.4243      1.00000
     79     -65.4129      1.00000
     80     -65.3918      1.00000
     81     -65.3911      1.00000
     82     -65.3669      1.00000
     83     -65.3363      1.00000
     84     -64.5725      1.00000
     85     -64.5494      1.00000
     86     -64.5280      1.00000
     87     -64.4978      1.00000
     88     -64.4696      1.00000
     89     -64.4588      1.00000
     90     -64.4546      1.00000
     91     -64.4331      1.00000
     92     -64.3828      1.00000
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    520       9.7945      0.00000
 Fermi energy:         0.4702650304

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.1192      1.00000
      2    -141.0809      1.00000
      3    -140.8842      1.00000
      4    -138.0012      1.00000
      5    -137.7532      1.00000
      6    -137.3251      1.00000
      7    -136.5607      1.00000
      8    -136.3349      1.00000
      9    -114.3437      1.00000
     10    -107.1086      1.00000
     11    -106.6078      1.00000
     12    -106.4563      1.00000
     13    -106.3646      1.00000
     14    -106.3597      1.00000
     15    -106.3170      1.00000
     16    -106.2240      1.00000
     17    -106.0709      1.00000
     18    -105.9690      1.00000
     19    -105.6622      1.00000
     20    -105.6553      1.00000
     21    -104.7962      1.00000
     22    -104.7733      1.00000
     23    -104.6966      1.00000
     24     -95.3632      1.00000
     25     -95.3369      1.00000
     26     -95.3209      1.00000
     27     -95.3198      1.00000
     28     -95.3047      1.00000
     29     -95.2774      1.00000
     30     -95.1324      1.00000
     31     -95.0990      1.00000
     32     -95.0832      1.00000
     33     -92.2938      1.00000
     34     -92.1837      1.00000
     35     -92.1709      1.00000
     36     -92.0482      1.00000
     37     -91.9333      1.00000
     38     -91.9192      1.00000
     39     -91.5729      1.00000
     40     -91.5325      1.00000
     41     -91.5131      1.00000
     42     -90.8033      1.00000
     43     -90.7745      1.00000
     44     -90.7460      1.00000
     45     -90.5632      1.00000
     46     -90.5500      1.00000
     47     -90.5397      1.00000
     48     -70.2708      1.00000
     49     -70.2448      1.00000
     50     -70.1764      1.00000
     51     -66.8740      1.00000
     52     -66.8306      1.00000
     53     -66.8054      1.00000
     54     -66.3619      1.00000
     55     -66.3443      1.00000
     56     -66.3034      1.00000
     57     -66.2183      1.00000
     58     -66.1892      1.00000
     59     -66.1480      1.00000
     60     -66.1242      1.00000
     61     -66.1188      1.00000
     62     -66.1087      1.00000
     63     -66.1043      1.00000
     64     -66.0914      1.00000
     65     -66.0492      1.00000
     66     -66.0456      1.00000
     67     -66.0377      1.00000
     68     -65.9973      1.00000
     69     -65.9755      1.00000
     70     -65.9655      1.00000
     71     -65.9167      1.00000
     72     -65.8492      1.00000
     73     -65.7988      1.00000
     74     -65.7505      1.00000
     75     -65.7329      1.00000
     76     -65.7128      1.00000
     77     -65.6449      1.00000
     78     -65.4243      1.00000
     79     -65.4129      1.00000
     80     -65.3914      1.00000
     81     -65.3911      1.00000
     82     -65.3669      1.00000
     83     -65.3365      1.00000
     84     -64.5725      1.00000
     85     -64.5494      1.00000
     86     -64.5280      1.00000
     87     -64.4978      1.00000
     88     -64.4696      1.00000
     89     -64.4587      1.00000
     90     -64.4546      1.00000
     91     -64.4330      1.00000
     92     -64.3826      1.00000
     93     -26.5282      1.00000
     94     -25.9161      1.00000
     95     -25.7560      1.00000
     96     -25.2348      1.00000
     97     -25.1508      1.00000
     98     -25.0526      1.00000
     99     -24.9705      1.00000
    100     -24.8585      1.00000
    101     -24.8012      1.00000
    102     -24.7397      1.00000
    103     -24.6088      1.00000
    104     -24.4438      1.00000
    105     -24.3735      1.00000
    106     -24.2075      1.00000
    107     -23.8252      1.00000
    108     -23.7927      1.00000
    109     -23.6987      1.00000
    110     -23.3860      1.00000
    111     -23.2464      1.00000
    112     -23.1983      1.00000
    113     -23.1877      1.00000
    114     -23.1249      1.00000
    115     -23.0483      1.00000
    116     -23.0313      1.00000
    117     -23.0048      1.00000
    118     -22.9787      1.00000
    119     -22.8562      1.00000
    120     -22.8387      1.00000
    121     -22.7534      1.00000
    122     -22.6758      1.00000
    123     -22.4983      1.00000
    124     -22.3788      1.00000
    125     -22.3284      1.00000
    126     -22.3125      1.00000
    127     -22.2462      1.00000
    128     -22.2193      1.00000
    129     -22.1741      1.00000
    130     -22.1529      1.00000
    131     -22.1426      1.00000
    132     -22.1086      1.00000
    133     -22.0847      1.00000
    134     -22.0475      1.00000
    135     -22.0081      1.00000
    136     -21.9610      1.00000
    137     -21.9460      1.00000
    138     -21.8976      1.00000
    139     -21.7751      1.00000
    140     -21.7412      1.00000
    141     -21.4421      1.00000
    142     -21.3035      1.00000
    143     -21.1495      1.00000
    144     -21.0724      1.00000
    145     -20.8782      1.00000
    146     -20.8241      1.00000
    147     -20.7835      1.00000
    148     -20.6932      1.00000
    149     -20.6744      1.00000
    150     -20.3823      1.00000
    151     -20.0708      1.00000
    152     -20.0295      1.00000
    153     -19.9647      1.00000
    154     -19.9098      1.00000
    155     -19.8021      1.00000
    156     -19.6927      1.00000
    157     -19.5534      1.00000
    158     -19.3254      1.00000
    159     -19.2977      1.00000
    160     -19.0024      1.00000
    161     -18.9909      1.00000
    162     -18.8466      1.00000
    163     -18.7520      1.00000
    164     -18.5343      1.00000
    165     -15.0549      1.00000
    166     -14.3843      1.00000
    167     -14.0277      1.00000
    168     -13.8269      1.00000
    169     -13.3680      1.00000
    170     -12.8344      1.00000
    171     -12.7942      1.00000
    172     -12.6490      1.00000
    173     -12.4935      1.00000
    174     -12.4126      1.00000
    175     -12.1318      1.00000
    176     -11.9452      1.00000
    177     -11.5688      1.00000
    178     -11.4928      1.00000
    179     -11.3845      1.00000
    180     -11.3159      1.00000
    181     -10.9274      1.00000
    182     -10.8325      1.00000
    183     -10.6964      1.00000
    184     -10.6280      1.00000
    185     -10.5306      1.00000
    186     -10.4449      1.00000
    187     -10.4347      1.00000
    188     -10.2987      1.00000
    189     -10.1672      1.00000
    190     -10.1207      1.00000
    191     -10.0026      1.00000
    192      -9.8989      1.00000
    193      -9.8071      1.00000
    194      -9.7484      1.00000
    195      -9.6343      1.00000
    196      -9.5725      1.00000
    197      -9.4307      1.00000
    198      -9.3317      1.00000
    199      -9.2919      1.00000
    200      -9.1727      1.00000
    201      -9.1145      1.00000
    202      -9.0529      1.00000
    203      -8.9976      1.00000
    204      -8.9493      1.00000
    205      -8.9108      1.00000
    206      -8.8760      1.00000
    207      -8.8258      1.00000
    208      -8.7925      1.00000
    209      -8.7638      1.00000
    210      -8.6529      1.00000
    211      -8.6079      1.00000
    212      -8.5839      1.00000
    213      -8.5030      1.00000
    214      -8.4787      1.00000
    215      -8.4556      1.00000
    216      -8.2462      1.00000
    217      -8.1873      1.00000
    218      -8.0398      1.00000
    219      -7.9622      1.00000
    220      -7.9469      1.00000
    221      -7.8731      1.00000
    222      -7.8406      1.00000
    223      -7.7477      1.00000
    224      -7.7006      1.00000
    225      -7.6263      1.00000
    226      -7.5882      1.00000
    227      -7.5590      1.00000
    228      -7.5273      1.00000
    229      -7.4909      1.00000
    230      -7.4463      1.00000
    231      -7.3942      1.00000
    232      -7.3742      1.00000
    233      -7.3433      1.00000
    234      -7.2701      1.00000
    235      -7.1223      1.00000
    236      -7.0058      1.00000
    237      -6.9079      1.00000
    238      -6.8649      1.00000
    239      -6.8315      1.00000
    240      -6.7611      1.00000
    241      -6.7351      1.00000
    242      -6.6953      1.00000
    243      -6.6744      1.00000
    244      -6.6148      1.00000
    245      -6.5973      1.00000
    246      -6.5355      1.00000
    247      -6.5117      1.00000
    248      -6.4538      1.00000
    249      -6.4032      1.00000
    250      -6.3754      1.00000
    251      -6.3562      1.00000
    252      -6.3099      1.00000
    253      -6.2751      1.00000
    254      -6.2446      1.00000
    255      -6.2136      1.00000
    256      -6.1887      1.00000
    257      -6.1799      1.00000
    258      -6.1244      1.00000
    259      -6.0936      1.00000
    260      -6.0817      1.00000
    261      -6.0469      1.00000
    262      -6.0264      1.00000
    263      -6.0170      1.00000
    264      -5.9879      1.00000
    265      -5.9267      1.00000
    266      -5.9211      1.00000
    267      -5.8812      1.00000
    268      -5.8641      1.00000
    269      -5.8503      1.00000
    270      -5.8392      1.00000
    271      -5.7961      1.00000
    272      -5.7778      1.00000
    273      -5.7613      1.00000
    274      -5.7272      1.00000
    275      -5.6815      1.00000
    276      -5.6370      1.00000
    277      -5.6035      1.00000
    278      -5.5924      1.00000
    279      -5.5839      1.00000
    280      -5.5632      1.00000
    281      -5.5360      1.00000
    282      -5.5115      1.00000
    283      -5.4989      1.00000
    284      -5.4528      1.00000
    285      -5.4183      1.00000
    286      -5.3889      1.00000
    287      -5.3690      1.00000
    288      -5.3613      1.00000
    289      -5.3411      1.00000
    290      -5.3199      1.00000
    291      -5.3064      1.00000
    292      -5.2886      1.00000
    293      -5.2583      1.00000
    294      -5.2454      1.00000
    295      -5.2234      1.00000
    296      -5.1858      1.00000
    297      -5.1057      1.00000
    298      -5.0540      1.00000
    299      -5.0303      1.00000
    300      -4.9898      1.00000
    301      -4.9260      1.00000
    302      -4.8602      1.00000
    303      -4.8109      1.00000
    304      -4.7655      1.00000
    305      -4.7435      1.00000
    306      -4.6859      1.00000
    307      -4.6625      1.00000
    308      -4.6019      1.00000
    309      -4.5567      1.00000
    310      -4.5121      1.00000
    311      -4.4989      1.00000
    312      -4.4660      1.00000
    313      -4.4498      1.00000
    314      -4.4341      1.00000
    315      -4.3791      1.00000
    316      -4.3739      1.00000
    317      -4.3550      1.00000
    318      -4.3361      1.00000
    319      -4.3074      1.00000
    320      -4.2578      1.00000
    321      -4.2125      1.00000
    322      -4.1926      1.00000
    323      -4.1600      1.00000
    324      -4.1260      1.00000
    325      -4.0925      1.00000
    326      -4.0679      1.00000
    327      -4.0499      1.00000
    328      -3.9880      1.00000
    329      -3.9627      1.00000
    330      -3.9401      1.00000
    331      -3.9204      1.00000
    332      -3.9008      1.00000
    333      -3.8924      1.00000
    334      -3.8797      1.00000
    335      -3.8436      1.00000
    336      -3.8266      1.00000
    337      -3.8032      1.00000
    338      -3.7938      1.00000
    339      -3.7273      1.00000
    340      -3.7139      1.00000
    341      -3.6951      1.00000
    342      -3.6622      1.00000
    343      -3.6277      1.00000
    344      -3.6081      1.00000
    345      -3.5373      1.00000
    346      -3.4939      1.00000
    347      -3.4467      1.00000
    348      -3.4087      1.00000
    349      -3.3342      1.00000
    350      -3.2172      1.00000
    351      -3.1841      1.00000
    352      -3.1583      1.00000
    353      -3.1422      1.00000
    354      -3.0964      1.00000
    355      -3.0707      1.00000
    356      -3.0596      1.00000
    357      -3.0017      1.00000
    358      -2.9383      1.00000
    359      -2.8815      1.00000
    360      -2.8731      1.00000
    361      -2.7960      1.00000
    362      -2.7543      1.00000
    363      -2.7020      1.00000
    364      -2.5963      1.00000
    365      -2.5645      1.00000
    366      -2.5430      1.00000
    367      -2.4868      1.00000
    368      -2.4708      1.00000
    369      -2.4256      1.00000
    370      -2.3999      1.00000
    371      -2.2300      1.00000
    372      -2.2066      1.00000
    373      -2.1590      1.00000
    374      -2.0210      1.00000
    375      -1.8814      1.00000
    376      -1.8041      1.00000
    377      -1.6835      1.00000
    378      -1.5146      1.00000
    379      -1.4191      1.00000
    380      -1.1513      1.00000
    381      -0.8104      1.00000
    382      -0.7866      1.00000
    383      -0.7577      1.00000
    384      -0.5719      1.00000
    385      -0.3837      1.00000
    386       1.7849      0.00000
    387       3.3754      0.00000
    388       4.0739      0.00000
    389       4.2180      0.00000
    390       4.3248      0.00000
    391       4.5160      0.00000
    392       4.7039      0.00000
    393       4.7659      0.00000
    394       4.9581      0.00000
    395       5.0781      0.00000
    396       5.1845      0.00000
    397       5.2982      0.00000
    398       5.3136      0.00000
    399       5.3579      0.00000
    400       5.3962      0.00000
    401       5.4783      0.00000
    402       5.5456      0.00000
    403       5.5730      0.00000
    404       5.6620      0.00000
    405       5.6779      0.00000
    406       5.7088      0.00000
    407       5.7562      0.00000
    408       5.8600      0.00000
    409       5.9393      0.00000
    410       5.9537      0.00000
    411       6.0456      0.00000
    412       6.0663      0.00000
    413       6.1100      0.00000
    414       6.1220      0.00000
    415       6.1491      0.00000
    416       6.1962      0.00000
    417       6.2114      0.00000
    418       6.3064      0.00000
    419       6.3735      0.00000
    420       6.4107      0.00000
    421       6.4376      0.00000
    422       6.4881      0.00000
    423       6.5367      0.00000
    424       6.5632      0.00000
    425       6.5759      0.00000
    426       6.6605      0.00000
    427       6.7504      0.00000
    428       6.8235      0.00000
    429       6.8652      0.00000
    430       6.9035      0.00000
    431       6.9095      0.00000
    432       6.9632      0.00000
    433       6.9772      0.00000
    434       7.0222      0.00000
    435       7.0512      0.00000
    436       7.0926      0.00000
    437       7.1146      0.00000
    438       7.1343      0.00000
    439       7.1916      0.00000
    440       7.2412      0.00000
    441       7.2665      0.00000
    442       7.3004      0.00000
    443       7.3104      0.00000
    444       7.3664      0.00000
    445       7.4165      0.00000
    446       7.4259      0.00000
    447       7.4651      0.00000
    448       7.4784      0.00000
    449       7.4940      0.00000
    450       7.5469      0.00000
    451       7.5631      0.00000
    452       7.5949      0.00000
    453       7.6003      0.00000
    454       7.6438      0.00000
    455       7.6671      0.00000
    456       7.7039      0.00000
    457       7.7298      0.00000
    458       7.7609      0.00000
    459       7.7942      0.00000
    460       7.8085      0.00000
    461       7.8372      0.00000
    462       7.8530      0.00000
    463       7.8848      0.00000
    464       7.9254      0.00000
    465       7.9468      0.00000
    466       7.9846      0.00000
    467       8.0036      0.00000
    468       8.0657      0.00000
    469       8.0976      0.00000
    470       8.1044      0.00000
    471       8.1136      0.00000
    472       8.1528      0.00000
    473       8.1977      0.00000
    474       8.2069      0.00000
    475       8.2143      0.00000
    476       8.2449      0.00000
    477       8.2713      0.00000
    478       8.3246      0.00000
    479       8.3575      0.00000
    480       8.3933      0.00000
    481       8.4120      0.00000
    482       8.4440      0.00000
    483       8.4834      0.00000
    484       8.4964      0.00000
    485       8.5483      0.00000
    486       8.5574      0.00000
    487       8.6482      0.00000
    488       8.6759      0.00000
    489       8.6970      0.00000
    490       8.7137      0.00000
    491       8.7856      0.00000
    492       8.7971      0.00000
    493       8.8211      0.00000
    494       8.8570      0.00000
    495       8.8945      0.00000
    496       8.9071      0.00000
    497       8.9683      0.00000
    498       8.9939      0.00000
    499       9.0227      0.00000
    500       9.0533      0.00000
    501       9.0870      0.00000
    502       9.1350      0.00000
    503       9.1729      0.00000
    504       9.1838      0.00000
    505       9.2113      0.00000
    506       9.2300      0.00000
    507       9.2802      0.00000
    508       9.3486      0.00000
    509       9.3826      0.00000
    510       9.4166      0.00000
    511       9.4447      0.00000
    512       9.4920      0.00000
    513       9.5011      0.00000
    514       9.5719      0.00000
    515       9.5859      0.00000
    516       9.6332      0.00000
    517       9.6598      0.00000
    518       9.6905      0.00000
    519       9.7222      0.00000
    520       9.8026      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
-79.895  16.156 -16.354   0.033   0.026  -0.060   0.028   0.022
 16.156   3.725  -6.569  -0.000   0.004   0.001   0.002   0.006
-16.354  -6.569  15.449   0.001  -0.001  -0.004   0.003   0.004
  0.033  -0.000   0.001 -73.590   0.000  -0.028 -64.155   0.003
  0.026   0.004  -0.001   0.000 -73.526   0.001   0.003 -64.100
 -0.060   0.001  -0.004  -0.028   0.001 -73.566  -0.027  -0.003
  0.028   0.002   0.003 -64.155   0.003  -0.027 -55.984   0.004
  0.022   0.006   0.004   0.003 -64.100  -0.003   0.004 -55.936
 -0.053  -0.001  -0.004  -0.027  -0.003 -64.132  -0.025  -0.005
 -0.002  -0.014   0.029   8.364  -0.017   0.006   4.831  -0.021
 -0.019  -0.019   0.050  -0.017   8.384   0.026  -0.021   4.846
 -0.003   0.021  -0.038   0.006   0.026   8.361   0.014   0.033
 -0.035  -0.005  -0.016  -0.042   0.005   0.020  -0.039   0.002
  0.004   0.009   0.006   0.010   0.019   0.005   0.011   0.019
  0.032  -0.005   0.001  -0.014   0.016   0.027  -0.013   0.015
 -0.005  -0.014  -0.012   0.005  -0.038   0.005   0.002  -0.036
  0.015   0.002   0.011  -0.023  -0.003  -0.042  -0.019  -0.001
 -0.002  -0.003   0.078   0.021  -0.011   0.002   0.017  -0.008
  0.023  -0.002  -0.059   0.001  -0.007  -0.011   0.003  -0.005
 -0.032   0.003   0.010   0.007  -0.009  -0.015   0.006  -0.004
 -0.038   0.002   0.096  -0.011   0.016   0.015  -0.008   0.014
  0.003   0.002  -0.041   0.021   0.007   0.022   0.016   0.005
  0.026   0.030  -0.020   0.007   0.012  -0.023   0.011   0.012
 -0.040  -0.022   0.014  -0.016  -0.008   0.012  -0.018  -0.010
  0.026   0.002   0.004   0.003  -0.007  -0.002   0.004  -0.009
  0.065   0.037  -0.021   0.012   0.009  -0.033   0.012   0.013
 -0.013  -0.015   0.009  -0.011  -0.009   0.005  -0.009  -0.009
  0.007   0.001  -0.021   0.004  -0.002  -0.009   0.002  -0.002
 -0.006   0.000   0.020  -0.008  -0.007   0.003  -0.005  -0.004
  0.000  -0.000  -0.003   0.003   0.008   0.004   0.003   0.005
 -0.004  -0.000   0.014  -0.004   0.003   0.007  -0.003   0.004
 -0.001   0.000   0.004   0.004  -0.011  -0.000   0.003  -0.007
  0.004   0.000  -0.012  -0.008   0.003  -0.009  -0.006   0.002
  0.000   0.000  -0.001   0.012  -0.000   0.005   0.008  -0.000
 -0.006  -0.009  -0.003  -0.002   0.016   0.009  -0.004   0.013
 -0.000   0.007   0.007   0.002   0.002   0.016   0.007   0.006
  0.002  -0.000  -0.003  -0.014  -0.009  -0.014  -0.012  -0.012
  0.001   0.006   0.003   0.000  -0.026   0.001   0.003  -0.022
 -0.003   0.000   0.004  -0.014   0.013  -0.002  -0.013   0.017
 -0.001  -0.005  -0.002   0.023   0.000   0.005   0.022  -0.002
  0.000  -0.000  -0.001  -0.031   0.001  -0.013  -0.031   0.001
 pseudopotential strength for first ion, spin component:           2
-79.866  16.125 -16.362   0.046   0.043  -0.085   0.041   0.039
 16.125   3.744  -6.510  -0.007  -0.004   0.013  -0.006  -0.004
-16.362  -6.510  15.811   0.030   0.038  -0.050   0.017   0.022
  0.046  -0.007   0.030 -73.504  -0.002  -0.012 -64.088   0.004
  0.043  -0.004   0.038  -0.002 -73.463   0.004   0.004 -64.051
 -0.085   0.013  -0.050  -0.012   0.004 -73.499  -0.017  -0.005
  0.041  -0.006   0.017 -64.088   0.004  -0.017 -55.929   0.007
  0.039  -0.004   0.022   0.004 -64.051  -0.005   0.007 -55.895
 -0.076   0.012  -0.029  -0.017  -0.005 -64.076  -0.020  -0.011
  0.032  -0.003  -0.027   8.409  -0.053   0.069   4.878  -0.059
  0.026  -0.006  -0.030  -0.053   8.395   0.089  -0.059   4.860
 -0.061   0.003   0.042   0.069   0.089   8.332   0.077   0.098
 -0.018  -0.035   0.044  -0.054  -0.009   0.039  -0.045  -0.008
  0.003   0.027  -0.031   0.017   0.028  -0.009   0.013   0.023
  0.022  -0.006   0.005  -0.015   0.013   0.029  -0.012   0.009
 -0.004  -0.045   0.052  -0.009  -0.055   0.028  -0.008  -0.046
  0.006   0.020  -0.024  -0.014   0.006  -0.052  -0.011   0.005
 -0.044   0.018   0.090   0.043   0.009  -0.030   0.039   0.006
  0.041  -0.014  -0.068  -0.013  -0.024   0.009  -0.012  -0.021
 -0.026   0.004   0.016   0.011  -0.010  -0.022   0.010  -0.011
 -0.070   0.023   0.113   0.009   0.047  -0.023   0.006   0.042
  0.028  -0.010  -0.049   0.013  -0.005   0.042   0.014  -0.003
  0.104   0.050  -0.034  -0.052  -0.011   0.035  -0.047  -0.011
 -0.083  -0.037   0.025   0.030   0.034  -0.011   0.027   0.031
  0.026   0.004  -0.002  -0.014   0.028   0.026  -0.013   0.025
  0.139   0.061  -0.042  -0.011  -0.060   0.041  -0.011  -0.055
 -0.059  -0.027   0.018  -0.023   0.006  -0.052  -0.021   0.006
  0.003   0.002   0.003   0.018   0.011  -0.034   0.013   0.008
  0.000  -0.002  -0.013  -0.027  -0.030   0.030  -0.019  -0.022
 -0.001   0.000   0.004   0.005   0.016   0.001   0.004   0.011
 -0.001  -0.001  -0.005  -0.015  -0.008   0.024  -0.010  -0.004
  0.001  -0.000  -0.007   0.001  -0.026   0.004   0.001  -0.018
  0.001   0.001   0.006  -0.003   0.016  -0.027  -0.002   0.011
  0.000   0.000   0.000   0.018   0.000   0.009   0.013   0.000
 -0.009   0.003   0.001  -0.036  -0.034   0.067  -0.039  -0.032
  0.004  -0.010  -0.003   0.046   0.064  -0.069   0.052   0.067
  0.001   0.003   0.001  -0.018  -0.019   0.008  -0.017  -0.025
  0.004  -0.004  -0.000   0.027   0.014  -0.045   0.030   0.015
 -0.002  -0.005  -0.001   0.008   0.031  -0.027   0.005   0.041
 -0.003   0.004   0.001  -0.015  -0.032   0.043  -0.008  -0.034
 -0.000   0.000  -0.000  -0.017  -0.001  -0.006  -0.025  -0.001
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.002   0.005   0.001   0.001  -0.002  -0.001  -0.001   0.002  -0.000  -0.001   0.001   0.001  -0.001   0.000   0.001
  0.002   1.198  -0.000   0.018   0.094   0.023  -0.020  -0.102  -0.024   0.002   0.004  -0.001   0.203  -0.152   0.011   0.248
  0.005  -0.000   0.000  -0.002  -0.002   0.003   0.002   0.002  -0.003  -0.000  -0.000   0.000  -0.001   0.000  -0.000  -0.001
  0.001   0.018  -0.002   2.397   0.337  -0.458  -0.438  -0.361   0.491   0.014   0.009  -0.013  -0.057   0.051  -0.033  -0.007
  0.001   0.094  -0.002   0.337   2.556  -0.535  -0.361  -0.607   0.573   0.009   0.018  -0.015   0.005   0.029   0.042  -0.040
 -0.002   0.023   0.003  -0.458  -0.535   2.864   0.491   0.573  -0.939  -0.013  -0.015   0.026   0.081  -0.009   0.053   0.078
 -0.001  -0.020   0.002  -0.438  -0.361   0.491   0.486   0.386  -0.526  -0.013  -0.010   0.014   0.062  -0.056   0.036   0.008
 -0.001  -0.102   0.002  -0.361  -0.607   0.573   0.386   0.667  -0.613  -0.010  -0.018   0.016  -0.005  -0.032  -0.045   0.044
  0.002  -0.024  -0.003   0.491   0.573  -0.939  -0.526  -0.613   1.023   0.014   0.016  -0.027  -0.089   0.010  -0.057  -0.086
 -0.000   0.002  -0.000   0.014   0.009  -0.013  -0.013  -0.010   0.014   0.000   0.000  -0.000  -0.002   0.001  -0.001  -0.001
 -0.001   0.004  -0.000   0.009   0.018  -0.015  -0.010  -0.018   0.016   0.000   0.000  -0.000  -0.000   0.001   0.000  -0.001
  0.001  -0.001   0.000  -0.013  -0.015   0.026   0.014   0.016  -0.027  -0.000  -0.000   0.001   0.003  -0.001   0.001   0.002
  0.001   0.203  -0.001  -0.057   0.005   0.081   0.062  -0.005  -0.089  -0.002  -0.000   0.003   1.947   0.032  -0.001  -0.054
 -0.001  -0.152   0.000   0.051   0.029  -0.009  -0.056  -0.032   0.010   0.001   0.001  -0.001   0.032   1.978   0.002   0.037
  0.000   0.011  -0.000  -0.033   0.042   0.053   0.036  -0.045  -0.057  -0.001   0.000   0.001  -0.001   0.002   2.001  -0.004
  0.001   0.248  -0.001  -0.007  -0.040   0.078   0.008   0.044  -0.086  -0.001  -0.001   0.002  -0.054   0.037  -0.004   1.936
 -0.000  -0.104   0.000   0.009   0.006  -0.053  -0.010  -0.007   0.057   0.001   0.000  -0.001   0.025  -0.014  -0.001   0.034
  0.001  -0.028  -0.000   0.033   0.027  -0.048  -0.036  -0.029   0.052   0.001   0.001  -0.001  -0.004  -0.003  -0.003   0.006
 -0.001   0.024   0.000  -0.024  -0.026   0.028   0.026   0.028  -0.030  -0.001  -0.001   0.001  -0.003  -0.010  -0.001  -0.004
  0.000  -0.009  -0.000   0.009  -0.005  -0.015  -0.009   0.006   0.016   0.000  -0.000  -0.000  -0.003  -0.001  -0.016   0.002
  0.001  -0.038  -0.000   0.028   0.043  -0.055  -0.030  -0.047   0.060   0.001   0.001  -0.001   0.006  -0.004   0.002  -0.006
 -0.000   0.015   0.000  -0.010  -0.015   0.032   0.011   0.017  -0.035  -0.000  -0.000   0.001  -0.003   0.003   0.001  -0.003
  0.000  -0.004  -0.000   0.005   0.004  -0.007  -0.005  -0.004   0.007   0.000   0.000  -0.000   0.002  -0.000  -0.000   0.001
 -0.000   0.003   0.000  -0.004  -0.004   0.004   0.004   0.004  -0.004  -0.000  -0.000   0.000  -0.000   0.002  -0.000  -0.001
  0.000  -0.001  -0.000   0.001  -0.001  -0.002  -0.001   0.001   0.002   0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.000
  0.000  -0.005  -0.000   0.004   0.006  -0.008  -0.004  -0.007   0.009   0.000   0.000  -0.000   0.001  -0.001   0.000   0.002
 -0.000   0.002   0.000  -0.001  -0.002   0.005   0.001   0.002  -0.005  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.001
 -0.001   0.007   0.000  -0.018  -0.015   0.031   0.016   0.015  -0.027  -0.000  -0.000   0.001  -0.004   0.002   0.003  -0.003
  0.001  -0.011  -0.000   0.026   0.028  -0.034  -0.022  -0.025   0.032   0.001   0.001  -0.001   0.004  -0.003   0.000   0.003
 -0.000   0.002   0.000  -0.001  -0.011   0.001   0.001   0.008  -0.002  -0.000  -0.000   0.000  -0.001   0.002  -0.000   0.001
  0.001  -0.007  -0.000   0.017   0.017  -0.027  -0.015  -0.016   0.024   0.000   0.000  -0.001   0.001  -0.002   0.002   0.003
  0.000  -0.003  -0.000   0.001   0.019  -0.003  -0.002  -0.013   0.004   0.000   0.000  -0.000   0.002   0.001   0.001   0.001
 -0.001   0.005   0.000  -0.004  -0.016   0.025   0.007   0.014  -0.021  -0.000  -0.000   0.001  -0.003  -0.000  -0.000  -0.002
 -0.000  -0.000   0.000  -0.009  -0.001  -0.004   0.005   0.001   0.002  -0.000  -0.000  -0.000  -0.000  -0.002   0.000  -0.001
 -0.000   0.000   0.000  -0.002  -0.001   0.003   0.001   0.001  -0.002  -0.000  -0.000   0.000  -0.001   0.000   0.000  -0.000
  0.000  -0.001  -0.000   0.003   0.003  -0.003  -0.001  -0.001   0.002   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000   0.000   0.000  -0.002  -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   0.002   0.002  -0.003  -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   0.003   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  -0.002   0.003   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  -0.002  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000
 total augmentation occupancy for first ion, spin component:           2
 -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   0.494  -0.001   0.271   0.369  -0.403  -0.296  -0.402   0.440   0.008   0.011  -0.012  -0.128   0.082  -0.010  -0.142
 -0.000  -0.001   0.000  -0.000  -0.001   0.001   0.001   0.001  -0.001  -0.000  -0.000   0.000   0.001  -0.001   0.000   0.001
  0.001   0.271  -0.000   0.145   0.168  -0.190  -0.156  -0.185   0.210   0.005   0.005  -0.006  -0.097   0.077  -0.025  -0.045
  0.001   0.369  -0.001   0.168   0.248  -0.253  -0.185  -0.269   0.278   0.005   0.008  -0.008  -0.056   0.069   0.048  -0.111
 -0.001  -0.403   0.001  -0.190  -0.253   0.305   0.210   0.278  -0.335  -0.006  -0.008   0.009   0.104  -0.041   0.036   0.126
 -0.001  -0.296   0.001  -0.156  -0.185   0.210   0.167   0.203  -0.232  -0.005  -0.006   0.007   0.106  -0.084   0.027   0.049
 -0.001  -0.402   0.001  -0.185  -0.269   0.278   0.203   0.293  -0.307  -0.006  -0.008   0.009   0.061  -0.075  -0.053   0.121
  0.001   0.440  -0.001   0.210   0.278  -0.335  -0.232  -0.307   0.366   0.007   0.009  -0.011  -0.113   0.045  -0.040  -0.137
  0.000   0.008  -0.000   0.005   0.005  -0.006  -0.005  -0.006   0.007   0.000   0.000  -0.000  -0.004   0.003  -0.001  -0.002
  0.000   0.011  -0.000   0.005   0.008  -0.008  -0.006  -0.008   0.009   0.000   0.000  -0.000  -0.002   0.003   0.002  -0.004
 -0.000  -0.012   0.000  -0.006  -0.008   0.009   0.007   0.009  -0.011  -0.000  -0.000   0.000   0.004  -0.001   0.001   0.005
 -0.000  -0.128   0.001  -0.097  -0.056   0.104   0.106   0.061  -0.113  -0.004  -0.002   0.004   0.024  -0.018  -0.002   0.034
  0.000   0.082  -0.001   0.077   0.069  -0.041  -0.084  -0.075   0.045   0.003   0.003  -0.001  -0.018   0.008  -0.002  -0.023
 -0.000  -0.010   0.000  -0.025   0.048   0.036   0.027  -0.053  -0.040  -0.001   0.002   0.001  -0.002  -0.002  -0.008   0.002
 -0.000  -0.142   0.001  -0.045  -0.111   0.126   0.049   0.121  -0.137  -0.002  -0.004   0.005   0.034  -0.023   0.002   0.032
  0.000   0.074  -0.001  -0.009   0.035  -0.092   0.010  -0.038   0.100  -0.000   0.001  -0.003  -0.017   0.014   0.000  -0.016
 -0.000   0.008  -0.000   0.004   0.005  -0.006  -0.004  -0.005   0.006   0.000   0.000  -0.000   0.002   0.000   0.003  -0.004
  0.000  -0.004   0.000  -0.002  -0.003   0.003   0.002   0.003  -0.003  -0.000  -0.000   0.000   0.000   0.003   0.001   0.002
  0.000   0.001  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.003   0.001   0.007  -0.002
 -0.000   0.008  -0.000   0.004   0.005  -0.006  -0.004  -0.005   0.006   0.000   0.000  -0.000  -0.004   0.002  -0.002   0.002
  0.000  -0.006   0.000  -0.002  -0.003   0.004   0.003   0.004  -0.004  -0.000  -0.000   0.000   0.003  -0.004  -0.001  -0.000
  0.000   0.001  -0.000   0.000   0.000  -0.000  -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   0.001   0.000  -0.000   0.001
  0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   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   0.001   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   0.001
 -0.001  -0.006   0.000  -0.002  -0.004   0.003   0.004   0.004  -0.006  -0.000  -0.000   0.000   0.008  -0.002   0.001   0.003
  0.002   0.007  -0.000   0.002   0.003  -0.005  -0.004  -0.006   0.007   0.000   0.000  -0.000  -0.007   0.007  -0.000  -0.006
 -0.000  -0.001  -0.000  -0.000   0.001   0.001   0.000   0.001  -0.000  -0.000  -0.000   0.000  -0.001  -0.005  -0.004   0.001
  0.001   0.006  -0.000   0.003   0.004  -0.004  -0.004  -0.005   0.006   0.000   0.000  -0.000  -0.003   0.004  -0.006  -0.006
  0.001   0.001   0.000   0.001  -0.001  -0.001  -0.000  -0.002   0.001   0.000   0.000  -0.000   0.001   0.001   0.006  -0.006
 -0.001  -0.004   0.000  -0.004  -0.002   0.002   0.002   0.004  -0.004  -0.000  -0.000   0.000   0.001   0.002   0.000   0.007
 -0.000  -0.001   0.000   0.002  -0.000   0.002   0.001   0.000  -0.000  -0.000  -0.000   0.000   0.004  -0.001   0.000  -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   0.001  -0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.001   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   0.000
  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  -0.001  -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   0.001  -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   0.001
 -0.000  -0.000   0.000   0.001  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.001  -0.000   0.000  -0.000


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


    FORLOC:  cpu time      0.0069: real time      0.0069
    FORNL :  cpu time      0.2720: real time      0.2727
    STRESS:  cpu time      2.7282: real time      2.7354
    FORCOR:  cpu time      0.4147: real time      0.4161
    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   999.65163   999.65163   999.65163
  Ewald    2341.80706   -20.31174 -5565.85690  -147.52997   532.96266 -1716.68026
  Hartree 25106.90591 23081.75643 18201.73806  -199.29706   503.12717 -1657.62409
  E(xc)   -4579.32841 -4579.32349 -4578.18756    -0.58483     0.35536    -0.30168
  Local  -42836.73083-38455.03503-28031.60245   348.19930 -1036.66322  3370.70859
  n-local   444.34513   431.17934   421.42845     9.11963    -5.42682     3.19545
  augment  3755.07557  3756.19387  3758.27182    -0.58463    -0.25192     0.87103
  Kinetic 14768.05936 14786.07197 14794.11691    -9.19222     5.94039    -0.26787
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.21457     0.18300    -0.44006     0.13023     0.04363    -0.09882
  in kB      -0.15013     0.12804    -0.30790     0.09112     0.03052    -0.06915
  external pressure =       -0.11 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2289.84
      direct lattice vectors                 reciprocal lattice vectors
    13.688307961  0.218805387  0.050526542     0.072398710  0.041054252  0.000025128
    -6.654378018 11.734979667 -0.096450415    -0.001352191  0.084453484  0.000600360
     0.051578984 -0.099606154 14.127912333    -0.000268155  0.000429734  0.070785875

  length of vectors
    13.690149874 13.490730050 14.128357607     0.083228754  0.084466442  0.070787687


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.303E+03 0.221E+03 0.376E+02   0.303E+03 -.222E+03 -.424E+02   -.422E+00 0.123E+01 0.478E+01
   -.183E+02 0.387E+03 0.308E+03   0.114E+02 -.387E+03 -.307E+03   0.696E+01 -.548E+00 -.150E+01
   -.646E+02 -.234E+03 -.188E+03   0.639E+02 0.246E+03 0.190E+03   0.782E+00 -.118E+02 -.205E+01
   -.313E+03 -.157E+03 0.249E+03   0.315E+03 0.161E+03 -.248E+03   -.157E+01 -.376E+01 -.122E+01
   0.175E+03 0.212E+03 -.180E+03   -.172E+03 -.213E+03 0.177E+03   -.336E+01 0.151E+01 0.366E+01
   0.919E+02 -.586E+03 -.314E+03   -.941E+02 0.590E+03 0.315E+03   0.223E+01 -.413E+01 -.175E+01
   -.252E+03 -.136E+03 0.210E+03   0.254E+03 0.138E+03 -.212E+03   -.213E+01 -.169E+01 0.161E+01
   0.581E+01 0.335E+03 0.279E+03   -.159E+02 -.327E+03 -.271E+03   0.100E+02 -.810E+01 -.873E+01
   0.490E+02 0.311E+03 0.194E+03   -.486E+02 -.309E+03 -.192E+03   -.349E+00 -.177E+01 -.210E+01
   -.139E+03 -.229E+03 0.148E+03   0.137E+03 0.223E+03 -.149E+03   0.202E+01 0.608E+01 0.155E+01
   0.307E+02 0.277E+03 0.143E+03   -.188E+02 -.280E+03 -.144E+03   -.120E+02 0.244E+01 0.119E+01
   -.198E+03 -.425E+02 -.254E+03   0.206E+03 0.356E+02 0.252E+03   -.811E+01 0.693E+01 0.170E+01
   -.252E+01 -.281E+03 -.155E+03   -.289E+01 0.277E+03 0.155E+03   0.544E+01 0.357E+01 -.418E+00
   0.227E+03 -.537E+02 0.269E+03   -.228E+03 0.555E+02 -.261E+03   0.806E+00 -.185E+01 -.839E+01
   -.234E+03 -.136E+03 0.175E+03   0.232E+03 0.136E+03 -.182E+03   0.124E+01 -.257E+00 0.654E+01
   0.273E+02 0.251E+03 0.241E+03   -.230E+02 -.256E+03 -.243E+03   -.437E+01 0.519E+01 0.175E+01
   -.318E+03 0.266E+03 -.236E+03   0.318E+03 -.269E+03 0.242E+03   -.560E+00 0.281E+01 -.585E+01
   -.274E+03 0.882E+02 -.237E+03   0.274E+03 -.923E+02 0.229E+03   0.444E+00 0.409E+01 0.810E+01
   0.357E+03 -.236E+03 0.370E+03   -.356E+03 0.240E+03 -.360E+03   -.848E+00 -.327E+01 -.104E+02
   0.346E+03 -.122E+03 0.138E+03   -.336E+03 0.119E+03 -.146E+03   -.108E+02 0.288E+01 0.805E+01
   -.149E+03 -.488E+03 -.260E+03   0.140E+03 0.489E+03 0.261E+03   0.877E+01 -.116E+01 -.195E+01
   0.457E+03 0.192E+03 -.219E+03   -.463E+03 -.186E+03 0.226E+03   0.575E+01 -.554E+01 -.650E+01
   0.795E+02 -.274E+03 -.308E+03   -.790E+02 0.271E+03 0.295E+03   -.551E+00 0.272E+01 0.123E+02
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 -----------------------------------------------------------------------------------------------
   -.274E+01 -.296E+01 0.962E+01   -.284E-13 -.118E-11 -.483E-12   0.293E+01 0.292E+01 -.985E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.06988      7.97692      9.84263        -0.000792     -0.007169     -0.077993
     -1.35785      5.19873      7.71669         0.020679     -0.000191      0.018655
     12.11195      2.90927      1.48267         0.057935     -0.012042      0.021540
      3.12376      7.82841      7.89889         0.009816     -0.002596     -0.006471
      3.98172      3.97528      6.25108         0.006395      0.019143      0.132568
     -1.30071     10.48188     10.91325         0.013578     -0.008166     -0.016724
      8.42337      6.72255      3.12641        -0.004384     -0.016284      0.005864
      8.34522      1.52966      3.12004        -0.031790     -0.004210     -0.038056
      8.55961      9.13296     12.81372         0.020335     -0.026076     -0.031315
     -3.79807     11.52965     12.71321         0.008890     -0.016462      0.014832
      5.50400      8.92034     12.66093        -0.010845     -0.027207     -0.020979
      8.49534      9.32061      1.71404        -0.006867      0.005207      0.011167
      1.62270      2.83958      1.56941         0.017968     -0.019972     -0.001909
     -1.43742      2.63224     12.59096         0.014888     -0.029934     -0.011731
      9.84029      4.19871      3.23852        -0.017502     -0.008494     -0.011480
      5.36730      1.39478      3.00344        -0.018111      0.001603      0.015474
      1.60588      5.14135     10.95562        -0.008982     -0.001509      0.003642
      8.60189      1.30038      6.15819         0.003707     -0.013195      0.012984
     -1.34649     10.55836      7.77653         0.037355     -0.023295      0.036786
      5.45992      6.80220      3.17893         0.022274      0.081559      0.010120
      1.76302     10.61873     10.94184         0.004247     -0.006138     -0.015655
     -2.79809      7.83645     10.79521        -0.021982     -0.008197     -0.026178
      8.49149      6.53646      6.32891        -0.011991     -0.003639      0.013158
     -1.48271      5.06270     10.86778         0.019343      0.025321     -0.001628
      5.50723      1.42727      6.25381        -0.006044     -0.006622     -0.047021
      5.47792      6.64740      6.42464        -0.021242      0.034868     -0.091488
     -2.88098      7.80680      7.60205         0.002035      0.008532      0.049307
      3.83121      4.12560      3.09279        -0.066789     -0.069907     -0.029765
      3.18964      7.82109     11.04201         0.014799      0.021571      0.014666
     10.10301      4.06376      6.39141         0.012307      0.016454     -0.019260
      2.94710      0.11699      1.83201         0.034434      0.045878     -0.013766
      1.66642      5.16660      7.74720        -0.005763      0.035758      0.068871
      1.80962     10.50577      7.74469         0.004997     -0.008859      0.066815
      1.81114      2.64300     12.62347         0.028528      0.046495      0.054783
      5.26063      9.33259      1.57722        -0.028825     -0.009439     -0.049539
      4.18840     11.74886     12.39130        -0.040354     -0.076809     -0.023853
     10.72779      0.29980      1.38977         0.085292     -0.024757     -0.031403
     11.97375      1.15534      1.43544        -0.016911     -0.006594     -0.002358
     -1.33245      8.80080     10.85271         0.015948     -0.015995     -0.004745
     -0.06553      5.32083     11.36484        -0.022145     -0.000124     -0.003234
     -1.87106      6.63217      7.18683        -0.008936     -0.012262     -0.009343
      2.22292      6.55701      7.35034        -0.002305     -0.016572     -0.003425
      6.93923      1.65780      6.71624         0.043930     -0.002845      0.007294
      5.01519     10.52445     12.11301        -0.036471      0.061140     -0.004062
      6.69862      9.72867      1.67791         0.018650      0.014578      0.008431
     -5.19341     10.53506     12.67200        -0.010577     -0.014252      0.003867
      8.49708      3.10299      3.22789         0.024340      0.036580     -0.001467
      4.88859      5.22815      6.76738        -0.040021     -0.076302     -0.003931
      4.72274      3.01061      2.59168        -0.013638      0.045262      0.021715
      2.36972      9.02934     11.42482        -0.006103     -0.000130     -0.003176
      0.36108     10.31162      7.36992        -0.006228      0.000180     -0.012802
      9.18519      5.07926      7.08150         0.010506      0.015521     -0.006788
      0.28710      2.55090     12.51024        -0.061468     -0.006365     -0.003616
      2.14615      1.35176      2.27319         0.003842     -0.002266     -0.009862
      6.95050      6.53355      2.45146        -0.009885     -0.008808     -0.004781
     11.19810      3.32035      2.68254        -0.025173      0.009583      0.018638
     -2.41053     10.97173     11.91085         0.014082     -0.033683     -0.022715
     -1.98271      3.70846     11.31121        -0.012648     -0.019736      0.007219
     -2.16797      3.96330      7.06486        -0.002886     -0.002282     -0.004708
      4.58226      7.64680      7.20549        -0.001286      0.004026      0.001878
      4.88019      0.17396      6.81626         0.002675     -0.008780      0.014924
      4.56339      7.83212     11.64564        -0.011136      0.010121      0.021157
      4.77667      8.33990      2.61552         0.006101     -0.037472      0.031648
      4.27472      0.12589      2.60659        -0.019308     -0.005341     -0.011486
     -4.13147      7.62579      6.76562        -0.013288      0.007240     -0.015451
      2.29920      3.78303     11.71367         0.001653      0.015368     -0.007964
      2.40918      4.04278      2.59772         0.067435      0.019684      0.037806
      2.88154     11.77546     11.63841         0.033391      0.004609      0.031407
      8.83005      8.26662      3.01353        -0.003256      0.029295     -0.001362
      2.46851     11.64036      7.00061         0.014070      0.055265     -0.042943
      2.48991      4.13504      6.94515         0.064358     -0.041612     -0.052746
     -4.12560      8.35042     11.64159        -0.033584      0.025127      0.039390
      9.51823      0.87121      2.05420        -0.056029      0.035562      0.031638
     -0.04954      2.98251      1.67115        -0.052719      0.003444     -0.004583
      0.17619     10.90677     11.38754        -0.025554     -0.014168      0.004399
     -2.40600      6.17085     11.25439        -0.010061     -0.011073      0.002913
      0.22533      5.04735      7.22432        -0.029163      0.006036     -0.007961
      2.55125      9.18609      7.27507         0.002403      0.014626      0.007174
      4.64135      2.63382      6.83877        -0.022040      0.033726      0.002844
      7.10155      8.51639     12.49122         0.029910      0.011043      0.002920
      4.37322     10.65335      1.95056        -0.008383      0.042205     -0.001462
      2.45144      1.37335     12.13289         0.022336     -0.023316     -0.021289
      9.51379      5.71178      2.52683         0.013846     -0.030316      0.012617
      6.85110      6.74197      7.02112         0.015375     -0.001250      0.004970
      6.95549      1.10059      2.46769         0.053714     -0.013706     -0.002399
     -2.19021      9.10470      7.24740        -0.018769     -0.027815     -0.019572
      2.48433      6.54286     11.41752        -0.022203     -0.004980     -0.020187
      4.36355      5.50297      2.81424        -0.018147     -0.000771     -0.012066
     11.62680      1.26222     12.25111         0.033106      0.061645      0.001238
     -4.50006     10.63251      2.12297        -0.007895     -0.031905      0.008574
      9.62626      2.64421      6.64301         0.014022      0.013281      0.013333
     11.58432      3.35947      0.04303        -0.015316      0.009856     -0.021382
     -1.57062     10.97699      9.39383         0.000929     -0.034155      0.010488
     -1.38836      4.98717      9.29771        -0.003014     -0.001998     -0.025115
      3.41444      7.80279      9.47086        -0.003290     -0.010985      0.031177
      5.37628      1.51871      4.76351        -0.001300     -0.005487      0.041224
      4.80392      8.94522      0.18138         0.017111      0.026783      0.071890
      3.26279      0.21461      0.35096        -0.011492     -0.003764      0.001929
     10.34937      4.40278      4.95851        -0.006312     -0.004220      0.030273
      5.32043      6.92022      4.96162         0.008881     -0.027253      0.078981
     -3.18294      7.63121      9.06521         0.010566      0.014139     -0.017806
      1.79611      4.87564      9.20505        -0.014946      0.012634     -0.045448
      3.75532      3.98675      4.68369         0.001329      0.011618     -0.105448
      3.71548     11.65696     13.93585         0.009948      0.004222      0.013383
     -4.72038      8.57423      0.11668        -0.007789      0.014476     -0.016986
      8.64909      0.82097      4.52796         0.016198     -0.010926      0.021395
      2.07607     10.64896      9.22184        -0.010256      0.001539     -0.041978
      2.22173      2.98479     14.05649        -0.011077     -0.007653     -0.033617
      8.20158      6.33316      4.69886         0.004819     -0.004473      0.006514
 -----------------------------------------------------------------------------------
    total drift:                                0.186971     -0.037036     -0.236443


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1004.02746514 eV

  energy  without entropy=    -1004.02746514  energy(sigma->0) =    -1004.02746514
 
 d Force = 0.3759660E-02[-0.796E-03, 0.832E-02]  d Energy = 0.4126972E-02-0.367E-03
 d Force =-0.1061727E+02[-0.106E+02,-0.107E+02]  d Ewald  =-0.1042222E+02-0.195E+00


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


    POTLOK:  cpu time      2.2051: real time      2.2110


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


 stress matrix after NEB project (eV)
     -0.21457      0.13041     -0.09882
      0.13023      0.18300      0.04333
     -0.09815      0.04363     -0.44006
  FORCES: max atom, RMS     0.134096    0.048091
  FORCE total and by dimension    0.502083    0.132568
  Stress total and by dimension    0.574738    0.440056
 Conjugate gradient step on ions:
 trial-energy change:   -0.004127  1 .order   -0.003798   -0.008429    0.000832
  (g-gl).g = 0.974E-02      g.g   = 0.974E-02  gl.gl    = 0.169E-01
 g(Force)  = 0.961E-02   g(Stress)= 0.128E-03 ortho     = 0.382E-05
 gamma     =   0.57498
 trial     =   0.86495
 opt step  =   0.80004  (harmonic =   0.78726) maximal distance =0.00364036
 next E    = -1004.027496   (d E  =  -0.00416)


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


    WAVPRE:  cpu time      0.0170: real time      0.0172
    FEWALD:  cpu time      0.0017: real time      0.0017
    GENKIN:  cpu time      0.0021: real time      0.0021

 real space projection operators:
  total allocation   :      47022.26 KBytes
  max/ min on nodes  :       1792.05       1011.10

    ORTHCH:  cpu time      0.1748: real time      0.1752
    POTLOK:  cpu time      2.1965: real time      2.2024
    EDDIAG:  cpu time      0.5285: real time      0.5301
     LOOP+:  cpu time    704.7514: real time    706.5973


--------------------------------------- Ionic step        5  -------------------------------------------




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


    TRIAL :  cpu time      2.9236: real time      2.9318
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.9308: real time      2.9389

 eigenvalue-minimisations  :  3080
 total energy-change (2. order) : 0.1682444E-03  (-0.4361064E-02)
 number of electron     770.9999884 magnetization       1.0000000
 augmentation part      164.1614955 magnetization       0.0625081

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.66197275
  Ewald energy   TEWEN  =     -3244.79570460
  -Hartree energ DENC   =    -66389.88305292
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.87052661
  PAW double counting   =     84693.41504832   -92127.87527297
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.69765560
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02729681 eV

  energy without entropy =    -1004.02729681  energy(sigma->0) =    -1004.02729681


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




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


    TRIAL :  cpu time      3.1589: real time      3.1676
    CORREC:  cpu time      0.0009: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      3.1606: real time      3.1693

 eigenvalue-minimisations  :  3480
 total energy-change (2. order) :-0.1437847E-03  (-0.1437858E-03)
 number of electron     770.9999884 magnetization       1.0000000
 augmentation part      164.1614955 magnetization       0.0625081

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.66197275
  Ewald energy   TEWEN  =     -3244.79570460
  -Hartree energ DENC   =    -66389.88305292
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.87052661
  PAW double counting   =     84693.41504832   -92127.87527297
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.69779939
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02744059 eV

  energy without entropy =    -1004.02744059  energy(sigma->0) =    -1004.02744059


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




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


    TRIAL :  cpu time      3.4197: real time      3.4292
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.4211: real time      3.4306

 eigenvalue-minimisations  :  3980
 total energy-change (2. order) :-0.1021371E-04  (-0.1021367E-04)
 number of electron     770.9999884 magnetization       1.0000000
 augmentation part      164.1614955 magnetization       0.0625081

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.66197275
  Ewald energy   TEWEN  =     -3244.79570460
  -Hartree energ DENC   =    -66389.88305292
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.87052661
  PAW double counting   =     84693.41504832   -92127.87527297
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.69780960
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02745080 eV

  energy without entropy =    -1004.02745080  energy(sigma->0) =    -1004.02745080


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




--------------------------------------- Iteration      5(   4)  ---------------------------------------


    TRIAL :  cpu time      3.0789: real time      3.0874
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.0801: real time      3.0887

 eigenvalue-minimisations  :  3600
 total energy-change (2. order) :-0.6125338E-06  (-0.6122373E-06)
 number of electron     770.9999884 magnetization       1.0000000
 augmentation part      164.1614955 magnetization       0.0625081

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.66197275
  Ewald energy   TEWEN  =     -3244.79570460
  -Hartree energ DENC   =    -66389.88305292
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.87052661
  PAW double counting   =     84693.41504832   -92127.87527297
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.69781021
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02745142 eV

  energy without entropy =    -1004.02745142  energy(sigma->0) =    -1004.02745142


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




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


    TRIAL :  cpu time      2.3091: real time      2.3156
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1499: real time      0.1503
    --------------------------------------------
      LOOP:  cpu time      2.4600: real time      2.4673

 eigenvalue-minimisations  :  2330
 total energy-change (2. order) :-0.8537609E-07  (-0.8467149E-07)
 number of electron     770.9999883 magnetization       1.0000000
 augmentation part      164.1625482 magnetization       0.0624403

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.66197275
  Ewald energy   TEWEN  =     -3244.79570460
  -Hartree energ DENC   =    -66389.88305292
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.87052661
  PAW double counting   =     84693.41504832   -92127.87527297
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.69781030
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02745150 eV

  energy without entropy =    -1004.02745150  energy(sigma->0) =    -1004.02745150


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




--------------------------------------- Iteration      5(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4700: real time      0.4713
    SETDIJ:  cpu time      1.7482: real time      1.7529
    TRIAL :  cpu time      1.9151: real time      1.9206
    CORREC:  cpu time      3.1446: real time      3.1533
    CHARGE:  cpu time      0.1462: real time      0.1467
    --------------------------------------------
      LOOP:  cpu time      7.4251: real time      7.4458

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3267996E-05  (-0.1193337E-05)
 number of electron     770.9999883 magnetization       1.0000000
 augmentation part      164.1626284 magnetization       0.0624434

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.66197275
  Ewald energy   TEWEN  =     -3244.79570460
  -Hartree energ DENC   =    -66389.43770477
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.84770062
  PAW double counting   =     84693.91101538   -92128.43270275
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21722.05886646
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02744823 eV

  energy without entropy =    -1004.02744823  energy(sigma->0) =    -1004.02744823


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




--------------------------------------- Iteration      5(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4476: real time      0.4489
    SETDIJ:  cpu time      1.7345: real time      1.7393
    TRIAL :  cpu time      1.8266: real time      1.8317
    CORREC:  cpu time      2.5970: real time      2.6040
    CHARGE:  cpu time      0.1481: real time      0.1484
    --------------------------------------------
      LOOP:  cpu time      6.7550: real time      6.7734

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1285342E-05  ( 0.1636035E-04)
 number of electron     770.9999883 magnetization       1.0000000
 augmentation part      164.1624063 magnetization       0.0624488

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.66197275
  Ewald energy   TEWEN  =     -3244.79570460
  -Hartree energ DENC   =    -66389.48325661
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.84989546
  PAW double counting   =     84693.90269076   -92128.43269865
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21722.00719024
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02744952 eV

  energy without entropy =    -1004.02744952  energy(sigma->0) =    -1004.02744952


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




--------------------------------------- Iteration      5(   8)  ---------------------------------------


    POTLOK:  cpu time      0.5180: real time      0.5195
    SETDIJ:  cpu time      1.7351: real time      1.7396
    TRIAL :  cpu time      1.8582: real time      1.8634
    CORREC:  cpu time     12.3922: real time     12.4270
    CHARGE:  cpu time      0.1460: real time      0.1464
    --------------------------------------------
      LOOP:  cpu time     16.6509: real time     16.6979

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6637361E-05  (-0.6373215E-04)
 number of electron     770.9999883 magnetization       1.0000000
 augmentation part      164.1632677 magnetization       0.0624806

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.66197275
  Ewald energy   TEWEN  =     -3244.79570460
  -Hartree energ DENC   =    -66389.55657363
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.85454651
  PAW double counting   =     84693.72703691   -92128.23217137
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.96340432
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02745616 eV

  energy without entropy =    -1004.02745616  energy(sigma->0) =    -1004.02745616


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




--------------------------------------- Iteration      5(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4580: real time      0.4591
    SETDIJ:  cpu time      1.9664: real time      1.9736
    TRIAL :  cpu time      1.9507: real time      1.9555
    CORREC:  cpu time      3.1347: real time      3.1424
    CHARGE:  cpu time      0.1468: real time      0.1472
    --------------------------------------------
      LOOP:  cpu time      7.6576: real time      7.6791

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1260509E-03  (-0.1302875E-03)
 number of electron     770.9999883 magnetization       1.0000000
 augmentation part      164.1634725 magnetization       0.0624740

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.66197275
  Ewald energy   TEWEN  =     -3244.79570460
  -Hartree energ DENC   =    -66389.92558262
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.87688109
  PAW double counting   =     84692.88426814   -92127.35614896
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.64985751
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02733011 eV

  energy without entropy =    -1004.02733011  energy(sigma->0) =    -1004.02733011


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




--------------------------------------- Iteration      5(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4441: real time      0.4452
    SETDIJ:  cpu time      1.7731: real time      1.7773
    TRIAL :  cpu time      1.8401: real time      1.8447
    CORREC:  cpu time      3.1325: real time      3.1401
    CHARGE:  cpu time      0.1468: real time      0.1471
    --------------------------------------------
      LOOP:  cpu time      7.3378: real time      7.3557

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1263892E-03  (-0.1027612E-04)
 number of electron     770.9999883 magnetization       1.0000000
 augmentation part      164.1632422 magnetization       0.0624656

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.66197275
  Ewald energy   TEWEN  =     -3244.79570460
  -Hartree energ DENC   =    -66389.96050127
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.87769400
  PAW double counting   =     84692.98744025   -92127.48714435
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.58805488
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02745649 eV

  energy without entropy =    -1004.02745649  energy(sigma->0) =    -1004.02745649


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




--------------------------------------- Iteration      5(  11)  ---------------------------------------


    POTLOK:  cpu time      0.4463: real time      0.4474
    SETDIJ:  cpu time      1.8307: real time      1.8351
    TRIAL :  cpu time      1.8514: real time      1.8560
    CORREC:  cpu time      3.1162: real time      3.1238
    CHARGE:  cpu time      0.1465: real time      0.1469
    --------------------------------------------
      LOOP:  cpu time      7.3925: real time      7.4105

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7624069E-05  (-0.1273894E-05)
 number of electron     770.9999883 magnetization       1.0000000
 augmentation part      164.1631661 magnetization       0.0624635

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.66197275
  Ewald energy   TEWEN  =     -3244.79570460
  -Hartree energ DENC   =    -66389.91092629
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.87495983
  PAW double counting   =     84693.04073301   -92127.53104174
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.64429869
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02746412 eV

  energy without entropy =    -1004.02746412  energy(sigma->0) =    -1004.02746412


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




--------------------------------------- Iteration      5(  12)  ---------------------------------------


    POTLOK:  cpu time      0.4440: real time      0.4451
    SETDIJ:  cpu time      1.7522: real time      1.7563
    TRIAL :  cpu time      1.8360: real time      1.8406
    CORREC:  cpu time      3.0832: real time      3.0907
    CHARGE:  cpu time      0.1462: real time      0.1465
    --------------------------------------------
      LOOP:  cpu time      7.2626: real time      7.2803

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1124237E-05  (-0.9726036E-06)
 number of electron     770.9999883 magnetization       1.0000000
 augmentation part      164.1630491 magnetization       0.0624640

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.66197275
  Ewald energy   TEWEN  =     -3244.79570460
  -Hartree energ DENC   =    -66389.89138447
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.87357827
  PAW double counting   =     84693.10682669   -92127.60043840
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.65915484
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02746299 eV

  energy without entropy =    -1004.02746299  energy(sigma->0) =    -1004.02746299


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




--------------------------------------- Iteration      5(  13)  ---------------------------------------


    POTLOK:  cpu time      0.4461: real time      0.4472
    SETDIJ:  cpu time      1.7496: real time      1.7537
    TRIAL :  cpu time      1.8986: real time      1.9051
    CORREC:  cpu time      3.0979: real time      3.1065
    CHARGE:  cpu time      0.1465: real time      0.1469
    --------------------------------------------
      LOOP:  cpu time      7.3399: real time      7.3607

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6001646E-06  (-0.6947658E-06)
 number of electron     770.9999883 magnetization       1.0000000
 augmentation part      164.1629761 magnetization       0.0624640

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.66197275
  Ewald energy   TEWEN  =     -3244.79570460
  -Hartree energ DENC   =    -66389.86535132
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.87205798
  PAW double counting   =     84693.15107376   -92127.64267202
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.68568055
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02746239 eV

  energy without entropy =    -1004.02746239  energy(sigma->0) =    -1004.02746239


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




--------------------------------------- Iteration      5(  14)  ---------------------------------------


    POTLOK:  cpu time      0.4434: real time      0.4446
    SETDIJ:  cpu time      1.7363: real time      1.7408
    TRIAL :  cpu time      1.8341: real time      1.8395
    CORREC:  cpu time      3.1276: real time      3.1363
    CHARGE:  cpu time      0.1749: real time      0.1753
    --------------------------------------------
      LOOP:  cpu time      7.3172: real time      7.3378

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4338945E-06  (-0.5955536E-06)
 number of electron     770.9999883 magnetization       1.0000000
 augmentation part      164.1628819 magnetization       0.0624648

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.66197275
  Ewald energy   TEWEN  =     -3244.79570460
  -Hartree energ DENC   =    -66389.84812880
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.87095476
  PAW double counting   =     84693.19506698   -92127.68770226
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.70076239
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02746196 eV

  energy without entropy =    -1004.02746196  energy(sigma->0) =    -1004.02746196


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




--------------------------------------- Iteration      5(  15)  ---------------------------------------


    POTLOK:  cpu time      0.4843: real time      0.4858
    SETDIJ:  cpu time      1.7522: real time      1.7570
    TRIAL :  cpu time      1.8965: real time      1.9017
    CORREC:  cpu time      3.1116: real time      3.1205
    CHARGE:  cpu time      0.1468: real time      0.1472
    --------------------------------------------
      LOOP:  cpu time      7.3925: real time      7.4135

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1942390E-06  (-0.4912233E-06)
 number of electron     770.9999883 magnetization       1.0000000
 augmentation part      164.1628257 magnetization       0.0624646

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.66197275
  Ewald energy   TEWEN  =     -3244.79570460
  -Hartree energ DENC   =    -66389.82698925
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.86973167
  PAW double counting   =     84693.23067538   -92127.72182615
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.72216317
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02746177 eV

  energy without entropy =    -1004.02746177  energy(sigma->0) =    -1004.02746177


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




--------------------------------------- Iteration      5(  16)  ---------------------------------------


    POTLOK:  cpu time      0.4448: real time      0.4458
    SETDIJ:  cpu time      1.7741: real time      1.7790
    TRIAL :  cpu time      1.8336: real time      1.8390
    CORREC:  cpu time      3.1442: real time      3.1529
    CHARGE:  cpu time      0.1626: real time      0.1630
    --------------------------------------------
      LOOP:  cpu time      7.3605: real time      7.3811

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6535265E-07  (-0.4815795E-06)
 number of electron     770.9999883 magnetization       1.0000000
 augmentation part      164.1627262 magnetization       0.0624664

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.66197275
  Ewald energy   TEWEN  =     -3244.79570460
  -Hartree energ DENC   =    -66389.81315477
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.86883729
  PAW double counting   =     84693.26835937   -92127.76095707
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.73365627
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02746170 eV

  energy without entropy =    -1004.02746170  energy(sigma->0) =    -1004.02746170


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




--------------------------------------- Iteration      5(  17)  ---------------------------------------


    POTLOK:  cpu time      0.4491: real time      0.4506
    SETDIJ:  cpu time      1.7853: real time      1.7939
    TRIAL :  cpu time      1.9771: real time      1.9820
    CORREC:  cpu time      3.1409: real time      3.1485
    CHARGE:  cpu time      0.1465: real time      0.1468
    --------------------------------------------
      LOOP:  cpu time      7.5000: real time      7.5231

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1775479E-06  (-0.3571294E-06)
 number of electron     770.9999883 magnetization       1.0000000
 augmentation part      164.1626993 magnetization       0.0624656

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.66197275
  Ewald energy   TEWEN  =     -3244.79570460
  -Hartree energ DENC   =    -66389.79078317
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.86759447
  PAW double counting   =     84693.29964888   -92127.78995078
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.75708103
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02746188 eV

  energy without entropy =    -1004.02746188  energy(sigma->0) =    -1004.02746188


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




--------------------------------------- Iteration      5(  18)  ---------------------------------------


    POTLOK:  cpu time      0.4454: real time      0.4465
    SETDIJ:  cpu time      1.7548: real time      1.7589
    TRIAL :  cpu time      1.8355: real time      1.8401
    CORREC:  cpu time      3.1366: real time      3.1443
    CHARGE:  cpu time      0.1487: real time      0.1491
    --------------------------------------------
      LOOP:  cpu time      7.3219: real time      7.3401

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1396838E-06  (-0.4493541E-06)
 number of electron     770.9999883 magnetization       1.0000000
 augmentation part      164.1625542 magnetization       0.0624695

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.66197275
  Ewald energy   TEWEN  =     -3244.79570460
  -Hartree energ DENC   =    -66389.78268892
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.86698614
  PAW double counting   =     84693.33516001   -92127.82874686
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.76128214
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02746202 eV

  energy without entropy =    -1004.02746202  energy(sigma->0) =    -1004.02746202


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




--------------------------------------- Iteration      5(  19)  ---------------------------------------


    POTLOK:  cpu time      0.5002: real time      0.5013
    SETDIJ:  cpu time      1.7556: real time      1.7597
    TRIAL :  cpu time      1.8648: real time      1.8694
    CORREC:  cpu time      3.1210: real time      3.1286
    CHARGE:  cpu time      0.1467: real time      0.1471
    --------------------------------------------
      LOOP:  cpu time      7.3895: real time      7.4075

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4217000E-06  (-0.1811235E-06)
 number of electron     770.9999883 magnetization       1.0000000
 augmentation part      164.1625840 magnetization       0.0624675

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.66197275
  Ewald energy   TEWEN  =     -3244.79570460
  -Hartree energ DENC   =    -66389.75123189
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.86538011
  PAW double counting   =     84693.35897217   -92127.84638225
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.79731033
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02746244 eV

  energy without entropy =    -1004.02746244  energy(sigma->0) =    -1004.02746244


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




--------------------------------------- Iteration      5(  20)  ---------------------------------------


    POTLOK:  cpu time      0.4432: real time      0.4442
    SETDIJ:  cpu time      1.7489: real time      1.7530
    TRIAL :  cpu time      1.8307: real time      1.8352
    CORREC:  cpu time      3.0898: real time      3.0973
    CHARGE:  cpu time      0.1519: real time      0.1523
    --------------------------------------------
      LOOP:  cpu time      7.2656: real time      7.2834

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4356843E-07  (-0.2137230E-06)
 number of electron     770.9999883 magnetization       1.0000000
 augmentation part      164.1625085 magnetization       0.0624692

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.66197275
  Ewald energy   TEWEN  =     -3244.79570460
  -Hartree energ DENC   =    -66389.75531797
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.86540723
  PAW double counting   =     84693.38374194   -92127.87678983
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.78761361
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02746248 eV

  energy without entropy =    -1004.02746248  energy(sigma->0) =    -1004.02746248


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




--------------------------------------- Iteration      5(  21)  ---------------------------------------


    POTLOK:  cpu time      0.4681: real time      0.4692
    SETDIJ:  cpu time      1.7421: real time      1.7462
    TRIAL :  cpu time      2.0424: real time      2.0475
    CORREC:  cpu time      3.1515: real time      3.1592
    CHARGE:  cpu time      0.1464: real time      0.1468
    --------------------------------------------
      LOOP:  cpu time      7.5515: real time      7.5702

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1828157E-06  (-0.8400846E-07)
 number of electron     770.9999883 magnetization       1.0000000
 augmentation part      164.1625045 magnetization       0.0624687

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.66197275
  Ewald energy   TEWEN  =     -3244.79570460
  -Hartree energ DENC   =    -66389.73855772
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.86454091
  PAW double counting   =     84693.39848946   -92127.88885699
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.80618807
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02746267 eV

  energy without entropy =    -1004.02746267  energy(sigma->0) =    -1004.02746267


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




--------------------------------------- Iteration      5(  22)  ---------------------------------------


    POTLOK:  cpu time      0.4465: real time      0.4476
    SETDIJ:  cpu time      1.7425: real time      1.7466
    TRIAL :  cpu time      1.8334: real time      1.8380
    CORREC:  cpu time      3.0850: real time      3.0926
    EDDIAG:  cpu time      0.4990: real time      0.5002
    CHARGE:  cpu time      0.1538: real time      0.1541
    --------------------------------------------
      LOOP:  cpu time      7.7612: real time      7.7803

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1637090E-07  (-0.7051313E-07)
 number of electron     770.9999883 magnetization       1.0000000
 augmentation part      164.1624869 magnetization       0.0624688

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.66197275
  Ewald energy   TEWEN  =     -3244.79570460
  -Hartree energ DENC   =    -66389.73667776
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.86437943
  PAW double counting   =     84693.41023664   -92127.90214181
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.80636890
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02746265 eV

  energy without entropy =    -1004.02746265  energy(sigma->0) =    -1004.02746265


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


  average scaling for gradient   0.5395


 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 -87.0409       2 -54.9265       3 -51.8297       4 -55.1622       5 -55.1259
       6 -51.3914       7 -50.6335       8 -52.0667       9 -50.4075      10-103.8736
      11-105.1480      12-103.9699      13-104.8394      14-105.3996      15-103.9485
      16-105.2490      17-106.2828      18-105.7836      19-105.6335      20-105.4923
      21-105.5397      22-104.8338      23-105.5397      24 -85.5120      25 -85.5374
      26 -86.3084      27 -85.4502      28 -85.3848      29 -85.6744      30 -85.2729
      31 -83.8416      32 -87.2056      33 -85.5791      34 -84.4001      35 -85.3352
      36 -85.5789      37 -86.3181      38-126.0712      39-124.4127      40-125.7718
      41-126.6655      42-127.7370      43-125.5981      44-125.4923      45-125.0379
      46-122.4705      47-123.3864      48-127.2983      49-125.3438      50-125.7196
      51-125.5986      52-125.3765      53-124.8782      54-124.2677      55-123.0657
      56-123.3272      57-123.0002      58-125.4829      59-126.4925      60-127.0772
      61-125.4999      62-125.4186      63-125.3692      64-124.2962      65-125.4314
      66-124.9491      67-125.1622      68-125.5153      69-122.5636      70-125.5092
      71-127.5916      72-122.7941      73-126.2713      74-123.6667      75-123.5720
      76-125.3018      77-127.6296      78-126.8484      79-126.7916      80-122.8893
      81-126.9844      82-124.3158      83-122.5851      84-125.9851      85-123.6305
      86-125.5498      87-125.8473      88-125.4244      89-125.5835      90-124.0588
      91-125.5524      92-123.7311      93-123.5410      94-126.8510      95-127.0213
      96-125.4816      97-125.3712      98-124.0445      99-124.9105     100-126.0751
     101-125.3171     102-126.8268     103-126.8501     104-127.1349     105-122.4039
     106-123.8979     107-125.6743     108-124.6663     109-123.2987
 
 
 
 E-fermi :   0.4705     XC(G=0):  -6.6531     alpha+bet : -6.1416

 Fermi energy:         0.4704634061

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.1199      1.00000
      2    -141.0806      1.00000
      3    -140.8835      1.00000
      4    -138.0005      1.00000
      5    -137.7531      1.00000
      6    -137.3251      1.00000
      7    -136.5601      1.00000
      8    -136.3348      1.00000
      9    -114.4371      1.00000
     10    -107.1096      1.00000
     11    -106.6070      1.00000
     12    -106.4562      1.00000
     13    -106.3636      1.00000
     14    -106.3606      1.00000
     15    -106.3167      1.00000
     16    -106.2233      1.00000
     17    -106.0709      1.00000
     18    -105.9698      1.00000
     19    -105.6628      1.00000
     20    -105.6550      1.00000
     21    -104.7959      1.00000
     22    -104.7726      1.00000
     23    -104.6965      1.00000
     24     -95.3635      1.00000
     25     -95.3375      1.00000
     26     -95.3205      1.00000
     27     -95.3202      1.00000
     28     -95.3043      1.00000
     29     -95.2770      1.00000
     30     -95.1316      1.00000
     31     -95.0982      1.00000
     32     -95.0824      1.00000
     33     -92.2932      1.00000
     34     -92.1830      1.00000
     35     -92.1703      1.00000
     36     -92.0481      1.00000
     37     -91.9331      1.00000
     38     -91.9190      1.00000
     39     -91.5730      1.00000
     40     -91.5324      1.00000
     41     -91.5131      1.00000
     42     -90.8028      1.00000
     43     -90.7739      1.00000
     44     -90.7454      1.00000
     45     -90.5631      1.00000
     46     -90.5499      1.00000
     47     -90.5395      1.00000
     48     -70.3929      1.00000
     49     -70.3552      1.00000
     50     -70.2541      1.00000
     51     -66.8748      1.00000
     52     -66.8315      1.00000
     53     -66.8068      1.00000
     54     -66.3611      1.00000
     55     -66.3435      1.00000
     56     -66.3026      1.00000
     57     -66.2181      1.00000
     58     -66.1889      1.00000
     59     -66.1478      1.00000
     60     -66.1251      1.00000
     61     -66.1178      1.00000
     62     -66.1077      1.00000
     63     -66.1052      1.00000
     64     -66.0911      1.00000
     65     -66.0482      1.00000
     66     -66.0453      1.00000
     67     -66.0386      1.00000
     68     -65.9970      1.00000
     69     -65.9749      1.00000
     70     -65.9649      1.00000
     71     -65.9161      1.00000
     72     -65.8492      1.00000
     73     -65.7988      1.00000
     74     -65.7504      1.00000
     75     -65.7337      1.00000
     76     -65.7136      1.00000
     77     -65.6457      1.00000
     78     -65.4240      1.00000
     79     -65.4135      1.00000
     80     -65.3917      1.00000
     81     -65.3915      1.00000
     82     -65.3675      1.00000
     83     -65.3360      1.00000
     84     -64.5721      1.00000
     85     -64.5487      1.00000
     86     -64.5276      1.00000
     87     -64.4971      1.00000
     88     -64.4692      1.00000
     89     -64.4586      1.00000
     90     -64.4539      1.00000
     91     -64.4329      1.00000
     92     -64.3827      1.00000
     93     -26.5395      1.00000
     94     -25.9165      1.00000
     95     -25.7573      1.00000
     96     -25.2477      1.00000
     97     -25.1561      1.00000
     98     -25.0547      1.00000
     99     -24.9820      1.00000
    100     -24.8590      1.00000
    101     -24.8054      1.00000
    102     -24.7395      1.00000
    103     -24.6101      1.00000
    104     -24.4614      1.00000
    105     -24.3781      1.00000
    106     -24.2074      1.00000
    107     -23.8303      1.00000
    108     -23.8045      1.00000
    109     -23.7073      1.00000
    110     -23.3973      1.00000
    111     -23.2471      1.00000
    112     -23.2054      1.00000
    113     -23.1897      1.00000
    114     -23.1383      1.00000
    115     -23.0537      1.00000
    116     -23.0309      1.00000
    117     -23.0118      1.00000
    118     -22.9797      1.00000
    119     -22.8589      1.00000
    120     -22.8430      1.00000
    121     -22.7543      1.00000
    122     -22.6773      1.00000
    123     -22.5127      1.00000
    124     -22.3860      1.00000
    125     -22.3313      1.00000
    126     -22.3170      1.00000
    127     -22.2506      1.00000
    128     -22.2244      1.00000
    129     -22.1775      1.00000
    130     -22.1540      1.00000
    131     -22.1436      1.00000
    132     -22.1126      1.00000
    133     -22.0859      1.00000
    134     -22.0471      1.00000
    135     -22.0086      1.00000
    136     -21.9613      1.00000
    137     -21.9468      1.00000
    138     -21.8985      1.00000
    139     -21.7750      1.00000
    140     -21.7413      1.00000
    141     -21.4426      1.00000
    142     -21.3041      1.00000
    143     -21.1652      1.00000
    144     -21.1168      1.00000
    145     -20.8780      1.00000
    146     -20.8240      1.00000
    147     -20.7829      1.00000
    148     -20.6930      1.00000
    149     -20.6749      1.00000
    150     -20.3819      1.00000
    151     -20.1013      1.00000
    152     -20.0457      1.00000
    153     -19.9640      1.00000
    154     -19.9097      1.00000
    155     -19.8016      1.00000
    156     -19.6942      1.00000
    157     -19.5527      1.00000
    158     -19.3331      1.00000
    159     -19.2974      1.00000
    160     -19.0035      1.00000
    161     -18.9914      1.00000
    162     -18.8466      1.00000
    163     -18.7528      1.00000
    164     -18.5344      1.00000
    165     -15.0605      1.00000
    166     -14.3848      1.00000
    167     -14.0316      1.00000
    168     -13.8307      1.00000
    169     -13.3729      1.00000
    170     -12.8363      1.00000
    171     -12.8002      1.00000
    172     -12.6528      1.00000
    173     -12.4961      1.00000
    174     -12.4148      1.00000
    175     -12.1333      1.00000
    176     -11.9509      1.00000
    177     -11.5722      1.00000
    178     -11.4950      1.00000
    179     -11.3895      1.00000
    180     -11.3186      1.00000
    181     -10.9302      1.00000
    182     -10.8337      1.00000
    183     -10.6980      1.00000
    184     -10.6330      1.00000
    185     -10.5342      1.00000
    186     -10.4459      1.00000
    187     -10.4376      1.00000
    188     -10.3046      1.00000
    189     -10.1709      1.00000
    190     -10.1215      1.00000
    191     -10.0041      1.00000
    192      -9.9011      1.00000
    193      -9.8087      1.00000
    194      -9.7510      1.00000
    195      -9.6363      1.00000
    196      -9.5744      1.00000
    197      -9.4336      1.00000
    198      -9.3325      1.00000
    199      -9.2938      1.00000
    200      -9.1758      1.00000
    201      -9.1181      1.00000
    202      -9.0565      1.00000
    203      -8.9987      1.00000
    204      -8.9502      1.00000
    205      -8.9132      1.00000
    206      -8.8816      1.00000
    207      -8.8295      1.00000
    208      -8.8027      1.00000
    209      -8.7662      1.00000
    210      -8.6585      1.00000
    211      -8.6107      1.00000
    212      -8.5857      1.00000
    213      -8.5066      1.00000
    214      -8.4827      1.00000
    215      -8.4604      1.00000
    216      -8.2589      1.00000
    217      -8.2074      1.00000
    218      -8.0526      1.00000
    219      -7.9644      1.00000
    220      -7.9483      1.00000
    221      -7.8743      1.00000
    222      -7.8425      1.00000
    223      -7.7504      1.00000
    224      -7.7032      1.00000
    225      -7.6329      1.00000
    226      -7.5970      1.00000
    227      -7.5654      1.00000
    228      -7.5334      1.00000
    229      -7.4970      1.00000
    230      -7.4486      1.00000
    231      -7.3970      1.00000
    232      -7.3750      1.00000
    233      -7.3449      1.00000
    234      -7.2795      1.00000
    235      -7.1284      1.00000
    236      -7.0131      1.00000
    237      -6.9080      1.00000
    238      -6.8706      1.00000
    239      -6.8390      1.00000
    240      -6.7686      1.00000
    241      -6.7397      1.00000
    242      -6.7065      1.00000
    243      -6.6910      1.00000
    244      -6.6202      1.00000
    245      -6.6076      1.00000
    246      -6.5444      1.00000
    247      -6.5185      1.00000
    248      -6.4608      1.00000
    249      -6.4108      1.00000
    250      -6.3835      1.00000
    251      -6.3651      1.00000
    252      -6.3246      1.00000
    253      -6.2929      1.00000
    254      -6.2726      1.00000
    255      -6.2190      1.00000
    256      -6.2014      1.00000
    257      -6.1871      1.00000
    258      -6.1288      1.00000
    259      -6.1014      1.00000
    260      -6.0848      1.00000
    261      -6.0560      1.00000
    262      -6.0353      1.00000
    263      -6.0180      1.00000
    264      -5.9918      1.00000
    265      -5.9307      1.00000
    266      -5.9262      1.00000
    267      -5.8982      1.00000
    268      -5.8707      1.00000
    269      -5.8620      1.00000
    270      -5.8419      1.00000
    271      -5.8009      1.00000
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    520       9.7943      0.00000
 Fermi energy:         0.4704634061

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.1193      1.00000
      2    -141.0806      1.00000
      3    -140.8836      1.00000
      4    -138.0005      1.00000
      5    -137.7531      1.00000
      6    -137.3251      1.00000
      7    -136.5601      1.00000
      8    -136.3348      1.00000
      9    -114.3434      1.00000
     10    -107.1095      1.00000
     11    -106.6070      1.00000
     12    -106.4562      1.00000
     13    -106.3636      1.00000
     14    -106.3607      1.00000
     15    -106.3167      1.00000
     16    -106.2233      1.00000
     17    -106.0709      1.00000
     18    -105.9697      1.00000
     19    -105.6628      1.00000
     20    -105.6550      1.00000
     21    -104.7959      1.00000
     22    -104.7726      1.00000
     23    -104.6965      1.00000
     24     -95.3633      1.00000
     25     -95.3370      1.00000
     26     -95.3205      1.00000
     27     -95.3199      1.00000
     28     -95.3043      1.00000
     29     -95.2770      1.00000
     30     -95.1317      1.00000
     31     -95.0983      1.00000
     32     -95.0825      1.00000
     33     -92.2932      1.00000
     34     -92.1830      1.00000
     35     -92.1703      1.00000
     36     -92.0481      1.00000
     37     -91.9331      1.00000
     38     -91.9190      1.00000
     39     -91.5729      1.00000
     40     -91.5325      1.00000
     41     -91.5130      1.00000
     42     -90.8028      1.00000
     43     -90.7739      1.00000
     44     -90.7454      1.00000
     45     -90.5630      1.00000
     46     -90.5499      1.00000
     47     -90.5395      1.00000
     48     -70.2704      1.00000
     49     -70.2445      1.00000
     50     -70.1760      1.00000
     51     -66.8749      1.00000
     52     -66.8315      1.00000
     53     -66.8063      1.00000
     54     -66.3611      1.00000
     55     -66.3435      1.00000
     56     -66.3026      1.00000
     57     -66.2181      1.00000
     58     -66.1890      1.00000
     59     -66.1478      1.00000
     60     -66.1252      1.00000
     61     -66.1178      1.00000
     62     -66.1077      1.00000
     63     -66.1053      1.00000
     64     -66.0911      1.00000
     65     -66.0482      1.00000
     66     -66.0453      1.00000
     67     -66.0387      1.00000
     68     -65.9970      1.00000
     69     -65.9749      1.00000
     70     -65.9649      1.00000
     71     -65.9161      1.00000
     72     -65.8492      1.00000
     73     -65.7988      1.00000
     74     -65.7504      1.00000
     75     -65.7337      1.00000
     76     -65.7136      1.00000
     77     -65.6457      1.00000
     78     -65.4241      1.00000
     79     -65.4135      1.00000
     80     -65.3917      1.00000
     81     -65.3911      1.00000
     82     -65.3675      1.00000
     83     -65.3362      1.00000
     84     -64.5721      1.00000
     85     -64.5487      1.00000
     86     -64.5276      1.00000
     87     -64.4971      1.00000
     88     -64.4692      1.00000
     89     -64.4586      1.00000
     90     -64.4539      1.00000
     91     -64.4329      1.00000
     92     -64.3825      1.00000
     93     -26.5277      1.00000
     94     -25.9165      1.00000
     95     -25.7559      1.00000
     96     -25.2348      1.00000
     97     -25.1504      1.00000
     98     -25.0522      1.00000
     99     -24.9706      1.00000
    100     -24.8588      1.00000
    101     -24.8008      1.00000
    102     -24.7391      1.00000
    103     -24.6083      1.00000
    104     -24.4429      1.00000
    105     -24.3733      1.00000
    106     -24.2073      1.00000
    107     -23.8249      1.00000
    108     -23.7930      1.00000
    109     -23.6990      1.00000
    110     -23.3862      1.00000
    111     -23.2465      1.00000
    112     -23.1980      1.00000
    113     -23.1877      1.00000
    114     -23.1251      1.00000
    115     -23.0481      1.00000
    116     -23.0307      1.00000
    117     -23.0046      1.00000
    118     -22.9791      1.00000
    119     -22.8556      1.00000
    120     -22.8382      1.00000
    121     -22.7538      1.00000
    122     -22.6752      1.00000
    123     -22.4987      1.00000
    124     -22.3794      1.00000
    125     -22.3279      1.00000
    126     -22.3123      1.00000
    127     -22.2464      1.00000
    128     -22.2193      1.00000
    129     -22.1741      1.00000
    130     -22.1523      1.00000
    131     -22.1418      1.00000
    132     -22.1097      1.00000
    133     -22.0838      1.00000
    134     -22.0470      1.00000
    135     -22.0073      1.00000
    136     -21.9611      1.00000
    137     -21.9455      1.00000
    138     -21.8985      1.00000
    139     -21.7750      1.00000
    140     -21.7411      1.00000
    141     -21.4423      1.00000
    142     -21.3039      1.00000
    143     -21.1492      1.00000
    144     -21.0716      1.00000
    145     -20.8780      1.00000
    146     -20.8239      1.00000
    147     -20.7829      1.00000
    148     -20.6929      1.00000
    149     -20.6746      1.00000
    150     -20.3819      1.00000
    151     -20.0708      1.00000
    152     -20.0294      1.00000
    153     -19.9640      1.00000
    154     -19.9096      1.00000
    155     -19.8016      1.00000
    156     -19.6927      1.00000
    157     -19.5527      1.00000
    158     -19.3259      1.00000
    159     -19.2974      1.00000
    160     -19.0026      1.00000
    161     -18.9908      1.00000
    162     -18.8463      1.00000
    163     -18.7520      1.00000
    164     -18.5344      1.00000
    165     -15.0543      1.00000
    166     -14.3848      1.00000
    167     -14.0274      1.00000
    168     -13.8263      1.00000
    169     -13.3675      1.00000
    170     -12.8346      1.00000
    171     -12.7942      1.00000
    172     -12.6486      1.00000
    173     -12.4930      1.00000
    174     -12.4120      1.00000
    175     -12.1314      1.00000
    176     -11.9446      1.00000
    177     -11.5686      1.00000
    178     -11.4925      1.00000
    179     -11.3840      1.00000
    180     -11.3158      1.00000
    181     -10.9274      1.00000
    182     -10.8326      1.00000
    183     -10.6963      1.00000
    184     -10.6283      1.00000
    185     -10.5305      1.00000
    186     -10.4449      1.00000
    187     -10.4347      1.00000
    188     -10.2985      1.00000
    189     -10.1671      1.00000
    190     -10.1207      1.00000
    191     -10.0024      1.00000
    192      -9.8986      1.00000
    193      -9.8073      1.00000
    194      -9.7482      1.00000
    195      -9.6341      1.00000
    196      -9.5724      1.00000
    197      -9.4306      1.00000
    198      -9.3314      1.00000
    199      -9.2918      1.00000
    200      -9.1726      1.00000
    201      -9.1141      1.00000
    202      -9.0530      1.00000
    203      -8.9973      1.00000
    204      -8.9491      1.00000
    205      -8.9108      1.00000
    206      -8.8761      1.00000
    207      -8.8257      1.00000
    208      -8.7922      1.00000
    209      -8.7635      1.00000
    210      -8.6526      1.00000
    211      -8.6082      1.00000
    212      -8.5838      1.00000
    213      -8.5026      1.00000
    214      -8.4783      1.00000
    215      -8.4557      1.00000
    216      -8.2463      1.00000
    217      -8.1872      1.00000
    218      -8.0398      1.00000
    219      -7.9622      1.00000
    220      -7.9467      1.00000
    221      -7.8731      1.00000
    222      -7.8405      1.00000
    223      -7.7479      1.00000
    224      -7.7004      1.00000
    225      -7.6262      1.00000
    226      -7.5883      1.00000
    227      -7.5590      1.00000
    228      -7.5270      1.00000
    229      -7.4908      1.00000
    230      -7.4462      1.00000
    231      -7.3941      1.00000
    232      -7.3739      1.00000
    233      -7.3432      1.00000
    234      -7.2699      1.00000
    235      -7.1217      1.00000
    236      -7.0056      1.00000
    237      -6.9076      1.00000
    238      -6.8645      1.00000
    239      -6.8314      1.00000
    240      -6.7610      1.00000
    241      -6.7348      1.00000
    242      -6.6951      1.00000
    243      -6.6746      1.00000
    244      -6.6144      1.00000
    245      -6.5975      1.00000
    246      -6.5353      1.00000
    247      -6.5117      1.00000
    248      -6.4538      1.00000
    249      -6.4030      1.00000
    250      -6.3752      1.00000
    251      -6.3561      1.00000
    252      -6.3098      1.00000
    253      -6.2750      1.00000
    254      -6.2442      1.00000
    255      -6.2132      1.00000
    256      -6.1886      1.00000
    257      -6.1797      1.00000
    258      -6.1243      1.00000
    259      -6.0934      1.00000
    260      -6.0814      1.00000
    261      -6.0468      1.00000
    262      -6.0263      1.00000
    263      -6.0167      1.00000
    264      -5.9876      1.00000
    265      -5.9265      1.00000
    266      -5.9209      1.00000
    267      -5.8817      1.00000
    268      -5.8642      1.00000
    269      -5.8506      1.00000
    270      -5.8390      1.00000
    271      -5.7959      1.00000
    272      -5.7774      1.00000
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    275      -5.6815      1.00000
    276      -5.6368      1.00000
    277      -5.6035      1.00000
    278      -5.5923      1.00000
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    280      -5.5632      1.00000
    281      -5.5358      1.00000
    282      -5.5113      1.00000
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    286      -5.3884      1.00000
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    289      -5.3407      1.00000
    290      -5.3196      1.00000
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    300      -4.9897      1.00000
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    338      -3.7936      1.00000
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    340      -3.7142      1.00000
    341      -3.6952      1.00000
    342      -3.6618      1.00000
    343      -3.6277      1.00000
    344      -3.6079      1.00000
    345      -3.5372      1.00000
    346      -3.4936      1.00000
    347      -3.4467      1.00000
    348      -3.4084      1.00000
    349      -3.3339      1.00000
    350      -3.2171      1.00000
    351      -3.1840      1.00000
    352      -3.1581      1.00000
    353      -3.1420      1.00000
    354      -3.0963      1.00000
    355      -3.0705      1.00000
    356      -3.0593      1.00000
    357      -3.0015      1.00000
    358      -2.9380      1.00000
    359      -2.8811      1.00000
    360      -2.8727      1.00000
    361      -2.7956      1.00000
    362      -2.7542      1.00000
    363      -2.7017      1.00000
    364      -2.5960      1.00000
    365      -2.5646      1.00000
    366      -2.5429      1.00000
    367      -2.4869      1.00000
    368      -2.4707      1.00000
    369      -2.4256      1.00000
    370      -2.3999      1.00000
    371      -2.2298      1.00000
    372      -2.2067      1.00000
    373      -2.1586      1.00000
    374      -2.0214      1.00000
    375      -1.8810      1.00000
    376      -1.8037      1.00000
    377      -1.6834      1.00000
    378      -1.5145      1.00000
    379      -1.4189      1.00000
    380      -1.1513      1.00000
    381      -0.8101      1.00000
    382      -0.7863      1.00000
    383      -0.7574      1.00000
    384      -0.5717      1.00000
    385      -0.3834      1.00000
    386       1.7846      0.00000
    387       3.3755      0.00000
    388       4.0739      0.00000
    389       4.2180      0.00000
    390       4.3246      0.00000
    391       4.5160      0.00000
    392       4.7041      0.00000
    393       4.7658      0.00000
    394       4.9584      0.00000
    395       5.0781      0.00000
    396       5.1844      0.00000
    397       5.2981      0.00000
    398       5.3131      0.00000
    399       5.3577      0.00000
    400       5.3959      0.00000
    401       5.4779      0.00000
    402       5.5455      0.00000
    403       5.5730      0.00000
    404       5.6619      0.00000
    405       5.6779      0.00000
    406       5.7088      0.00000
    407       5.7563      0.00000
    408       5.8601      0.00000
    409       5.9393      0.00000
    410       5.9536      0.00000
    411       6.0457      0.00000
    412       6.0664      0.00000
    413       6.1098      0.00000
    414       6.1219      0.00000
    415       6.1491      0.00000
    416       6.1960      0.00000
    417       6.2115      0.00000
    418       6.3065      0.00000
    419       6.3737      0.00000
    420       6.4106      0.00000
    421       6.4375      0.00000
    422       6.4880      0.00000
    423       6.5369      0.00000
    424       6.5630      0.00000
    425       6.5757      0.00000
    426       6.6607      0.00000
    427       6.7505      0.00000
    428       6.8235      0.00000
    429       6.8652      0.00000
    430       6.9034      0.00000
    431       6.9096      0.00000
    432       6.9632      0.00000
    433       6.9771      0.00000
    434       7.0222      0.00000
    435       7.0508      0.00000
    436       7.0926      0.00000
    437       7.1147      0.00000
    438       7.1343      0.00000
    439       7.1916      0.00000
    440       7.2411      0.00000
    441       7.2665      0.00000
    442       7.3006      0.00000
    443       7.3102      0.00000
    444       7.3666      0.00000
    445       7.4165      0.00000
    446       7.4259      0.00000
    447       7.4649      0.00000
    448       7.4785      0.00000
    449       7.4943      0.00000
    450       7.5468      0.00000
    451       7.5630      0.00000
    452       7.5950      0.00000
    453       7.6001      0.00000
    454       7.6438      0.00000
    455       7.6671      0.00000
    456       7.7039      0.00000
    457       7.7297      0.00000
    458       7.7609      0.00000
    459       7.7941      0.00000
    460       7.8084      0.00000
    461       7.8371      0.00000
    462       7.8528      0.00000
    463       7.8847      0.00000
    464       7.9253      0.00000
    465       7.9467      0.00000
    466       7.9846      0.00000
    467       8.0037      0.00000
    468       8.0658      0.00000
    469       8.0977      0.00000
    470       8.1045      0.00000
    471       8.1136      0.00000
    472       8.1530      0.00000
    473       8.1977      0.00000
    474       8.2071      0.00000
    475       8.2142      0.00000
    476       8.2450      0.00000
    477       8.2714      0.00000
    478       8.3245      0.00000
    479       8.3576      0.00000
    480       8.3933      0.00000
    481       8.4119      0.00000
    482       8.4440      0.00000
    483       8.4835      0.00000
    484       8.4963      0.00000
    485       8.5482      0.00000
    486       8.5574      0.00000
    487       8.6483      0.00000
    488       8.6761      0.00000
    489       8.6970      0.00000
    490       8.7138      0.00000
    491       8.7857      0.00000
    492       8.7972      0.00000
    493       8.8212      0.00000
    494       8.8572      0.00000
    495       8.8946      0.00000
    496       8.9071      0.00000
    497       8.9684      0.00000
    498       8.9940      0.00000
    499       9.0229      0.00000
    500       9.0532      0.00000
    501       9.0870      0.00000
    502       9.1352      0.00000
    503       9.1731      0.00000
    504       9.1840      0.00000
    505       9.2112      0.00000
    506       9.2301      0.00000
    507       9.2801      0.00000
    508       9.3485      0.00000
    509       9.3824      0.00000
    510       9.4165      0.00000
    511       9.4448      0.00000
    512       9.4923      0.00000
    513       9.5011      0.00000
    514       9.5720      0.00000
    515       9.5860      0.00000
    516       9.6332      0.00000
    517       9.6597      0.00000
    518       9.6905      0.00000
    519       9.7219      0.00000
    520       9.8024      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
-79.895  16.156 -16.354   0.033   0.025  -0.061   0.028   0.021
 16.156   3.725  -6.569  -0.000   0.004   0.001   0.001   0.006
-16.354  -6.569  15.449   0.001  -0.001  -0.004   0.003   0.004
  0.033  -0.000   0.001 -73.590   0.000  -0.028 -64.155   0.003
  0.025   0.004  -0.001   0.000 -73.526   0.001   0.003 -64.100
 -0.061   0.001  -0.004  -0.028   0.001 -73.566  -0.027  -0.003
  0.028   0.001   0.003 -64.155   0.003  -0.027 -55.984   0.004
  0.021   0.006   0.004   0.003 -64.100  -0.003   0.004 -55.936
 -0.053  -0.001  -0.004  -0.027  -0.003 -64.132  -0.025  -0.005
 -0.002  -0.014   0.029   8.364  -0.017   0.006   4.831  -0.021
 -0.020  -0.019   0.050  -0.017   8.385   0.026  -0.021   4.846
 -0.004   0.021  -0.038   0.006   0.026   8.361   0.014   0.033
 -0.035  -0.005  -0.016  -0.042   0.005   0.020  -0.039   0.002
  0.004   0.009   0.006   0.010   0.019   0.005   0.011   0.019
  0.032  -0.005   0.001  -0.014   0.016   0.027  -0.013   0.015
 -0.006  -0.014  -0.012   0.005  -0.038   0.005   0.002  -0.036
  0.015   0.002   0.011  -0.023  -0.003  -0.043  -0.020  -0.001
 -0.002  -0.003   0.078   0.021  -0.011   0.002   0.017  -0.008
  0.023  -0.002  -0.059   0.002  -0.007  -0.011   0.003  -0.005
 -0.032   0.003   0.010   0.007  -0.008  -0.015   0.006  -0.004
 -0.038   0.002   0.096  -0.011   0.017   0.015  -0.008   0.014
  0.003   0.002  -0.041   0.021   0.007   0.022   0.016   0.005
  0.026   0.030  -0.020   0.007   0.012  -0.023   0.011   0.012
 -0.040  -0.022   0.014  -0.016  -0.008   0.012  -0.018  -0.010
  0.026   0.002   0.004   0.002  -0.007  -0.002   0.004  -0.010
  0.065   0.037  -0.021   0.012   0.009  -0.033   0.012   0.013
 -0.013  -0.015   0.009  -0.011  -0.009   0.005  -0.009  -0.009
  0.007   0.001  -0.021   0.004  -0.002  -0.009   0.002  -0.002
 -0.006   0.000   0.020  -0.008  -0.007   0.003  -0.005  -0.004
  0.000  -0.000  -0.003   0.003   0.008   0.004   0.003   0.005
 -0.004  -0.000   0.014  -0.004   0.003   0.007  -0.003   0.004
 -0.001   0.000   0.004   0.004  -0.011  -0.000   0.003  -0.007
  0.004   0.000  -0.012  -0.008   0.003  -0.009  -0.006   0.002
  0.000   0.000  -0.001   0.012  -0.000   0.005   0.008  -0.000
 -0.006  -0.009  -0.003  -0.002   0.016   0.009  -0.004   0.013
 -0.000   0.007   0.007   0.002   0.002   0.016   0.007   0.006
  0.002  -0.000  -0.003  -0.014  -0.009  -0.014  -0.012  -0.012
  0.001   0.006   0.003   0.000  -0.026   0.001   0.003  -0.022
 -0.003   0.000   0.004  -0.014   0.013  -0.002  -0.013   0.017
 -0.001  -0.005  -0.002   0.023   0.000   0.005   0.022  -0.002
  0.000  -0.000  -0.001  -0.031   0.001  -0.013  -0.031   0.001
 pseudopotential strength for first ion, spin component:           2
-79.866  16.125 -16.362   0.046   0.042  -0.085   0.042   0.038
 16.125   3.744  -6.510  -0.007  -0.004   0.013  -0.006  -0.004
-16.362  -6.510  15.811   0.030   0.037  -0.051   0.017   0.022
  0.046  -0.007   0.030 -73.503  -0.002  -0.012 -64.088   0.004
  0.042  -0.004   0.037  -0.002 -73.463   0.004   0.004 -64.050
 -0.085   0.013  -0.051  -0.012   0.004 -73.499  -0.017  -0.005
  0.042  -0.006   0.017 -64.088   0.004  -0.017 -55.929   0.007
  0.038  -0.004   0.022   0.004 -64.050  -0.005   0.007 -55.895
 -0.076   0.013  -0.029  -0.017  -0.005 -64.076  -0.020  -0.011
  0.032  -0.003  -0.027   8.409  -0.053   0.069   4.878  -0.059
  0.025  -0.006  -0.030  -0.053   8.395   0.089  -0.059   4.860
 -0.061   0.003   0.042   0.069   0.089   8.332   0.077   0.098
 -0.019  -0.035   0.044  -0.054  -0.009   0.040  -0.045  -0.008
  0.003   0.027  -0.031   0.016   0.028  -0.009   0.012   0.023
  0.022  -0.006   0.005  -0.015   0.012   0.029  -0.012   0.009
 -0.004  -0.045   0.052  -0.009  -0.055   0.028  -0.008  -0.046
  0.006   0.020  -0.024  -0.014   0.006  -0.052  -0.011   0.005
 -0.044   0.018   0.089   0.043   0.009  -0.030   0.039   0.006
  0.041  -0.014  -0.068  -0.013  -0.024   0.009  -0.012  -0.021
 -0.026   0.004   0.016   0.011  -0.010  -0.022   0.010  -0.011
 -0.070   0.023   0.113   0.009   0.048  -0.023   0.006   0.042
  0.028  -0.010  -0.049   0.013  -0.005   0.042   0.014  -0.003
  0.104   0.050  -0.034  -0.053  -0.011   0.035  -0.048  -0.011
 -0.082  -0.037   0.025   0.030   0.034  -0.011   0.027   0.031
  0.026   0.004  -0.002  -0.014   0.028   0.026  -0.013   0.025
  0.139   0.061  -0.042  -0.011  -0.060   0.041  -0.011  -0.055
 -0.059  -0.027   0.018  -0.023   0.006  -0.052  -0.021   0.006
  0.003   0.002   0.003   0.018   0.011  -0.034   0.013   0.008
  0.000  -0.002  -0.013  -0.027  -0.030   0.030  -0.019  -0.022
 -0.001   0.000   0.004   0.005   0.016   0.001   0.004   0.011
 -0.001  -0.001  -0.005  -0.015  -0.008   0.024  -0.010  -0.004
  0.001  -0.000  -0.007   0.001  -0.026   0.004   0.001  -0.018
  0.001   0.001   0.006  -0.003   0.016  -0.027  -0.002   0.011
  0.000   0.000   0.000   0.018   0.000   0.009   0.013   0.000
 -0.009   0.003   0.001  -0.036  -0.034   0.067  -0.039  -0.032
  0.004  -0.010  -0.003   0.046   0.064  -0.069   0.052   0.067
  0.001   0.003   0.001  -0.018  -0.019   0.008  -0.017  -0.025
  0.004  -0.004  -0.000   0.027   0.014  -0.045   0.030   0.015
 -0.002  -0.005  -0.001   0.008   0.031  -0.027   0.005   0.041
 -0.003   0.004   0.001  -0.015  -0.032   0.043  -0.008  -0.034
 -0.000   0.000  -0.000  -0.017  -0.001  -0.006  -0.025  -0.001
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.002   0.005   0.001   0.001  -0.002  -0.001  -0.001   0.002  -0.000  -0.001   0.001   0.001  -0.001   0.000   0.001
  0.002   1.198  -0.000   0.018   0.094   0.023  -0.020  -0.102  -0.024   0.002   0.004  -0.001   0.203  -0.152   0.011   0.248
  0.005  -0.000   0.000  -0.002  -0.002   0.003   0.002   0.002  -0.003  -0.000  -0.000   0.000  -0.001   0.000  -0.000  -0.001
  0.001   0.018  -0.002   2.397   0.336  -0.458  -0.438  -0.360   0.491   0.014   0.009  -0.013  -0.057   0.051  -0.033  -0.007
  0.001   0.094  -0.002   0.336   2.555  -0.534  -0.361  -0.607   0.572   0.009   0.018  -0.015   0.005   0.029   0.042  -0.040
 -0.002   0.023   0.003  -0.458  -0.534   2.863   0.491   0.572  -0.938  -0.013  -0.015   0.026   0.081  -0.009   0.053   0.078
 -0.001  -0.020   0.002  -0.438  -0.361   0.491   0.487   0.386  -0.526  -0.013  -0.010   0.014   0.062  -0.056   0.036   0.008
 -0.001  -0.102   0.002  -0.360  -0.607   0.572   0.386   0.666  -0.612  -0.010  -0.018   0.016  -0.005  -0.032  -0.045   0.044
  0.002  -0.024  -0.003   0.491   0.572  -0.938  -0.526  -0.612   1.022   0.014   0.016  -0.027  -0.089   0.010  -0.057  -0.085
 -0.000   0.002  -0.000   0.014   0.009  -0.013  -0.013  -0.010   0.014   0.000   0.000  -0.000  -0.002   0.001  -0.001  -0.001
 -0.001   0.004  -0.000   0.009   0.018  -0.015  -0.010  -0.018   0.016   0.000   0.000  -0.000  -0.000   0.001   0.000  -0.001
  0.001  -0.001   0.000  -0.013  -0.015   0.026   0.014   0.016  -0.027  -0.000  -0.000   0.001   0.003  -0.001   0.001   0.002
  0.001   0.203  -0.001  -0.057   0.005   0.081   0.062  -0.005  -0.089  -0.002  -0.000   0.003   1.947   0.032  -0.001  -0.054
 -0.001  -0.152   0.000   0.051   0.029  -0.009  -0.056  -0.032   0.010   0.001   0.001  -0.001   0.032   1.978   0.002   0.037
  0.000   0.011  -0.000  -0.033   0.042   0.053   0.036  -0.045  -0.057  -0.001   0.000   0.001  -0.001   0.002   2.001  -0.004
  0.001   0.248  -0.001  -0.007  -0.040   0.078   0.008   0.044  -0.085  -0.001  -0.001   0.002  -0.054   0.037  -0.004   1.936
 -0.000  -0.104   0.000   0.009   0.007  -0.053  -0.010  -0.007   0.057   0.001   0.000  -0.001   0.025  -0.014  -0.001   0.034
  0.001  -0.028  -0.000   0.033   0.027  -0.048  -0.036  -0.029   0.052   0.001   0.001  -0.001  -0.004  -0.003  -0.003   0.006
 -0.001   0.023   0.000  -0.024  -0.026   0.028   0.026   0.028  -0.030  -0.001  -0.001   0.001  -0.003  -0.010  -0.001  -0.004
  0.000  -0.009  -0.000   0.009  -0.005  -0.015  -0.009   0.006   0.016   0.000  -0.000  -0.000  -0.003  -0.001  -0.016   0.002
  0.001  -0.038  -0.000   0.028   0.043  -0.055  -0.030  -0.047   0.060   0.001   0.001  -0.001   0.006  -0.004   0.002  -0.006
 -0.000   0.015   0.000  -0.010  -0.015   0.032   0.011   0.017  -0.035  -0.000  -0.000   0.001  -0.003   0.003   0.001  -0.003
  0.000  -0.004  -0.000   0.005   0.004  -0.007  -0.005  -0.004   0.007   0.000   0.000  -0.000   0.002  -0.000  -0.000   0.001
 -0.000   0.003   0.000  -0.004  -0.004   0.004   0.004   0.004  -0.004  -0.000  -0.000   0.000  -0.000   0.002  -0.000  -0.001
  0.000  -0.001  -0.000   0.001  -0.001  -0.002  -0.001   0.001   0.002   0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.000
  0.000  -0.005  -0.000   0.004   0.006  -0.008  -0.004  -0.007   0.009   0.000   0.000  -0.000   0.001  -0.001   0.000   0.002
 -0.000   0.002   0.000  -0.001  -0.002   0.005   0.001   0.002  -0.005  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.001
 -0.001   0.007   0.000  -0.018  -0.015   0.031   0.016   0.015  -0.027  -0.000  -0.000   0.001  -0.004   0.002   0.003  -0.003
  0.001  -0.011  -0.000   0.026   0.028  -0.034  -0.022  -0.025   0.032   0.001   0.001  -0.001   0.004  -0.003   0.000   0.003
 -0.000   0.002   0.000  -0.001  -0.011   0.001   0.001   0.008  -0.002  -0.000  -0.000   0.000  -0.001   0.002  -0.000   0.001
  0.001  -0.007  -0.000   0.017   0.017  -0.027  -0.015  -0.016   0.024   0.000   0.000  -0.001   0.001  -0.002   0.002   0.003
  0.000  -0.003  -0.000   0.001   0.019  -0.003  -0.002  -0.013   0.003   0.000   0.000  -0.000   0.002   0.001   0.001   0.001
 -0.001   0.005   0.000  -0.004  -0.016   0.025   0.007   0.014  -0.021  -0.000  -0.000   0.001  -0.003  -0.000  -0.000  -0.002
 -0.000  -0.000   0.000  -0.009  -0.001  -0.004   0.005   0.001   0.002  -0.000  -0.000  -0.000  -0.000  -0.002   0.000  -0.001
 -0.000   0.000   0.000  -0.002  -0.001   0.003   0.001   0.001  -0.002  -0.000  -0.000   0.000  -0.001   0.000   0.000  -0.000
  0.000  -0.001  -0.000   0.003   0.003  -0.003  -0.001  -0.001   0.002   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000   0.000   0.000  -0.002  -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   0.002   0.002  -0.003  -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   0.003   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  -0.002   0.003   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  -0.002  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000
 total augmentation occupancy for first ion, spin component:           2
 -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   0.494  -0.001   0.271   0.368  -0.403  -0.296  -0.401   0.440   0.008   0.011  -0.012  -0.128   0.082  -0.010  -0.142
 -0.000  -0.001   0.000  -0.000  -0.001   0.001   0.001   0.001  -0.001  -0.000  -0.000   0.000   0.001  -0.001   0.000   0.001
  0.001   0.271  -0.000   0.145   0.168  -0.190  -0.156  -0.185   0.210   0.005   0.005  -0.006  -0.097   0.077  -0.025  -0.045
  0.001   0.368  -0.001   0.168   0.248  -0.253  -0.185  -0.269   0.278   0.005   0.008  -0.008  -0.056   0.069   0.048  -0.111
 -0.001  -0.403   0.001  -0.190  -0.253   0.305   0.210   0.278  -0.335  -0.006  -0.008   0.009   0.104  -0.041   0.036   0.126
 -0.001  -0.296   0.001  -0.156  -0.185   0.210   0.167   0.203  -0.232  -0.005  -0.006   0.007   0.106  -0.084   0.027   0.049
 -0.001  -0.401   0.001  -0.185  -0.269   0.278   0.203   0.293  -0.307  -0.006  -0.008   0.009   0.061  -0.075  -0.053   0.121
  0.001   0.440  -0.001   0.210   0.278  -0.335  -0.232  -0.307   0.366   0.007   0.009  -0.011  -0.113   0.045  -0.040  -0.137
  0.000   0.008  -0.000   0.005   0.005  -0.006  -0.005  -0.006   0.007   0.000   0.000  -0.000  -0.004   0.003  -0.001  -0.002
  0.000   0.011  -0.000   0.005   0.008  -0.008  -0.006  -0.008   0.009   0.000   0.000  -0.000  -0.002   0.003   0.002  -0.004
 -0.000  -0.012   0.000  -0.006  -0.008   0.009   0.007   0.009  -0.011  -0.000  -0.000   0.000   0.004  -0.001   0.001   0.005
 -0.000  -0.128   0.001  -0.097  -0.056   0.104   0.106   0.061  -0.113  -0.004  -0.002   0.004   0.024  -0.018  -0.002   0.034
  0.000   0.082  -0.001   0.077   0.069  -0.041  -0.084  -0.075   0.045   0.003   0.003  -0.001  -0.018   0.008  -0.002  -0.023
 -0.000  -0.010   0.000  -0.025   0.048   0.036   0.027  -0.053  -0.040  -0.001   0.002   0.001  -0.002  -0.002  -0.008   0.002
 -0.000  -0.142   0.001  -0.045  -0.111   0.126   0.049   0.121  -0.137  -0.002  -0.004   0.005   0.034  -0.023   0.002   0.032
  0.000   0.074  -0.001  -0.009   0.035  -0.092   0.010  -0.038   0.100  -0.000   0.001  -0.003  -0.017   0.014   0.000  -0.016
 -0.000   0.008  -0.000   0.004   0.005  -0.006  -0.004  -0.005   0.006   0.000   0.000  -0.000   0.002   0.000   0.003  -0.004
  0.000  -0.004   0.000  -0.002  -0.003   0.003   0.002   0.003  -0.003  -0.000  -0.000   0.000   0.000   0.003   0.001   0.002
  0.000   0.001  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.003   0.001   0.007  -0.002
 -0.000   0.008  -0.000   0.004   0.005  -0.006  -0.004  -0.005   0.006   0.000   0.000  -0.000  -0.004   0.002  -0.002   0.002
  0.000  -0.006   0.000  -0.002  -0.003   0.004   0.003   0.004  -0.004  -0.000  -0.000   0.000   0.003  -0.004  -0.001  -0.000
  0.000   0.001  -0.000   0.000   0.000  -0.000  -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   0.001   0.000  -0.000   0.001
  0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   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   0.001   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   0.001
 -0.001  -0.006   0.000  -0.002  -0.004   0.003   0.004   0.004  -0.006  -0.000  -0.000   0.000   0.008  -0.002   0.001   0.003
  0.002   0.007  -0.000   0.002   0.003  -0.005  -0.004  -0.006   0.007   0.000   0.000  -0.000  -0.007   0.007  -0.000  -0.006
 -0.000  -0.001  -0.000  -0.000   0.001   0.001   0.000   0.001  -0.000  -0.000  -0.000   0.000  -0.001  -0.005  -0.004   0.001
  0.001   0.006  -0.000   0.003   0.004  -0.004  -0.004  -0.005   0.006   0.000   0.000  -0.000  -0.003   0.004  -0.006  -0.006
  0.001   0.001   0.000   0.001  -0.001  -0.001  -0.000  -0.002   0.001   0.000   0.000  -0.000   0.001   0.001   0.006  -0.006
 -0.001  -0.004   0.000  -0.004  -0.002   0.002   0.002   0.004  -0.004  -0.000  -0.000   0.000   0.001   0.002   0.000   0.007
 -0.000  -0.001   0.000   0.002  -0.000   0.002   0.001   0.000  -0.000  -0.000  -0.000   0.000   0.004  -0.001   0.000  -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   0.001  -0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.001   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   0.000
  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  -0.001  -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   0.001  -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   0.001
 -0.000  -0.000   0.000   0.001  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.001  -0.000   0.000  -0.000


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


    FORLOC:  cpu time      0.0070: real time      0.0070
    FORNL :  cpu time      0.2757: real time      0.2764
    STRESS:  cpu time      2.8198: real time      2.8264
    FORCOR:  cpu time      0.4097: real time      0.4107
    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   999.66197   999.66197   999.66197
  Ewald    2342.00097   -21.17354 -5565.96862  -147.35662   532.76541 -1716.58220
  Hartree 25106.93613 23081.27460 18201.52160  -199.14603   502.96705 -1657.72116
  E(xc)   -4579.33315 -4579.32697 -4578.19401    -0.58615     0.35540    -0.30228
  Local  -42836.97403-38453.77328-28031.29001   347.87268 -1036.31200  3370.72095
  n-local   444.39969   431.21738   421.49510     9.10580    -5.42857     3.20525
  augment  3755.10975  3756.23184  3758.31465    -0.58335    -0.25068     0.86951
  Kinetic 14768.07251 14786.13796 14794.09234    -9.25670     5.94756    -0.27859
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.12616     0.24996    -0.36699     0.04963     0.04416    -0.08851
  in kB      -0.08827     0.17489    -0.25678     0.03473     0.03090    -0.06193
  external pressure =       -0.06 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2289.81
      direct lattice vectors                 reciprocal lattice vectors
    13.688254589  0.218981274  0.050503113     0.072398474  0.041053608  0.000025326
    -6.654198216 11.734808983 -0.096460332    -0.001353291  0.084454111  0.000600509
     0.051553294 -0.099630249 14.127925924    -0.000268043  0.000429868  0.070785808

  length of vectors
    13.690099235 13.490492962 14.128371273     0.083228231  0.084467087  0.070787620


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.303E+03 0.221E+03 0.372E+02   0.303E+03 -.222E+03 -.421E+02   -.412E+00 0.123E+01 0.479E+01
   -.184E+02 0.387E+03 0.308E+03   0.114E+02 -.387E+03 -.307E+03   0.696E+01 -.551E+00 -.150E+01
   -.646E+02 -.234E+03 -.188E+03   0.638E+02 0.246E+03 0.190E+03   0.786E+00 -.118E+02 -.205E+01
   -.313E+03 -.157E+03 0.249E+03   0.315E+03 0.161E+03 -.248E+03   -.157E+01 -.377E+01 -.122E+01
   0.175E+03 0.212E+03 -.180E+03   -.172E+03 -.213E+03 0.177E+03   -.336E+01 0.152E+01 0.365E+01
   0.920E+02 -.586E+03 -.313E+03   -.942E+02 0.590E+03 0.315E+03   0.223E+01 -.412E+01 -.176E+01
   -.252E+03 -.136E+03 0.210E+03   0.254E+03 0.138E+03 -.212E+03   -.213E+01 -.169E+01 0.160E+01
   0.578E+01 0.335E+03 0.279E+03   -.159E+02 -.327E+03 -.271E+03   0.100E+02 -.809E+01 -.872E+01
   0.490E+02 0.311E+03 0.194E+03   -.486E+02 -.309E+03 -.191E+03   -.352E+00 -.177E+01 -.210E+01
   -.139E+03 -.229E+03 0.148E+03   0.137E+03 0.223E+03 -.149E+03   0.202E+01 0.608E+01 0.155E+01
   0.308E+02 0.277E+03 0.143E+03   -.188E+02 -.280E+03 -.144E+03   -.120E+02 0.246E+01 0.120E+01
   -.198E+03 -.425E+02 -.254E+03   0.206E+03 0.356E+02 0.252E+03   -.811E+01 0.693E+01 0.170E+01
   -.253E+01 -.281E+03 -.155E+03   -.289E+01 0.277E+03 0.155E+03   0.544E+01 0.358E+01 -.419E+00
   0.227E+03 -.538E+02 0.269E+03   -.228E+03 0.556E+02 -.261E+03   0.803E+00 -.184E+01 -.839E+01
   -.234E+03 -.136E+03 0.175E+03   0.232E+03 0.136E+03 -.182E+03   0.124E+01 -.262E+00 0.653E+01
   0.274E+02 0.251E+03 0.241E+03   -.230E+02 -.256E+03 -.243E+03   -.437E+01 0.519E+01 0.175E+01
   -.318E+03 0.266E+03 -.236E+03   0.318E+03 -.269E+03 0.242E+03   -.559E+00 0.281E+01 -.586E+01
   -.274E+03 0.882E+02 -.237E+03   0.274E+03 -.923E+02 0.229E+03   0.444E+00 0.410E+01 0.811E+01
   0.357E+03 -.236E+03 0.370E+03   -.356E+03 0.240E+03 -.360E+03   -.845E+00 -.328E+01 -.104E+02
   0.347E+03 -.122E+03 0.138E+03   -.336E+03 0.119E+03 -.146E+03   -.108E+02 0.287E+01 0.805E+01
   -.149E+03 -.488E+03 -.259E+03   0.140E+03 0.490E+03 0.261E+03   0.877E+01 -.116E+01 -.195E+01
   0.457E+03 0.192E+03 -.219E+03   -.463E+03 -.186E+03 0.226E+03   0.575E+01 -.555E+01 -.650E+01
   0.795E+02 -.274E+03 -.308E+03   -.790E+02 0.271E+03 0.295E+03   -.550E+00 0.272E+01 0.123E+02
   0.158E+03 0.145E+03 -.107E+03   -.160E+03 -.144E+03 0.112E+03   0.165E+01 -.106E+01 -.562E+01
   0.954E+02 0.511E+02 -.936E+02   -.926E+02 -.554E+02 0.905E+02   -.284E+01 0.448E+01 0.320E+01
   -.529E+02 -.117E+03 -.840E+02   0.574E+02 0.119E+03 0.805E+02   -.471E+01 -.171E+01 0.358E+01
   0.149E+03 -.116E+03 0.156E+03   -.153E+03 0.119E+03 -.153E+03   0.387E+01 -.315E+01 -.310E+01
   0.845E+02 -.816E+02 0.971E+02   -.851E+02 0.817E+02 -.103E+03   0.590E+00 -.229E+00 0.652E+01
   -.169E+03 0.802E+02 -.131E+03   0.170E+03 -.795E+02 0.137E+03   -.632E+00 -.768E+00 -.634E+01
   -.741E+02 0.135E+03 -.107E+03   0.701E+02 -.134E+03 0.102E+03   0.424E+01 -.139E+01 0.563E+01
   -.660E+02 0.818E+02 -.118E+03   0.652E+02 -.823E+02 0.117E+03   0.906E+00 0.589E+00 0.130E+01
   0.531E+01 0.175E+03 0.111E+03   -.468E+01 -.176E+03 -.106E+03   -.693E+00 0.714E+00 -.533E+01
   -.141E+03 -.110E+03 0.130E+03   0.138E+03 0.115E+03 -.129E+03   0.286E+01 -.486E+01 -.162E+01
   -.126E+03 -.408E+02 0.818E+02   0.127E+03 0.384E+02 -.814E+02   -.106E+01 0.252E+01 -.295E+00
   0.142E+03 0.131E+02 -.103E+03   -.136E+03 -.183E+02 0.101E+03   -.596E+01 0.545E+01 0.184E+01
   0.506E+02 -.851E+02 0.906E+02   -.486E+02 0.849E+02 -.968E+02   -.210E+01 0.130E+00 0.649E+01
   0.806E+02 0.101E+03 -.607E+02   -.789E+02 -.959E+02 0.628E+02   -.166E+01 -.488E+01 -.219E+01
   -.145E+03 0.227E+03 -.145E+03   0.184E+03 -.226E+03 0.147E+03   -.392E+02 -.149E+01 -.205E+01
   0.799E+02 0.285E+02 -.372E+03   -.730E+02 -.381E+02 0.381E+03   -.692E+01 0.961E+01 -.894E+01
   0.740E+02 0.279E+02 -.349E+03   -.548E+02 -.165E+02 0.371E+03   -.193E+02 -.115E+02 -.221E+02
   -.397E+01 -.194E+03 0.409E+03   0.190E+02 0.198E+03 -.433E+03   -.151E+02 -.414E+01 0.243E+02
   0.121E+03 0.903E+02 0.357E+03   -.124E+03 -.744E+02 -.382E+03   0.350E+01 -.160E+02 0.246E+02
   0.389E+02 -.132E+03 -.298E+03   -.154E+02 0.144E+03 0.319E+03   -.235E+02 -.117E+02 -.214E+02
   -.970E+02 -.120E+03 0.275E+03   0.119E+03 0.102E+03 -.292E+03   -.220E+02 0.187E+02 0.167E+02
   0.804E+02 -.155E+03 -.181E+03   -.510E+02 0.173E+03 0.184E+03   -.295E+02 -.178E+02 -.330E+01
   0.266E+03 -.240E+03 0.185E+03   -.286E+03 0.258E+03 -.188E+03   0.204E+02 -.177E+02 0.309E+01
   0.195E+03 -.187E+03 0.128E+03   -.210E+03 0.208E+03 -.127E+03   0.147E+02 -.217E+02 -.106E+01
   -.205E+03 -.477E+02 -.283E+03   0.211E+03 0.350E+02 0.306E+03   -.567E+01 0.127E+02 -.225E+02
   -.656E+02 -.120E+03 0.303E+03   0.867E+02 0.106E+03 -.324E+03   -.212E+02 0.147E+02 0.216E+02
   -.651E+02 0.424E+02 -.367E+03   0.459E+02 -.248E+02 0.386E+03   0.192E+02 -.177E+02 -.192E+02
   -.610E+02 0.123E+02 0.342E+03   0.365E+02 -.221E+02 -.359E+03   0.246E+02 0.986E+01 0.175E+02
   0.128E+03 0.155E+03 -.381E+03   -.147E+03 -.143E+03 0.410E+03   0.193E+02 -.112E+02 -.294E+02
   -.900E+02 0.627E+02 0.147E+03   0.693E+02 -.675E+02 -.152E+03   0.207E+02 0.484E+01 0.463E+01
   0.952E+02 0.116E+03 -.336E+03   -.112E+03 -.102E+03 0.359E+03   0.169E+02 -.143E+02 -.232E+02
   0.118E+03 0.162E+03 0.438E+03   -.123E+03 -.171E+03 -.463E+03   0.447E+01 0.906E+01 0.248E+02
   -.149E+03 -.661E+02 -.242E+03   0.147E+03 0.643E+02 0.264E+03   0.252E+01 0.176E+01 -.222E+02
   -.305E+02 -.230E+03 -.164E+03   0.249E+02 0.233E+03 0.177E+03   0.557E+01 -.397E+01 -.125E+02
   0.360E+03 0.121E+03 0.148E+03   -.384E+03 -.150E+03 -.150E+03   0.239E+02 0.287E+02 0.260E+01
   -.733E+02 0.495E+03 0.699E+02   0.916E+02 -.522E+03 -.659E+02   -.184E+02 0.269E+02 -.402E+01
   -.365E+03 -.263E+03 0.620E+02   0.373E+03 0.290E+03 -.542E+02   -.778E+01 -.274E+02 -.779E+01
   0.358E+03 -.128E+02 0.102E+03   -.384E+03 -.924E+01 -.987E+02   0.261E+02 0.221E+02 -.373E+01
   -.196E+03 0.336E+03 0.328E+02   0.230E+03 -.351E+03 -.264E+02   -.339E+02 0.149E+02 -.637E+01
   0.374E+03 -.128E+03 -.986E+02   -.398E+03 0.116E+03 0.124E+03   0.240E+02 0.113E+02 -.251E+02
   -.754E+02 0.389E+03 -.767E+02   0.981E+02 -.408E+03 0.935E+02   -.228E+02 0.195E+02 -.169E+02
   0.127E+03 -.391E+03 0.714E+02   -.151E+03 0.404E+03 -.921E+02   0.248E+02 -.130E+02 0.208E+02
   -.400E+03 0.117E+03 -.464E+01   0.426E+03 -.106E+03 -.976E+01   -.261E+02 -.116E+02 0.144E+02
   0.201E+03 -.341E+03 -.715E+02   -.237E+03 0.354E+03 0.685E+02   0.359E+02 -.132E+02 0.301E+01
   0.635E+02 -.391E+03 0.261E+02   -.905E+02 0.409E+03 -.411E+02   0.272E+02 -.176E+02 0.150E+02
   -.328E+03 -.299E+03 -.246E+03   0.343E+03 0.317E+03 0.263E+03   -.144E+02 -.180E+02 -.163E+02
   -.391E+03 0.135E+02 -.163E+02   0.419E+03 0.405E+01 0.492E+01   -.285E+02 -.176E+02 0.114E+02
   0.300E+03 0.314E+03 -.241E+02   -.307E+03 -.343E+03 0.141E+02   0.756E+01 0.296E+02 0.992E+01
   0.155E+03 0.187E+03 0.129E+03   -.157E+03 -.191E+03 -.139E+03   0.199E+01 0.373E+01 0.943E+01
   0.524E+02 0.203E+03 0.142E+03   -.746E+02 -.195E+03 -.139E+03   0.222E+02 -.799E+01 -.360E+01
   -.105E+03 -.255E+03 -.247E+03   0.115E+03 0.264E+03 0.255E+03   -.988E+01 -.946E+01 -.811E+01
   -.885E+02 -.443E+03 -.419E+03   0.932E+02 0.457E+03 0.437E+03   -.472E+01 -.143E+02 -.182E+02
   0.296E+03 0.246E+03 -.339E+03   -.323E+03 -.231E+03 0.359E+03   0.274E+02 -.158E+02 -.201E+02
   -.139E+03 0.239E+03 0.393E+03   0.127E+03 -.247E+03 -.421E+03   0.122E+02 0.741E+01 0.280E+02
   -.111E+03 -.253E+03 0.436E+03   0.118E+03 0.251E+03 -.466E+03   -.694E+01 0.249E+01 0.295E+02
   0.440E+02 0.234E+03 -.384E+03   -.512E+02 -.235E+03 0.414E+03   0.721E+01 0.974E+00 -.308E+02
   0.742E+02 0.411E+03 0.261E+03   -.760E+02 -.431E+03 -.271E+03   0.186E+01 0.203E+02 0.101E+02
   0.169E+03 0.100E+03 -.290E+03   -.184E+03 -.110E+03 0.322E+03   0.149E+02 0.954E+01 -.321E+02
   -.125E+03 -.133E+03 0.351E+03   0.141E+03 0.112E+03 -.376E+03   -.160E+02 0.208E+02 0.249E+02
   -.343E+03 -.867E+02 0.435E+03   0.362E+03 0.878E+02 -.458E+03   -.185E+02 -.111E+01 0.238E+02
   0.226E+02 -.169E+03 -.378E+03   0.232E+01 0.174E+03 0.406E+03   -.250E+02 -.576E+01 -.283E+02
   0.927E+02 0.305E+03 0.431E+03   -.100E+03 -.319E+03 -.453E+03   0.736E+01 0.145E+02 0.227E+02
   0.213E+03 -.814E+02 0.400E+03   -.202E+03 0.103E+03 -.419E+03   -.105E+02 -.219E+02 0.192E+02
   -.240E+03 0.736E+02 -.391E+03   0.231E+03 -.940E+02 0.411E+03   0.910E+01 0.205E+02 -.206E+02
   0.240E+03 -.630E+02 0.282E+03   -.238E+03 0.896E+02 -.297E+03   -.176E+01 -.267E+02 0.155E+02
   0.635E+02 0.384E+02 0.315E+03   -.452E+02 -.185E+02 -.329E+03   -.184E+02 -.199E+02 0.139E+02
   -.795E+02 -.482E+02 -.351E+03   0.637E+02 0.297E+02 0.371E+03   0.158E+02 0.185E+02 -.198E+02
   -.219E+03 0.971E+02 -.290E+03   0.219E+03 -.123E+03 0.304E+03   0.738E+00 0.265E+02 -.149E+02
   0.339E+03 -.350E+03 0.127E+03   -.360E+03 0.366E+03 -.135E+03   0.212E+02 -.167E+02 0.791E+01
   0.269E+03 -.494E+03 0.106E+03   -.278E+03 0.511E+03 -.111E+03   0.929E+01 -.176E+02 0.512E+01
   0.136E+03 0.348E+03 -.156E+03   -.135E+03 -.356E+03 0.150E+03   -.124E+01 0.865E+01 0.566E+01
   -.397E+03 0.179E+02 -.181E+03   0.412E+03 -.190E+02 0.176E+03   -.158E+02 0.105E+01 0.486E+01
   0.118E+03 0.152E+03 -.715E+02   -.122E+03 -.149E+03 0.448E+02   0.429E+01 -.382E+01 0.268E+02
   0.297E+03 0.232E+03 -.103E+03   -.319E+03 -.246E+03 0.812E+02   0.226E+02 0.141E+02 0.222E+02
   -.300E+03 -.482E+02 -.703E+02   0.317E+03 0.549E+02 0.459E+02   -.170E+02 -.669E+01 0.245E+02
   -.320E+03 -.302E+02 -.383E+02   0.335E+03 0.433E+02 0.937E+01   -.149E+02 -.132E+02 0.291E+02
   0.126E+03 -.254E+03 -.516E+02   -.133E+03 0.266E+03 0.245E+02   0.705E+01 -.115E+02 0.273E+02
   0.436E+03 0.167E+02 0.849E+02   -.453E+03 -.247E+02 -.585E+02   0.162E+02 0.801E+01 -.265E+02
   -.181E+03 0.366E+03 0.463E+02   0.189E+03 -.380E+03 -.187E+02   -.743E+01 0.145E+02 -.277E+02
   0.246E+03 0.169E+02 0.195E+03   -.255E+03 -.205E+02 -.192E+03   0.914E+01 0.364E+01 -.285E+01
   0.286E+03 0.313E+02 0.353E+01   -.315E+03 -.423E+02 -.774E+01   0.285E+02 0.111E+02 0.422E+01
   -.311E+03 0.353E+03 -.110E+03   0.328E+03 -.371E+03 0.117E+03   -.169E+02 0.178E+02 -.788E+01
   -.176E+03 0.452E+03 -.572E+02   0.183E+03 -.475E+03 0.629E+02   -.713E+01 0.232E+02 -.570E+01
   -.271E+03 -.319E+03 0.100E+03   0.284E+03 0.325E+03 -.760E+02   -.133E+02 -.598E+01 -.243E+02
   -.273E+03 -.259E+03 0.875E+02   0.294E+03 0.273E+03 -.672E+02   -.204E+02 -.140E+02 -.204E+02
   0.425E+02 -.268E+02 -.104E+03   -.512E+02 0.166E+02 0.107E+03   0.880E+01 0.102E+02 -.318E+01
 -----------------------------------------------------------------------------------------------
   -.271E+01 -.306E+01 0.952E+01   -.213E-13 0.190E-11 0.101E-11   0.287E+01 0.307E+01 -.977E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.07032      7.97666      9.84333        -0.022469      0.005051     -0.115934
     -1.35778      5.19863      7.71670         0.021263      0.000338      0.021189
     12.11201      2.90934      1.48266         0.052997     -0.009906      0.025246
      3.12384      7.82837      7.89882         0.007528     -0.008387     -0.005476
      3.98165      3.97543      6.25118         0.011801      0.018643      0.123561
     -1.30073     10.48206     10.91321         0.011591     -0.011759     -0.024290
      8.42328      6.72263      3.12636        -0.006000     -0.010933      0.005631
      8.34518      1.52995      3.12002        -0.028932      0.000171     -0.032308
      8.55973      9.13287     12.81369         0.019155     -0.026713     -0.029048
     -3.79799     11.52941     12.71333         0.008438     -0.014136      0.011682
      5.50399      8.92013     12.66081        -0.013530     -0.020253     -0.015357
      8.49547      9.32066      1.71404        -0.009081      0.001997      0.010424
      1.62277      2.83955      1.56939         0.017083     -0.017360     -0.002024
     -1.43735      2.63213     12.59098         0.012481     -0.023507     -0.009496
      9.84039      4.19893      3.23857        -0.018299     -0.014136     -0.012952
      5.36725      1.39486      3.00345        -0.018157     -0.001878      0.014211
      1.60601      5.14149     10.95568        -0.008047     -0.002577     -0.003749
      8.60187      1.30028      6.15811         0.004195     -0.004503      0.013996
     -1.34645     10.55837      7.77643         0.038550     -0.029626      0.038188
      5.45990      6.80231      3.17900         0.022132      0.073647      0.010510
      1.76310     10.61873     10.94181         0.006921     -0.004820     -0.016463
     -2.79799      7.83638     10.79511        -0.017577     -0.009102     -0.027878
      8.49152      6.53649      6.32884        -0.010788     -0.002027      0.012465
     -1.48260      5.06266     10.86780         0.016912      0.020795     -0.002947
      5.50721      1.42742      6.25373        -0.002861     -0.008593     -0.038929
      5.47796      6.64744      6.42454        -0.018268      0.031453     -0.080998
     -2.88088      7.80658      7.60209         0.002901      0.010253      0.046956
      3.83113      4.12549      3.09277        -0.058445     -0.062155     -0.026986
      3.18978      7.82112     11.04201         0.014814      0.019731      0.011911
     10.10294      4.06385      6.39136         0.011275      0.014029     -0.016156
      2.94711      0.11711      1.83202         0.033270      0.038312     -0.013065
      1.66642      5.16659      7.74730        -0.004491      0.038666      0.060646
      1.80966     10.50570      7.74473         0.006379     -0.006874      0.060374
      1.81113      2.64301     12.62352         0.027580      0.042178      0.050120
      5.26072      9.33253      1.57707        -0.026195     -0.008809     -0.042361
      4.18852     11.74882     12.39129        -0.036414     -0.068165     -0.023892
     10.72775      0.29989      1.38972         0.075719     -0.021329     -0.024961
     11.97357      1.15549      1.43530        -0.008726     -0.006184      0.004485
     -1.33238      8.80089     10.85303         0.011495     -0.017738     -0.024993
     -0.06545      5.32072     11.36489        -0.019486     -0.002494     -0.006545
     -1.87086      6.63208      7.18675        -0.006842     -0.007795     -0.000590
      2.22284      6.55704      7.35005         0.002893     -0.021014      0.012105
      6.93928      1.65793      6.71620         0.034924     -0.006846      0.009781
      5.01534     10.52449     12.11312        -0.037364      0.048715     -0.009158
      6.69873      9.72863      1.67789         0.014531      0.014111      0.006559
     -5.19320     10.53472     12.67194        -0.011919     -0.006850      0.005467
      8.49713      3.10333      3.22786         0.019850      0.022487     -0.000147
      4.88874      5.22813      6.76746        -0.044877     -0.068799     -0.007814
      4.72284      3.01068      2.59154        -0.021739      0.040049      0.025167
      2.36960      9.02922     11.42479         0.010554      0.006629     -0.001367
      0.36116     10.31146      7.36987        -0.009969     -0.001139     -0.003689
      9.18517      5.07942      7.08144         0.013372      0.006071     -0.001251
      0.28707      2.55088     12.51017        -0.049572     -0.005992      0.002894
      2.14605      1.35171      2.27323         0.007109      0.006459     -0.008578
      6.95041      6.53357      2.45149        -0.003700     -0.005871     -0.008006
     11.19802      3.32050      2.68248        -0.013112      0.003269      0.015822
     -2.41041     10.97168     11.91098         0.014902     -0.032711     -0.029691
     -1.98263      3.70838     11.31123        -0.013149     -0.014379      0.002821
     -2.16802      3.96339      7.06476         0.001842     -0.008485      0.001820
      4.58241      7.64688      7.20547        -0.007529     -0.002539      0.003306
      4.88002      0.17409      6.81608         0.008435     -0.014785      0.022608
      4.56358      7.83187     11.64552        -0.014712      0.019048      0.023193
      4.77686      8.33982      2.61545         0.000674     -0.029954      0.029094
      4.27474      0.12590      2.60655        -0.020827     -0.000832     -0.008629
     -4.13141      7.62552      6.76565        -0.005171      0.014994     -0.011324
      2.29908      3.78301     11.71361         0.008196      0.014718     -0.003867
      2.40921      4.04281      2.59769         0.062197      0.013775      0.034907
      2.88173     11.77549     11.63837         0.027590     -0.002405      0.028119
      8.83030      8.26667      3.01350        -0.010568      0.027657     -0.001824
      2.46865     11.64031      7.00058         0.009652      0.045770     -0.033572
      2.48996      4.13497      6.94523         0.058414     -0.034511     -0.052259
     -4.12545      8.35031     11.64155        -0.033751      0.020795      0.035919
      9.51809      0.87125      2.05437        -0.041068      0.033889      0.016457
     -0.04952      2.98246      1.67112        -0.042125      0.003791     -0.001620
      0.17622     10.90660     11.38760        -0.016287     -0.006809     -0.003356
     -2.40590      6.17078     11.25440        -0.011386     -0.009847     -0.000166
      0.22536      5.04729      7.22428        -0.024346      0.007120     -0.002839
      2.55130      9.18606      7.27499         0.001795      0.010290      0.010490
      4.64125      2.63389      6.83878        -0.016291      0.031528      0.002108
      7.10164      8.51650     12.49123         0.021879      0.004671      0.001489
      4.37329     10.65328      1.95046        -0.005720      0.039254      0.000244
      2.45138      1.37324     12.13301         0.022387     -0.015839     -0.023159
      9.51373      5.71187      2.52691         0.017055     -0.026778      0.005098
      6.85122      6.74198      7.02093         0.005062     -0.000962      0.010410
      6.95553      1.10067      2.46782         0.042573     -0.011346     -0.007638
     -2.19010      9.10445      7.24737        -0.012005     -0.019310     -0.009553
      2.48448      6.54292     11.41776        -0.017238     -0.010312     -0.027760
      4.36370      5.50290      2.81417        -0.025603     -0.005512     -0.006103
     11.62681      1.26247     12.25112         0.022429      0.042208      0.000522
     -4.50001     10.63242      2.12294        -0.001353     -0.026567      0.008511
      9.62622      2.64427      6.64290         0.014595      0.013222      0.016657
     11.58436      3.35952      0.04300        -0.014550      0.011475     -0.016134
     -1.57042     10.97704      9.39373         0.001549     -0.042153      0.009952
     -1.38834      4.98710      9.29769         0.000587      0.000483     -0.023153
      3.41462      7.80292      9.47081        -0.006955     -0.017341      0.033029
      5.37631      1.51866      4.76351        -0.004970     -0.000945      0.032839
      4.80394      8.94520      0.18134         0.017264      0.023153      0.061400
      3.26286      0.21464      0.35099        -0.013669     -0.001339      0.004234
     10.34938      4.40282      4.95852        -0.002672     -0.003594      0.028446
      5.32061      6.92034      4.96169         0.000589     -0.030022      0.069554
     -3.18298      7.63103      9.06518         0.021404      0.017722     -0.014551
      1.79623      4.87531      9.20498        -0.015441      0.025786     -0.034862
      3.75527      3.98671      4.68370         0.002744      0.012488     -0.106665
      3.71573     11.65686     13.93584         0.001391      0.003828      0.009274
     -4.72026      8.57411      0.11669        -0.007578      0.012042     -0.016396
      8.64895      0.82093      4.52787         0.018107     -0.003937      0.024240
      2.07629     10.64883      9.22176        -0.015782      0.004199     -0.031175
      2.22181      2.98471     14.05646        -0.012261     -0.003075     -0.024334
      8.20170      6.33321      4.69882        -0.001158     -0.002402      0.001906
 -----------------------------------------------------------------------------------
    total drift:                                0.161325      0.012644     -0.256153


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1004.02746265 eV

  energy  without entropy=    -1004.02746265  energy(sigma->0) =    -1004.02746265
 
 d Force =-0.1287345E-04[-0.855E-04, 0.597E-04]  d Energy =-0.2493136E-05-0.104E-04
 d Force = 0.7943110E+00[ 0.795E+00, 0.794E+00]  d Ewald  = 0.7796301E+00 0.147E-01


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


    POTLOK:  cpu time      2.2827: real time      2.2881


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


 stress matrix after NEB project (eV)
     -0.12616      0.04980     -0.08851
      0.04963      0.24996      0.04386
     -0.08785      0.04416     -0.36699
  FORCES: max atom, RMS     0.125515    0.044545
  FORCE total and by dimension    0.465062    0.123561
  Stress total and by dimension    0.487278    0.366986


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


    WAVPRE:  cpu time      0.0178: real time      0.0180
    FEWALD:  cpu time      0.0017: real time      0.0017
    GENKIN:  cpu time      0.0020: real time      0.0020

 real space projection operators:
  total allocation   :      47023.43 KBytes
  max/ min on nodes  :       1791.88       1011.84

    ORTHCH:  cpu time      0.1648: real time      0.1652
    POTLOK:  cpu time      2.1890: real time      2.1941
    EDDIAG:  cpu time      0.4953: real time      0.4965
     LOOP+:  cpu time    160.1702: real time    160.6007


--------------------------------------- Ionic step        6  -------------------------------------------




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


    TRIAL :  cpu time      2.7412: real time      2.7476
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.7486: real time      2.7555

 eigenvalue-minimisations  :  3080
 total energy-change (2. order) : 0.1417999E-01  (-0.4606556E+00)
 number of electron     770.9999883 magnetization       1.0000000
 augmentation part      164.1624869 magnetization       0.0624688

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.64246600
  Ewald energy   TEWEN  =     -3235.59317913
  -Hartree energ DENC   =    -66398.07059610
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.87041611
  PAW double counting   =     84693.41772243   -92127.90965230
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21722.64730130
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.01328268 eV

  energy without entropy =    -1004.01328268  energy(sigma->0) =    -1004.01328268


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




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


    TRIAL :  cpu time      3.0622: real time      3.0694
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.0633: real time      3.0706

 eigenvalue-minimisations  :  3500
 total energy-change (2. order) :-0.1337374E-01  (-0.1337374E-01)
 number of electron     770.9999883 magnetization       1.0000000
 augmentation part      164.1624869 magnetization       0.0624688

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.64246600
  Ewald energy   TEWEN  =     -3235.59317913
  -Hartree energ DENC   =    -66398.07059610
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.87041611
  PAW double counting   =     84693.41772243   -92127.90965230
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21722.66067504
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02665642 eV

  energy without entropy =    -1004.02665642  energy(sigma->0) =    -1004.02665642


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




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


    TRIAL :  cpu time      3.6125: real time      3.6237
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.6133: real time      3.6250

 eigenvalue-minimisations  :  3980
 total energy-change (2. order) :-0.9785246E-03  (-0.9785232E-03)
 number of electron     770.9999883 magnetization       1.0000000
 augmentation part      164.1624869 magnetization       0.0624688

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.64246600
  Ewald energy   TEWEN  =     -3235.59317913
  -Hartree energ DENC   =    -66398.07059610
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.87041611
  PAW double counting   =     84693.41772243   -92127.90965230
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21722.66165356
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02763494 eV

  energy without entropy =    -1004.02763494  energy(sigma->0) =    -1004.02763494


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




--------------------------------------- Iteration      6(   4)  ---------------------------------------


    TRIAL :  cpu time      3.1319: real time      3.1393
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.1331: real time      3.1406

 eigenvalue-minimisations  :  3700
 total energy-change (2. order) :-0.8377788E-04  (-0.8377947E-04)
 number of electron     770.9999883 magnetization       1.0000000
 augmentation part      164.1624869 magnetization       0.0624688

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.64246600
  Ewald energy   TEWEN  =     -3235.59317913
  -Hartree energ DENC   =    -66398.07059610
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.87041611
  PAW double counting   =     84693.41772243   -92127.90965230
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21722.66173734
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02771872 eV

  energy without entropy =    -1004.02771872  energy(sigma->0) =    -1004.02771872


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




--------------------------------------- Iteration      6(   5)  ---------------------------------------


    TRIAL :  cpu time      3.2930: real time      3.3008
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1458: real time      0.1462
    --------------------------------------------
      LOOP:  cpu time      3.4396: real time      3.4483

 eigenvalue-minimisations  :  3960
 total energy-change (2. order) :-0.7834155E-05  (-0.7833325E-05)
 number of electron     770.9999902 magnetization       1.0000000
 augmentation part      164.1595000 magnetization       0.0629780

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.64246600
  Ewald energy   TEWEN  =     -3235.59317913
  -Hartree energ DENC   =    -66398.07059610
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.87041611
  PAW double counting   =     84693.41772243   -92127.90965230
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21722.66174518
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02772655 eV

  energy without entropy =    -1004.02772655  energy(sigma->0) =    -1004.02772655


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




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


    POTLOK:  cpu time      0.4444: real time      0.4455
    SETDIJ:  cpu time      1.7464: real time      1.7505
    TRIAL :  cpu time      1.8487: real time      1.8533
    CORREC:  cpu time      3.1444: real time      3.1521
    CHARGE:  cpu time      0.1494: real time      0.1497
    --------------------------------------------
      LOOP:  cpu time      7.3342: real time      7.3522

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1229708E-02  (-0.1616092E-03)
 number of electron     770.9999902 magnetization       1.0000000
 augmentation part      164.1617822 magnetization       0.0630261

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.64246600
  Ewald energy   TEWEN  =     -3235.59317913
  -Hartree energ DENC   =    -66398.67403366
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.91378050
  PAW double counting   =     84695.98849391   -92130.29986825
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21722.28099782
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02649685 eV

  energy without entropy =    -1004.02649685  energy(sigma->0) =    -1004.02649685


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




--------------------------------------- Iteration      6(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4540: real time      0.4551
    SETDIJ:  cpu time      1.7523: real time      1.7565
    TRIAL :  cpu time      1.8524: real time      1.8570
    CORREC:  cpu time      3.1002: real time      3.1078
    CHARGE:  cpu time      0.1468: real time      0.1472
    --------------------------------------------
      LOOP:  cpu time      7.3066: real time      7.3247

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1564681E-03  (-0.8063709E-03)
 number of electron     770.9999902 magnetization       1.0000000
 augmentation part      164.1612984 magnetization       0.0630646

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.64246600
  Ewald energy   TEWEN  =     -3235.59317913
  -Hartree energ DENC   =    -66398.98913939
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.92475600
  PAW double counting   =     84696.51319511   -92131.03763758
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.76395593
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02665331 eV

  energy without entropy =    -1004.02665331  energy(sigma->0) =    -1004.02665331


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




--------------------------------------- Iteration      6(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4450: real time      0.4461
    SETDIJ:  cpu time      1.7590: real time      1.7632
    TRIAL :  cpu time      1.8785: real time      1.8832
    CORREC:  cpu time      3.1676: real time      3.1841
    CHARGE:  cpu time      0.1677: real time      0.1683
    --------------------------------------------
      LOOP:  cpu time      7.4189: real time      7.4461

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8135610E-03  (-0.2746606E-03)
 number of electron     770.9999902 magnetization       1.0000000
 augmentation part      164.1622578 magnetization       0.0629384

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.64246600
  Ewald energy   TEWEN  =     -3235.59317913
  -Hartree energ DENC   =    -66398.21350929
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.88522735
  PAW double counting   =     84696.83662037   -92131.26926664
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21722.59266713
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02746688 eV

  energy without entropy =    -1004.02746688  energy(sigma->0) =    -1004.02746688


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




--------------------------------------- Iteration      6(   9)  ---------------------------------------


    POTLOK:  cpu time      0.5268: real time      0.5281
    SETDIJ:  cpu time      1.7466: real time      1.7514
    TRIAL :  cpu time      1.8312: real time      1.8365
    CORREC:  cpu time      3.0616: real time      3.0701
    CHARGE:  cpu time      0.1465: real time      0.1469
    --------------------------------------------
      LOOP:  cpu time      7.3136: real time      7.3341

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2691437E-03  (-0.9561735E-04)
 number of electron     770.9999902 magnetization       1.0000000
 augmentation part      164.1602548 magnetization       0.0628271

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.64246600
  Ewald energy   TEWEN  =     -3235.59317913
  -Hartree energ DENC   =    -66398.40202451
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.89019324
  PAW double counting   =     84697.43583943   -92132.01345558
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21722.26441707
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02773602 eV

  energy without entropy =    -1004.02773602  energy(sigma->0) =    -1004.02773602


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




--------------------------------------- Iteration      6(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4441: real time      0.4453
    SETDIJ:  cpu time      1.7281: real time      1.7327
    TRIAL :  cpu time      1.8541: real time      1.8596
    CORREC:  cpu time      3.1666: real time      3.1754
    CHARGE:  cpu time      0.1509: real time      0.1513
    --------------------------------------------
      LOOP:  cpu time      7.3453: real time      7.3658

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9684604E-04  (-0.2789837E-03)
 number of electron     770.9999902 magnetization       1.0000000
 augmentation part      164.1555457 magnetization       0.0626778

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.64246600
  Ewald energy   TEWEN  =     -3235.59317913
  -Hartree energ DENC   =    -66398.21511743
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.88289108
  PAW double counting   =     84697.27447523   -92131.71704197
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21722.57916826
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02783287 eV

  energy without entropy =    -1004.02783287  energy(sigma->0) =    -1004.02783287


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




--------------------------------------- Iteration      6(  11)  ---------------------------------------


    POTLOK:  cpu time      0.4828: real time      0.4843
    SETDIJ:  cpu time      1.7477: real time      1.7525
    TRIAL :  cpu time      1.9437: real time      1.9494
    CORREC:  cpu time      3.1177: real time      3.1263
    CHARGE:  cpu time      0.1467: real time      0.1471
    --------------------------------------------
      LOOP:  cpu time      7.4394: real time      7.4608

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1646163E-03  (-0.1320231E-03)
 number of electron     770.9999902 magnetization       1.0000000
 augmentation part      164.1568782 magnetization       0.0627739

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.64246600
  Ewald energy   TEWEN  =     -3235.59317913
  -Hartree energ DENC   =    -66398.40656800
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.89350358
  PAW double counting   =     84697.10939734   -92131.35921614
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21722.59124273
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02799748 eV

  energy without entropy =    -1004.02799748  energy(sigma->0) =    -1004.02799748


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




--------------------------------------- Iteration      6(  12)  ---------------------------------------


    POTLOK:  cpu time      0.4451: real time      0.4462
    SETDIJ:  cpu time      1.8254: real time      1.8303
    TRIAL :  cpu time      1.8685: real time      1.8739
    CORREC:  cpu time      3.1536: real time      3.1624
    CHARGE:  cpu time      0.1544: real time      0.1548
    --------------------------------------------
      LOOP:  cpu time      7.4479: real time      7.4688

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1412756E-03  (-0.7007436E-04)
 number of electron     770.9999902 magnetization       1.0000000
 augmentation part      164.1600093 magnetization       0.0629101

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.64246600
  Ewald energy   TEWEN  =     -3235.59317913
  -Hartree energ DENC   =    -66398.35187557
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.89143098
  PAW double counting   =     84696.98116300   -92131.26479454
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21722.61019110
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02813876 eV

  energy without entropy =    -1004.02813876  energy(sigma->0) =    -1004.02813876


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




--------------------------------------- Iteration      6(  13)  ---------------------------------------


    POTLOK:  cpu time      0.5298: real time      0.5314
    SETDIJ:  cpu time      1.8166: real time      1.8215
    TRIAL :  cpu time      1.8894: real time      1.8947
    CORREC:  cpu time      3.0674: real time      3.0761
    CHARGE:  cpu time      0.1462: real time      0.1466
    --------------------------------------------
      LOOP:  cpu time      7.4506: real time      7.4718

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7585237E-04  (-0.5908145E-04)
 number of electron     770.9999902 magnetization       1.0000000
 augmentation part      164.1638904 magnetization       0.0629627

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.64246600
  Ewald energy   TEWEN  =     -3235.59317913
  -Hartree energ DENC   =    -66398.35933972
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.89174683
  PAW double counting   =     84696.84540757   -92131.24986826
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21722.48228950
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02821461 eV

  energy without entropy =    -1004.02821461  energy(sigma->0) =    -1004.02821461


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




--------------------------------------- Iteration      6(  14)  ---------------------------------------


    POTLOK:  cpu time      0.4456: real time      0.4466
    SETDIJ:  cpu time      1.7367: real time      1.7414
    TRIAL :  cpu time      1.8564: real time      1.8619
    CORREC:  cpu time      3.1432: real time      3.1518
    CHARGE:  cpu time      0.1488: real time      0.1492
    --------------------------------------------
      LOOP:  cpu time      7.3317: real time      7.3521

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5726259E-04  (-0.2422024E-04)
 number of electron     770.9999902 magnetization       1.0000000
 augmentation part      164.1646760 magnetization       0.0629094

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.64246600
  Ewald energy   TEWEN  =     -3235.59317913
  -Hartree energ DENC   =    -66398.37227307
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.89229032
  PAW double counting   =     84696.63241817   -92131.18066146
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21722.32617431
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02827187 eV

  energy without entropy =    -1004.02827187  energy(sigma->0) =    -1004.02827187


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




--------------------------------------- Iteration      6(  15)  ---------------------------------------


    POTLOK:  cpu time      0.4544: real time      0.4558
    SETDIJ:  cpu time      1.7524: real time      1.7569
    TRIAL :  cpu time      1.8904: real time      1.8959
    CORREC:  cpu time      3.0903: real time      3.0989
    CHARGE:  cpu time      0.1468: real time      0.1473
    --------------------------------------------
      LOOP:  cpu time      7.3351: real time      7.3561

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2502615E-04  (-0.1760819E-04)
 number of electron     770.9999902 magnetization       1.0000000
 augmentation part      164.1638340 magnetization       0.0628322

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.64246600
  Ewald energy   TEWEN  =     -3235.59317913
  -Hartree energ DENC   =    -66398.36454731
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.89217212
  PAW double counting   =     84696.51299214   -92131.07802960
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21722.31701273
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02829690 eV

  energy without entropy =    -1004.02829690  energy(sigma->0) =    -1004.02829690


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




--------------------------------------- Iteration      6(  16)  ---------------------------------------


    POTLOK:  cpu time      0.4457: real time      0.4470
    SETDIJ:  cpu time      1.7615: real time      1.7663
    TRIAL :  cpu time      1.9188: real time      1.9244
    CORREC:  cpu time      3.1313: real time      3.1399
    CHARGE:  cpu time      0.1743: real time      0.1747
    --------------------------------------------
      LOOP:  cpu time      7.4326: real time      7.4536

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1302957E-04  (-0.1427634E-04)
 number of electron     770.9999902 magnetization       1.0000000
 augmentation part      164.1626739 magnetization       0.0627896

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.64246600
  Ewald energy   TEWEN  =     -3235.59317913
  -Hartree energ DENC   =    -66398.37610684
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.89294029
  PAW double counting   =     84696.47882566   -92131.00373182
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21722.34636569
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02830993 eV

  energy without entropy =    -1004.02830993  energy(sigma->0) =    -1004.02830993


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




--------------------------------------- Iteration      6(  17)  ---------------------------------------


    POTLOK:  cpu time      0.5276: real time      0.5290
    SETDIJ:  cpu time      1.8654: real time      1.8703
    TRIAL :  cpu time      1.8338: real time      1.8391
    CORREC:  cpu time      3.0708: real time      3.0794
    CHARGE:  cpu time      0.1464: real time      0.1468
    --------------------------------------------
      LOOP:  cpu time      7.4452: real time      7.4659

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7632261E-05  (-0.7389968E-05)
 number of electron     770.9999902 magnetization       1.0000000
 augmentation part      164.1622067 magnetization       0.0628208

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.64246600
  Ewald energy   TEWEN  =     -3235.59317913
  -Hartree energ DENC   =    -66398.39802571
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.89408435
  PAW double counting   =     84696.48386616   -92130.96220336
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21722.37216747
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02831756 eV

  energy without entropy =    -1004.02831756  energy(sigma->0) =    -1004.02831756


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




--------------------------------------- Iteration      6(  18)  ---------------------------------------


    POTLOK:  cpu time      0.4435: real time      0.4450
    SETDIJ:  cpu time      1.7429: real time      1.7476
    TRIAL :  cpu time      1.8398: real time      1.8449
    CORREC:  cpu time      3.1582: real time      3.1671
    CHARGE:  cpu time      0.1744: real time      0.1748
    --------------------------------------------
      LOOP:  cpu time      7.3597: real time      7.3806

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6079950E-05  (-0.5385660E-05)
 number of electron     770.9999902 magnetization       1.0000000
 augmentation part      164.1616690 magnetization       0.0628527

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.64246600
  Ewald energy   TEWEN  =     -3235.59317913
  -Hartree energ DENC   =    -66398.40230662
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.89427948
  PAW double counting   =     84696.49372171   -92130.95496248
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21722.38518421
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02832364 eV

  energy without entropy =    -1004.02832364  energy(sigma->0) =    -1004.02832364


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




--------------------------------------- Iteration      6(  19)  ---------------------------------------


    POTLOK:  cpu time      0.4610: real time      0.4621
    SETDIJ:  cpu time      1.7312: real time      1.7359
    TRIAL :  cpu time      1.8797: real time      1.8852
    CORREC:  cpu time      3.1006: real time      3.1092
    CHARGE:  cpu time      0.1468: real time      0.1471
    --------------------------------------------
      LOOP:  cpu time      7.3202: real time      7.3408

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4228918E-05  (-0.5361932E-05)
 number of electron     770.9999902 magnetization       1.0000000
 augmentation part      164.1614501 magnetization       0.0628529

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.64246600
  Ewald energy   TEWEN  =     -3235.59317913
  -Hartree energ DENC   =    -66398.40819156
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.89452956
  PAW double counting   =     84696.50492410   -92130.94716794
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21722.39855049
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02832787 eV

  energy without entropy =    -1004.02832787  energy(sigma->0) =    -1004.02832787


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




--------------------------------------- Iteration      6(  20)  ---------------------------------------


    POTLOK:  cpu time      0.4446: real time      0.4460
    SETDIJ:  cpu time      1.7687: real time      1.7733
    TRIAL :  cpu time      1.8749: real time      1.8803
    CORREC:  cpu time      3.1538: real time      3.1625
    CHARGE:  cpu time      0.1691: real time      0.1700
    --------------------------------------------
      LOOP:  cpu time      7.4124: real time      7.4334

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6100105E-05  (-0.8620517E-05)
 number of electron     770.9999902 magnetization       1.0000000
 augmentation part      164.1610987 magnetization       0.0628655

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.64246600
  Ewald energy   TEWEN  =     -3235.59317913
  -Hartree energ DENC   =    -66398.40975129
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.89455139
  PAW double counting   =     84696.50460907   -92130.93998878
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21722.40388284
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02833397 eV

  energy without entropy =    -1004.02833397  energy(sigma->0) =    -1004.02833397


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




--------------------------------------- Iteration      6(  21)  ---------------------------------------


    POTLOK:  cpu time      0.5307: real time      0.5320
    SETDIJ:  cpu time      1.8514: real time      1.8564
    TRIAL :  cpu time      1.8302: real time      1.8355
    CORREC:  cpu time      3.0825: real time      3.0910
    CHARGE:  cpu time      0.1465: real time      0.1469
    --------------------------------------------
      LOOP:  cpu time      7.4426: real time      7.4631

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1139265E-04  (-0.1038496E-04)
 number of electron     770.9999902 magnetization       1.0000000
 augmentation part      164.1615357 magnetization       0.0628953

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.64246600
  Ewald energy   TEWEN  =     -3235.59317913
  -Hartree energ DENC   =    -66398.40984381
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.89445154
  PAW double counting   =     84696.49639880   -92130.92045792
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21722.41502244
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02834536 eV

  energy without entropy =    -1004.02834536  energy(sigma->0) =    -1004.02834536


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




--------------------------------------- Iteration      6(  22)  ---------------------------------------


    POTLOK:  cpu time      0.4428: real time      0.4440
    SETDIJ:  cpu time      1.7466: real time      1.7513
    TRIAL :  cpu time      1.8380: real time      1.8435
    CORREC:  cpu time      3.2406: real time      3.2495
    CHARGE:  cpu time      0.1466: real time      0.1471
    --------------------------------------------
      LOOP:  cpu time      7.4157: real time      7.4366

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5244743E-05  (-0.1076307E-04)
 number of electron     770.9999902 magnetization       1.0000000
 augmentation part      164.1613824 magnetization       0.0628867

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.64246600
  Ewald energy   TEWEN  =     -3235.59317913
  -Hartree energ DENC   =    -66398.42250919
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.89477881
  PAW double counting   =     84696.48408655   -92130.93086858
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21722.37996667
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02835061 eV

  energy without entropy =    -1004.02835061  energy(sigma->0) =    -1004.02835061


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




--------------------------------------- Iteration      6(  23)  ---------------------------------------


    POTLOK:  cpu time      0.4460: real time      0.4472
    SETDIJ:  cpu time      1.7779: real time      1.7827
    TRIAL :  cpu time      1.8851: real time      1.8907
    CORREC:  cpu time      3.1649: real time      3.1736
    CHARGE:  cpu time      0.1463: real time      0.1467
    --------------------------------------------
      LOOP:  cpu time      7.4213: real time      7.4423

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1092600E-04  (-0.3171859E-05)
 number of electron     770.9999902 magnetization       1.0000000
 augmentation part      164.1614194 magnetization       0.0628787

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.64246600
  Ewald energy   TEWEN  =     -3235.59317913
  -Hartree energ DENC   =    -66398.39721057
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.89376143
  PAW double counting   =     84696.45260384   -92130.88550937
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21722.41813534
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02836153 eV

  energy without entropy =    -1004.02836153  energy(sigma->0) =    -1004.02836153


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




--------------------------------------- Iteration      6(  24)  ---------------------------------------


    POTLOK:  cpu time      0.4461: real time      0.4472
    SETDIJ:  cpu time      1.7384: real time      1.7432
    TRIAL :  cpu time      1.8770: real time      1.8824
    CORREC:  cpu time      3.0964: real time      3.1051
    CHARGE:  cpu time      0.1569: real time      0.1573
    --------------------------------------------
      LOOP:  cpu time      7.3160: real time      7.3364

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3106019E-05  (-0.3681097E-05)
 number of electron     770.9999902 magnetization       1.0000000
 augmentation part      164.1614196 magnetization       0.0628814

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.64246600
  Ewald energy   TEWEN  =     -3235.59317913
  -Hartree energ DENC   =    -66398.40687760
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.89410984
  PAW double counting   =     84696.46042428   -92130.89784736
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21722.40430227
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02836464 eV

  energy without entropy =    -1004.02836464  energy(sigma->0) =    -1004.02836464


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




--------------------------------------- Iteration      6(  25)  ---------------------------------------


    POTLOK:  cpu time      0.5286: real time      0.5306
    SETDIJ:  cpu time      1.7665: real time      1.7717
    TRIAL :  cpu time      1.8440: real time      1.8486
    CORREC:  cpu time      3.0833: real time      3.0908
    CHARGE:  cpu time      0.1465: real time      0.1468
    --------------------------------------------
      LOOP:  cpu time      7.3701: real time      7.3898

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4075715E-05  (-0.6713552E-05)
 number of electron     770.9999902 magnetization       1.0000000
 augmentation part      164.1612640 magnetization       0.0629028

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.64246600
  Ewald energy   TEWEN  =     -3235.59317913
  -Hartree energ DENC   =    -66398.41125559
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.89421316
  PAW double counting   =     84696.45412060   -92130.89303392
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21722.39854143
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02836871 eV

  energy without entropy =    -1004.02836871  energy(sigma->0) =    -1004.02836871


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




--------------------------------------- Iteration      6(  26)  ---------------------------------------


    POTLOK:  cpu time      0.4439: real time      0.4450
    SETDIJ:  cpu time      1.7801: real time      1.7843
    TRIAL :  cpu time      1.8317: real time      1.8362
    CORREC:  cpu time      3.0982: real time      3.1058
    CHARGE:  cpu time      0.1468: real time      0.1472
    --------------------------------------------
      LOOP:  cpu time      7.3016: real time      7.3197

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7809969E-05  (-0.1792759E-05)
 number of electron     770.9999902 magnetization       1.0000000
 augmentation part      164.1613814 magnetization       0.0629003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.64246600
  Ewald energy   TEWEN  =     -3235.59317913
  -Hartree energ DENC   =    -66398.38479967
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.89304024
  PAW double counting   =     84696.39957998   -92130.82454546
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21722.43778008
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02837652 eV

  energy without entropy =    -1004.02837652  energy(sigma->0) =    -1004.02837652


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




--------------------------------------- Iteration      6(  27)  ---------------------------------------


    POTLOK:  cpu time      0.4474: real time      0.4484
    SETDIJ:  cpu time      1.7887: real time      1.7929
    TRIAL :  cpu time      1.9045: real time      1.9092
    CORREC:  cpu time      3.0898: real time      3.0974
    CHARGE:  cpu time      0.1461: real time      0.1464
    --------------------------------------------
      LOOP:  cpu time      7.3777: real time      7.3956

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1608496E-05  (-0.1431686E-05)
 number of electron     770.9999902 magnetization       1.0000000
 augmentation part      164.1614357 magnetization       0.0629023

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.64246600
  Ewald energy   TEWEN  =     -3235.59317913
  -Hartree energ DENC   =    -66398.40332320
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.89374136
  PAW double counting   =     84696.42031761   -92130.85582539
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21722.40941699
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02837813 eV

  energy without entropy =    -1004.02837813  energy(sigma->0) =    -1004.02837813


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




--------------------------------------- Iteration      6(  28)  ---------------------------------------


    POTLOK:  cpu time      0.4438: real time      0.4448
    SETDIJ:  cpu time      1.8135: real time      1.8177
    TRIAL :  cpu time      1.8335: real time      1.8380
    CORREC:  cpu time      3.1572: real time      3.1648
    CHARGE:  cpu time      0.1584: real time      0.1588
    --------------------------------------------
      LOOP:  cpu time      7.4075: real time      7.4255

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1572029E-05  (-0.4114030E-05)
 number of electron     770.9999902 magnetization       1.0000000
 augmentation part      164.1614430 magnetization       0.0629203

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.64246600
  Ewald energy   TEWEN  =     -3235.59317913
  -Hartree energ DENC   =    -66398.40332171
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.89369900
  PAW double counting   =     84696.41390411   -92130.85211776
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21722.40667183
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02837970 eV

  energy without entropy =    -1004.02837970  energy(sigma->0) =    -1004.02837970


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




--------------------------------------- Iteration      6(  29)  ---------------------------------------


    POTLOK:  cpu time      0.5098: real time      0.5110
    SETDIJ:  cpu time      1.8256: real time      1.8309
    TRIAL :  cpu time      1.8615: real time      1.8661
    CORREC:  cpu time      3.0650: real time      3.0724
    CHARGE:  cpu time      0.1457: real time      0.1461
    --------------------------------------------
      LOOP:  cpu time      7.4087: real time      7.4277

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4347094E-05  (-0.5103570E-05)
 number of electron     770.9999902 magnetization       1.0000000
 augmentation part      164.1617454 magnetization       0.0629480

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.64246600
  Ewald energy   TEWEN  =     -3235.59317913
  -Hartree energ DENC   =    -66398.37058011
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.89227711
  PAW double counting   =     84696.35303383   -92130.78353005
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21722.44571331
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02838405 eV

  energy without entropy =    -1004.02838405  energy(sigma->0) =    -1004.02838405


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




--------------------------------------- Iteration      6(  30)  ---------------------------------------


    POTLOK:  cpu time      0.4526: real time      0.4537
    SETDIJ:  cpu time      1.7387: real time      1.7428
    TRIAL :  cpu time      1.8292: real time      1.8337
    CORREC:  cpu time      3.1380: real time      3.1456
    CHARGE:  cpu time      0.1721: real time      0.1725
    --------------------------------------------
      LOOP:  cpu time      7.3313: real time      7.3495

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5028967E-05  (-0.2501503E-05)
 number of electron     770.9999902 magnetization       1.0000000
 augmentation part      164.1619017 magnetization       0.0629554

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.64246600
  Ewald energy   TEWEN  =     -3235.59317913
  -Hartree energ DENC   =    -66398.37425714
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.89214613
  PAW double counting   =     84696.31610079   -92130.76275427
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21722.42575307
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02838908 eV

  energy without entropy =    -1004.02838908  energy(sigma->0) =    -1004.02838908


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




--------------------------------------- Iteration      6(  31)  ---------------------------------------


    POTLOK:  cpu time      0.4515: real time      0.4526
    SETDIJ:  cpu time      1.7468: real time      1.7509
    TRIAL :  cpu time      1.8940: real time      1.8987
    CORREC:  cpu time      3.1261: real time      3.1338
    CHARGE:  cpu time      0.1463: real time      0.1466
    --------------------------------------------
      LOOP:  cpu time      7.3657: real time      7.3839

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2416302E-05  (-0.1718098E-05)
 number of electron     770.9999902 magnetization       1.0000000
 augmentation part      164.1618429 magnetization       0.0629582

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.64246600
  Ewald energy   TEWEN  =     -3235.59317913
  -Hartree energ DENC   =    -66398.38752012
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.89254005
  PAW double counting   =     84696.31107539   -92130.76910937
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21722.40150591
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02839150 eV

  energy without entropy =    -1004.02839150  energy(sigma->0) =    -1004.02839150


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




--------------------------------------- Iteration      6(  32)  ---------------------------------------


    POTLOK:  cpu time      0.4468: real time      0.4478
    SETDIJ:  cpu time      1.7328: real time      1.7368
    TRIAL :  cpu time      1.8287: real time      1.8332
    CORREC:  cpu time      3.0822: real time      3.0897
    CHARGE:  cpu time      0.1462: real time      0.1465
    --------------------------------------------
      LOOP:  cpu time      7.2375: real time      7.2553

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1694527E-05  (-0.3854620E-06)
 number of electron     770.9999902 magnetization       1.0000000
 augmentation part      164.1617745 magnetization       0.0629610

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.64246600
  Ewald energy   TEWEN  =     -3235.59317913
  -Hartree energ DENC   =    -66398.37962933
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.89216657
  PAW double counting   =     84696.28790783   -92130.74169354
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21722.41327319
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02839319 eV

  energy without entropy =    -1004.02839319  energy(sigma->0) =    -1004.02839319


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




--------------------------------------- Iteration      6(  33)  ---------------------------------------


    POTLOK:  cpu time      0.4444: real time      0.4454
    SETDIJ:  cpu time      1.7565: real time      1.7606
    TRIAL :  cpu time      1.9620: real time      1.9668
    CORREC:  cpu time      3.0882: real time      3.0957
    CHARGE:  cpu time      0.1461: real time      0.1465
    --------------------------------------------
      LOOP:  cpu time      7.3983: real time      7.4165

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3508321E-06  (-0.8855442E-07)
 number of electron     770.9999902 magnetization       1.0000000
 augmentation part      164.1617520 magnetization       0.0629627

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.64246600
  Ewald energy   TEWEN  =     -3235.59317913
  -Hartree energ DENC   =    -66398.37303107
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.89190315
  PAW double counting   =     84696.27712139   -92130.72621657
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21722.42429891
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02839354 eV

  energy without entropy =    -1004.02839354  energy(sigma->0) =    -1004.02839354


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




--------------------------------------- Iteration      6(  34)  ---------------------------------------


    POTLOK:  cpu time      0.4463: real time      0.4474
    SETDIJ:  cpu time      1.7383: real time      1.7424
    TRIAL :  cpu time      1.8268: real time      1.8313
    CORREC:  cpu time      3.0637: real time      3.0712
    EDDIAG:  cpu time      0.4936: real time      0.4948
    CHARGE:  cpu time      0.1576: real time      0.1580
    --------------------------------------------
      LOOP:  cpu time      7.7271: real time      7.7462

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7858034E-09  (-0.5526912E-07)
 number of electron     770.9999902 magnetization       1.0000000
 augmentation part      164.1617460 magnetization       0.0629637

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.64246600
  Ewald energy   TEWEN  =     -3235.59317913
  -Hartree energ DENC   =    -66398.37230526
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.89187773
  PAW double counting   =     84696.27594485   -92130.72387986
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21722.42615948
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02839354 eV

  energy without entropy =    -1004.02839354  energy(sigma->0) =    -1004.02839354


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


  average scaling for gradient   0.2725


 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 -87.0514       2 -54.9198       3 -51.8264       4 -55.1702       5 -55.1052
       6 -51.3911       7 -50.6389       8 -52.0585       9 -50.4054      10-103.8804
      11-105.1656      12-103.9638      13-104.8533      14-105.3861      15-103.9438
      16-105.2620      17-106.2889      18-105.7677      19-105.6265      20-105.4960
      21-105.5503      22-104.8487      23-105.5440      24 -85.5144      25 -85.5361
      26 -86.3129      27 -85.4497      28 -85.3539      29 -85.6792      30 -85.2608
      31 -83.8466      32 -87.2111      33 -85.5840      34 -84.4084      35 -85.3434
      36 -85.5779      37 -86.3155      38-126.0743      39-124.4245      40-125.7809
      41-126.6589      42-127.7496      43-125.5897      44-125.5084      45-125.0358
      46-122.4675      47-123.3784      48-127.2890      49-125.3341      50-125.7263
      51-125.5980      52-125.3680      53-124.8726      54-124.2739      55-123.0660
      56-123.3195      57-123.0004      58-125.4752      59-126.4793      60-127.0836
      61-125.4954      62-125.4291      63-125.3735      64-124.3082      65-125.4257
      66-124.9583      67-125.1574      68-125.5274      69-122.5628      70-125.4985
      71-127.5790      72-122.8043      73-126.2508      74-123.6749      75-123.5795
      76-125.3073      77-127.6282      78-126.8572      79-126.7844      80-122.8945
      81-126.9908      82-124.3139      83-122.5847      84-125.9847      85-123.6368
      86-125.5524      87-125.8478      88-125.3919      89-125.5646      90-124.0512
      91-125.5393      92-123.7189      93-123.5432      94-126.8544      95-127.0286
      96-125.4908      97-125.3938      98-124.0553      99-124.9057     100-126.0945
     101-125.3311     102-126.8442     103-126.8086     104-127.1329     105-122.3993
     106-123.8855     107-125.6941     108-124.6879     109-123.3025
 
 
 
 E-fermi :   0.5290     XC(G=0):  -6.6528     alpha+bet : -6.1414

 Fermi energy:         0.5289673905

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.1279      1.00000
      2    -141.0596      1.00000
      3    -140.8766      1.00000
      4    -137.9924      1.00000
      5    -137.7497      1.00000
      6    -137.3248      1.00000
      7    -136.5656      1.00000
      8    -136.3323      1.00000
      9    -114.4485      1.00000
     10    -107.1156      1.00000
     11    -106.5912      1.00000
     12    -106.4495      1.00000
     13    -106.3712      1.00000
     14    -106.3679      1.00000
     15    -106.3203      1.00000
     16    -106.2098      1.00000
     17    -106.0840      1.00000
     18    -105.9873      1.00000
     19    -105.6768      1.00000
     20    -105.6699      1.00000
     21    -104.7897      1.00000
     22    -104.7682      1.00000
     23    -104.7035      1.00000
     24     -95.3718      1.00000
     25     -95.3454      1.00000
     26     -95.3280      1.00000
     27     -95.2995      1.00000
     28     -95.2835      1.00000
     29     -95.2561      1.00000
     30     -95.1246      1.00000
     31     -95.0914      1.00000
     32     -95.0754      1.00000
     33     -92.2847      1.00000
     34     -92.1751      1.00000
     35     -92.1621      1.00000
     36     -92.0449      1.00000
     37     -91.9296      1.00000
     38     -91.9156      1.00000
     39     -91.5723      1.00000
     40     -91.5318      1.00000
     41     -91.5128      1.00000
     42     -90.8083      1.00000
     43     -90.7798      1.00000
     44     -90.7508      1.00000
     45     -90.5607      1.00000
     46     -90.5474      1.00000
     47     -90.5371      1.00000
     48     -70.4049      1.00000
     49     -70.3663      1.00000
     50     -70.2649      1.00000
     51     -66.8810      1.00000
     52     -66.8376      1.00000
     53     -66.8126      1.00000
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     57     -66.2112      1.00000
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    519       9.6954      0.00000
    520       9.7926      0.00000
 Fermi energy:         0.5289673905

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.1273      1.00000
      2    -141.0596      1.00000
      3    -140.8767      1.00000
      4    -137.9923      1.00000
      5    -137.7497      1.00000
      6    -137.3247      1.00000
      7    -136.5656      1.00000
      8    -136.3323      1.00000
      9    -114.3535      1.00000
     10    -107.1156      1.00000
     11    -106.5912      1.00000
     12    -106.4496      1.00000
     13    -106.3712      1.00000
     14    -106.3679      1.00000
     15    -106.3203      1.00000
     16    -106.2098      1.00000
     17    -106.0840      1.00000
     18    -105.9873      1.00000
     19    -105.6768      1.00000
     20    -105.6698      1.00000
     21    -104.7897      1.00000
     22    -104.7682      1.00000
     23    -104.7034      1.00000
     24     -95.3716      1.00000
     25     -95.3449      1.00000
     26     -95.3278      1.00000
     27     -95.2994      1.00000
     28     -95.2834      1.00000
     29     -95.2561      1.00000
     30     -95.1248      1.00000
     31     -95.0915      1.00000
     32     -95.0755      1.00000
     33     -92.2847      1.00000
     34     -92.1751      1.00000
     35     -92.1621      1.00000
     36     -92.0449      1.00000
     37     -91.9296      1.00000
     38     -91.9155      1.00000
     39     -91.5722      1.00000
     40     -91.5318      1.00000
     41     -91.5127      1.00000
     42     -90.8083      1.00000
     43     -90.7798      1.00000
     44     -90.7508      1.00000
     45     -90.5607      1.00000
     46     -90.5474      1.00000
     47     -90.5371      1.00000
     48     -70.2806      1.00000
     49     -70.2545      1.00000
     50     -70.1861      1.00000
     51     -66.8811      1.00000
     52     -66.8377      1.00000
     53     -66.8122      1.00000
     54     -66.3452      1.00000
     55     -66.3276      1.00000
     56     -66.2868      1.00000
     57     -66.2112      1.00000
     58     -66.1822      1.00000
     59     -66.1412      1.00000
     60     -66.1358      1.00000
     61     -66.1219      1.00000
     62     -66.1159      1.00000
     63     -66.1119      1.00000
     64     -66.0950      1.00000
     65     -66.0526      1.00000
     66     -66.0491      1.00000
     67     -66.0488      1.00000
     68     -66.0005      1.00000
     69     -65.9612      1.00000
     70     -65.9515      1.00000
     71     -65.9026      1.00000
     72     -65.8624      1.00000
     73     -65.8118      1.00000
     74     -65.7636      1.00000
     75     -65.7513      1.00000
     76     -65.7315      1.00000
     77     -65.6628      1.00000
     78     -65.4389      1.00000
     79     -65.4274      1.00000
     80     -65.4062      1.00000
     81     -65.4060      1.00000
     82     -65.3813      1.00000
     83     -65.3509      1.00000
     84     -64.5660      1.00000
     85     -64.5445      1.00000
     86     -64.5215      1.00000
     87     -64.4924      1.00000
     88     -64.4656      1.00000
     89     -64.4631      1.00000
     90     -64.4495      1.00000
     91     -64.4399      1.00000
     92     -64.3893      1.00000
     93     -26.5293      1.00000
     94     -25.9160      1.00000
     95     -25.7552      1.00000
     96     -25.2400      1.00000
     97     -25.1498      1.00000
     98     -25.0464      1.00000
     99     -24.9772      1.00000
    100     -24.8635      1.00000
    101     -24.7992      1.00000
    102     -24.7277      1.00000
    103     -24.6029      1.00000
    104     -24.4497      1.00000
    105     -24.3664      1.00000
    106     -24.2069      1.00000
    107     -23.8231      1.00000
    108     -23.8043      1.00000
    109     -23.7086      1.00000
    110     -23.3919      1.00000
    111     -23.2516      1.00000
    112     -23.1986      1.00000
    113     -23.1867      1.00000
    114     -23.1278      1.00000
    115     -23.0503      1.00000
    116     -23.0213      1.00000
    117     -23.0013      1.00000
    118     -22.9870      1.00000
    119     -22.8463      1.00000
    120     -22.8238      1.00000
    121     -22.7656      1.00000
    122     -22.6656      1.00000
    123     -22.5039      1.00000
    124     -22.3915      1.00000
    125     -22.3239      1.00000
    126     -22.3117      1.00000
    127     -22.2521      1.00000
    128     -22.2241      1.00000
    129     -22.1793      1.00000
    130     -22.1499      1.00000
    131     -22.1375      1.00000
    132     -22.1235      1.00000
    133     -22.0735      1.00000
    134     -22.0422      1.00000
    135     -22.0055      1.00000
    136     -21.9661      1.00000
    137     -21.9500      1.00000
    138     -21.9015      1.00000
    139     -21.7754      1.00000
    140     -21.7375      1.00000
    141     -21.4490      1.00000
    142     -21.3095      1.00000
    143     -21.1506      1.00000
    144     -21.0809      1.00000
    145     -20.8838      1.00000
    146     -20.8224      1.00000
    147     -20.7778      1.00000
    148     -20.6899      1.00000
    149     -20.6827      1.00000
    150     -20.3818      1.00000
    151     -20.0785      1.00000
    152     -20.0367      1.00000
    153     -19.9621      1.00000
    154     -19.9059      1.00000
    155     -19.7972      1.00000
    156     -19.6996      1.00000
    157     -19.5456      1.00000
    158     -19.3254      1.00000
    159     -19.2986      1.00000
    160     -19.0079      1.00000
    161     -18.9903      1.00000
    162     -18.8452      1.00000
    163     -18.7514      1.00000
    164     -18.5289      1.00000
    165     -15.0574      1.00000
    166     -14.3815      1.00000
    167     -14.0301      1.00000
    168     -13.8180      1.00000
    169     -13.3701      1.00000
    170     -12.8358      1.00000
    171     -12.7940      1.00000
    172     -12.6503      1.00000
    173     -12.4862      1.00000
    174     -12.4032      1.00000
    175     -12.1221      1.00000
    176     -11.9493      1.00000
    177     -11.5704      1.00000
    178     -11.4901      1.00000
    179     -11.3880      1.00000
    180     -11.3118      1.00000
    181     -10.9315      1.00000
    182     -10.8289      1.00000
    183     -10.6935      1.00000
    184     -10.6341      1.00000
    185     -10.5322      1.00000
    186     -10.4495      1.00000
    187     -10.4366      1.00000
    188     -10.3026      1.00000
    189     -10.1717      1.00000
    190     -10.1215      1.00000
    191      -9.9966      1.00000
    192      -9.8963      1.00000
    193      -9.8118      1.00000
    194      -9.7497      1.00000
    195      -9.6321      1.00000
    196      -9.5752      1.00000
    197      -9.4350      1.00000
    198      -9.3281      1.00000
    199      -9.2902      1.00000
    200      -9.1735      1.00000
    201      -9.1192      1.00000
    202      -9.0558      1.00000
    203      -8.9910      1.00000
    204      -8.9474      1.00000
    205      -8.9114      1.00000
    206      -8.8802      1.00000
    207      -8.8277      1.00000
    208      -8.7927      1.00000
    209      -8.7636      1.00000
    210      -8.6525      1.00000
    211      -8.6110      1.00000
    212      -8.5839      1.00000
    213      -8.5025      1.00000
    214      -8.4743      1.00000
    215      -8.4544      1.00000
    216      -8.2515      1.00000
    217      -8.1958      1.00000
    218      -8.0442      1.00000
    219      -7.9666      1.00000
    220      -7.9437      1.00000
    221      -7.8761      1.00000
    222      -7.8413      1.00000
    223      -7.7484      1.00000
    224      -7.6950      1.00000
    225      -7.6306      1.00000
    226      -7.5925      1.00000
    227      -7.5611      1.00000
    228      -7.5244      1.00000
    229      -7.4923      1.00000
    230      -7.4408      1.00000
    231      -7.3908      1.00000
    232      -7.3748      1.00000
    233      -7.3412      1.00000
    234      -7.2663      1.00000
    235      -7.1183      1.00000
    236      -7.0023      1.00000
    237      -6.9035      1.00000
    238      -6.8617      1.00000
    239      -6.8326      1.00000
    240      -6.7622      1.00000
    241      -6.7323      1.00000
    242      -6.6987      1.00000
    243      -6.6788      1.00000
    244      -6.6128      1.00000
    245      -6.6030      1.00000
    246      -6.5335      1.00000
    247      -6.5152      1.00000
    248      -6.4576      1.00000
    249      -6.4031      1.00000
    250      -6.3767      1.00000
    251      -6.3573      1.00000
    252      -6.3103      1.00000
    253      -6.2790      1.00000
    254      -6.2454      1.00000
    255      -6.2119      1.00000
    256      -6.1944      1.00000
    257      -6.1779      1.00000
    258      -6.1205      1.00000
    259      -6.0941      1.00000
    260      -6.0823      1.00000
    261      -6.0514      1.00000
    262      -6.0232      1.00000
    263      -6.0142      1.00000
    264      -5.9899      1.00000
    265      -5.9295      1.00000
    266      -5.9174      1.00000
    267      -5.8860      1.00000
    268      -5.8689      1.00000
    269      -5.8535      1.00000
    270      -5.8333      1.00000
    271      -5.7955      1.00000
    272      -5.7729      1.00000
    273      -5.7625      1.00000
    274      -5.7297      1.00000
    275      -5.6847      1.00000
    276      -5.6368      1.00000
    277      -5.6047      1.00000
    278      -5.5928      1.00000
    279      -5.5837      1.00000
    280      -5.5628      1.00000
    281      -5.5361      1.00000
    282      -5.5116      1.00000
    283      -5.5000      1.00000
    284      -5.4517      1.00000
    285      -5.4178      1.00000
    286      -5.3857      1.00000
    287      -5.3658      1.00000
    288      -5.3627      1.00000
    289      -5.3369      1.00000
    290      -5.3218      1.00000
    291      -5.3073      1.00000
    292      -5.2833      1.00000
    293      -5.2634      1.00000
    294      -5.2473      1.00000
    295      -5.2266      1.00000
    296      -5.1845      1.00000
    297      -5.1025      1.00000
    298      -5.0585      1.00000
    299      -5.0284      1.00000
    300      -4.9894      1.00000
    301      -4.9267      1.00000
    302      -4.8588      1.00000
    303      -4.8094      1.00000
    304      -4.7682      1.00000
    305      -4.7449      1.00000
    306      -4.6903      1.00000
    307      -4.6641      1.00000
    308      -4.6063      1.00000
    309      -4.5546      1.00000
    310      -4.5117      1.00000
    311      -4.4973      1.00000
    312      -4.4677      1.00000
    313      -4.4490      1.00000
    314      -4.4345      1.00000
    315      -4.3787      1.00000
    316      -4.3754      1.00000
    317      -4.3585      1.00000
    318      -4.3412      1.00000
    319      -4.3117      1.00000
    320      -4.2588      1.00000
    321      -4.2121      1.00000
    322      -4.1905      1.00000
    323      -4.1648      1.00000
    324      -4.1294      1.00000
    325      -4.0945      1.00000
    326      -4.0670      1.00000
    327      -4.0463      1.00000
    328      -3.9884      1.00000
    329      -3.9629      1.00000
    330      -3.9300      1.00000
    331      -3.9219      1.00000
    332      -3.9003      1.00000
    333      -3.8953      1.00000
    334      -3.8753      1.00000
    335      -3.8424      1.00000
    336      -3.8259      1.00000
    337      -3.8037      1.00000
    338      -3.7949      1.00000
    339      -3.7225      1.00000
    340      -3.7171      1.00000
    341      -3.7015      1.00000
    342      -3.6598      1.00000
    343      -3.6228      1.00000
    344      -3.6072      1.00000
    345      -3.5398      1.00000
    346      -3.4904      1.00000
    347      -3.4515      1.00000
    348      -3.4088      1.00000
    349      -3.3328      1.00000
    350      -3.2182      1.00000
    351      -3.1877      1.00000
    352      -3.1593      1.00000
    353      -3.1441      1.00000
    354      -3.0990      1.00000
    355      -3.0742      1.00000
    356      -3.0618      1.00000
    357      -3.0036      1.00000
    358      -2.9376      1.00000
    359      -2.8792      1.00000
    360      -2.8722      1.00000
    361      -2.7938      1.00000
    362      -2.7549      1.00000
    363      -2.6993      1.00000
    364      -2.5971      1.00000
    365      -2.5671      1.00000
    366      -2.5461      1.00000
    367      -2.4906      1.00000
    368      -2.4724      1.00000
    369      -2.4288      1.00000
    370      -2.4011      1.00000
    371      -2.2275      1.00000
    372      -2.2060      1.00000
    373      -2.1546      1.00000
    374      -2.0230      1.00000
    375      -1.8797      1.00000
    376      -1.8051      1.00000
    377      -1.6872      1.00000
    378      -1.5140      1.00000
    379      -1.4180      1.00000
    380      -1.1480      1.00000
    381      -0.8201      1.00000
    382      -0.7963      1.00000
    383      -0.7674      1.00000
    384      -0.5810      1.00000
    385      -0.3931      1.00000
    386       1.7790      0.00000
    387       3.3789      0.00000
    388       4.0698      0.00000
    389       4.2174      0.00000
    390       4.3240      0.00000
    391       4.5224      0.00000
    392       4.7022      0.00000
    393       4.7664      0.00000
    394       4.9616      0.00000
    395       5.0770      0.00000
    396       5.1851      0.00000
    397       5.2976      0.00000
    398       5.3141      0.00000
    399       5.3581      0.00000
    400       5.4018      0.00000
    401       5.4801      0.00000
    402       5.5426      0.00000
    403       5.5723      0.00000
    404       5.6617      0.00000
    405       5.6776      0.00000
    406       5.7093      0.00000
    407       5.7574      0.00000
    408       5.8607      0.00000
    409       5.9390      0.00000
    410       5.9543      0.00000
    411       6.0467      0.00000
    412       6.0661      0.00000
    413       6.1086      0.00000
    414       6.1233      0.00000
    415       6.1488      0.00000
    416       6.1955      0.00000
    417       6.2122      0.00000
    418       6.3051      0.00000
    419       6.3742      0.00000
    420       6.4107      0.00000
    421       6.4392      0.00000
    422       6.4896      0.00000
    423       6.5392      0.00000
    424       6.5676      0.00000
    425       6.5773      0.00000
    426       6.6603      0.00000
    427       6.7508      0.00000
    428       6.8282      0.00000
    429       6.8651      0.00000
    430       6.9014      0.00000
    431       6.9088      0.00000
    432       6.9644      0.00000
    433       6.9773      0.00000
    434       7.0216      0.00000
    435       7.0525      0.00000
    436       7.0929      0.00000
    437       7.1155      0.00000
    438       7.1371      0.00000
    439       7.1942      0.00000
    440       7.2420      0.00000
    441       7.2674      0.00000
    442       7.3034      0.00000
    443       7.3088      0.00000
    444       7.3716      0.00000
    445       7.4169      0.00000
    446       7.4283      0.00000
    447       7.4670      0.00000
    448       7.4775      0.00000
    449       7.4959      0.00000
    450       7.5500      0.00000
    451       7.5635      0.00000
    452       7.5954      0.00000
    453       7.6045      0.00000
    454       7.6462      0.00000
    455       7.6674      0.00000
    456       7.7064      0.00000
    457       7.7320      0.00000
    458       7.7600      0.00000
    459       7.7947      0.00000
    460       7.8132      0.00000
    461       7.8398      0.00000
    462       7.8543      0.00000
    463       7.8854      0.00000
    464       7.9292      0.00000
    465       7.9451      0.00000
    466       7.9841      0.00000
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    468       8.0634      0.00000
    469       8.0984      0.00000
    470       8.1066      0.00000
    471       8.1170      0.00000
    472       8.1535      0.00000
    473       8.1987      0.00000
    474       8.2067      0.00000
    475       8.2152      0.00000
    476       8.2462      0.00000
    477       8.2688      0.00000
    478       8.3239      0.00000
    479       8.3553      0.00000
    480       8.3928      0.00000
    481       8.4110      0.00000
    482       8.4466      0.00000
    483       8.4828      0.00000
    484       8.4973      0.00000
    485       8.5494      0.00000
    486       8.5561      0.00000
    487       8.6482      0.00000
    488       8.6778      0.00000
    489       8.6955      0.00000
    490       8.7157      0.00000
    491       8.7882      0.00000
    492       8.7959      0.00000
    493       8.8207      0.00000
    494       8.8567      0.00000
    495       8.8973      0.00000
    496       8.9086      0.00000
    497       8.9679      0.00000
    498       8.9931      0.00000
    499       9.0218      0.00000
    500       9.0519      0.00000
    501       9.0882      0.00000
    502       9.1343      0.00000
    503       9.1753      0.00000
    504       9.1843      0.00000
    505       9.2106      0.00000
    506       9.2307      0.00000
    507       9.2819      0.00000
    508       9.3481      0.00000
    509       9.3828      0.00000
    510       9.4263      0.00000
    511       9.4440      0.00000
    512       9.4969      0.00000
    513       9.5052      0.00000
    514       9.5654      0.00000
    515       9.5854      0.00000
    516       9.6310      0.00000
    517       9.6595      0.00000
    518       9.6974      0.00000
    519       9.7125      0.00000
    520       9.7990      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
-79.895  16.158 -16.356   0.033   0.026  -0.060   0.028   0.022
 16.158   3.725  -6.569  -0.000   0.004   0.001   0.002   0.005
-16.356  -6.569  15.449   0.001  -0.001  -0.003   0.003   0.004
  0.033  -0.000   0.001 -73.598  -0.000  -0.028 -64.162   0.002
  0.026   0.004  -0.001  -0.000 -73.534   0.001   0.002 -64.106
 -0.060   0.001  -0.003  -0.028   0.001 -73.574  -0.027  -0.002
  0.028   0.002   0.003 -64.162   0.002  -0.027 -55.989   0.004
  0.022   0.005   0.004   0.002 -64.106  -0.002   0.004 -55.941
 -0.052  -0.001  -0.004  -0.027  -0.002 -64.139  -0.025  -0.005
 -0.002  -0.014   0.029   8.360  -0.017   0.006   4.827  -0.021
 -0.019  -0.019   0.049  -0.017   8.380   0.027  -0.021   4.842
 -0.003   0.021  -0.038   0.006   0.027   8.356   0.013   0.034
 -0.035  -0.005  -0.016  -0.041   0.005   0.020  -0.039   0.002
  0.004   0.009   0.006   0.011   0.019   0.005   0.011   0.018
  0.032  -0.005   0.001  -0.014   0.017   0.026  -0.013   0.015
 -0.005  -0.014  -0.012   0.005  -0.038   0.006   0.002  -0.036
  0.015   0.002   0.011  -0.023  -0.003  -0.042  -0.019  -0.001
 -0.001  -0.003   0.078   0.020  -0.011   0.002   0.017  -0.008
  0.023  -0.002  -0.059   0.001  -0.007  -0.011   0.003  -0.005
 -0.031   0.003   0.010   0.007  -0.009  -0.015   0.006  -0.004
 -0.039   0.002   0.096  -0.011   0.016   0.015  -0.008   0.013
  0.003   0.002  -0.041   0.021   0.007   0.021   0.016   0.005
  0.026   0.029  -0.020   0.007   0.012  -0.023   0.011   0.013
 -0.041  -0.022   0.014  -0.015  -0.008   0.012  -0.018  -0.011
  0.026   0.002   0.004   0.002  -0.007  -0.002   0.004  -0.009
  0.065   0.037  -0.022   0.012   0.009  -0.033   0.013   0.014
 -0.013  -0.015   0.010  -0.011  -0.009   0.006  -0.009  -0.009
  0.007   0.001  -0.021   0.004  -0.002  -0.009   0.002  -0.002
 -0.006   0.000   0.020  -0.008  -0.007   0.003  -0.005  -0.004
  0.000  -0.000  -0.003   0.003   0.008   0.004   0.003   0.005
 -0.004  -0.000   0.014  -0.004   0.003   0.007  -0.003   0.004
 -0.001   0.000   0.004   0.004  -0.011  -0.000   0.003  -0.007
  0.004   0.000  -0.012  -0.008   0.003  -0.009  -0.006   0.002
  0.000   0.000  -0.001   0.012  -0.000   0.005   0.008  -0.000
 -0.006  -0.009  -0.003  -0.002   0.016   0.009  -0.004   0.013
 -0.000   0.007   0.007   0.002   0.002   0.017   0.006   0.006
  0.002  -0.000  -0.003  -0.014  -0.009  -0.014  -0.012  -0.012
  0.001   0.006   0.003   0.000  -0.027   0.001   0.002  -0.022
 -0.003   0.000   0.004  -0.014   0.013  -0.002  -0.013   0.017
 -0.001  -0.005  -0.002   0.022   0.000   0.005   0.022  -0.002
  0.000  -0.000  -0.001  -0.031   0.001  -0.013  -0.031   0.001
 pseudopotential strength for first ion, spin component:           2
-79.866  16.127 -16.363   0.046   0.043  -0.085   0.041   0.039
 16.127   3.743  -6.510  -0.007  -0.004   0.013  -0.006  -0.004
-16.363  -6.510  15.811   0.030   0.038  -0.050   0.017   0.022
  0.046  -0.007   0.030 -73.510  -0.002  -0.012 -64.094   0.004
  0.043  -0.004   0.038  -0.002 -73.470   0.004   0.004 -64.056
 -0.085   0.013  -0.050  -0.012   0.004 -73.505  -0.017  -0.005
  0.041  -0.006   0.017 -64.094   0.004  -0.017 -55.934   0.007
  0.039  -0.004   0.022   0.004 -64.056  -0.005   0.007 -55.900
 -0.075   0.012  -0.029  -0.017  -0.005 -64.081  -0.020  -0.011
  0.032  -0.003  -0.027   8.405  -0.053   0.069   4.875  -0.059
  0.026  -0.006  -0.030  -0.053   8.390   0.090  -0.059   4.856
 -0.061   0.003   0.042   0.069   0.090   8.328   0.077   0.099
 -0.018  -0.035   0.044  -0.053  -0.009   0.039  -0.044  -0.008
  0.003   0.027  -0.031   0.017   0.028  -0.009   0.013   0.023
  0.022  -0.006   0.004  -0.015   0.013   0.029  -0.012   0.010
 -0.003  -0.045   0.052  -0.009  -0.055   0.029  -0.008  -0.045
  0.006   0.020  -0.024  -0.014   0.006  -0.052  -0.011   0.005
 -0.044   0.018   0.089   0.043   0.009  -0.030   0.039   0.006
  0.041  -0.014  -0.068  -0.013  -0.024   0.009  -0.013  -0.021
 -0.026   0.004   0.015   0.011  -0.010  -0.021   0.010  -0.011
 -0.070   0.023   0.113   0.009   0.047  -0.024   0.006   0.041
  0.028  -0.010  -0.049   0.013  -0.005   0.042   0.014  -0.003
  0.104   0.050  -0.034  -0.052  -0.011   0.035  -0.047  -0.011
 -0.083  -0.037   0.025   0.030   0.034  -0.011   0.028   0.031
  0.025   0.004  -0.002  -0.014   0.029   0.025  -0.012   0.026
  0.139   0.062  -0.043  -0.011  -0.060   0.041  -0.011  -0.055
 -0.059  -0.027   0.019  -0.023   0.006  -0.051  -0.021   0.006
  0.003   0.002   0.003   0.018   0.011  -0.034   0.013   0.008
 -0.000  -0.002  -0.013  -0.028  -0.030   0.030  -0.019  -0.022
 -0.001   0.000   0.004   0.005   0.016   0.001   0.005   0.011
 -0.001  -0.001  -0.005  -0.015  -0.008   0.024  -0.010  -0.004
  0.001  -0.000  -0.008   0.001  -0.026   0.004   0.001  -0.019
  0.001   0.001   0.006  -0.003   0.016  -0.027  -0.002   0.011
  0.000   0.000   0.000   0.018   0.000   0.009   0.013   0.000
 -0.009   0.003   0.001  -0.036  -0.035   0.067  -0.038  -0.032
  0.004  -0.010  -0.003   0.046   0.064  -0.069   0.053   0.067
  0.001   0.003   0.001  -0.018  -0.019   0.008  -0.017  -0.025
  0.004  -0.004  -0.000   0.027   0.014  -0.045   0.030   0.015
 -0.001  -0.005  -0.001   0.008   0.031  -0.027   0.005   0.041
 -0.003   0.004   0.001  -0.015  -0.032   0.043  -0.009  -0.034
 -0.000   0.000  -0.000  -0.017  -0.001  -0.005  -0.025  -0.001
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.002   0.005   0.001   0.001  -0.002  -0.001  -0.001   0.002  -0.000  -0.001   0.001   0.001  -0.001   0.000   0.001
  0.002   1.200  -0.000   0.017   0.093   0.022  -0.019  -0.100  -0.023   0.002   0.004  -0.002   0.202  -0.152   0.009   0.249
  0.005  -0.000   0.000  -0.002  -0.002   0.003   0.002   0.002  -0.003  -0.000  -0.000   0.000  -0.001   0.000  -0.000  -0.001
  0.001   0.017  -0.002   2.396   0.338  -0.457  -0.437  -0.362   0.491   0.014   0.009  -0.013  -0.057   0.051  -0.033  -0.007
  0.001   0.093  -0.002   0.338   2.560  -0.538  -0.362  -0.612   0.576   0.009   0.018  -0.015   0.005   0.029   0.042  -0.041
 -0.002   0.022   0.003  -0.457  -0.538   2.864   0.491   0.576  -0.939  -0.013  -0.015   0.026   0.080  -0.009   0.052   0.078
 -0.001  -0.019   0.002  -0.437  -0.362   0.491   0.485   0.387  -0.526  -0.013  -0.010   0.014   0.062  -0.056   0.036   0.008
 -0.001  -0.100   0.002  -0.362  -0.612   0.576   0.387   0.671  -0.616  -0.010  -0.018   0.016  -0.005  -0.032  -0.046   0.045
  0.002  -0.023  -0.003   0.491   0.576  -0.939  -0.526  -0.616   1.023   0.014   0.016  -0.027  -0.087   0.010  -0.057  -0.085
 -0.000   0.002  -0.000   0.014   0.009  -0.013  -0.013  -0.010   0.014   0.000   0.000  -0.000  -0.001   0.001  -0.001  -0.001
 -0.001   0.004  -0.000   0.009   0.018  -0.015  -0.010  -0.018   0.016   0.000   0.000  -0.000  -0.000   0.001   0.000  -0.001
  0.001  -0.002   0.000  -0.013  -0.015   0.026   0.014   0.016  -0.027  -0.000  -0.000   0.001   0.003  -0.001   0.001   0.002
  0.001   0.202  -0.001  -0.057   0.005   0.080   0.062  -0.005  -0.087  -0.001  -0.000   0.003   1.947   0.032  -0.000  -0.054
 -0.001  -0.152   0.000   0.051   0.029  -0.009  -0.056  -0.032   0.010   0.001   0.001  -0.001   0.032   1.977   0.001   0.037
  0.000   0.009  -0.000  -0.033   0.042   0.052   0.036  -0.046  -0.057  -0.001   0.000   0.001  -0.000   0.001   2.001  -0.004
  0.001   0.249  -0.001  -0.007  -0.041   0.078   0.008   0.045  -0.085  -0.001  -0.001   0.002  -0.054   0.037  -0.004   1.935
 -0.000  -0.104   0.000   0.008   0.006  -0.053  -0.009  -0.007   0.057   0.001   0.000  -0.001   0.025  -0.015  -0.001   0.034
  0.001  -0.028  -0.000   0.033   0.027  -0.048  -0.036  -0.029   0.052   0.001   0.001  -0.001  -0.004  -0.003  -0.003   0.006
 -0.001   0.024   0.000  -0.024  -0.026   0.028   0.027   0.028  -0.030  -0.001  -0.001   0.001  -0.003  -0.010  -0.001  -0.004
  0.000  -0.009  -0.000   0.008  -0.005  -0.014  -0.009   0.006   0.016   0.000  -0.000  -0.000  -0.003  -0.001  -0.016   0.002
  0.001  -0.038  -0.000   0.028   0.044  -0.056  -0.030  -0.048   0.061   0.001   0.001  -0.001   0.006  -0.004   0.002  -0.006
 -0.000   0.015   0.000  -0.010  -0.016   0.032   0.010   0.017  -0.035  -0.000  -0.000   0.001  -0.003   0.003   0.002  -0.003
  0.000  -0.004  -0.000   0.005   0.004  -0.007  -0.005  -0.004   0.007   0.000   0.000  -0.000   0.002  -0.000  -0.000   0.001
 -0.000   0.003   0.000  -0.004  -0.004   0.004   0.004   0.004  -0.004  -0.000  -0.000   0.000  -0.000   0.002  -0.000  -0.001
  0.000  -0.001  -0.000   0.001  -0.001  -0.002  -0.001   0.001   0.002   0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.000
  0.000  -0.005  -0.000   0.004   0.006  -0.008  -0.004  -0.007   0.009   0.000   0.000  -0.000   0.001  -0.001   0.000   0.002
 -0.000   0.002   0.000  -0.001  -0.002   0.005   0.001   0.002  -0.005  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.001
 -0.001   0.007   0.000  -0.018  -0.015   0.031   0.016   0.015  -0.027  -0.000  -0.000   0.001  -0.004   0.002   0.003  -0.003
  0.001  -0.011  -0.000   0.026   0.028  -0.034  -0.022  -0.025   0.032   0.001   0.001  -0.001   0.004  -0.003   0.000   0.003
 -0.000   0.002   0.000  -0.002  -0.012   0.001   0.002   0.008  -0.002  -0.000  -0.000   0.000  -0.001   0.002  -0.000   0.001
  0.001  -0.007  -0.000   0.017   0.017  -0.027  -0.015  -0.016   0.024   0.000   0.000  -0.001   0.001  -0.002   0.002   0.003
  0.000  -0.003  -0.000   0.001   0.019  -0.003  -0.002  -0.014   0.004   0.000   0.000  -0.000   0.002   0.001   0.001   0.001
 -0.001   0.005   0.000  -0.004  -0.016   0.025   0.007   0.014  -0.021  -0.000  -0.000   0.001  -0.003  -0.000  -0.000  -0.003
 -0.000  -0.000   0.000  -0.009  -0.001  -0.004   0.005   0.001   0.002  -0.000  -0.000  -0.000  -0.000  -0.002   0.000  -0.001
 -0.000   0.000   0.000  -0.002  -0.001   0.003   0.001   0.001  -0.002  -0.000  -0.000   0.000  -0.001   0.000   0.000  -0.000
  0.000  -0.001  -0.000   0.003   0.003  -0.003  -0.001  -0.001   0.002   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000   0.000   0.000  -0.002  -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   0.002   0.002  -0.003  -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   0.003   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  -0.002   0.003   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  -0.002  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000
 total augmentation occupancy for first ion, spin component:           2
 -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   0.493  -0.001   0.271   0.369  -0.404  -0.295  -0.402   0.441   0.008   0.011  -0.012  -0.128   0.083  -0.009  -0.143
 -0.000  -0.001   0.000  -0.000  -0.001   0.001   0.001   0.001  -0.001  -0.000  -0.000   0.000   0.001  -0.001   0.000   0.001
  0.001   0.271  -0.000   0.144   0.168  -0.190  -0.155  -0.185   0.210   0.005   0.005  -0.006  -0.097   0.077  -0.024  -0.045
  0.001   0.369  -0.001   0.168   0.249  -0.254  -0.185  -0.270   0.280   0.005   0.008  -0.008  -0.056   0.069   0.049  -0.112
 -0.001  -0.404   0.001  -0.190  -0.254   0.306   0.210   0.280  -0.336  -0.006  -0.008   0.009   0.104  -0.042   0.036   0.127
 -0.001  -0.295   0.001  -0.155  -0.185   0.210   0.166   0.203  -0.232  -0.005  -0.006   0.007   0.106  -0.084   0.026   0.050
 -0.001  -0.402   0.001  -0.185  -0.270   0.280   0.203   0.294  -0.308  -0.006  -0.008   0.009   0.061  -0.076  -0.053   0.122
  0.001   0.441  -0.001   0.210   0.280  -0.336  -0.232  -0.308   0.367   0.007   0.009  -0.011  -0.113   0.045  -0.039  -0.138
  0.000   0.008  -0.000   0.005   0.005  -0.006  -0.005  -0.006   0.007   0.000   0.000  -0.000  -0.004   0.003  -0.001  -0.002
  0.000   0.011  -0.000   0.005   0.008  -0.008  -0.006  -0.008   0.009   0.000   0.000  -0.000  -0.002   0.003   0.002  -0.004
 -0.000  -0.012   0.000  -0.006  -0.008   0.009   0.007   0.009  -0.011  -0.000  -0.000   0.000   0.004  -0.001   0.001   0.005
 -0.000  -0.128   0.001  -0.097  -0.056   0.104   0.106   0.061  -0.113  -0.004  -0.002   0.004   0.024  -0.018  -0.002   0.034
  0.000   0.083  -0.001   0.077   0.069  -0.042  -0.084  -0.076   0.045   0.003   0.003  -0.001  -0.018   0.008  -0.001  -0.023
 -0.000  -0.009   0.000  -0.024   0.049   0.036   0.026  -0.053  -0.039  -0.001   0.002   0.001  -0.002  -0.001  -0.008   0.002
 -0.000  -0.143   0.001  -0.045  -0.112   0.127   0.050   0.122  -0.138  -0.002  -0.004   0.005   0.034  -0.023   0.002   0.033
  0.000   0.074  -0.001  -0.010   0.035  -0.092   0.011  -0.038   0.100  -0.000   0.001  -0.003  -0.017   0.014   0.000  -0.016
 -0.000   0.008  -0.000   0.004   0.005  -0.006  -0.004  -0.005   0.006   0.000   0.000  -0.000   0.002   0.000   0.003  -0.004
  0.000  -0.004   0.000  -0.002  -0.003   0.003   0.002   0.003  -0.003  -0.000  -0.000   0.000   0.000   0.003   0.001   0.002
  0.000   0.001  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.003   0.001   0.007  -0.002
 -0.000   0.008  -0.000   0.004   0.005  -0.006  -0.004  -0.005   0.006   0.000   0.000  -0.000  -0.004   0.002  -0.002   0.002
  0.000  -0.006   0.000  -0.002  -0.003   0.004   0.003   0.004  -0.004  -0.000  -0.000   0.000   0.003  -0.004  -0.001  -0.000
  0.000   0.001  -0.000   0.000   0.000  -0.000  -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   0.001   0.000  -0.000   0.001
  0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   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   0.001   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   0.001
 -0.001  -0.006   0.000  -0.002  -0.004   0.003   0.004   0.004  -0.006  -0.000  -0.000   0.000   0.008  -0.002   0.001   0.003
  0.002   0.007  -0.000   0.002   0.003  -0.005  -0.004  -0.006   0.007   0.000   0.000  -0.000  -0.007   0.007  -0.000  -0.006
 -0.000  -0.001  -0.000  -0.000   0.001   0.001   0.000   0.001  -0.000  -0.000  -0.000   0.000  -0.001  -0.005  -0.004   0.001
  0.001   0.006  -0.000   0.003   0.004  -0.004  -0.004  -0.005   0.006   0.000   0.000  -0.000  -0.003   0.004  -0.006  -0.006
  0.001   0.001   0.000   0.001  -0.001  -0.002  -0.001  -0.002   0.001   0.000   0.000  -0.000   0.001   0.001   0.006  -0.006
 -0.001  -0.004   0.000  -0.004  -0.002   0.002   0.002   0.004  -0.004  -0.000  -0.000   0.000   0.001   0.002   0.000   0.007
 -0.000  -0.000   0.000   0.002  -0.000   0.002   0.001   0.000  -0.000  -0.000  -0.000   0.000   0.004  -0.001   0.000  -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   0.001  -0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.001   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   0.000
  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  -0.001  -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   0.001  -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   0.001
 -0.000  -0.000   0.000   0.001  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.001  -0.000   0.000  -0.000


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


    FORLOC:  cpu time      0.0065: real time      0.0065
    FORNL :  cpu time      0.2731: real time      0.2738
    STRESS:  cpu time      2.8532: real time      2.8599
    FORCOR:  cpu time      0.4382: real time      0.4392
    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   999.64247   999.64247   999.64247
  Ewald    2344.59007   -19.37422 -5561.15453  -147.85671   538.68236 -1714.40108
  Hartree 25109.52744 23086.29008 18202.55556  -198.09894   507.15395 -1657.05334
  E(xc)   -4579.34819 -4579.35155 -4578.24349    -0.57506     0.35299    -0.30795
  Local  -42842.29798-38460.91675-28036.66519   347.11731 -1046.22877  3368.05085
  n-local   444.12193   430.82962   421.84423     9.04623    -5.43315     3.41979
  augment  3755.13343  3756.22035  3758.29145    -0.57831    -0.26963     0.89652
  Kinetic 14768.51853 14786.29417 14794.10603    -8.97160     5.77747    -0.33890
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.11230    -0.36585     0.37651     0.08292     0.03522     0.26590
  in kB      -0.07857    -0.25598     0.26344     0.05802     0.02465     0.18605
  external pressure =       -0.02 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2289.86
      direct lattice vectors                 reciprocal lattice vectors
    13.688250996  0.217890352  0.050397309     0.072401743  0.041055107  0.000024932
    -6.655162418 11.736609389 -0.096134654    -0.001346403  0.084444918  0.000598631
     0.051456466 -0.099323601 14.126666768    -0.000267458  0.000428198  0.070792092

  length of vectors
    13.690077846 13.492532329 14.127109645     0.083231814  0.084457773  0.070793892


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.305E+03 0.222E+03 0.401E+02   0.305E+03 -.223E+03 -.449E+02   -.490E+00 0.123E+01 0.475E+01
   -.176E+02 0.388E+03 0.309E+03   0.106E+02 -.387E+03 -.308E+03   0.695E+01 -.522E+00 -.153E+01
   -.637E+02 -.234E+03 -.187E+03   0.629E+02 0.246E+03 0.189E+03   0.757E+00 -.118E+02 -.208E+01
   -.314E+03 -.158E+03 0.249E+03   0.315E+03 0.162E+03 -.248E+03   -.160E+01 -.374E+01 -.120E+01
   0.175E+03 0.213E+03 -.178E+03   -.172E+03 -.215E+03 0.175E+03   -.339E+01 0.144E+01 0.347E+01
   0.914E+02 -.585E+03 -.317E+03   -.937E+02 0.589E+03 0.318E+03   0.230E+01 -.423E+01 -.169E+01
   -.253E+03 -.136E+03 0.210E+03   0.255E+03 0.138E+03 -.212E+03   -.206E+01 -.170E+01 0.161E+01
   0.614E+01 0.336E+03 0.279E+03   -.161E+02 -.328E+03 -.270E+03   0.100E+02 -.807E+01 -.867E+01
   0.495E+02 0.309E+03 0.193E+03   -.491E+02 -.307E+03 -.191E+03   -.397E+00 -.170E+01 -.211E+01
   -.140E+03 -.229E+03 0.148E+03   0.138E+03 0.223E+03 -.150E+03   0.207E+01 0.606E+01 0.155E+01
   0.304E+02 0.277E+03 0.142E+03   -.184E+02 -.279E+03 -.144E+03   -.120E+02 0.251E+01 0.127E+01
   -.198E+03 -.424E+02 -.254E+03   0.206E+03 0.355E+02 0.252E+03   -.810E+01 0.692E+01 0.165E+01
   -.202E+01 -.281E+03 -.155E+03   -.336E+01 0.277E+03 0.155E+03   0.538E+01 0.362E+01 -.452E+00
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 -----------------------------------------------------------------------------------------------
   -.310E+01 -.220E+01 0.959E+01   -.227E-12 -.163E-11 -.102E-11   0.332E+01 0.217E+01 -.977E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.06649      7.97919      9.83481         0.021966     -0.017266     -0.012119
     -1.35783      5.19973      7.71660        -0.017559     -0.012975     -0.033274
     12.11255      2.90896      1.48302        -0.044515     -0.001377     -0.020557
      3.12330      7.82905      7.89859         0.005939      0.005122      0.013469
      3.98224      3.97518      6.25292        -0.050019      0.012766     -0.126106
     -1.30038     10.48122     10.91213         0.008339     -0.004323     -0.008380
      8.42353      6.72229      3.12646         0.012181     -0.000630     -0.018257
      8.34447      1.52807      3.11896         0.045650      0.034318      0.018022
      8.55897      9.13361     12.81207        -0.011755      0.021930      0.027611
     -3.79840     11.53156     12.71188         0.001450     -0.031182      0.002943
      5.50340      8.92180     12.66027         0.008182     -0.023318     -0.020138
      8.49416      9.32096      1.71409         0.003484      0.012630     -0.016843
      1.62266      2.83949      1.56930        -0.006956      0.013159      0.025294
     -1.43770      2.63260     12.58965        -0.009615     -0.024767      0.000738
      9.83896      4.19742      3.23748         0.012462      0.002827      0.006178
      5.36697      1.39437      3.00334        -0.000196      0.029503      0.003821
      1.60466      5.14082     10.95427        -0.014170      0.010609      0.016389
      8.60174      1.30110      6.15835         0.011661     -0.007658     -0.001550
     -1.34578     10.55823      7.77756         0.007406     -0.025499      0.000932
      5.46042      6.80381      3.17846        -0.009829      0.002041      0.008907
      1.76256     10.61935     10.94083        -0.015882      0.013044      0.001194
     -2.79918      7.83718     10.79439        -0.039806      0.004056      0.001409
      8.49078      6.53675      6.32900        -0.001387     -0.006159      0.014315
     -1.48310      5.06383     10.86678        -0.030691     -0.032933     -0.001500
      5.50704      1.42629      6.25277         0.013022      0.010163      0.056757
      5.47704      6.64843      6.42274         0.000081     -0.057168      0.082484
     -2.88147      7.80891      7.60250        -0.004499     -0.025470     -0.049102
      3.83013      4.12507      3.09200         0.031150      0.042273      0.041812
      3.18891      7.82193     11.04135        -0.022050     -0.018382      0.024006
     10.10338      4.06394      6.39062         0.003937     -0.010817      0.036704
      2.94773      0.11729      1.83137        -0.049147     -0.017652      0.018566
      1.66619      5.16803      7.74746        -0.004259     -0.059142     -0.076684
      1.80944     10.50675      7.74536        -0.020608      0.051285     -0.078365
      1.81161      2.64422     12.62333        -0.042275     -0.038776     -0.053173
      5.25933      9.33335      1.57699         0.041446      0.015107      0.080155
      4.18654     11.74828     12.38981         0.043624      0.110527      0.026510
     10.72957      0.29892      1.38915        -0.061425      0.039154      0.014548
     11.97430      1.15450      1.43608         0.016349      0.014107     -0.007731
     -1.33272      8.80044     10.84939         0.012207     -0.015982      0.007443
     -0.06669      5.32182     11.36347         0.017731      0.004052      0.005402
     -1.87246      6.63294      7.18682        -0.007376     -0.004856     -0.001559
      2.22337      6.55676      7.35189         0.004349      0.023393     -0.027799
      6.93951      1.65710      6.71603        -0.000969     -0.002300     -0.002254
      5.01313     10.52610     12.11107         0.016349     -0.038283     -0.005498
      6.69821      9.72990      1.67800        -0.041086      0.001660      0.006103
     -5.19495     10.53768     12.67163         0.000710     -0.035851     -0.001050
      8.49696      3.10173      3.22767         0.004571      0.023805     -0.003778
      4.88636      5.22705      6.76608         0.045148      0.069599      0.014390
      4.72143      3.01138      2.59289         0.050917     -0.054339     -0.027959
      2.37055      9.03087     11.42408        -0.024106      0.010803     -0.001063
      0.36034     10.31323      7.36958         0.038382     -0.009845     -0.001844
      9.18533      5.07892      7.08112         0.002099      0.036879     -0.005183
      0.28585      2.55112     12.50974         0.048110      0.003522     -0.001272
      2.14689      1.35235      2.27257         0.002532     -0.013063     -0.010179
      6.95077      6.53374      2.45079        -0.013339     -0.007277     -0.002605
     11.19792      3.31979      2.68289        -0.010324      0.001685      0.004913
     -2.41090     10.97200     11.90844        -0.009436     -0.030715      0.000053
     -1.98362      3.70889     11.31030         0.001977      0.024789     -0.014118
     -2.16764      3.96285      7.06500         0.006656      0.025371     -0.000419
      4.58099      7.64673      7.20511         0.010463     -0.000557     -0.007411
      4.88112      0.17294      6.81729         0.005901      0.009113      0.002235
      4.56157      7.83467     11.64597         0.009935     -0.010158      0.029130
      4.77540      8.34025      2.61642         0.016065      0.011417     -0.004253
      4.27391      0.12591      2.60636         0.023618      0.000420      0.005150
     -4.13186      7.62824      6.76480        -0.006919     -0.001240      0.002332
      2.29987      3.78387     11.71297        -0.007203      0.016511     -0.005777
      2.41046      4.04320      2.59853        -0.095029     -0.024168     -0.052932
      2.88084     11.77606     11.63844        -0.045279     -0.004986     -0.018898
      8.82807      8.26756      3.01335         0.001299     -0.008646      0.014984
      2.46780     11.64247      6.99949        -0.008048     -0.023479      0.015799
      2.49086      4.13499      6.94282        -0.059644      0.037373      0.045208
     -4.12731      8.35210     11.64191         0.046360     -0.011000     -0.038192
      9.51777      0.87197      2.05325         0.036515     -0.011465     -0.019168
     -0.05075      2.98310      1.67122         0.063647      0.012102      0.004780
      0.17550     10.90843     11.38631         0.000112     -0.021532      0.003546
     -2.40695      6.17145     11.25350        -0.015481      0.002076     -0.002472
      0.22450      5.04821      7.22398         0.030777      0.010420     -0.004301
      2.55086      9.18715      7.27532         0.004750      0.008045      0.011502
      4.64132      2.63445      6.83812         0.018836     -0.048195      0.012123
      7.10117      8.51647     12.49011        -0.012359      0.016012     -0.000092
      4.37262     10.65544      1.95102         0.011028     -0.019445      0.006557
      2.45205      1.37385     12.13057        -0.000061      0.026945      0.010035
      9.51432      5.71105      2.52615        -0.010394     -0.001639      0.024545
      6.85019      6.74241      7.02191        -0.025674     -0.006054     -0.022882
      6.95604      1.09997      2.46641        -0.028639     -0.024541     -0.004972
     -2.19116      9.10634      7.24695        -0.003635     -0.017121     -0.016116
      2.48275      6.54270     11.41444         0.001526      0.036846     -0.008922
      4.36189      5.50363      2.81426         0.014328      0.023572     -0.018911
     11.62668      1.26199     12.24980        -0.024527     -0.036476      0.010856
     -4.50020     10.63297      2.12340         0.025606      0.036627     -0.007533
      9.62652      2.64447      6.64340         0.010394      0.012744      0.008098
     11.58339      3.35974      0.04263         0.004652     -0.008409      0.022345
     -1.57178     10.97633      9.39404         0.001575     -0.025333     -0.009129
     -1.38851      4.98794      9.29654        -0.003261      0.000594      0.023898
      3.41300      7.80215      9.47119         0.006249      0.000425     -0.017392
      5.37570      1.51917      4.76381        -0.006703     -0.016138     -0.028034
      4.80414      8.94646      0.18304        -0.015964      0.004644     -0.033938
      3.26191      0.21442      0.35073         0.004792      0.003057     -0.023182
     10.34891      4.40289      4.95862        -0.000837      0.004339     -0.033528
      5.31918      6.91926      4.96248         0.004280      0.007570     -0.062788
     -3.18221      7.63322      9.06443        -0.009988      0.008274      0.045006
      1.79484      4.87864      9.20393        -0.006762     -0.019085      0.025226
      3.75554      3.98760      4.68062         0.017541     -0.006801      0.130528
      3.71375     11.65852     13.93501         0.023571     -0.008087     -0.002382
     -4.72105      8.57567      0.11642        -0.010169      0.015621     -0.003486
      8.65002      0.82127      4.52855        -0.000215     -0.004059     -0.019869
      2.07422     10.65057      9.22089         0.010791      0.007924      0.035810
      2.22067      2.98557     14.05492         0.011661      0.006789      0.032376
      8.20057      6.33324      4.69863         0.003734     -0.003018      0.013783
 -----------------------------------------------------------------------------------
    total drift:                                0.219922     -0.023404     -0.177937


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1004.02839354 eV

  energy  without entropy=    -1004.02839354  energy(sigma->0) =    -1004.02839354
 
 d Force = 0.1059778E-02[-0.377E-02, 0.589E-02]  d Energy = 0.9308935E-03 0.129E-03
 d Force =-0.9772311E+01[-0.979E+01,-0.976E+01]  d Ewald  =-0.9202525E+01-0.570E+00


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


    POTLOK:  cpu time      2.2061: real time      2.2113


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


 stress matrix after NEB project (eV)
     -0.11230      0.08317      0.26590
      0.08292     -0.36585      0.03487
      0.26653      0.03522      0.37651
  FORCES: max atom, RMS     0.136263    0.046945
  FORCE total and by dimension    0.490124    0.130528
  Stress total and by dimension    0.667995    0.376514
 Conjugate gradient step on ions:
 trial-energy change:   -0.000931  1 .order   -0.001043   -0.005940    0.003855
  (g-gl).g = 0.893E-02      g.g   = 0.105E-01  gl.gl    = 0.974E-02
 g(Force)  = 0.104E-01   g(Stress)= 0.105E-03 ortho     = 0.132E-02
 gamma     =   0.91692
 trial     =   0.50555
 opt step  =   0.29822  (harmonic =   0.30659) maximal distance =0.00161523
 next E    = -1004.029192   (d E  =  -0.00173)


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


    WAVPRE:  cpu time      0.0177: real time      0.0179
    FEWALD:  cpu time      0.0016: real time      0.0016
    GENKIN:  cpu time      0.0021: real time      0.0021

 real space projection operators:
  total allocation   :      47025.02 KBytes
  max/ min on nodes  :       1791.54       1011.67

    ORTHCH:  cpu time      0.1643: real time      0.1647
    POTLOK:  cpu time      2.2213: real time      2.2266
    EDDIAG:  cpu time      0.4924: real time      0.4936
     LOOP+:  cpu time    240.6601: real time    241.3112


--------------------------------------- Ionic step        7  -------------------------------------------




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


    TRIAL :  cpu time      2.7539: real time      2.7604
    CORREC:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      2.7618: real time      2.7683

 eigenvalue-minimisations  :  3030
 total energy-change (2. order) : 0.2055781E-02  (-0.7721986E-01)
 number of electron     770.9999902 magnetization       1.0000000
 augmentation part      164.1617460 magnetization       0.0629637

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.65046177
  Ewald energy   TEWEN  =     -3239.37019608
  -Hartree energ DENC   =    -66394.95012218
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.88681609
  PAW double counting   =     84696.27705902   -92130.72494352
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21722.07225447
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02633776 eV

  energy without entropy =    -1004.02633776  energy(sigma->0) =    -1004.02633776


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




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


    TRIAL :  cpu time      3.1359: real time      3.1433
    CORREC:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      3.1371: real time      3.1446

 eigenvalue-minimisations  :  3510
 total energy-change (2. order) :-0.2357013E-02  (-0.2357013E-02)
 number of electron     770.9999902 magnetization       1.0000000
 augmentation part      164.1617460 magnetization       0.0629637

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.65046177
  Ewald energy   TEWEN  =     -3239.37019608
  -Hartree energ DENC   =    -66394.95012218
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.88681609
  PAW double counting   =     84696.27705902   -92130.72494352
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21722.07461148
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02869477 eV

  energy without entropy =    -1004.02869477  energy(sigma->0) =    -1004.02869477


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




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


    TRIAL :  cpu time      3.5843: real time      3.5951
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.5852: real time      3.5964

 eigenvalue-minimisations  :  4000
 total energy-change (2. order) :-0.1638372E-03  (-0.1638383E-03)
 number of electron     770.9999902 magnetization       1.0000000
 augmentation part      164.1617460 magnetization       0.0629637

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.65046177
  Ewald energy   TEWEN  =     -3239.37019608
  -Hartree energ DENC   =    -66394.95012218
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.88681609
  PAW double counting   =     84696.27705902   -92130.72494352
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21722.07477532
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02885861 eV

  energy without entropy =    -1004.02885861  energy(sigma->0) =    -1004.02885861


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




--------------------------------------- Iteration      7(   4)  ---------------------------------------


    TRIAL :  cpu time      3.1186: real time      3.1274
    CORREC:  cpu time      0.0004: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      3.1196: real time      3.1288

 eigenvalue-minimisations  :  3710
 total energy-change (2. order) :-0.1820321E-04  (-0.1820276E-04)
 number of electron     770.9999902 magnetization       1.0000000
 augmentation part      164.1617460 magnetization       0.0629637

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.65046177
  Ewald energy   TEWEN  =     -3239.37019608
  -Hartree energ DENC   =    -66394.95012218
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.88681609
  PAW double counting   =     84696.27705902   -92130.72494352
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21722.07479352
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02887682 eV

  energy without entropy =    -1004.02887682  energy(sigma->0) =    -1004.02887682


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




--------------------------------------- Iteration      7(   5)  ---------------------------------------


    TRIAL :  cpu time      3.3708: real time      3.3803
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1453: real time      0.1456
    --------------------------------------------
      LOOP:  cpu time      3.5171: real time      3.5273

 eigenvalue-minimisations  :  3990
 total energy-change (2. order) :-0.2285553E-05  (-0.2285754E-05)
 number of electron     770.9999895 magnetization       1.0000000
 augmentation part      164.1629818 magnetization       0.0627139

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.65046177
  Ewald energy   TEWEN  =     -3239.37019608
  -Hartree energ DENC   =    -66394.95012218
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.88681609
  PAW double counting   =     84696.27705902   -92130.72494352
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21722.07479581
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02887910 eV

  energy without entropy =    -1004.02887910  energy(sigma->0) =    -1004.02887910


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




--------------------------------------- Iteration      7(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4450: real time      0.4462
    SETDIJ:  cpu time      1.8094: real time      1.8141
    TRIAL :  cpu time      1.9207: real time      1.9262
    CORREC:  cpu time      3.0803: real time      3.0888
    CHARGE:  cpu time      0.1466: real time      0.1471
    --------------------------------------------
      LOOP:  cpu time      7.4028: real time      7.4237

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6702807E-04  (-0.2756715E-04)
 number of electron     770.9999895 magnetization       1.0000000
 augmentation part      164.1619993 magnetization       0.0626964

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.65046177
  Ewald energy   TEWEN  =     -3239.37019608
  -Hartree energ DENC   =    -66394.63654270
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.86760358
  PAW double counting   =     84695.43102092   -92129.96516234
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21722.28283883
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02881207 eV

  energy without entropy =    -1004.02881207  energy(sigma->0) =    -1004.02881207


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




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


    POTLOK:  cpu time      0.4448: real time      0.4460
    SETDIJ:  cpu time      1.7294: real time      1.7342
    TRIAL :  cpu time      1.8411: real time      1.8463
    CORREC:  cpu time      3.1126: real time      3.1237
    CHARGE:  cpu time      0.1458: real time      0.1461
    --------------------------------------------
      LOOP:  cpu time      7.2747: real time      7.2976

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2960801E-04  (-0.1390808E-03)
 number of electron     770.9999895 magnetization       1.0000000
 augmentation part      164.1621852 magnetization       0.0626972

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.65046177
  Ewald energy   TEWEN  =     -3239.37019608
  -Hartree energ DENC   =    -66394.49968621
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.86285803
  PAW double counting   =     84695.19382109   -92129.63471584
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21722.50822604
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02884168 eV

  energy without entropy =    -1004.02884168  energy(sigma->0) =    -1004.02884168


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




--------------------------------------- Iteration      7(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4614: real time      0.4625
    SETDIJ:  cpu time      1.7641: real time      1.7689
    TRIAL :  cpu time      1.9251: real time      1.9306
    CORREC:  cpu time      3.4173: real time      3.4270
    CHARGE:  cpu time      0.1454: real time      0.1459
    --------------------------------------------
      LOOP:  cpu time      7.7146: real time      7.7363

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1390879E-03  (-0.4856457E-04)
 number of electron     770.9999895 magnetization       1.0000000
 augmentation part      164.1620345 magnetization       0.0627533

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.65046177
  Ewald energy   TEWEN  =     -3239.37019608
  -Hartree energ DENC   =    -66394.84203503
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.88065241
  PAW double counting   =     84694.94821377   -92129.41645816
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21722.15646106
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02898077 eV

  energy without entropy =    -1004.02898077  energy(sigma->0) =    -1004.02898077


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




--------------------------------------- Iteration      7(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4472: real time      0.4485
    SETDIJ:  cpu time      1.7590: real time      1.7638
    TRIAL :  cpu time      1.8583: real time      1.8635
    CORREC:  cpu time      3.1165: real time      3.1254
    CHARGE:  cpu time      0.1454: real time      0.1458
    --------------------------------------------
      LOOP:  cpu time      7.3275: real time      7.3481

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4942894E-04  (-0.1623695E-04)
 number of electron     770.9999895 magnetization       1.0000000
 augmentation part      164.1626288 magnetization       0.0627914

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.65046177
  Ewald energy   TEWEN  =     -3239.37019608
  -Hartree energ DENC   =    -66394.81337320
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.88067863
  PAW double counting   =     84694.71542792   -92129.14372769
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21722.22514316
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02903020 eV

  energy without entropy =    -1004.02903020  energy(sigma->0) =    -1004.02903020


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




--------------------------------------- Iteration      7(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4450: real time      0.4460
    SETDIJ:  cpu time      1.7949: real time      1.7998
    TRIAL :  cpu time      1.8414: real time      1.8467
    CORREC:  cpu time      3.0841: real time      3.0926
    CHARGE:  cpu time      0.1472: real time      0.1475
    --------------------------------------------
      LOOP:  cpu time      7.3138: real time      7.3339

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1523626E-04  (-0.1567923E-04)
 number of electron     770.9999895 magnetization       1.0000000
 augmentation part      164.1635065 magnetization       0.0627986

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.65046177
  Ewald energy   TEWEN  =     -3239.37019608
  -Hartree energ DENC   =    -66394.84858903
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.88206699
  PAW double counting   =     84694.72474065   -92129.18546707
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21722.15890427
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02904543 eV

  energy without entropy =    -1004.02904543  energy(sigma->0) =    -1004.02904543


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




--------------------------------------- Iteration      7(  11)  ---------------------------------------


    POTLOK:  cpu time      0.4493: real time      0.4507
    SETDIJ:  cpu time      1.7916: real time      1.7962
    TRIAL :  cpu time      1.8678: real time      1.8732
    CORREC:  cpu time      3.0744: real time      3.0829
    CHARGE:  cpu time      0.1460: real time      0.1465
    --------------------------------------------
      LOOP:  cpu time      7.3300: real time      7.3508

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1507229E-04  (-0.9603665E-05)
 number of electron     770.9999895 magnetization       1.0000000
 augmentation part      164.1634050 magnetization       0.0627787

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.65046177
  Ewald energy   TEWEN  =     -3239.37019608
  -Hartree energ DENC   =    -66394.85192012
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.88156754
  PAW double counting   =     84694.79875268   -92129.30766609
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21722.10690180
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02906051 eV

  energy without entropy =    -1004.02906051  energy(sigma->0) =    -1004.02906051


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




--------------------------------------- Iteration      7(  12)  ---------------------------------------


    POTLOK:  cpu time      0.4448: real time      0.4460
    SETDIJ:  cpu time      1.7366: real time      1.7413
    TRIAL :  cpu time      1.8595: real time      1.8647
    CORREC:  cpu time      3.3772: real time      3.3868
    CHARGE:  cpu time      0.1531: real time      0.1535
    --------------------------------------------
      LOOP:  cpu time      7.5721: real time      7.5936

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5948095E-05  (-0.4233337E-05)
 number of electron     770.9999895 magnetization       1.0000000
 augmentation part      164.1632328 magnetization       0.0627635

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.65046177
  Ewald energy   TEWEN  =     -3239.37019608
  -Hartree energ DENC   =    -66394.79653954
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.87895468
  PAW double counting   =     84694.80731257   -92129.30481706
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21722.17108441
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02906645 eV

  energy without entropy =    -1004.02906645  energy(sigma->0) =    -1004.02906645


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




--------------------------------------- Iteration      7(  13)  ---------------------------------------


    POTLOK:  cpu time      0.4634: real time      0.4647
    SETDIJ:  cpu time      1.7275: real time      1.7321
    TRIAL :  cpu time      1.8307: real time      1.8361
    CORREC:  cpu time      3.0825: real time      3.0912
    CHARGE:  cpu time      0.1458: real time      0.1461
    --------------------------------------------
      LOOP:  cpu time      7.2518: real time      7.2732

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5270995E-06  (-0.1890619E-05)
 number of electron     770.9999895 magnetization       1.0000000
 augmentation part      164.1630744 magnetization       0.0627671

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.65046177
  Ewald energy   TEWEN  =     -3239.37019608
  -Hartree energ DENC   =    -66394.79389121
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.87852803
  PAW double counting   =     84694.86657366   -92129.36383110
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21722.17355366
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02906698 eV

  energy without entropy =    -1004.02906698  energy(sigma->0) =    -1004.02906698


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




--------------------------------------- Iteration      7(  14)  ---------------------------------------


    POTLOK:  cpu time      0.4450: real time      0.4464
    SETDIJ:  cpu time      1.7808: real time      1.7857
    TRIAL :  cpu time      1.8667: real time      1.8731
    CORREC:  cpu time      3.0875: real time      3.0960
    CHARGE:  cpu time      0.1570: real time      0.1576
    --------------------------------------------
      LOOP:  cpu time      7.3388: real time      7.3622

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8053175E-06  (-0.1817932E-05)
 number of electron     770.9999895 magnetization       1.0000000
 augmentation part      164.1628144 magnetization       0.0627711

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.65046177
  Ewald energy   TEWEN  =     -3239.37019608
  -Hartree energ DENC   =    -66394.80244931
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.87876679
  PAW double counting   =     84694.90304382   -92129.39945666
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21722.16607974
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02906779 eV

  energy without entropy =    -1004.02906779  energy(sigma->0) =    -1004.02906779


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




--------------------------------------- Iteration      7(  15)  ---------------------------------------


    POTLOK:  cpu time      0.4449: real time      0.4459
    SETDIJ:  cpu time      1.7652: real time      1.7700
    TRIAL :  cpu time      1.8384: real time      1.8438
    CORREC:  cpu time      3.0700: real time      3.0786
    CHARGE:  cpu time      0.1515: real time      0.1518
    --------------------------------------------
      LOOP:  cpu time      7.2707: real time      7.2915

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1378023E-05  (-0.1555056E-05)
 number of electron     770.9999895 magnetization       1.0000000
 augmentation part      164.1627864 magnetization       0.0627717

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.65046177
  Ewald energy   TEWEN  =     -3239.37019608
  -Hartree energ DENC   =    -66394.78605687
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.87802074
  PAW double counting   =     84694.91528012   -92129.39979950
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21722.19362095
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02906916 eV

  energy without entropy =    -1004.02906916  energy(sigma->0) =    -1004.02906916


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




--------------------------------------- Iteration      7(  16)  ---------------------------------------


    POTLOK:  cpu time      0.4464: real time      0.4476
    SETDIJ:  cpu time      1.7357: real time      1.7403
    TRIAL :  cpu time      1.9257: real time      1.9314
